iterations/neb0_image03_iter23_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 05:17:47
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 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 12 2.77 4 2.77 14 2.77 19 2.80 25 2.80
26 2.80
4 0.161 0.913 0.001- 6 2.77 2 2.77 8 2.77 9 2.77 3 2.77 12 2.77 23 2.80 32 2.80
26 2.81
5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.911 0.163 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.81
32 2.81
7 0.661 0.413 0.001- 5 2.77 3 2.77 1 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80
25 2.81
8 0.161 0.163 0.001- 5 2.77 6 2.77 16 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.80
10 0.911 0.663 0.001- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 1 2.77 2 2.77 15 2.77 10 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 14 2.77 3 2.77 9 2.77 16 2.77 4 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 6 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80
31 2.81
14 0.411 0.413 0.001- 7 2.77 12 2.77 15 2.77 13 2.77 16 2.77 3 2.77 25 2.80 31 2.80
27 2.80
15 0.411 0.163 0.001- 11 2.77 16 2.77 2 2.77 14 2.77 13 2.77 8 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 22 2.80
27 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 19 2.77 18 2.77 21 2.77 30 2.77 20 2.77
28 2.77 10 2.80 1 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.77 17 2.77 29 2.77 24 2.77 44 2.77 19 2.77 25 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 25 2.77 18 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 27 2.77 22 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.494 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77
37 2.77 15 2.80 11 2.80 2 2.80
22 0.245 0.246 0.080- 31 2.76 39 2.77 24 2.77 27 2.77 20 2.77 35 2.77 33 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.81
23 0.245 0.996 0.080- 39 2.77 21 2.77 46 2.77 24 2.77 19 2.77 45 2.77 32 2.77 22 2.77
26 2.78 4 2.80 8 2.80 2 2.80
24 0.995 0.246 0.080- 46 2.76 44 2.77 20 2.77 22 2.77 35 2.77 23 2.77 18 2.77 29 2.78
32 2.78 5 2.80 8 2.80 6 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 18 2.77
29 2.78 14 2.80 3 2.80 7 2.81
26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 43 2.77 28 2.77 27 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.81
27 0.244 0.496 0.080- 34 2.76 43 2.77 28 2.77 22 2.77 20 2.77 31 2.77 25 2.77 26 2.77
33 2.77 14 2.80 16 2.80 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 27 2.77 20 2.77 47 2.77 26 2.77 32 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 48 2.77 30 2.77 25 2.78 32 2.78 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77 31 2.77
28 2.78 9 2.80 11 2.80 13 2.80
31 0.494 0.246 0.080- 22 2.76 33 2.76 42 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77
29 2.78 15 2.80 14 2.80 13 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.329 0.158- 31 2.76 43 2.77 22 2.77 35 2.77 27 2.77 37 2.77 42 2.77 34 2.77
39 2.78 49 2.78 51 2.78 50 2.80
34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.77 36 2.78
43 2.78 53 2.78 55 2.79 51 2.80
35 0.079 0.329 0.158- 51 2.76 24 2.77 34 2.77 22 2.77 33 2.77 39 2.77 36 2.77 46 2.78
20 2.78 44 2.78 58 2.79 57 2.80
36 0.828 0.579 0.158- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 55 2.77 38 2.77 35 2.77
34 2.78 40 2.78 64 2.80 58 2.80
37 0.578 0.079 0.158- 48 2.76 30 2.76 42 2.77 40 2.77 31 2.77 33 2.77 21 2.77 39 2.78
38 2.78 50 2.79 56 2.79 52 2.82
38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 45 2.77 36 2.77 40 2.77 41 2.78
37 2.78 56 2.79 61 2.79 64 2.80
39 0.328 0.079 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.77
34 2.77 36 2.78 56 2.80 54 2.80
41 0.578 0.578 0.158- 43 2.77 42 2.77 44 2.77 25 2.77 36 2.77 18 2.77 38 2.78 19 2.78
45 2.78 62 2.79 64 2.79 60 2.82
42 0.579 0.329 0.158- 48 2.76 29 2.76 44 2.76 41 2.77 37 2.77 31 2.77 43 2.77 25 2.77
33 2.77 49 2.78 60 2.82 52 2.83
43 0.329 0.578 0.158- 25 2.76 53 2.77 41 2.77 27 2.77 33 2.77 26 2.77 42 2.77 45 2.77
47 2.77 34 2.78 49 2.80 62 2.80
44 0.828 0.329 0.158- 42 2.76 41 2.77 24 2.77 29 2.77 36 2.77 48 2.77 46 2.77 18 2.77
35 2.78 58 2.79 59 2.80 60 2.82
45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 47 2.77 23 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.79 61 2.79 62 2.80
46 0.078 0.079 0.158- 32 2.76 24 2.76 23 2.77 44 2.77 48 2.77 45 2.77 47 2.77 39 2.77
35 2.78 57 2.79 59 2.79 63 2.80
47 0.078 0.829 0.158- 53 2.76 26 2.77 32 2.77 28 2.77 34 2.77 45 2.77 40 2.77 46 2.77
43 2.77 48 2.78 63 2.79 54 2.80
48 0.828 0.079 0.158- 42 2.76 37 2.76 30 2.77 32 2.77 44 2.77 40 2.77 46 2.77 29 2.77
47 2.78 59 2.79 54 2.80 52 2.82
49 0.414 0.409 0.236- 52 2.75 60 2.76 50 2.77 42 2.78 33 2.78 62 2.80 43 2.80 51 2.80
53 2.80
50 0.412 0.160 0.237- 56 2.76 61 2.77 49 2.77 57 2.77 52 2.78 51 2.79 37 2.79 39 2.79
33 2.80
51 0.161 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.79 55 2.79 34 2.80 53 2.80
49 2.80
52 0.662 0.162 0.238- 49 2.75 60 2.76 54 2.76 59 2.77 56 2.77 50 2.78 48 2.82 37 2.82
42 2.83
53 0.162 0.663 0.235- 68 2.68 47 2.76 63 2.76 43 2.77 54 2.78 62 2.78 34 2.78 51 2.80
55 2.80 49 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80
40 2.80
55 0.909 0.663 0.236- 56 2.75 64 2.75 36 2.77 40 2.77 54 2.78 58 2.78 51 2.79 34 2.79
53 2.80
56 0.661 0.912 0.237- 55 2.75 50 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 37 2.79
40 2.80
57 0.162 0.161 0.237- 63 2.76 59 2.77 61 2.77 51 2.77 50 2.77 58 2.78 46 2.79 35 2.80
39 2.80
58 0.911 0.411 0.237- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.79
36 2.80
59 0.912 0.161 0.237- 60 2.77 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.79
44 2.80
60 0.662 0.411 0.238- 49 2.76 58 2.76 52 2.76 59 2.77 64 2.77 62 2.78 44 2.82 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.75 63 2.76 50 2.77 64 2.77 56 2.77 57 2.77 38 2.79 45 2.79
39 2.80
62 0.413 0.662 0.237- 66 2.26 64 2.75 61 2.75 63 2.77 53 2.78 60 2.78 41 2.79 49 2.80
45 2.80 43 2.80
63 0.162 0.912 0.237- 57 2.76 53 2.76 61 2.76 59 2.77 62 2.77 54 2.78 47 2.79 45 2.79
46 2.80
64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.561 0.373 0.324- 69 1.42 71 1.48 66 2.00
66 0.451 0.575 0.309- 69 1.02 65 2.00 62 2.26
67 0.255 0.494 0.326- 70 1.01 68 1.56
68 0.113 0.635 0.324- 70 0.99 67 1.56 53 2.68
69 0.433 0.500 0.322- 66 1.02 65 1.42
70 0.156 0.537 0.314- 68 0.99 67 1.01
71 0.590 0.358 0.374- 65 1.48
72 0.329 0.478 0.396-
73 0.458 0.495 0.389-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660979500 0.663082480 0.000910710
0.411092670 0.912956340 0.000749880
0.411143770 0.663028320 0.001017040
0.161087740 0.913065060 0.000904870
0.911178980 0.412860660 0.001002730
0.911148130 0.162956090 0.000980300
0.661120350 0.413009910 0.000891610
0.160973170 0.163080640 0.000898000
0.911098280 0.913040200 0.001082900
0.910969000 0.663016220 0.000959030
0.661003480 0.912969660 0.000927490
0.161126230 0.662974980 0.001007230
0.661159550 0.162884790 0.000947860
0.411135880 0.412963560 0.001037610
0.411086560 0.162961070 0.001004900
0.161102180 0.412916950 0.000972460
0.744469920 0.746021880 0.080013850
0.744560810 0.496076520 0.080021640
0.494457670 0.746255850 0.080128570
0.994866400 0.496037100 0.080140220
0.494419350 0.996059360 0.080033350
0.244587500 0.246431130 0.080205520
0.244623690 0.996283690 0.079839140
0.995016960 0.246463990 0.080282830
0.494162920 0.496336920 0.080143580
0.244591660 0.745870390 0.080179450
0.244448390 0.496080210 0.080209660
0.994869530 0.745610500 0.080141750
0.744617490 0.246131970 0.080047150
0.744454410 0.996129310 0.080129620
0.494035180 0.246287510 0.080151230
0.994958370 0.995493750 0.080276170
0.328387030 0.329115030 0.158001380
0.077953890 0.578958580 0.157457950
0.078622110 0.328968720 0.158115770
0.827825410 0.578556590 0.157546700
0.578408080 0.079269830 0.157865960
0.578116820 0.828819970 0.157669530
0.328259920 0.078711980 0.157627040
0.827873820 0.829434380 0.157547340
0.578353430 0.578216630 0.157949070
0.578708350 0.328589440 0.157798030
0.328805190 0.578455100 0.157826150
0.827957040 0.328868680 0.157849600
0.327994070 0.829121390 0.157591610
0.077807630 0.079049660 0.157616290
0.078396520 0.828570770 0.157976720
0.827733590 0.079251510 0.157899050
0.414234220 0.409342900 0.236411510
0.412203200 0.160494040 0.236556370
0.160581000 0.411260470 0.236116400
0.662019360 0.161698100 0.237896230
0.161943580 0.662826820 0.235408210
0.910859590 0.912320910 0.236731760
0.909164760 0.662800130 0.235558380
0.661352300 0.911868810 0.236557700
0.161937260 0.160578150 0.236591690
0.910886330 0.411379480 0.236637460
0.911810400 0.161371200 0.236610770
0.662317830 0.410640670 0.237851510
0.411985900 0.911074210 0.236623710
0.412669430 0.662480220 0.236764970
0.162193170 0.911945360 0.236642140
0.661500270 0.661201150 0.236684870
0.560713290 0.372823220 0.324373570
0.451495550 0.575357830 0.308919670
0.254911110 0.494430690 0.325793330
0.113112570 0.634706310 0.324062420
0.433130420 0.500433370 0.321692580
0.156063830 0.536572040 0.314418180
0.589944270 0.358408420 0.374463040
0.329163740 0.477815930 0.395881790
0.458222230 0.495193740 0.388956560
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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)
0.66097950 0.66308248 0.00091071
0.41109267 0.91295634 0.00074988
0.41114377 0.66302832 0.00101704
0.16108774 0.91306506 0.00090487
0.91117898 0.41286066 0.00100273
0.91114813 0.16295609 0.00098030
0.66112035 0.41300991 0.00089161
0.16097317 0.16308064 0.00089800
0.91109828 0.91304020 0.00108290
0.91096900 0.66301622 0.00095903
0.66100348 0.91296966 0.00092749
0.16112623 0.66297498 0.00100723
0.66115955 0.16288479 0.00094786
0.41113588 0.41296356 0.00103761
0.41108656 0.16296107 0.00100490
0.16110218 0.41291695 0.00097246
0.74446992 0.74602188 0.08001385
0.74456081 0.49607652 0.08002164
0.49445767 0.74625585 0.08012857
0.99486640 0.49603710 0.08014022
0.49441935 0.99605936 0.08003335
0.24458750 0.24643113 0.08020552
0.24462369 0.99628369 0.07983914
0.99501696 0.24646399 0.08028283
0.49416292 0.49633692 0.08014358
0.24459166 0.74587039 0.08017945
0.24444839 0.49608021 0.08020966
0.99486953 0.74561050 0.08014175
0.74461749 0.24613197 0.08004715
0.74445441 0.99612931 0.08012962
0.49403518 0.24628751 0.08015123
0.99495837 0.99549375 0.08027617
0.32838703 0.32911503 0.15800138
0.07795389 0.57895858 0.15745795
0.07862211 0.32896872 0.15811577
0.82782541 0.57855659 0.15754670
0.57840808 0.07926983 0.15786596
0.57811682 0.82881997 0.15766953
0.32825992 0.07871198 0.15762704
0.82787382 0.82943438 0.15754734
0.57835343 0.57821663 0.15794907
0.57870835 0.32858944 0.15779803
0.32880519 0.57845510 0.15782615
0.82795704 0.32886868 0.15784960
0.32799407 0.82912139 0.15759161
0.07780763 0.07904966 0.15761629
0.07839652 0.82857077 0.15797672
0.82773359 0.07925151 0.15789905
0.41423422 0.40934290 0.23641151
0.41220320 0.16049404 0.23655637
0.16058100 0.41126047 0.23611640
0.66201936 0.16169810 0.23789623
0.16194358 0.66282682 0.23540821
0.91085959 0.91232091 0.23673176
0.90916476 0.66280013 0.23555838
0.66135230 0.91186881 0.23655770
0.16193726 0.16057815 0.23659169
0.91088633 0.41137948 0.23663746
0.91181040 0.16137120 0.23661077
0.66231783 0.41064067 0.23785151
0.41198590 0.91107421 0.23662371
0.41266943 0.66248022 0.23676497
0.16219317 0.91194536 0.23664214
0.66150027 0.66120115 0.23668487
0.56071329 0.37282322 0.32437357
0.45149555 0.57535783 0.30891967
0.25491111 0.49443069 0.32579333
0.11311257 0.63470631 0.32406242
0.43313042 0.50043337 0.32169258
0.15606383 0.53657204 0.31441818
0.58994427 0.35840842 0.37446304
0.32916374 0.47781593 0.39588179
0.45822223 0.49519374 0.38895656
position of ions in cartesian coordinates (Angst):
11.00397709 6.36661059 0.02645832
9.61867008 8.76578357 0.02178582
8.23377333 6.36609058 0.02954746
6.84749333 8.76682745 0.02628866
12.39082152 3.96409667 0.02913172
11.00514619 1.56462884 0.02848008
9.61927408 3.96552970 0.02590342
2.68872254 1.56582471 0.02608907
15.16264669 8.76658875 0.03146086
13.77521814 6.36597440 0.02786213
12.38947985 8.76591146 0.02694582
5.46155840 6.36557843 0.02926246
8.23315278 1.56394425 0.02753762
6.84746455 3.96508467 0.03014507
5.46104163 1.56467665 0.02919477
4.07510777 3.96463714 0.02825231
12.38939730 7.16295627 2.32459532
11.00484557 4.76309678 2.32482164
9.61883372 7.16520274 2.32792821
13.77973987 4.76271829 2.32826667
11.00318194 9.56370024 2.32516184
4.07779539 2.36611747 2.33016380
8.23496623 9.56585415 2.31951957
12.39791325 2.36643298 2.33240984
8.23015295 4.76559702 2.32836429
6.84645770 7.16150173 2.32940640
5.46017010 4.76313221 2.33028407
15.16327205 7.15900639 2.32831112
9.61991905 2.36324508 2.32556277
13.77568319 9.56437187 2.32795872
6.84260050 2.36473850 2.32858654
16.54947212 9.55826952 2.33221635
5.46522633 3.16000995 4.59032116
4.07369441 5.55889190 4.57453321
2.69529680 3.15860515 4.59364447
12.38521587 5.55503218 4.57711161
6.85218029 0.76111216 4.58638688
11.00404428 7.95794514 4.58068012
4.07572047 0.75575594 4.57944568
13.77648089 7.96384442 4.57713020
9.61746065 5.55176804 4.58880143
8.23759996 3.15496348 4.58441335
6.85206645 5.55405772 4.58523031
11.00254299 3.15764461 4.58591158
8.23262950 7.96083924 4.57841635
1.30085312 0.75899819 4.57913337
5.46231431 7.95555244 4.58960473
9.61632551 0.76093626 4.58734823
6.86174458 3.93032077 6.86832455
5.45974585 1.54098937 6.87253308
4.06014688 3.94873239 6.85975089
8.23610705 1.55255020 6.91145924
5.46979896 6.36415587 6.83917626
15.15601301 8.75968246 6.87762858
13.75401683 6.36389960 6.84353906
12.38724467 8.75534161 6.87257172
2.68553888 1.54179696 6.87355921
12.37936609 3.94987507 6.87488894
11.00370295 1.54941146 6.87411353
9.61941666 3.94278136 6.91016002
9.61813974 8.74771223 6.87448947
8.24764980 6.36082797 6.87859341
6.85354212 8.75607661 6.87502491
10.99932175 6.34854694 6.87626631
8.28329826 3.57967573 9.42383454
8.19515253 5.52431917 8.97486147
5.56702519 4.74729429 9.46508199
4.77252986 6.09415576 9.41479488
7.57620024 4.80492924 9.34594531
4.70472380 5.15191599 9.13460645
8.52747147 3.44127151 10.87905445
6.29815352 4.58776706 11.50132080
7.82534499 4.75462074 11.30012616
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4222092E+04 (-0.2537790E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.440783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009623 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191589
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404771.78769329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26626881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00067773
eigenvalues EBANDS = 2484.81344745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.09238375 eV
energy without entropy = 4222.09170602 energy(sigma->0) = 4222.09215784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4324263E+04 (-0.3918452E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.440783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009623 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191589
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404771.78769329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26626881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00212812
eigenvalues EBANDS = -1839.45128081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.17089412 eV
energy without entropy = -102.17302224 energy(sigma->0) = -102.17160350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3229136E+03 (-0.3019150E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.440783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009623 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191589
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404771.78769329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26626881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00886250
eigenvalues EBANDS = -2162.37156704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.08444598 eV
energy without entropy = -425.09330847 energy(sigma->0) = -425.08740014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8697202E+01 (-0.8584224E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.440783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009623 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191589
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404771.78769329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26626881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01093860
eigenvalues EBANDS = -2171.07084548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.78164830 eV
energy without entropy = -433.79258691 energy(sigma->0) = -433.78529450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.2914490E+00 (-0.2905499E+00)
number of electron 674.0000010 magnetization 69.8710448
augmentation part 188.2644612 magnetization 53.6217903
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.440783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97116E+01 rms(broyden)= 0.97112E+01
rms(prec ) = 0.97896E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191589
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404771.78769329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26626881
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01103309
eigenvalues EBANDS = -2171.36238897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.07309731 eV
energy without entropy = -434.08413040 energy(sigma->0) = -434.07677501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9672
total energy-change (2. order) : 0.4597492E+02 (-0.1076987E+02)
number of electron 674.0000010 magnetization 67.6032807
augmentation part 199.8018849 magnetization 49.8827472
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.828525 electrons x Angstroem
Tr[quadrupol] -14435.817396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020083 eV
added-field ion interaction 1.954565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74910E+01 rms(broyden)= 0.74902E+01
rms(prec ) = 0.81209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7915
0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58677517
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -403926.04492948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17831864
PAW double counting = 51848.56677432 -50140.33164031
entropy T*S EENTRO = -0.00129622
eigenvalues EBANDS = -2887.33802613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.09818056 eV
energy without entropy = -388.09688433 energy(sigma->0) = -388.09774848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.3974055E+03 (-0.3939373E+02)
number of electron 674.0000009 magnetization 66.3317276
augmentation part 182.0691747 magnetization 46.9376650
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.666574 electrons x Angstroem
Tr[quadrupol] -14458.494107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.300211 eV
added-field ion interaction -115.180193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15258E+02 rms(broyden)= 0.15258E+02
rms(prec ) = 0.20297E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5235
0.9223 0.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1237.17188886
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404797.85411231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29745939
PAW double counting = 55054.43997228 -53372.88951657
entropy T*S EENTRO = -0.00367394
eigenvalues EBANDS = -2255.95155506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -785.50369391 eV
energy without entropy = -785.50001997 energy(sigma->0) = -785.50246926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9946
total energy-change (2. order) : 0.3056129E+03 (-0.8626801E+01)
number of electron 674.0000010 magnetization 62.9958828
augmentation part 195.0969092 magnetization 52.7129243
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.594413 electrons x Angstroem
Tr[quadrupol] -14458.076342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010337 eV
added-field ion interaction 15.590366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84098E+01 rms(broyden)= 0.84094E+01
rms(prec ) = 0.94784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5979
1.3112 0.3393 0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.23232158
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404658.00161985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.63114842
PAW double counting = 56693.15946512 -55032.31335295
entropy T*S EENTRO = 0.00747574
eigenvalues EBANDS = -2200.89206702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.89078551 eV
energy without entropy = -479.89826125 energy(sigma->0) = -479.89327742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) : 0.5161551E+02 (-0.7459583E+01)
number of electron 674.0000010 magnetization 60.0595574
augmentation part 199.9607534 magnetization 50.6255684
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.427346 electrons x Angstroem
Tr[quadrupol] -14436.074548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.059603 eV
added-field ion interaction -45.954053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63061E+01 rms(broyden)= 0.63059E+01
rms(prec ) = 0.87027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
1.7687 0.6271 0.3175 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.63863710
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -403965.93404717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.92092747
PAW double counting = 59750.32366701 -58123.99662520
entropy T*S EENTRO = -0.01401180
eigenvalues EBANDS = -2752.49966695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.27527609 eV
energy without entropy = -428.26126429 energy(sigma->0) = -428.27060549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) : 0.5828024E+02 (-0.2954057E+01)
number of electron 674.0000010 magnetization 58.1956416
augmentation part 200.2748446 magnetization 39.6275154
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.846386 electrons x Angstroem
Tr[quadrupol] -14461.333626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020958 eV
added-field ion interaction -27.249775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31564E+01 rms(broyden)= 0.31561E+01
rms(prec ) = 0.35795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6944
2.0777 0.4596 0.4596 0.3606 0.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.38156011
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404549.54214873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12116785
PAW double counting = 60629.01989048 -59003.39204807
entropy T*S EENTRO = -0.00696870
eigenvalues EBANDS = -2134.86233459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.99503820 eV
energy without entropy = -369.98806950 energy(sigma->0) = -369.99271530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9943
total energy-change (2. order) : 0.1433408E+01 (-0.1390360E+01)
number of electron 674.0000010 magnetization 56.8819355
augmentation part 201.3408487 magnetization 40.9999981
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.276496 electrons x Angstroem
Tr[quadrupol] -14452.360221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002237 eV
added-field ion interaction -9.726861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18739E+01 rms(broyden)= 0.18732E+01
rms(prec ) = 0.19603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6721
2.0644 0.5967 0.5967 0.1143 0.3302 0.3302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.92319526
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404355.42916594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.44656315
PAW double counting = 61512.38565755 -59896.35401256
entropy T*S EENTRO = -0.02484506
eigenvalues EBANDS = -2331.79486626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.56163040 eV
energy without entropy = -368.53678534 energy(sigma->0) = -368.55334871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10266
total energy-change (2. order) :-0.2298203E+01 (-0.3454484E+00)
number of electron 674.0000010 magnetization 55.7295024
augmentation part 201.0244123 magnetization 39.2618737
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.021153 electrons x Angstroem
Tr[quadrupol] -14452.528526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.744154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12801E+01 rms(broyden)= 0.12800E+01
rms(prec ) = 0.13385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
2.0279 0.7190 0.7190 0.1143 0.4081 0.3325 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39643367
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404367.61024804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.91723265
PAW double counting = 61455.05611977 -59836.32461268
entropy T*S EENTRO = -0.00667486
eigenvalues EBANDS = -2333.57392787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.85983389 eV
energy without entropy = -370.85315903 energy(sigma->0) = -370.85760894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) :-0.2629719E+01 (-0.1907664E+00)
number of electron 674.0000010 magnetization 53.6593670
augmentation part 200.8270650 magnetization 37.8642845
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.040331 electrons x Angstroem
Tr[quadrupol] -14451.554819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 1.418819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13636E+01 rms(broyden)= 0.13636E+01
rms(prec ) = 0.14453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
2.0193 0.8977 0.8977 0.5466 0.1143 0.3507 0.3507 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07106373
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404355.19473929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45729382
PAW double counting = 61375.77067431 -59755.37423441
entropy T*S EENTRO = -0.00577645
eigenvalues EBANDS = -2349.49967800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.48955284 eV
energy without entropy = -373.48377639 energy(sigma->0) = -373.48762735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.3591091E+01 (-0.1462945E+00)
number of electron 674.0000010 magnetization 50.7896816
augmentation part 200.7104118 magnetization 34.8126210
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.163452 electrons x Angstroem
Tr[quadrupol] -14449.855855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000782 eV
added-field ion interaction 9.651539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11147E+01 rms(broyden)= 0.11146E+01
rms(prec ) = 0.11589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
2.1016 1.1161 1.1161 0.6853 0.1143 0.4512 0.3317 0.3317 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.30304988
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404321.63755533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.85983661
PAW double counting = 61357.45991958 -59736.20707400
entropy T*S EENTRO = -0.00474376
eigenvalues EBANDS = -2393.13992076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.08064433 eV
energy without entropy = -377.07590057 energy(sigma->0) = -377.07906307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) :-0.4928640E+01 (-0.1358797E+00)
number of electron 674.0000010 magnetization 48.1876170
augmentation part 200.6263553 magnetization 32.4205481
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.530911 electrons x Angstroem
Tr[quadrupol] -14447.915759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008246 eV
added-field ion interaction 18.676982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76043E+00 rms(broyden)= 0.76039E+00
rms(prec ) = 0.79606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
2.0753 1.2222 1.2222 0.7280 0.4603 0.4603 0.1143 0.3203 0.3203 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.32102839
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404290.70696231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35946610
PAW double counting = 61421.00123946 -59800.17268469
entropy T*S EENTRO = -0.00155199
eigenvalues EBANDS = -2434.09566280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.00928438 eV
energy without entropy = -382.00773239 energy(sigma->0) = -382.00876705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10860
total energy-change (2. order) :-0.6202204E+01 (-0.1324508E+00)
number of electron 674.0000010 magnetization 46.1102187
augmentation part 200.4973487 magnetization 31.2751617
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.598261 electrons x Angstroem
Tr[quadrupol] -14447.047810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010471 eV
added-field ion interaction 35.326248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76157E+00 rms(broyden)= 0.76154E+00
rms(prec ) = 0.79044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7225
1.9290 1.9290 0.8342 0.8342 0.5803 0.5803 0.1143 0.3369 0.3369 0.2676
0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.96806942
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404268.44320450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.04541478
PAW double counting = 61364.47504053 -59742.95696331
entropy T*S EENTRO = -0.00558504
eigenvalues EBANDS = -2475.58010342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.21148809 eV
energy without entropy = -388.20590305 energy(sigma->0) = -388.20962641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11033
total energy-change (2. order) :-0.3167193E+01 (-0.1058835E+00)
number of electron 674.0000010 magnetization 42.7990116
augmentation part 200.3684346 magnetization 28.6089799
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.554905 electrons x Angstroem
Tr[quadrupol] -14446.364043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009008 eV
added-field ion interaction 36.077367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72632E+00 rms(broyden)= 0.72630E+00
rms(prec ) = 0.78019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7868
2.2768 2.2768 1.0339 1.0339 0.6010 0.6010 0.1143 0.3487 0.3487 0.3427
0.2621 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.72065073
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404259.69114018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.33541624
PAW double counting = 61248.84612210 -59626.10421373
entropy T*S EENTRO = -0.00944156
eigenvalues EBANDS = -2487.76191793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.37868088 eV
energy without entropy = -391.36923933 energy(sigma->0) = -391.37553370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11670
total energy-change (2. order) :-0.4570033E+01 (-0.1730334E+00)
number of electron 674.0000010 magnetization 40.4661845
augmentation part 200.2242724 magnetization 27.4763644
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.598495 electrons x Angstroem
Tr[quadrupol] -14446.551410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010479 eV
added-field ion interaction 38.911401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66890E+00 rms(broyden)= 0.66889E+00
rms(prec ) = 0.70548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8000
2.4831 2.4831 1.1205 1.1205 0.5971 0.5971 0.1143 0.4044 0.4044 0.3156
0.3156 0.2035 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.55321462
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404266.80428214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.53336971
PAW double counting = 61132.59372911 -59508.92048153
entropy T*S EENTRO = -0.01790446
eigenvalues EBANDS = -2486.17220297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.94871421 eV
energy without entropy = -395.93080975 energy(sigma->0) = -395.94274606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11180
total energy-change (2. order) :-0.2475536E+01 (-0.6956846E-01)
number of electron 674.0000010 magnetization 37.4932411
augmentation part 200.1850618 magnetization 25.3172292
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.631058 electrons x Angstroem
Tr[quadrupol] -14446.797642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011651 eV
added-field ion interaction 41.028508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55125E+00 rms(broyden)= 0.55124E+00
rms(prec ) = 0.57035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
2.5998 2.5998 1.1705 1.1705 0.5935 0.5935 0.5314 0.4596 0.1143 0.3274
0.3274 0.2589 0.2012 0.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.66914950
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404269.49012537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.80027430
PAW double counting = 61094.49568178 -59470.74397630
entropy T*S EENTRO = -0.01869360
eigenvalues EBANDS = -2486.42240429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.42425053 eV
energy without entropy = -398.40555693 energy(sigma->0) = -398.41801933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) :-0.3013869E+01 (-0.7404226E-01)
number of electron 674.0000010 magnetization 32.5771476
augmentation part 200.1915027 magnetization 21.4573256
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.628661 electrons x Angstroem
Tr[quadrupol] -14446.771667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011562 eV
added-field ion interaction 37.121263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47973E+00 rms(broyden)= 0.47972E+00
rms(prec ) = 0.49036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
3.5551 2.3322 1.2885 1.2885 0.7367 0.7367 0.6121 0.4548 0.4548 0.1143
0.3265 0.3265 0.2616 0.2041 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.76199366
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404268.04813359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.42130464
PAW double counting = 61075.89880862 -59452.39933533
entropy T*S EENTRO = -0.01542667
eigenvalues EBANDS = -2484.34317445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.43811967 eV
energy without entropy = -401.42269300 energy(sigma->0) = -401.43297744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12557
total energy-change (2. order) :-0.4530832E+01 (-0.1559540E+00)
number of electron 674.0000010 magnetization 26.3120763
augmentation part 200.0917500 magnetization 16.8392800
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.533972 electrons x Angstroem
Tr[quadrupol] -14447.067623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008342 eV
added-field ion interaction 26.750547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47001E+00 rms(broyden)= 0.47000E+00
rms(prec ) = 0.49453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9448
5.0863 2.2168 1.4219 1.4219 0.8265 0.8265 0.6270 0.4627 0.4627 0.1143
0.3268 0.3268 0.3379 0.2549 0.2033 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.39449760
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404272.68417816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.78528607
PAW double counting = 61026.66544919 -59403.14786051
entropy T*S EENTRO = -0.01491730
eigenvalues EBANDS = -2470.25307187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.96895153 eV
energy without entropy = -405.95403423 energy(sigma->0) = -405.96397910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12999
total energy-change (2. order) :-0.3867453E+01 (-0.1858067E+00)
number of electron 674.0000010 magnetization 24.5276944
augmentation part 199.9599789 magnetization 17.5733319
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.357311 electrons x Angstroem
Tr[quadrupol] -14448.117760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003735 eV
added-field ion interaction 14.702065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49698E+00 rms(broyden)= 0.49695E+00
rms(prec ) = 0.54296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9314
5.4414 2.2494 1.4427 1.4427 0.8441 0.8441 0.6140 0.4557 0.4557 0.1143
0.3623 0.3322 0.3322 0.2504 0.2504 0.2033 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.35062251
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404286.37371493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63251021
PAW double counting = 60941.00040467 -59317.25016847
entropy T*S EENTRO = -0.02815970
eigenvalues EBANDS = -2445.45374247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83640471 eV
energy without entropy = -409.80824501 energy(sigma->0) = -409.82701815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10807
total energy-change (2. order) :-0.6422023E+00 (-0.1779944E-01)
number of electron 674.0000010 magnetization 23.8823797
augmentation part 199.9222208 magnetization 17.7521735
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.286437 electrons x Angstroem
Tr[quadrupol] -14448.690952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002400 eV
added-field ion interaction 10.931201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47046E+00 rms(broyden)= 0.47046E+00
rms(prec ) = 0.51223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8839
5.4642 2.2558 1.4441 1.4441 0.8451 0.8451 0.6118 0.4508 0.4508 0.1143
0.3327 0.3327 0.3571 0.2454 0.2454 0.2031 0.1987 0.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.58109305
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404293.87949649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10455663
PAW double counting = 60906.76125378 -59282.89778331
entropy T*S EENTRO = -0.03136140
eigenvalues EBANDS = -2434.40271272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47860701 eV
energy without entropy = -410.44724560 energy(sigma->0) = -410.46815321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10551
total energy-change (2. order) :-0.2384461E+00 (-0.4018955E-02)
number of electron 674.0000010 magnetization 24.6487179
augmentation part 199.9141028 magnetization 18.8731319
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.260265 electrons x Angstroem
Tr[quadrupol] -14448.929930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001982 eV
added-field ion interaction 9.155889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47201E+00 rms(broyden)= 0.47201E+00
rms(prec ) = 0.51065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8875
5.4275 2.2132 1.4418 1.4418 0.6706 0.8548 0.8548 0.6243 0.4983 0.4983
0.1143 0.3932 0.3315 0.3315 0.3104 0.2580 0.2033 0.1980 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.80619987
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404296.87846463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89315903
PAW double counting = 60893.80537964 -59269.91104159
entropy T*S EENTRO = -0.03160733
eigenvalues EBANDS = -2429.68652155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71705310 eV
energy without entropy = -410.68544577 energy(sigma->0) = -410.70651732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.1984364E+00 (-0.1741949E-02)
number of electron 674.0000010 magnetization 27.8641222
augmentation part 199.9269154 magnetization 21.6223459
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.281644 electrons x Angstroem
Tr[quadrupol] -14448.647461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002321 eV
added-field ion interaction 9.907984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46406E+00 rms(broyden)= 0.46406E+00
rms(prec ) = 0.50743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
5.8594 2.2251 2.0836 1.4535 1.4535 0.8879 0.8879 0.6589 0.6077 0.6077
0.1143 0.4105 0.4105 0.3265 0.3265 0.2828 0.2559 0.2035 0.2002 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.55795547
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404293.94369783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08106586
PAW double counting = 60909.01269053 -59285.15989864
entropy T*S EENTRO = -0.03085461
eigenvalues EBANDS = -2433.32172088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51861665 eV
energy without entropy = -410.48776204 energy(sigma->0) = -410.50833178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12948
total energy-change (2. order) : 0.5383689E+00 (-0.1613441E-01)
number of electron 674.0000010 magnetization 31.3084845
augmentation part 199.9662780 magnetization 23.1660352
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.345943 electrons x Angstroem
Tr[quadrupol] -14447.910375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003501 eV
added-field ion interaction 12.169971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43346E+00 rms(broyden)= 0.43345E+00
rms(prec ) = 0.46508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
6.3170 4.3046 1.9433 1.4973 1.4973 0.9434 0.9434 0.6962 0.6962 0.5945
0.4716 0.4716 0.1143 0.3279 0.3279 0.3355 0.2596 0.2520 0.2036 0.2000
0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.81876228
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404287.84273851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70655354
PAW double counting = 60969.38688058 -59345.77724077
entropy T*S EENTRO = -0.01568550
eigenvalues EBANDS = -2441.54262281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98024773 eV
energy without entropy = -409.96456223 energy(sigma->0) = -409.97501923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13487
total energy-change (2. order) : 0.2812660E+00 (-0.1548328E-01)
number of electron 674.0000010 magnetization 32.5671849
augmentation part 199.9828254 magnetization 23.0667387
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.396725 electrons x Angstroem
Tr[quadrupol] -14447.398110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004605 eV
added-field ion interaction 13.956435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50748E+00 rms(broyden)= 0.50747E+00
rms(prec ) = 0.52034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
6.1894 4.8973 1.9512 1.5020 1.5020 0.9534 0.9534 0.6954 0.6954 0.5810
0.4743 0.4743 0.1143 0.3280 0.3280 0.3370 0.2590 0.2514 0.2036 0.2000
0.1726 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.60412310
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404284.59428404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20989345
PAW double counting = 61018.39346425 -59395.00287509
entropy T*S EENTRO = -0.00969793
eigenvalues EBANDS = -2446.58544889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.69898170 eV
energy without entropy = -409.68928377 energy(sigma->0) = -409.69574905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) : 0.2292128E+00 (-0.1520783E-02)
number of electron 674.0000010 magnetization 24.4900131
augmentation part 199.9902020 magnetization 14.6582739
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.414823 electrons x Angstroem
Tr[quadrupol] -14447.112254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005034 eV
added-field ion interaction 14.593081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54203E+00 rms(broyden)= 0.54203E+00
rms(prec ) = 0.55313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0433
8.1735 1.6568 1.6568 1.8511 1.6115 1.6115 0.9209 0.9209 0.7675 0.7675
0.5501 0.5501 0.4729 0.1143 0.3611 0.3278 0.3278 0.2784 0.2563 0.2419
0.2035 0.2002 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.24033918
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404281.89851552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49496270
PAW double counting = 61030.48551359 -59407.09260640
entropy T*S EENTRO = -0.00969173
eigenvalues EBANDS = -2449.97561422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46976894 eV
energy without entropy = -409.46007721 energy(sigma->0) = -409.46653837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15578
total energy-change (2. order) :-0.1573033E+01 (-0.5894391E-01)
number of electron 674.0000010 magnetization 17.7042471
augmentation part 199.9518800 magnetization 10.7400033
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.270317 electrons x Angstroem
Tr[quadrupol] -14450.067921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002138 eV
added-field ion interaction 19.994392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55959E+00 rms(broyden)= 0.55958E+00
rms(prec ) = 0.58019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1448
10.4490 1.9793 1.9793 1.9109 1.7189 1.7189 0.9257 0.9257 0.7791 0.7791
0.5579 0.5579 0.4398 0.1143 0.3843 0.3269 0.3269 0.2998 0.2601 0.2527
0.2038 0.2000 0.2124 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.64454638
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404306.65515428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74801607
PAW double counting = 60956.37390081 -59333.12047220
entropy T*S EENTRO = -0.02599571
eigenvalues EBANDS = -2430.29348599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.04280147 eV
energy without entropy = -411.01680576 energy(sigma->0) = -411.03413623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15459
total energy-change (2. order) :-0.7302298E+00 (-0.3812576E-01)
number of electron 674.0000010 magnetization 9.3556534
augmentation part 199.8978869 magnetization 5.6051494
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.030921 electrons x Angstroem
Tr[quadrupol] -14451.854848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.087785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62102E+00 rms(broyden)= 0.62100E+00
rms(prec ) = 0.63554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
14.2990 2.1690 2.1690 1.9944 1.7685 1.7685 0.9516 0.9516 0.7661 0.7661
0.5533 0.5533 0.1143 0.4250 0.4250 0.3939 0.3261 0.3261 0.3038 0.2572
0.2481 0.2036 0.2001 0.1730 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74005006
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404329.57643731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86481588
PAW double counting = 60893.90691011 -59270.78096815
entropy T*S EENTRO = -0.02067306
eigenvalues EBANDS = -2388.19257225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77303126 eV
energy without entropy = -411.75235821 energy(sigma->0) = -411.76614024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15087
total energy-change (2. order) :-0.1318627E+01 (-0.3225796E-01)
number of electron 674.0000010 magnetization 6.1058799
augmentation part 199.8700572 magnetization 4.6858962
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.216971 electrons x Angstroem
Tr[quadrupol] -14454.532538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001377 eV
added-field ion interaction -4.396032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45252E+00 rms(broyden)= 0.45251E+00
rms(prec ) = 0.47374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
15.3940 2.2342 2.2342 1.9905 1.7292 1.7292 0.9511 0.9511 0.7437 0.7437
0.5533 0.5533 0.1143 0.4044 0.4044 0.4141 0.3546 0.3309 0.3309 0.2606
0.2512 0.2512 0.2035 0.2002 0.1724 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.25488302
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404355.31302093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47998691
PAW double counting = 60819.15406516 -59195.98345398
entropy T*S EENTRO = 0.01716349
eigenvalues EBANDS = -2356.98712534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09165822 eV
energy without entropy = -413.10882171 energy(sigma->0) = -413.09737938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11903
total energy-change (2. order) :-0.4225540E+00 (-0.4408273E-02)
number of electron 674.0000010 magnetization 6.2021691
augmentation part 199.8820848 magnetization 5.1713103
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.282878 electrons x Angstroem
Tr[quadrupol] -14455.515565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002341 eV
added-field ion interaction -4.043350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31460E+00 rms(broyden)= 0.31460E+00
rms(prec ) = 0.33009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
15.4884 2.3476 2.3476 1.9065 1.7276 1.7276 0.9325 0.9325 0.7246 0.7246
0.5670 0.5670 0.5716 0.5716 0.1143 0.4281 0.4281 0.3557 0.3264 0.3264
0.2928 0.2573 0.2472 0.2036 0.2001 0.1728 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.60660201
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404361.85414998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01276109
PAW double counting = 60796.08513762 -59172.91579409
entropy T*S EENTRO = 0.01155320
eigenvalues EBANDS = -2350.74616557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51421226 eV
energy without entropy = -413.52576546 energy(sigma->0) = -413.51806332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10454
total energy-change (2. order) :-0.3516825E-01 (-0.1211940E-02)
number of electron 674.0000010 magnetization 5.3559847
augmentation part 199.8969931 magnetization 4.3707625
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.263375 electrons x Angstroem
Tr[quadrupol] -14455.387059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002029 eV
added-field ion interaction -2.978769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28106E+00 rms(broyden)= 0.28106E+00
rms(prec ) = 0.29205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
17.6221 2.5350 2.5350 1.9058 1.9058 1.5621 0.9797 0.9797 0.9097 0.9097
0.7540 0.7540 0.5737 0.5737 0.4522 0.4522 0.1143 0.3821 0.3272 0.3272
0.3137 0.2785 0.2570 0.2461 0.2036 0.2001 0.1728 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67149372
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404355.87630029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95073105
PAW double counting = 60813.90219656 -59190.91151457
entropy T*S EENTRO = 0.01106642
eigenvalues EBANDS = -2357.58289684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54938050 eV
energy without entropy = -413.56044693 energy(sigma->0) = -413.55306931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11711
total energy-change (2. order) :-0.2593635E+00 (-0.3280620E-02)
number of electron 674.0000010 magnetization 3.4602063
augmentation part 199.9464430 magnetization 2.6485840
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.221247 electrons x Angstroem
Tr[quadrupol] -14454.960741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001432 eV
added-field ion interaction -11.083872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22426E+00 rms(broyden)= 0.22426E+00
rms(prec ) = 0.23527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
19.9736 2.4198 2.4198 2.0502 2.0502 1.4433 1.1355 1.1355 0.9669 0.9669
0.7378 0.7378 0.5729 0.5729 0.4668 0.4668 0.1143 0.4286 0.3608 0.3274
0.3274 0.2917 0.2632 0.2581 0.2448 0.2036 0.2001 0.1728 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.56698839
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404342.66511092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54767841
PAW double counting = 60853.71998006 -59231.31327029
entropy T*S EENTRO = 0.00803747
eigenvalues EBANDS = -2361.95889058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80874401 eV
energy without entropy = -413.81678148 energy(sigma->0) = -413.81142316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.2024718E+00 (-0.2490776E-02)
number of electron 674.0000010 magnetization 2.1736790
augmentation part 199.9942471 magnetization 1.6842241
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.279568 electrons x Angstroem
Tr[quadrupol] -14455.400935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002287 eV
added-field ion interaction -8.166683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19742E+00 rms(broyden)= 0.19742E+00
rms(prec ) = 0.22637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
21.6320 2.2549 2.2549 2.1383 2.1383 1.4885 1.2472 1.2472 1.0186 1.0186
0.7286 0.7286 0.5958 0.5958 0.4864 0.4864 0.4737 0.1143 0.3764 0.3272
0.3272 0.3046 0.2774 0.2573 0.2457 0.2036 0.2001 0.1727 0.1767 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.48332278
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404333.13510530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21414154
PAW double counting = 60859.13755761 -59237.05577897
entropy T*S EENTRO = 0.00094928
eigenvalues EBANDS = -2373.94214621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01121582 eV
energy without entropy = -414.01216510 energy(sigma->0) = -414.01153225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10743
total energy-change (2. order) :-0.2758678E-01 (-0.1416256E-02)
number of electron 674.0000010 magnetization 1.9246074
augmentation part 200.0255917 magnetization 1.7003383
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.297784 electrons x Angstroem
Tr[quadrupol] -14455.574110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002594 eV
added-field ion interaction -6.033380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13318E+00 rms(broyden)= 0.13318E+00
rms(prec ) = 0.15170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
22.3493 2.2595 2.2595 2.1388 2.1388 1.5385 1.3390 1.3390 1.0571 1.0571
0.7480 0.7480 0.5826 0.5826 0.5472 0.5472 0.1143 0.4281 0.4281 0.3273
0.3273 0.3491 0.2979 0.2720 0.2561 0.2460 0.2036 0.2001 0.1766 0.1727
0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.61631791
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404324.92101489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08301937
PAW double counting = 60850.52952697 -59228.52999316
entropy T*S EENTRO = -0.00002398
eigenvalues EBANDS = -2384.10247827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03880260 eV
energy without entropy = -414.03877862 energy(sigma->0) = -414.03879461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10562
total energy-change (2. order) :-0.1828659E+00 (-0.8819297E-03)
number of electron 674.0000010 magnetization 1.8746409
augmentation part 200.0520862 magnetization 1.7183293
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.241579 electrons x Angstroem
Tr[quadrupol] -14454.898508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001707 eV
added-field ion interaction -11.381669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11257E+00 rms(broyden)= 0.11257E+00
rms(prec ) = 0.12209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
22.5353 2.4899 2.4899 2.0525 2.0525 1.4853 1.3690 1.3690 1.0688 1.0688
0.7781 0.7781 0.6124 0.6124 0.5460 0.5460 0.4537 0.4537 0.1143 0.3274
0.3274 0.3417 0.3417 0.2957 0.2650 0.2578 0.2460 0.2036 0.2001 0.1765
0.1728 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.26891658
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404310.41096674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82300911
PAW double counting = 60852.63277391 -59230.69329984
entropy T*S EENTRO = -0.00020666
eigenvalues EBANDS = -2393.12773834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22166853 eV
energy without entropy = -414.22146186 energy(sigma->0) = -414.22159964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.7774172E-01 (-0.6763470E-03)
number of electron 674.0000010 magnetization 1.5587941
augmentation part 200.0706106 magnetization 1.4044290
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.215144 electrons x Angstroem
Tr[quadrupol] -14454.525236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001354 eV
added-field ion interaction -6.284737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78146E-01 rms(broyden)= 0.78144E-01
rms(prec ) = 0.82325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
22.8352 2.7723 2.7723 2.0222 2.0222 1.5574 1.4032 1.4032 1.0479 1.0479
0.8312 0.8312 0.7215 0.7215 0.5831 0.5831 0.4562 0.4562 0.4428 0.1143
0.3276 0.3276 0.3519 0.3083 0.2849 0.2627 0.2562 0.2460 0.2036 0.2001
0.1728 0.1765 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.36620174
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404295.05779581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67496229
PAW double counting = 60865.06894105 -59243.26347889
entropy T*S EENTRO = -0.00095200
eigenvalues EBANDS = -2413.37313208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29941024 eV
energy without entropy = -414.29845824 energy(sigma->0) = -414.29909291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11831
total energy-change (2. order) :-0.1656953E+00 (-0.1337122E-02)
number of electron 674.0000010 magnetization 1.4666974
augmentation part 200.0956377 magnetization 1.3561958
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.140579 electrons x Angstroem
Tr[quadrupol] -14453.441356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000578 eV
added-field ion interaction -6.623171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66774E-01 rms(broyden)= 0.66769E-01
rms(prec ) = 0.71915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
22.9843 2.7755 2.7755 2.0158 2.0158 1.8235 1.4109 1.4109 1.0887 1.0887
0.8664 0.8664 0.7697 0.7697 0.5738 0.5738 0.4771 0.4771 0.4746 0.1143
0.3919 0.3579 0.3272 0.3272 0.2962 0.2770 0.2557 0.2521 0.2462 0.2036
0.2001 0.1728 0.1765 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02854335
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404267.83588692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39872255
PAW double counting = 60875.89129149 -59254.18000163
entropy T*S EENTRO = -0.00181044
eigenvalues EBANDS = -2440.05180743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46510559 eV
energy without entropy = -414.46329515 energy(sigma->0) = -414.46450211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11569
total energy-change (2. order) :-0.6633060E-01 (-0.1085555E-02)
number of electron 674.0000010 magnetization 1.2701293
augmentation part 200.1112668 magnetization 1.1615464
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.085810 electrons x Angstroem
Tr[quadrupol] -14452.458724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -4.554868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60998E-01 rms(broyden)= 0.60996E-01
rms(prec ) = 0.70546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
23.1392 2.7346 2.7346 2.5651 2.0077 2.0077 1.3690 1.3690 1.1329 1.1329
0.9320 0.9320 0.8038 0.8038 0.5774 0.5774 0.5628 0.5628 0.4462 0.4462
0.1143 0.3273 0.3273 0.3451 0.3451 0.2980 0.2719 0.2566 0.2464 0.2442
0.2036 0.2001 0.1728 0.1765 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.09720921
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404241.80745628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25167281
PAW double counting = 60875.71512112 -59253.94515759
entropy T*S EENTRO = -0.00154780
eigenvalues EBANDS = -2468.12712112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53143619 eV
energy without entropy = -414.52988839 energy(sigma->0) = -414.53092026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11944
total energy-change (2. order) :-0.1040220E+00 (-0.1234112E-02)
number of electron 674.0000010 magnetization 0.9839372
augmentation part 200.1257145 magnetization 0.8856560
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.040848 electrons x Angstroem
Tr[quadrupol] -14451.451250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.436984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60998E-01 rms(broyden)= 0.60996E-01
rms(prec ) = 0.67290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4431
23.2366 3.5066 2.6985 2.6985 2.0269 2.0269 1.3470 1.3470 1.2759 0.9535
0.9535 0.8586 0.8586 0.8693 0.6315 0.6315 0.5811 0.5811 0.4545 0.4545
0.1143 0.3627 0.3627 0.3273 0.3273 0.2975 0.2745 0.2568 0.2539 0.2460
0.2036 0.2001 0.2150 0.1765 0.1728 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21525933
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404215.41277559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07436725
PAW double counting = 60876.20543425 -59254.38317072
entropy T*S EENTRO = -0.00140739
eigenvalues EBANDS = -2497.61900876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63545818 eV
energy without entropy = -414.63405080 energy(sigma->0) = -414.63498905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11616
total energy-change (2. order) :-0.9823277E-01 (-0.8848937E-03)
number of electron 674.0000010 magnetization 0.5598675
augmentation part 200.1370697 magnetization 0.4884426
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.003381 electrons x Angstroem
Tr[quadrupol] -14450.546884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.139108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49001E-01 rms(broyden)= 0.48999E-01
rms(prec ) = 0.53682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
23.3690 4.6728 2.6124 2.6124 2.0564 2.0564 1.3491 1.3491 1.3843 1.0621
1.0621 0.8558 0.8558 0.7341 0.7341 0.6297 0.5812 0.5812 0.4583 0.4583
0.4505 0.1143 0.3272 0.3272 0.3423 0.3423 0.2979 0.2729 0.2565 0.2473
0.2455 0.2036 0.2001 0.1765 0.1676 0.1728 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79140050
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404193.50211698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.91968887
PAW double counting = 60878.97600634 -59257.13138538
entropy T*S EENTRO = -0.00154601
eigenvalues EBANDS = -2521.07158175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73369095 eV
energy without entropy = -414.73214494 energy(sigma->0) = -414.73317561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.8614189E-01 (-0.6388574E-03)
number of electron 674.0000010 magnetization 0.2726543
augmentation part 200.1450264 magnetization 0.2551063
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.036969 electrons x Angstroem
Tr[quadrupol] -14449.771696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.410819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31421E-01 rms(broyden)= 0.31419E-01
rms(prec ) = 0.34739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
23.4250 6.2638 2.5282 2.5282 2.0606 2.0606 1.6711 1.3491 1.3491 1.1144
1.1144 0.8697 0.8697 0.7887 0.7887 0.6510 0.5764 0.5764 0.5660 0.4640
0.4640 0.1143 0.3835 0.3273 0.3273 0.3548 0.3061 0.2975 0.2716 0.2036
0.2001 0.2566 0.2461 0.2444 0.1765 0.1728 0.1677 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.06307189
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404175.34367372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79054185
PAW double counting = 60882.65783760 -59260.81139310
entropy T*S EENTRO = -0.00153882
eigenvalues EBANDS = -2540.46052200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81983284 eV
energy without entropy = -414.81829403 energy(sigma->0) = -414.81931990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11900
total energy-change (2. order) :-0.8290901E-01 (-0.7705323E-03)
number of electron 674.0000010 magnetization 0.2008027
augmentation part 200.1514927 magnetization 0.2111461
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.072772 electrons x Angstroem
Tr[quadrupol] -14448.880631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 2.342915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29777E-01 rms(broyden)= 0.29775E-01
rms(prec ) = 0.32812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
23.4339 7.3422 2.5596 2.5596 2.0548 2.0548 1.9078 1.3492 1.3492 1.0876
1.0876 0.8803 0.8803 0.8404 0.8404 0.6638 0.6638 0.5786 0.5786 0.4875
0.4564 0.4564 0.1143 0.3630 0.3630 0.3273 0.3273 0.2946 0.2946 0.2036
0.2001 0.2708 0.2567 0.2463 0.2437 0.1765 0.1728 0.1677 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99505301
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404156.57394011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.67299498
PAW double counting = 60891.51881065 -59269.71337397
entropy T*S EENTRO = -0.00144331
eigenvalues EBANDS = -2560.08668655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90274185 eV
energy without entropy = -414.90129854 energy(sigma->0) = -414.90226075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11468
total energy-change (2. order) :-0.5286414E-01 (-0.4300985E-03)
number of electron 674.0000010 magnetization 0.1706617
augmentation part 200.1534821 magnetization 0.1759303
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.090818 electrons x Angstroem
Tr[quadrupol] -14448.276064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction 2.652952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25803E-01 rms(broyden)= 0.25802E-01
rms(prec ) = 0.27772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
23.4558 8.9268 2.6848 2.6848 2.0551 2.0551 2.1529 1.3528 1.3528 1.0906
1.0906 1.0636 0.8671 0.8671 0.7795 0.7795 0.7894 0.5777 0.5777 0.5358
0.4644 0.4644 0.1143 0.3905 0.3542 0.3273 0.3273 0.3052 0.3052 0.2036
0.2001 0.2817 0.2695 0.2567 0.2462 0.2430 0.1765 0.1728 0.1677 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30500276
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404145.32665133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60353417
PAW double counting = 60896.71957325 -59274.94067886
entropy T*S EENTRO = -0.00153141
eigenvalues EBANDS = -2571.60069803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95560599 eV
energy without entropy = -414.95407458 energy(sigma->0) = -414.95509552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11642
total energy-change (2. order) :-0.7175093E-01 (-0.3458125E-03)
number of electron 674.0000010 magnetization 0.1282182
augmentation part 200.1530082 magnetization 0.1197513
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.097346 electrons x Angstroem
Tr[quadrupol] -14447.927539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction 6.909899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24391E-01 rms(broyden)= 0.24391E-01
rms(prec ) = 0.26846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
23.5122 9.8824 2.7566 2.7566 2.2173 2.0513 2.0513 1.3450 1.3450 1.3369
1.0613 1.0613 0.8530 0.8530 0.9047 0.7596 0.7596 0.5778 0.5778 0.5112
0.5112 0.4566 0.4566 0.1143 0.3610 0.3610 0.3273 0.3273 0.3162 0.2964
0.2036 0.2001 0.2730 0.2575 0.2575 0.2434 0.2462 0.1765 0.1728 0.1677
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.56191391
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404136.53921151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.52454280
PAW double counting = 60899.37557369 -59277.61361198
entropy T*S EENTRO = -0.00154463
eigenvalues EBANDS = -2584.62086265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02735692 eV
energy without entropy = -415.02581229 energy(sigma->0) = -415.02684204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10790
total energy-change (2. order) :-0.4634079E-01 (-0.8291256E-04)
number of electron 674.0000010 magnetization 0.1086767
augmentation part 200.1502014 magnetization 0.0971379
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.100978 electrons x Angstroem
Tr[quadrupol] -14447.641792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction 4.757425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18866E-01 rms(broyden)= 0.18866E-01
rms(prec ) = 0.20575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
23.4848 10.6328 2.8312 2.8312 2.0509 2.0509 2.1154 1.8383 1.3421 1.3421
1.0658 1.0658 1.0456 0.8580 0.8580 0.7621 0.7621 0.5796 0.5796 0.5830
0.5830 0.4588 0.4588 0.1143 0.3953 0.3273 0.3273 0.3488 0.3488 0.2958
0.2958 0.2036 0.2001 0.2717 0.2569 0.2512 0.2426 0.2460 0.1765 0.1728
0.1677 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.40941956
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404134.50024007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48327768
PAW double counting = 60898.57745195 -59276.80979378
entropy T*S EENTRO = -0.00159281
eigenvalues EBANDS = -2584.51806369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07369771 eV
energy without entropy = -415.07210490 energy(sigma->0) = -415.07316677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10439
total energy-change (2. order) :-0.2715074E-01 (-0.3041004E-04)
number of electron 674.0000010 magnetization 0.0903409
augmentation part 200.1454357 magnetization 0.0755526
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.090772 electrons x Angstroem
Tr[quadrupol] -14447.754388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction 7.255701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15550E-01 rms(broyden)= 0.15549E-01
rms(prec ) = 0.17339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
23.4552 10.9657 2.9509 2.9509 2.0546 2.0546 2.0984 2.0984 1.3461 1.3461
1.1001 1.1001 1.0992 0.8664 0.8664 0.7717 0.7717 0.5787 0.5787 0.6038
0.6038 0.4632 0.4632 0.4538 0.1143 0.3926 0.3273 0.3273 0.3522 0.3087
0.3087 0.2919 0.2036 0.2001 0.2716 0.2565 0.2459 0.2459 0.2425 0.1765
0.1728 0.1677 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.90775217
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404135.85747064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46964348
PAW double counting = 60895.74895170 -59273.96235968
entropy T*S EENTRO = -0.00161581
eigenvalues EBANDS = -2585.69159312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10084845 eV
energy without entropy = -415.09923264 energy(sigma->0) = -415.10030985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10353
total energy-change (2. order) :-0.1696952E-01 (-0.2258006E-04)
number of electron 674.0000010 magnetization 0.0577382
augmentation part 200.1411613 magnetization 0.0445253
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.078727 electrons x Angstroem
Tr[quadrupol] -14447.834905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 7.467372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10628E-01 rms(broyden)= 0.10627E-01
rms(prec ) = 0.11781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
23.4459 11.2662 3.1241 3.1241 2.0583 2.0583 2.1849 2.1849 1.3490 1.3490
1.2290 1.1314 1.1314 0.8672 0.8672 0.7947 0.7947 0.6664 0.6664 0.5774
0.5774 0.5180 0.4666 0.4666 0.1143 0.4181 0.3273 0.3273 0.3550 0.3550
0.3079 0.3021 0.2852 0.2036 0.2001 0.2703 0.2566 0.2460 0.2460 0.2411
0.1765 0.1728 0.1677 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.11948343
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404138.44982201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46768582
PAW double counting = 60892.72378678 -59270.92056709
entropy T*S EENTRO = -0.00154179
eigenvalues EBANDS = -2583.34268655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11781796 eV
energy without entropy = -415.11627618 energy(sigma->0) = -415.11730403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10585
total energy-change (2. order) :-0.1260699E-01 (-0.2017226E-04)
number of electron 674.0000010 magnetization -0.0118764
augmentation part 200.1379810 magnetization -0.0183043
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.067408 electrons x Angstroem
Tr[quadrupol] -14447.890193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction 6.997149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68326E-02 rms(broyden)= 0.68315E-02
rms(prec ) = 0.75705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5820
23.7664 10.6920 2.9127 2.7450 2.1441 2.1441 2.1256 1.3181 1.3181 1.3809
1.1559 0.9246 0.7896 0.7896 0.7560 0.7560 0.5614 0.5614 0.5413 0.5413
0.4500 0.4182 0.3897 0.3536 0.3274 0.1658 0.1658 0.1670 0.1761 0.1778
0.2001 0.2030 0.2953 0.2953 0.2829 0.2776 0.2683 0.2552 0.2459 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.64930891
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404141.04919043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46723852
PAW double counting = 60890.54419666 -59268.73367432
entropy T*S EENTRO = -0.00149145
eigenvalues EBANDS = -2580.29265630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13042495 eV
energy without entropy = -415.12893350 energy(sigma->0) = -415.12992780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11437
total energy-change (2. order) :-0.3817920E-02 (-0.2599104E-04)
number of electron 674.0000010 magnetization 0.0049121
augmentation part 200.1328450 magnetization 0.0130138
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.053586 electrons x Angstroem
Tr[quadrupol] -14447.892542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 3.643794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53148E-02 rms(broyden)= 0.53124E-02
rms(prec ) = 0.64160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5807
23.6946 11.3276 3.0748 2.7693 2.1549 2.1549 2.1002 1.3182 1.3182 1.3670
1.3670 1.0120 0.7902 0.7902 0.7706 0.7706 0.5860 0.5860 0.5418 0.5418
0.5232 0.4324 0.3892 0.3655 0.3472 0.3248 0.1566 0.1672 0.1665 0.1754
0.1763 0.2001 0.2031 0.2984 0.2408 0.2458 0.2556 0.2834 0.2772 0.2754
0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.29600264
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404145.93572426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48264417
PAW double counting = 60886.66968982 -59264.83831927
entropy T*S EENTRO = -0.00137522
eigenvalues EBANDS = -2572.09300420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13424287 eV
energy without entropy = -415.13286765 energy(sigma->0) = -415.13378446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.2314025E-02 (-0.6138910E-05)
number of electron 674.0000010 magnetization 0.0055830
augmentation part 200.1316227 magnetization 0.0095457
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.046879 electrons x Angstroem
Tr[quadrupol] -14447.940933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 4.166800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48650E-02 rms(broyden)= 0.48640E-02
rms(prec ) = 0.69590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
23.7121 11.5120 3.2462 2.7956 2.1512 2.1512 2.1112 1.3127 1.3127 1.3420
1.2178 1.2178 0.8484 0.8484 0.7829 0.7829 0.5928 0.5928 0.6017 0.6017
0.4785 0.4785 0.1016 0.4346 0.3861 0.3626 0.1665 0.1675 0.1761 0.1727
0.2001 0.2034 0.3250 0.3250 0.2980 0.3025 0.2770 0.2698 0.2582 0.2501
0.2461 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.81902850
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404146.70492530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48351067
PAW double counting = 60887.19912278 -59265.36821248
entropy T*S EENTRO = -0.00143514
eigenvalues EBANDS = -2571.84948938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13655690 eV
energy without entropy = -415.13512176 energy(sigma->0) = -415.13607852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7460
total energy-change (2. order) :-0.1122734E-02 (-0.2416430E-05)
number of electron 674.0000010 magnetization -0.0121357
augmentation part 200.1308431 magnetization -0.0086509
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.043761 electrons x Angstroem
Tr[quadrupol] -14447.978470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 4.281385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34861E-02 rms(broyden)= 0.34858E-02
rms(prec ) = 0.50566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
23.7723 11.6285 3.3055 2.7540 2.1580 2.1580 2.1505 1.3013 1.3013 1.3865
1.2795 1.2795 0.8316 0.8316 0.7740 0.7740 0.6610 0.6610 0.6124 0.6124
0.5542 0.5542 0.1103 0.4391 0.3996 0.3856 0.3626 0.1675 0.1663 0.1730
0.1768 0.2001 0.2034 0.3181 0.3244 0.2980 0.2882 0.2776 0.2695 0.2578
0.2406 0.2475 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.93362157
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404147.38492347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48446744
PAW double counting = 60887.05178460 -59265.21778339
entropy T*S EENTRO = -0.00143330
eigenvalues EBANDS = -2571.28925653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13767963 eV
energy without entropy = -415.13624633 energy(sigma->0) = -415.13720186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6866
total energy-change (2. order) :-0.7973179E-03 (-0.1374608E-05)
number of electron 674.0000010 magnetization -0.0256248
augmentation part 200.1306245 magnetization -0.0195096
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.041059 electrons x Angstroem
Tr[quadrupol] -14448.011241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 4.139567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22350E-02 rms(broyden)= 0.22346E-02
rms(prec ) = 0.30087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
23.8070 11.7890 3.4061 2.6838 2.1613 2.1613 2.1411 1.5792 1.4496 1.4496
1.3030 1.3030 0.8182 0.8182 0.8858 0.7938 0.7938 0.6036 0.6036 0.6430
0.5906 0.5906 0.0977 0.4393 0.4083 0.3851 0.3632 0.1662 0.1675 0.1730
0.1768 0.2002 0.2034 0.3314 0.3184 0.2984 0.2874 0.2874 0.2776 0.2697
0.2406 0.2446 0.2475 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.79181027
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404148.13607387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48512667
PAW double counting = 60886.76908203 -59264.93338064
entropy T*S EENTRO = -0.00142645
eigenvalues EBANDS = -2570.39945840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13847695 eV
energy without entropy = -415.13705050 energy(sigma->0) = -415.13800146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7075
total energy-change (2. order) :-0.7235945E-03 (-0.1686645E-05)
number of electron 674.0000010 magnetization -0.0144583
augmentation part 200.1305923 magnetization -0.0069383
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.036804 electrons x Angstroem
Tr[quadrupol] -14448.049365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 3.710545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18404E-02 rms(broyden)= 0.18400E-02
rms(prec ) = 0.22796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
19.5309 11.6128 3.2296 2.2101 2.2101 2.4334 2.2084 1.5986 1.1902 0.9255
0.9255 0.8801 0.8801 0.8024 0.6127 0.6127 0.6417 0.5700 0.5406 0.5406
0.0948 0.4284 0.3812 0.1662 0.1674 0.1731 0.1768 0.2005 0.3644 0.3273
0.3273 0.3200 0.2991 0.2770 0.2702 0.2604 0.2604 0.2398 0.2449 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.36279765
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404149.31032224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48675580
PAW double counting = 60886.56823021 -59264.73255495
entropy T*S EENTRO = -0.00142484
eigenvalues EBANDS = -2568.79852562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13920054 eV
energy without entropy = -415.13777570 energy(sigma->0) = -415.13872559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6439
total energy-change (2. order) :-0.1951777E-03 (-0.6525857E-06)
number of electron 674.0000010 magnetization -0.0171837
augmentation part 200.1307099 magnetization -0.0122632
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.034902 electrons x Angstroem
Tr[quadrupol] -14448.061579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 3.414685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15049E-02 rms(broyden)= 0.15045E-02
rms(prec ) = 0.19855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
19.4850 11.7449 3.3947 2.2664 2.2664 2.4165 2.2376 1.7257 1.1303 0.9582
0.9582 0.9328 0.9328 0.9646 0.6792 0.6792 0.6076 0.6076 0.5582 0.5582
0.0942 0.4282 0.3818 0.3625 0.3625 0.1662 0.1674 0.1731 0.1767 0.2005
0.3275 0.3174 0.3174 0.2959 0.2771 0.2701 0.2570 0.2385 0.2483 0.2450
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.06694235
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404149.85021499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48784412
PAW double counting = 60886.60877010 -59264.77343713
entropy T*S EENTRO = -0.00141943
eigenvalues EBANDS = -2567.96372419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13939572 eV
energy without entropy = -415.13797629 energy(sigma->0) = -415.13892258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6573
total energy-change (2. order) :-0.3330822E-03 (-0.7289297E-06)
number of electron 674.0000010 magnetization -0.0091301
augmentation part 200.1306857 magnetization -0.0041731
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.031587 electrons x Angstroem
Tr[quadrupol] -14448.086194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 2.901797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13729E-02 rms(broyden)= 0.13725E-02
rms(prec ) = 0.17867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
19.4412 11.7730 3.4847 2.1948 2.1948 2.4223 2.4223 1.8017 1.0954 1.0954
1.1712 0.8732 0.8732 0.9457 0.7175 0.7175 0.6116 0.6116 0.6316 0.6316
0.0943 0.4514 0.4281 0.3818 0.3628 0.1660 0.1674 0.1731 0.1767 0.2010
0.2146 0.3212 0.3212 0.3214 0.3016 0.2875 0.2757 0.2681 0.2528 0.2481
0.2416 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.55406017
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404150.83718768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48942332
PAW double counting = 60886.43229206 -59264.59769176
entropy T*S EENTRO = -0.00142553
eigenvalues EBANDS = -2566.46504283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13972880 eV
energy without entropy = -415.13830327 energy(sigma->0) = -415.13925363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5472
total energy-change (2. order) :-0.7155795E-04 (-0.3006143E-06)
number of electron 674.0000010 magnetization -0.0031422
augmentation part 200.1306406 magnetization -0.0001407
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.030275 electrons x Angstroem
Tr[quadrupol] -14448.100307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 2.690959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73870E-03 rms(broyden)= 0.73790E-03
rms(prec ) = 0.91838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
19.4446 11.7663 3.7780 2.2192 2.2192 2.5340 2.5340 1.9045 1.1832 1.1832
1.1738 0.8585 0.8585 0.9649 0.8253 0.8253 0.6189 0.6189 0.6724 0.6258
0.4823 0.0942 0.4419 0.4000 0.3819 0.3628 0.1661 0.1674 0.1731 0.1767
0.2008 0.2070 0.3223 0.3223 0.3200 0.2993 0.2747 0.2747 0.2684 0.2528
0.2481 0.2416 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.34322466
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404151.33389850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49055787
PAW double counting = 60886.39589059 -59264.56121106
entropy T*S EENTRO = -0.00142039
eigenvalues EBANDS = -2565.75878699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13980036 eV
energy without entropy = -415.13837997 energy(sigma->0) = -415.13932690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5566
total energy-change (2. order) :-0.1060940E-03 (-0.3031380E-06)
number of electron 674.0000010 magnetization -0.0008351
augmentation part 200.1306722 magnetization 0.0005972
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.029014 electrons x Angstroem
Tr[quadrupol] -14448.110303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.405777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43050E-03 rms(broyden)= 0.42914E-03
rms(prec ) = 0.49005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
19.4774 11.7877 4.1289 2.2503 2.2503 2.5992 2.5992 1.9754 1.2163 1.1168
1.1168 1.1257 0.8835 0.8835 0.9842 0.8029 0.6251 0.6251 0.6805 0.6324
0.5205 0.5205 0.0943 0.4195 0.3817 0.3645 0.3645 0.1661 0.1674 0.1730
0.1767 0.2006 0.2069 0.3226 0.3226 0.3195 0.2995 0.2774 0.2744 0.2678
0.2527 0.2481 0.2415 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.05804469
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404151.83253910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49146435
PAW double counting = 60886.37958148 -59264.54534654
entropy T*S EENTRO = -0.00141612
eigenvalues EBANDS = -2564.97553865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13990645 eV
energy without entropy = -415.13849033 energy(sigma->0) = -415.13943441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4684
total energy-change (2. order) :-0.1232679E-03 (-0.2286476E-06)
number of electron 674.0000010 magnetization 0.0027043
augmentation part 200.1306583 magnetization 0.0034076
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.028042 electrons x Angstroem
Tr[quadrupol] -14448.118395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 2.241459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33366E-03 rms(broyden)= 0.33194E-03
rms(prec ) = 0.38554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
12.9025 8.3849 3.2076 2.7479 2.7479 1.7790 1.7790 1.7249 1.7249 1.0919
1.0919 0.8841 0.8841 0.9756 0.8590 0.7066 0.6299 0.5538 0.5538 0.0938
0.4222 0.4096 0.3744 0.3744 0.1768 0.1729 0.1661 0.1673 0.2014 0.3346
0.3346 0.3179 0.2985 0.2932 0.2751 0.2688 0.2563 0.2395 0.2447 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89372864
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404152.16842087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49192889
PAW double counting = 60886.37994318 -59264.54622358
entropy T*S EENTRO = -0.00141721
eigenvalues EBANDS = -2564.47541222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14002972 eV
energy without entropy = -415.13861251 energy(sigma->0) = -415.13955732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4610
total energy-change (2. order) :-0.1112126E-03 (-0.2043225E-06)
number of electron 674.0000010 magnetization 0.0007286
augmentation part 200.1306633 magnetization 0.0004508
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.027456 electrons x Angstroem
Tr[quadrupol] -14448.122893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 2.112719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22279E-03 rms(broyden)= 0.22022E-03
rms(prec ) = 0.26015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
12.9144 8.2847 3.1758 3.0191 2.7383 1.7772 1.7772 1.9078 1.9078 1.0970
1.0970 1.0700 0.8802 0.8802 0.8506 0.7179 0.6689 0.5995 0.5178 0.5178
0.0915 0.4232 0.4232 0.3993 0.1767 0.1729 0.1661 0.1673 0.2005 0.3562
0.3314 0.3314 0.3165 0.2946 0.2389 0.2448 0.2471 0.2556 0.2689 0.2742
0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.76498964
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404152.40761870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49229230
PAW double counting = 60886.37420514 -59264.54056918
entropy T*S EENTRO = -0.00141466
eigenvalues EBANDS = -2564.10786893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14014093 eV
energy without entropy = -415.13872627 energy(sigma->0) = -415.13966938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4098
total energy-change (2. order) :-0.7254526E-04 (-0.1265899E-06)
number of electron 674.0000010 magnetization 0.0006014
augmentation part 200.1307031 magnetization 0.0006133
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.028926 electrons x Angstroem
Tr[quadrupol] -14448.061478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.931280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14208E-02 rms(broyden)= 0.14204E-02
rms(prec ) = 0.20879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
12.9086 8.4420 3.3683 2.8509 2.8509 1.8083 1.8083 2.1042 1.8540 1.1614
1.1614 0.8923 0.8923 1.0273 0.7971 0.7971 0.6167 0.6167 0.6663 0.6347
0.0245 0.4589 0.4388 0.4010 0.3768 0.1763 0.1727 0.1663 0.1675 0.2018
0.3559 0.3339 0.3210 0.3152 0.2389 0.2470 0.2453 0.2566 0.2871 0.2798
0.2690 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58354823
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404152.48281330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49223995
PAW double counting = 60886.37740075 -59264.54404234
entropy T*S EENTRO = -0.00140746
eigenvalues EBANDS = -2562.85098276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14021348 eV
energy without entropy = -415.13880602 energy(sigma->0) = -415.13974433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2567
total energy-change (2. order) :-0.2209899E-04 (-0.1498734E-07)
number of electron 674.0000010 magnetization 0.0000914
augmentation part 200.1306930 magnetization 0.0001085
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.029370 electrons x Angstroem
Tr[quadrupol] -14448.030011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 0.332170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12596E-02 rms(broyden)= 0.12591E-02
rms(prec ) = 0.18580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
12.9076 8.3620 3.5479 2.8685 2.8685 1.7850 1.7850 1.9954 1.8710 1.2478
1.2478 0.8724 0.8724 1.0585 0.9916 0.7866 0.6445 0.6445 0.6673 0.6392
0.0225 0.4980 0.4394 0.4142 0.3959 0.3687 0.1728 0.1765 0.1662 0.1675
0.2029 0.3326 0.3185 0.3185 0.3122 0.2300 0.2868 0.2783 0.2690 0.2606
0.2595 0.2453 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98443688
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404152.46617281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49216329
PAW double counting = 60886.38279019 -59264.54938967
entropy T*S EENTRO = -0.00140879
eigenvalues EBANDS = -2562.26849812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14023558 eV
energy without entropy = -415.13882679 energy(sigma->0) = -415.13976598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.3724701E-05 (-0.3478987E-08)
number of electron 674.0000010 magnetization 0.0000914
augmentation part 200.1306930 magnetization 0.0001085
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.029314 electrons x Angstroem
Tr[quadrupol] -14448.016521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 0.069154 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72142158
Ewald energy TEWEN = 354268.33521014
-Hartree energ DENC = -404152.45659387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49209403
PAW double counting = 60886.38400105 -59264.55063324
entropy T*S EENTRO = -0.00141171
eigenvalues EBANDS = -2562.01496060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14023930 eV
energy without entropy = -415.13882759 energy(sigma->0) = -415.13976873
--------------------------------------------------------------------------------------------------------
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 -73.9161 2 -73.9049 3 -73.9166 4 -73.9074 5 -73.9133
6 -73.9032 7 -73.9102 8 -73.9091 9 -73.9160 10 -73.9087
11 -73.9160 12 -73.9105 13 -73.9120 14 -73.9153 15 -73.9135
16 -73.9091 17 -74.4394 18 -74.4363 19 -74.4292 20 -74.4325
21 -74.4261 22 -74.4324 23 -74.4247 24 -74.4366 25 -74.4323
26 -74.4298 27 -74.4314 28 -74.4350 29 -74.4368 30 -74.4421
31 -74.4293 32 -74.4406 33 -74.4534 34 -74.4376 35 -74.4677
36 -74.4474 37 -74.4302 38 -74.4352 39 -74.4355 40 -74.4489
41 -74.4244 42 -74.4255 43 -74.4257 44 -74.4225 45 -74.4230
46 -74.4366 47 -74.4756 48 -74.4250 49 -73.9429 50 -73.9149
51 -73.9543 52 -73.9038 53 -73.9857 54 -73.9122 55 -73.9294
56 -73.9408 57 -73.9225 58 -73.9198 59 -73.9404 60 -73.9018
61 -73.9432 62 -73.9157 63 -73.9274 64 -73.9449 65 -38.5549
66 -40.1489 67 -39.4760 68 -40.1208 69 -77.2274 70 -76.4895
71 -76.1008 72 -75.7014 73 -94.9146
E-fermi : -0.2669 XC(G=0): -5.1432 alpha+bet : -5.3837
Fermi energy: -0.2668670628
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.5385 1.00000
2 -20.8551 1.00000
3 -20.3385 1.00000
4 -19.6745 1.00000
5 -11.2903 1.00000
6 -9.8685 1.00000
7 -9.0663 1.00000
8 -8.5623 1.00000
9 -8.5011 1.00000
10 -8.0370 1.00000
11 -8.0308 1.00000
12 -8.0298 1.00000
13 -8.0227 1.00000
14 -8.0201 1.00000
15 -8.0182 1.00000
16 -7.4087 1.00000
17 -7.3416 1.00000
18 -7.1023 1.00000
19 -7.0981 1.00000
20 -7.0964 1.00000
21 -6.9810 1.00000
22 -6.9617 1.00000
23 -6.9572 1.00000
24 -6.9535 1.00000
25 -6.9459 1.00000
26 -6.9428 1.00000
27 -6.9355 1.00000
28 -6.9332 1.00000
29 -6.9280 1.00000
30 -6.7358 1.00000
31 -6.5810 1.00000
32 -6.4932 1.00000
33 -6.4918 1.00000
34 -6.4911 1.00000
35 -6.2941 1.00000
36 -6.2341 1.00000
37 -6.1950 1.00000
38 -6.1933 1.00000
39 -6.1901 1.00000
40 -6.1884 1.00000
41 -6.1844 1.00000
42 -6.1823 1.00000
43 -6.1812 1.00000
44 -6.1791 1.00000
45 -6.1768 1.00000
46 -6.1755 1.00000
47 -6.1747 1.00000
48 -6.1712 1.00000
49 -6.1699 1.00000
50 -6.1464 1.00000
51 -6.0882 1.00000
52 -6.0822 1.00000
53 -6.0678 1.00000
54 -6.0313 1.00000
55 -6.0273 1.00000
56 -6.0227 1.00000
57 -6.0208 1.00000
58 -6.0202 1.00000
59 -6.0166 1.00000
60 -5.8942 1.00000
61 -5.8297 1.00000
62 -5.8273 1.00000
63 -5.8242 1.00000
64 -5.8215 1.00000
65 -5.8112 1.00000
66 -5.7299 1.00000
67 -5.7035 1.00000
68 -5.7021 1.00000
69 -5.6998 1.00000
70 -5.6987 1.00000
71 -5.6954 1.00000
72 -5.6678 1.00000
73 -5.3884 1.00000
74 -5.3572 1.00000
75 -5.3546 1.00000
76 -5.3518 1.00000
77 -5.3492 1.00000
78 -5.3468 1.00000
79 -5.3084 1.00000
80 -5.2611 1.00000
81 -5.2527 1.00000
82 -5.2264 1.00000
83 -5.2090 1.00000
84 -5.1926 1.00000
85 -5.1902 1.00000
86 -5.1833 1.00000
87 -5.1762 1.00000
88 -5.1637 1.00000
89 -5.1538 1.00000
90 -5.1526 1.00000
91 -5.1492 1.00000
92 -5.1472 1.00000
93 -5.1438 1.00000
94 -5.1174 1.00000
95 -4.7592 1.00000
96 -4.7476 1.00000
97 -4.7442 1.00000
98 -4.7346 1.00000
99 -4.7327 1.00000
100 -4.7298 1.00000
101 -4.6911 1.00000
102 -4.6885 1.00000
103 -4.6864 1.00000
104 -4.6839 1.00000
105 -4.6809 1.00000
106 -4.6795 1.00000
107 -4.6757 1.00000
108 -4.6738 1.00000
109 -4.6736 1.00000
110 -4.6713 1.00000
111 -4.6654 1.00000
112 -4.6478 1.00000
113 -4.5541 1.00000
114 -4.5468 1.00000
115 -4.5450 1.00000
116 -4.5426 1.00000
117 -4.5421 1.00000
118 -4.5369 1.00000
119 -4.3035 1.00000
120 -4.2665 1.00000
121 -4.2642 1.00000
122 -4.2580 1.00000
123 -4.2525 1.00000
124 -4.2472 1.00000
125 -4.2449 1.00000
126 -4.2412 1.00000
127 -4.2394 1.00000
128 -4.1743 1.00000
129 -4.1705 1.00000
130 -4.1633 1.00000
131 -4.1272 1.00000
132 -4.1068 1.00000
133 -4.0993 1.00000
134 -4.0967 1.00000
135 -4.0957 1.00000
136 -4.0914 1.00000
137 -4.0880 1.00000
138 -3.9877 1.00000
139 -3.9573 1.00000
140 -3.9548 1.00000
141 -3.9490 1.00000
142 -3.9473 1.00000
143 -3.9433 1.00000
144 -3.9371 1.00000
145 -3.9318 1.00000
146 -3.9313 1.00000
147 -3.8216 1.00000
148 -3.8186 1.00000
149 -3.8048 1.00000
150 -3.7227 1.00000
151 -3.7181 1.00000
152 -3.7175 1.00000
153 -3.7166 1.00000
154 -3.7087 1.00000
155 -3.6929 1.00000
156 -3.6280 1.00000
157 -3.6235 1.00000
158 -3.6182 1.00000
159 -3.5457 1.00000
160 -3.4700 1.00000
161 -3.4642 1.00000
162 -3.4631 1.00000
163 -3.4570 1.00000
164 -3.4536 1.00000
165 -3.4497 1.00000
166 -3.3719 1.00000
167 -3.3641 1.00000
168 -3.3612 1.00000
169 -3.3543 1.00000
170 -3.3506 1.00000
171 -3.3431 1.00000
172 -3.3232 1.00000
173 -3.3078 1.00000
174 -3.2958 1.00000
175 -3.2889 1.00000
176 -3.2819 1.00000
177 -3.2756 1.00000
178 -3.2705 1.00000
179 -3.2668 1.00000
180 -3.2648 1.00000
181 -3.2622 1.00000
182 -3.2603 1.00000
183 -3.2571 1.00000
184 -3.2559 1.00000
185 -3.2552 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.79878
E6 (eV) : -19.9975
E8 (eV) : -17.8013
% E8 : 47.09
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389800.66614389126.39953************ -342.66122 -88.89394 63.62573
Hartree400024.83282399455.49454************ -253.37462 -106.88684 70.66870
E(xc) -2989.53406 -2989.86319 -3008.33895 -0.34030 -0.01339 -0.00340
Local ************************807811.87260 586.05578 198.88371 -136.39544
n-local 308.81020 308.63913 243.42685 0.27440 2.56869 -0.53327
augment 3335.58290 3336.29079 3450.59865 0.10663 -1.33169 -0.19425
Kinetic 9853.62936 9850.09257 10161.56409 9.70826 -7.18229 2.75454
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.72310 -39.58361 -26.72298 -0.03405 0.00877 -0.00664
-------------------------------------------------------------------------------------
Total -72.78233 -69.97460 -0.96831 -0.26511 -2.84698 -0.08404
in kB -37.70540 -36.25083 -0.50164 -0.13734 -1.47490 -0.04354
external pressure = -24.82 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00398 6.36661 0.02646 -0.006853 -0.001617 0.017802
9.61867 8.76578 0.02179 0.000708 0.003752 0.007613
8.23377 6.36609 0.02955 0.004231 0.008254 0.016698
6.84749 8.76683 0.02629 -0.004476 -0.001340 0.029045
12.39082 3.96410 0.02913 -0.000481 0.005933 0.023133
11.00515 1.56463 0.02848 0.007849 -0.004857 0.044298
9.61927 3.96553 0.02590 -0.002171 0.006154 0.027629
2.68872 1.56582 0.02609 0.008514 0.002620 0.014693
15.16265 8.76659 0.03146 0.001002 -0.001471 0.033045
13.77522 6.36597 0.02786 -0.003616 0.004295 0.011661
12.38948 8.76591 0.02695 0.000771 0.004379 0.016449
5.46156 6.36558 0.02926 0.004602 0.005060 0.016845
8.23315 1.56394 0.02754 -0.002189 0.003844 0.030219
6.84746 3.96508 0.03015 0.004068 0.000360 0.020878
5.46104 1.56468 0.02919 -0.008015 -0.005240 0.014503
4.07511 3.96464 0.02825 0.000494 -0.000176 0.017930
12.38940 7.16296 2.32460 0.003673 0.002230 -0.034727
11.00485 4.76310 2.32482 -0.018792 -0.008754 -0.011926
9.61883 7.16520 2.32793 0.001859 -0.008728 -0.045779
13.77974 4.76272 2.32827 -0.022739 -0.002752 -0.065719
11.00318 9.56370 2.32516 0.014637 0.001122 -0.032719
4.07780 2.36612 2.33016 0.010638 -0.014928 -0.036046
8.23497 9.56585 2.31952 -0.002843 -0.009058 -0.022560
12.39791 2.36643 2.33241 -0.017624 -0.021804 -0.043839
8.23015 4.76560 2.32836 0.027525 -0.026035 -0.024119
6.84646 7.16150 2.32941 0.011823 0.003145 -0.053290
5.46017 4.76313 2.33028 0.013252 -0.013694 -0.089029
15.16327 7.15901 2.32831 -0.010945 0.020839 -0.065012
9.61992 2.36325 2.32556 -0.003177 -0.000523 -0.003941
13.77568 9.56437 2.32796 -0.003351 0.008424 -0.021456
6.84260 2.36474 2.32859 0.033607 -0.016437 -0.023610
16.54947 9.55827 2.33222 -0.001061 0.016997 -0.025326
5.46523 3.16001 4.59032 0.005100 -0.021407 -0.052611
4.07369 5.55889 4.57453 -0.006199 -0.007325 -0.070291
2.69530 3.15861 4.59364 -0.039220 -0.018717 -0.062179
12.38522 5.55503 4.57711 -0.016917 -0.002549 -0.044526
6.85218 0.76111 4.58639 -0.008167 0.002460 -0.007773
11.00404 7.95795 4.58068 0.006964 0.001933 -0.022808
4.07572 0.75576 4.57945 0.002277 0.002314 -0.013532
13.77648 7.96384 4.57713 -0.002782 0.011706 -0.037393
9.61746 5.55177 4.58880 0.009009 -0.009891 -0.035050
8.23760 3.15496 4.58441 0.032125 -0.024306 0.001132
6.85207 5.55406 4.58523 0.018992 0.013603 -0.107098
11.00254 3.15764 4.58591 0.000162 -0.016963 -0.027304
8.23263 7.96084 4.57842 0.004314 0.009766 -0.037162
1.30085 0.75900 4.57913 0.010853 -0.003007 -0.011919
5.46231 7.95555 4.58960 -0.000711 0.040621 -0.058114
9.61633 0.76094 4.58735 0.011720 -0.000249 -0.009761
6.86174 3.93032 6.86832 -0.073288 0.053532 -0.153930
5.45975 1.54099 6.87253 -0.003739 -0.017979 0.071899
4.06015 3.94873 6.85975 -0.020952 -0.020018 -0.028512
8.23611 1.55255 6.91146 0.003025 -0.046787 -0.054334
5.46980 6.36416 6.83918 -0.020640 -0.001377 -0.022831
15.15601 8.75968 6.87763 0.000514 0.007320 0.064252
13.75402 6.36390 6.84354 -0.007244 0.012811 0.015046
12.38724 8.75534 6.87257 -0.004594 0.017865 0.059175
2.68554 1.54180 6.87356 -0.002471 0.006215 0.052349
12.37937 3.94988 6.87489 -0.021367 0.007472 0.058809
11.00370 1.54941 6.87411 -0.005855 0.006878 0.073948
9.61942 3.94278 6.91016 0.096714 -0.009522 -0.112952
9.61814 8.74771 6.87449 0.015582 0.037923 0.047650
8.24765 6.36083 6.87859 0.063415 0.141457 -0.203990
6.85354 8.75608 6.87502 -0.004797 0.025463 0.066879
10.99932 6.34855 6.87627 -0.002192 -0.004888 0.063533
8.28330 3.57968 9.42383 -0.832142 1.876790 1.629451
8.19515 5.52432 8.97486 -0.401730 -0.595602 -0.308715
5.56703 4.74729 9.46508 -0.851153 0.419614 -0.190969
4.77253 6.09416 9.41479 -0.220139 -0.314016 -0.004973
7.57620 4.80493 9.34595 1.381351 0.070645 -0.491137
4.70472 5.15192 9.13461 0.865957 -0.029484 0.691453
8.52747 3.44127 10.87905 0.258272 0.149977 0.134188
6.29815 4.58777 11.50132 3.547723 0.516603 0.408361
7.82534 4.75462 11.30013 -3.828693 -2.248875 -1.011606
-----------------------------------------------------------------------------------
total drift: -0.000327 -0.000102 0.002698
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.9390214599 eV
energy without entropy= -452.9376097491 energy(sigma->0) = -452.93855089
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.202 7.790
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.791
7 0.375 0.213 7.202 7.790
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.790
12 0.375 0.213 7.202 7.790
13 0.375 0.213 7.202 7.790
14 0.375 0.213 7.202 7.790
15 0.375 0.214 7.202 7.790
16 0.375 0.213 7.202 7.791
17 0.366 0.273 7.197 7.835
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.198 7.835
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.198 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.273 7.197 7.835
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.272 7.196 7.833
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.198 7.835
32 0.365 0.273 7.196 7.833
33 0.366 0.276 7.195 7.837
34 0.367 0.276 7.200 7.843
35 0.366 0.276 7.193 7.835
36 0.366 0.275 7.198 7.839
37 0.365 0.273 7.198 7.836
38 0.366 0.273 7.198 7.837
39 0.365 0.273 7.198 7.837
40 0.366 0.275 7.197 7.838
41 0.365 0.272 7.199 7.837
42 0.365 0.273 7.198 7.837
43 0.366 0.275 7.200 7.841
44 0.365 0.273 7.199 7.837
45 0.365 0.273 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.192 7.835
48 0.365 0.273 7.198 7.837
49 0.368 0.216 7.221 7.805
50 0.375 0.215 7.205 7.795
51 0.361 0.212 7.212 7.786
52 0.375 0.214 7.204 7.793
53 0.366 0.218 7.215 7.799
54 0.375 0.215 7.205 7.795
55 0.376 0.215 7.211 7.802
56 0.376 0.216 7.201 7.794
57 0.375 0.215 7.203 7.793
58 0.375 0.215 7.204 7.794
59 0.376 0.217 7.200 7.793
60 0.376 0.216 7.210 7.802
61 0.377 0.217 7.201 7.794
62 0.381 0.222 7.221 7.823
63 0.376 0.216 7.203 7.795
64 0.377 0.217 7.201 7.795
65 0.731 0.333 0.153 1.217
66 1.125 0.618 0.320 2.063
67 1.121 0.612 0.329 2.062
68 1.162 0.617 0.344 2.122
69 0.155 0.621 0.000 0.776
70 0.148 0.636 0.000 0.784
71 0.154 0.622 0.000 0.776
72 0.155 0.614 0.000 0.770
73 0.529 0.665 0.080 1.273
--------------------------------------------------
tot 28.96 20.96 462.09 512.02
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 -0.000 -0.000
3 0.000 0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 -0.000 -0.000
12 0.000 0.000 0.000 0.000
13 0.000 -0.000 -0.000 -0.000
14 0.000 0.000 0.000 0.000
15 0.000 -0.000 -0.000 -0.000
16 0.000 0.000 0.000 0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 0.000 0.000 0.000 0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 0.000 0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 0.000 -0.000 0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5399.331
User time (sec): 4418.112
System time (sec): 981.219
Elapsed time (sec): 5403.408
Maximum memory used (kb): 214944.
Average memory used (kb): N/A
Minor page faults: 194918
Major page faults: 9
Voluntary context switches: 3716