iterations/neb0_image03_iter29_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 16:51:30
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 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 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- 1 2.77 5 2.77 3 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.161 0.163 0.001- 5 2.77 16 2.77 6 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- 11 2.77 1 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 9 2.77 4 2.77 3 2.77 16 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 14 2.77 6 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 7 2.77 12 2.77 13 2.77 15 2.77 16 2.77 3 2.77 25 2.80 27 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 16 2.77 2 2.77 8 2.77 13 2.77 14 2.77 21 2.80 31 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 27 2.80
22 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 28 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.77 29 2.77 17 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 30 2.77 17 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 31 2.77 39 2.77 27 2.77 24 2.77 33 2.77 35 2.77 20 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 45 2.77 24 2.77 19 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 35 2.77 20 2.77 22 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 2.77 14 2.80 3 2.80 7 2.80
26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 43 2.77 27 2.77 28 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 22 2.77 28 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 20 2.77 27 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 2.77 31 2.78 32 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- 33 2.76 22 2.77 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 2.80
32 0.995 0.996 0.080- 46 2.76 47 2.77 48 2.77 26 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 37 2.77 35 2.77 27 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 2.78 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 22 2.77 34 2.77 33 2.77 39 2.77 36 2.77 46 2.77
20 2.78 44 2.78 58 2.79 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 44 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- 30 2.76 48 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 2.80 52 2.82
38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78
37 2.78 56 2.79 61 2.80 64 2.81
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 34 2.78
55 2.78 36 2.78 56 2.80 54 2.80
41 0.578 0.578 0.158- 43 2.77 42 2.77 25 2.77 44 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 2.82
43 0.329 0.578 0.158- 25 2.76 27 2.77 41 2.77 33 2.77 53 2.77 26 2.77 42 2.77 45 2.77
47 2.78 34 2.78 49 2.80 62 2.80
44 0.828 0.329 0.158- 42 2.76 29 2.77 24 2.77 41 2.77 36 2.77 48 2.77 46 2.77 18 2.77
35 2.78 58 2.79 59 2.80 60 2.81
45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 23 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.80 61 2.80 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 35 2.77
39 2.77 57 2.79 59 2.80 63 2.80
47 0.078 0.829 0.158- 53 2.76 26 2.77 32 2.77 28 2.77 45 2.77 34 2.77 40 2.77 46 2.77
43 2.78 48 2.78 63 2.80 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 43 2.80 51 2.80 62 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 2.78 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 2.78 55 2.79 34 2.80 53 2.80
49 2.80
52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 56 2.77 50 2.78 48 2.82 37 2.82
42 2.82
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 2.78 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 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 37 2.80
40 2.80
57 0.162 0.161 0.237- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.77 58 2.78 46 2.79 39 2.80
35 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 2.76 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.663 0.411 0.238- 58 2.76 49 2.76 59 2.76 52 2.76 64 2.77 62 2.78 44 2.81 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.75 50 2.77 63 2.77 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.80
62 0.413 0.663 0.237- 66 2.26 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 41 2.79 45 2.80
49 2.80 43 2.80
63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 62 2.77 59 2.77 54 2.78 47 2.80 45 2.80
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 2.81
65 0.557 0.376 0.326- 69 1.37 71 1.45 66 1.96
66 0.451 0.574 0.309- 69 0.99 65 1.96 62 2.26
67 0.253 0.495 0.326- 70 0.98 68 1.55
68 0.113 0.634 0.324- 70 0.98 67 1.55 53 2.68
69 0.435 0.501 0.322- 66 0.99 65 1.37
70 0.157 0.536 0.315- 68 0.98 67 0.98
71 0.590 0.359 0.374- 65 1.45
72 0.334 0.478 0.396-
73 0.455 0.491 0.388-
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)
0.660975290 0.663075460 0.000938390
0.411091360 0.912967510 0.000769940
0.411144070 0.663042270 0.001043010
0.161077180 0.913059790 0.000946610
0.911172330 0.412876840 0.001033840
0.911169180 0.162941860 0.001033050
0.661112430 0.413021790 0.000932020
0.160990900 0.163085650 0.000925140
0.911107960 0.913031520 0.001127810
0.910968570 0.663026720 0.000987770
0.661009050 0.912980340 0.000957110
0.161121170 0.662991470 0.001039020
0.661153100 0.162892500 0.000989350
0.411144860 0.412963690 0.001066850
0.411081410 0.162953770 0.001030160
0.161101460 0.412921900 0.001002490
0.744486770 0.746029600 0.079981320
0.744535240 0.496059040 0.080006870
0.494475050 0.746232430 0.080083510
0.994813400 0.496039890 0.080079850
0.494452050 0.996068480 0.080001600
0.244619580 0.246399960 0.080168660
0.244621420 0.996264290 0.079821250
0.994989040 0.246408780 0.080237240
0.494259590 0.496268780 0.080116430
0.244602770 0.745884820 0.080127670
0.244488990 0.496057430 0.080130330
0.994813040 0.745674830 0.080081120
0.744609180 0.246134250 0.080038450
0.744446500 0.996146470 0.080103920
0.494140310 0.246252050 0.080126480
0.994926300 0.995546480 0.080245580
0.328412360 0.329060080 0.157946380
0.077962470 0.578933600 0.157404810
0.078553120 0.328933380 0.158045750
0.827803650 0.578551770 0.157498450
0.578388130 0.079273650 0.157841080
0.578133820 0.828822620 0.157640900
0.328258090 0.078722970 0.157607510
0.827861050 0.829453650 0.157502950
0.578384720 0.578200740 0.157903190
0.578792850 0.328544060 0.157777830
0.328807350 0.578499670 0.157736100
0.827990080 0.328820800 0.157809700
0.327990030 0.829150180 0.157550870
0.077831980 0.079044500 0.157594160
0.078345240 0.828656310 0.157919570
0.827767130 0.079251580 0.157872540
0.414025180 0.409465600 0.236272180
0.412230060 0.160441090 0.236607130
0.160595230 0.411148500 0.236106130
0.662083230 0.161576770 0.237827580
0.161890990 0.662819010 0.235426800
0.910851480 0.912341240 0.236777810
0.909149270 0.662815140 0.235586130
0.661327570 0.911901240 0.236606300
0.161923580 0.160588240 0.236625230
0.910844890 0.411391150 0.236678380
0.911796840 0.161385320 0.236673010
0.662526370 0.410633660 0.237738880
0.411974410 0.911169550 0.236661940
0.412629210 0.662798240 0.236589870
0.162150190 0.912009430 0.236690480
0.661508460 0.661196880 0.236737830
0.557117610 0.376441340 0.325683270
0.451294630 0.574206280 0.308750900
0.253350150 0.495149800 0.325725510
0.113072900 0.634264220 0.324113890
0.435496470 0.500743740 0.322102090
0.157175970 0.536483020 0.314772860
0.590041330 0.358921750 0.374408910
0.333974420 0.478160190 0.395992090
0.455152150 0.491047780 0.387801570
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)
0.66097529 0.66307546 0.00093839
0.41109136 0.91296751 0.00076994
0.41114407 0.66304227 0.00104301
0.16107718 0.91305979 0.00094661
0.91117233 0.41287684 0.00103384
0.91116918 0.16294186 0.00103305
0.66111243 0.41302179 0.00093202
0.16099090 0.16308565 0.00092514
0.91110796 0.91303152 0.00112781
0.91096857 0.66302672 0.00098777
0.66100905 0.91298034 0.00095711
0.16112117 0.66299147 0.00103902
0.66115310 0.16289250 0.00098935
0.41114486 0.41296369 0.00106685
0.41108141 0.16295377 0.00103016
0.16110146 0.41292190 0.00100249
0.74448677 0.74602960 0.07998132
0.74453524 0.49605904 0.08000687
0.49447505 0.74623243 0.08008351
0.99481340 0.49603989 0.08007985
0.49445205 0.99606848 0.08000160
0.24461958 0.24639996 0.08016866
0.24462142 0.99626429 0.07982125
0.99498904 0.24640878 0.08023724
0.49425959 0.49626878 0.08011643
0.24460277 0.74588482 0.08012767
0.24448899 0.49605743 0.08013033
0.99481304 0.74567483 0.08008112
0.74460918 0.24613425 0.08003845
0.74444650 0.99614647 0.08010392
0.49414031 0.24625205 0.08012648
0.99492630 0.99554648 0.08024558
0.32841236 0.32906008 0.15794638
0.07796247 0.57893360 0.15740481
0.07855312 0.32893338 0.15804575
0.82780365 0.57855177 0.15749845
0.57838813 0.07927365 0.15784108
0.57813382 0.82882262 0.15764090
0.32825809 0.07872297 0.15760751
0.82786105 0.82945365 0.15750295
0.57838472 0.57820074 0.15790319
0.57879285 0.32854406 0.15777783
0.32880735 0.57849967 0.15773610
0.82799008 0.32882080 0.15780970
0.32799003 0.82915018 0.15755087
0.07783198 0.07904450 0.15759416
0.07834524 0.82865631 0.15791957
0.82776713 0.07925158 0.15787254
0.41402518 0.40946560 0.23627218
0.41223006 0.16044109 0.23660713
0.16059523 0.41114850 0.23610613
0.66208323 0.16157677 0.23782758
0.16189099 0.66281901 0.23542680
0.91085148 0.91234124 0.23677781
0.90914927 0.66281514 0.23558613
0.66132757 0.91190124 0.23660630
0.16192358 0.16058824 0.23662523
0.91084489 0.41139115 0.23667838
0.91179684 0.16138532 0.23667301
0.66252637 0.41063366 0.23773888
0.41197441 0.91116955 0.23666194
0.41262921 0.66279824 0.23658987
0.16215019 0.91200943 0.23669048
0.66150846 0.66119688 0.23673783
0.55711761 0.37644134 0.32568327
0.45129463 0.57420628 0.30875090
0.25335015 0.49514980 0.32572551
0.11307290 0.63426422 0.32411389
0.43549647 0.50074374 0.32210209
0.15717597 0.53648302 0.31477286
0.59004133 0.35892175 0.37440891
0.33397442 0.47816019 0.39599209
0.45515215 0.49104778 0.38780157
position of ions in cartesian coordinates (Angst):
11.00389150 6.36654319 0.02726249
9.61871747 8.76589082 0.02236861
8.23385398 6.36622452 0.03030196
6.84734704 8.76677685 0.02750130
12.39083748 3.96425202 0.03003555
11.00530068 1.56449221 0.03001259
9.61925213 3.96564377 0.02707743
2.68894689 1.56587281 0.02687755
15.16270590 8.76650541 0.03276560
13.77527158 6.36607521 0.02869710
12.38960081 8.76601400 0.02780635
5.46159371 6.36573676 0.03018604
8.23312401 1.56401827 0.02874300
6.84756483 3.96508592 0.03099457
5.46094406 1.56460656 0.02992863
4.07512722 3.96468467 0.02912475
12.38962691 7.16303039 2.32365025
11.00446518 4.76292895 2.32439254
9.61889658 7.16497787 2.32661911
13.77916773 4.76274508 2.32651278
11.00359504 9.56378781 2.32423943
4.07797827 2.36581819 2.32909293
8.23483352 9.56566788 2.31899983
12.39729765 2.36590288 2.33108534
8.23084699 4.76494278 2.32757552
6.84666087 7.16164028 2.32790207
5.46049394 4.76291349 2.32797935
15.16300236 7.15962405 2.32654968
9.61983956 2.36326697 2.32531001
13.77569062 9.56453663 2.32721207
6.84356949 2.36439803 2.32786749
16.54940887 9.55877581 2.33132764
5.46520255 3.15948235 4.58872328
4.07365106 5.55865206 4.57298936
2.69433601 3.15826583 4.59161022
12.38494790 5.55498590 4.57570983
6.85198029 0.76114884 4.58566406
11.00424745 7.95797059 4.57984835
4.07576111 0.75586147 4.57887829
13.77644613 7.96402945 4.57584057
9.61771948 5.55161547 4.58746850
8.23828524 3.15452776 4.58382649
6.85233747 5.55448566 4.58261414
11.00264388 3.15718489 4.58475239
8.23274430 7.96111567 4.57723276
1.30109448 0.75894865 4.57849044
5.46221996 7.95637376 4.58794438
9.61669775 0.76093693 4.58657805
6.86010716 3.93149888 6.86427667
5.45975012 1.54048097 6.87400778
4.05968395 3.94765731 6.85945252
8.23614258 1.55138525 6.90946480
5.46917261 6.36408088 6.83971635
15.15603580 8.75987766 6.87896645
13.75392830 6.36404372 6.84434527
12.38715027 8.75565299 6.87398367
2.68544315 1.54189384 6.87453363
12.37897134 3.94998712 6.87607776
11.00363089 1.54954703 6.87592175
9.62168986 3.94271405 6.90688785
9.61854086 8.74862764 6.87560014
8.24896681 6.36388145 6.87350634
6.85342078 8.75669178 6.87642930
10.99938889 6.34850594 6.87780493
8.26349018 3.61441524 9.46188448
8.18654139 5.51326252 8.96995830
5.55370533 4.75419885 9.46311166
4.76963934 6.08991102 9.41629021
7.60415292 4.80790927 9.35784257
4.71656051 5.15106127 9.14491076
8.53139319 3.44620026 10.87748184
6.35339744 4.59107249 11.50452528
7.76832440 4.71481315 11.26657092
--------------------------------------------------------------------------------------------------------
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 4624 (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) : 0.4229951E+04 (-0.2538486E+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] -14448.600561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009619 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191120
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404850.06963401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99332501
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00114065
eigenvalues EBANDS = 2479.38429467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.95133514 eV
energy without entropy = 4229.95019449 energy(sigma->0) = 4229.95095492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4331733E+04 (-0.3930273E+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] -14448.600561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009619 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191120
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404850.06963401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99332501
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00104637
eigenvalues EBANDS = -1852.34826512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.78131894 eV
energy without entropy = -101.78236531 energy(sigma->0) = -101.78166773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3232945E+03 (-0.3026518E+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] -14448.600561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009619 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191120
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404850.06963401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99332501
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00742822
eigenvalues EBANDS = -2175.64917671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.07584867 eV
energy without entropy = -425.08327690 energy(sigma->0) = -425.07832475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8551641E+01 (-0.8432227E+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] -14448.600561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009619 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191120
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404850.06963401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99332501
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00334829
eigenvalues EBANDS = -2184.19673750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.62748940 eV
energy without entropy = -433.63083769 energy(sigma->0) = -433.62860550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2987149E+00 (-0.2976775E+00)
number of electron 674.0000009 magnetization 69.8338307
augmentation part 188.5067957 magnetization 54.0890789
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14448.600561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99390E+01 rms(broyden)= 0.99386E+01
rms(prec ) = 0.10010E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191120
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404850.06963401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99332501
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00341975
eigenvalues EBANDS = -2184.49552390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.92620434 eV
energy without entropy = -433.92962409 energy(sigma->0) = -433.92734425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9697
total energy-change (2. order) : 0.5265688E+02 (-0.1104082E+02)
number of electron 674.0000010 magnetization 66.7735376
augmentation part 198.8674448 magnetization 48.9087564
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.432214 electrons x Angstroem
Tr[quadrupol] -14437.322870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005465 eV
added-field ion interaction 1.026083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69386E+01 rms(broyden)= 0.69383E+01
rms(prec ) = 0.72572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
1.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67291000
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404069.05494354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.32920230
PAW double counting = 52057.36404244 -50348.87599895
entropy T*S EENTRO = -0.01052163
eigenvalues EBANDS = -2829.82238592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26932139 eV
energy without entropy = -381.25879976 energy(sigma->0) = -381.26581418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10593
total energy-change (2. order) :-0.2518550E+03 (-0.2636238E+02)
number of electron 674.0000009 magnetization 64.9604763
augmentation part 187.4172506 magnetization 45.3609152
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -4.591826 electrons x Angstroem
Tr[quadrupol] -14457.646654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.616850 eV
added-field ion interaction -65.702433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12452E+02 rms(broyden)= 0.12451E+02
rms(prec ) = 0.15706E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
1.2045 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.33300925
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404865.18294472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.11979556
PAW double counting = 56647.98497020 -54979.58465868
entropy T*S EENTRO = 0.01169331
eigenvalues EBANDS = -2166.93455662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -633.12431780 eV
energy without entropy = -633.13601111 energy(sigma->0) = -633.12821557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) : 0.1218807E+03 (-0.1042636E+02)
number of electron 674.0000010 magnetization 62.6347920
augmentation part 197.1757424 magnetization 50.1827501
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.981081 electrons x Angstroem
Tr[quadrupol] -14458.000455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.259990 eV
added-field ion interaction 78.232818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91449E+01 rms(broyden)= 0.91446E+01
rms(prec ) = 0.10905E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
1.5403 0.3744 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.62512080
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404588.30617233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.06184410
PAW double counting = 58983.02248821 -57342.14351727
entropy T*S EENTRO = -0.00595078
eigenvalues EBANDS = -2438.62580374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -511.24361711 eV
energy without entropy = -511.23766633 energy(sigma->0) = -511.24163352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) : 0.1126232E+03 (-0.6557932E+01)
number of electron 674.0000010 magnetization 60.4347059
augmentation part 201.8329020 magnetization 47.7758412
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.110316 electrons x Angstroem
Tr[quadrupol] -14438.245226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction -2.895036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47501E+01 rms(broyden)= 0.47499E+01
rms(prec ) = 0.60047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
1.7894 0.5387 0.3840 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75690024
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404025.37463705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51068586
PAW double counting = 61220.16264898 -59603.31697169
entropy T*S EENTRO = -0.00328992
eigenvalues EBANDS = -2786.48413592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.62042559 eV
energy without entropy = -398.61713567 energy(sigma->0) = -398.61932895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10106
total energy-change (2. order) : 0.2617932E+02 (-0.2321263E+01)
number of electron 674.0000010 magnetization 58.3550714
augmentation part 201.4774865 magnetization 40.4732370
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.135826 electrons x Angstroem
Tr[quadrupol] -14447.942019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000540 eV
added-field ion interaction 3.969745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25469E+01 rms(broyden)= 0.25466E+01
rms(prec ) = 0.29670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7443
2.0846 0.6999 0.4014 0.4014 0.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.62149804
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404299.08760229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.69727189
PAW double counting = 61489.21065144 -59866.33571063
entropy T*S EENTRO = -0.00984858
eigenvalues EBANDS = -2502.66574290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.44110913 eV
energy without entropy = -372.43126055 energy(sigma->0) = -372.43782627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9966
total energy-change (2. order) :-0.5648208E+01 (-0.7387786E+00)
number of electron 674.0000010 magnetization 57.4419923
augmentation part 201.2460658 magnetization 39.9258511
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.261773 electrons x Angstroem
Tr[quadrupol] -14445.556439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002005 eV
added-field ion interaction -6.088709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21213E+01 rms(broyden)= 0.21212E+01
rms(prec ) = 0.26140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
2.0596 0.6173 0.6173 0.1337 0.3421 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.56157853
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404281.60614960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.74403998
PAW double counting = 62122.99763993 -60504.73776365
entropy T*S EENTRO = -0.00431971
eigenvalues EBANDS = -2508.17271620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.08931682 eV
energy without entropy = -378.08499711 energy(sigma->0) = -378.08787691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) : 0.4880098E+00 (-0.3629634E+00)
number of electron 674.0000010 magnetization 55.7418330
augmentation part 200.8177314 magnetization 38.4969070
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.515808 electrons x Angstroem
Tr[quadrupol] -14449.256851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007784 eV
added-field ion interaction 13.536404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18412E+01 rms(broyden)= 0.18410E+01
rms(prec ) = 0.23064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
1.9479 0.8733 0.8733 0.4088 0.4088 0.1331 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.18091325
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404371.83604130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04029305
PAW double counting = 62074.18492475 -60454.02303737
entropy T*S EENTRO = 0.01117147
eigenvalues EBANDS = -2439.28790474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.60130699 eV
energy without entropy = -377.61247846 energy(sigma->0) = -377.60503081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9895
total energy-change (2. order) :-0.1515025E+01 (-0.1460837E+00)
number of electron 674.0000010 magnetization 54.1956809
augmentation part 200.6392141 magnetization 37.7157916
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.331028 electrons x Angstroem
Tr[quadrupol] -14448.002248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003206 eV
added-field ion interaction 5.724200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10613E+01 rms(broyden)= 0.10612E+01
rms(prec ) = 0.11302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
1.9125 1.0049 1.0049 0.5089 0.4064 0.4064 0.1331 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.37328634
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404361.03673484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.21153428
PAW double counting = 61942.14201916 -60320.38542907
entropy T*S EENTRO = 0.00379102
eigenvalues EBANDS = -2443.55317267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.11633188 eV
energy without entropy = -379.12012290 energy(sigma->0) = -379.11759556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) :-0.3178792E+01 (-0.5909907E-01)
number of electron 674.0000010 magnetization 51.4316574
augmentation part 200.6572474 magnetization 35.3360697
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.271931 electrons x Angstroem
Tr[quadrupol] -14447.586214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002163 eV
added-field ion interaction 7.136323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95237E+00 rms(broyden)= 0.95233E+00
rms(prec ) = 0.10042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7259
1.8721 1.2463 1.2463 0.6416 0.4202 0.4202 0.1331 0.3281 0.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.78645196
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404355.74104455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54768251
PAW double counting = 61903.24544896 -60281.17344761
entropy T*S EENTRO = 0.00381499
eigenvalues EBANDS = -2451.09240442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29512426 eV
energy without entropy = -382.29893925 energy(sigma->0) = -382.29639592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10630
total energy-change (2. order) :-0.3731040E+01 (-0.7079022E-01)
number of electron 674.0000010 magnetization 49.1186268
augmentation part 200.7534054 magnetization 33.3437856
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.175665 electrons x Angstroem
Tr[quadrupol] -14447.345582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000903 eV
added-field ion interaction 3.561748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13171E+01 rms(broyden)= 0.13171E+01
rms(prec ) = 0.16139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7035
1.7037 1.3186 1.3186 0.7459 0.4666 0.4666 0.4039 0.1331 0.2112 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.21313742
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404359.71364119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.72320178
PAW double counting = 61912.75564981 -60290.73237339
entropy T*S EENTRO = -0.00119281
eigenvalues EBANDS = -2445.39931972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.02616419 eV
energy without entropy = -386.02497138 energy(sigma->0) = -386.02576659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10745
total energy-change (2. order) :-0.1340931E+01 (-0.7170381E-01)
number of electron 674.0000010 magnetization 47.1695808
augmentation part 200.4929713 magnetization 32.0653863
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.265718 electrons x Angstroem
Tr[quadrupol] -14448.530896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002066 eV
added-field ion interaction 4.594847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87793E+00 rms(broyden)= 0.87792E+00
rms(prec ) = 0.10003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7162
1.7668 1.7668 0.9076 0.9076 0.6442 0.5321 0.3848 0.3848 0.1331 0.2189
0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.24507436
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404401.67389675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.85134249
PAW double counting = 61955.68402921 -60333.44626292
entropy T*S EENTRO = -0.00211893
eigenvalues EBANDS = -2405.15363697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.36709561 eV
energy without entropy = -387.36497668 energy(sigma->0) = -387.36638930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11063
total energy-change (2. order) :-0.3417878E+01 (-0.6540133E-01)
number of electron 674.0000010 magnetization 43.1282452
augmentation part 200.3258418 magnetization 28.5079336
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.330506 electrons x Angstroem
Tr[quadrupol] -14449.635535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003196 eV
added-field ion interaction 5.715167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63059E+00 rms(broyden)= 0.63056E+00
rms(prec ) = 0.64497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7597
2.0029 2.0029 1.0970 1.0970 0.6804 0.5564 0.4023 0.4023 0.1331 0.3001
0.2188 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.36426428
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404432.87188429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.11716895
PAW double counting = 61980.92964751 -60358.78918310
entropy T*S EENTRO = -0.01113591
eigenvalues EBANDS = -2375.65222514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.78497379 eV
energy without entropy = -390.77383789 energy(sigma->0) = -390.78126182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11917
total energy-change (2. order) :-0.5280277E+01 (-0.1449167E+00)
number of electron 674.0000010 magnetization 39.0190864
augmentation part 200.2327554 magnetization 25.6837630
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.277342 electrons x Angstroem
Tr[quadrupol] -14451.304087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002250 eV
added-field ion interaction 11.415764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56770E+00 rms(broyden)= 0.56769E+00
rms(prec ) = 0.60024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8030
2.3284 2.3284 1.1909 1.1909 0.6164 0.6164 0.4958 0.4128 0.4128 0.1331
0.2747 0.2268 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.06580638
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404466.86395777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.40015212
PAW double counting = 61962.97577935 -60341.00568840
entropy T*S EENTRO = -0.01943618
eigenvalues EBANDS = -2348.74627976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.06525035 eV
energy without entropy = -396.04581417 energy(sigma->0) = -396.05877162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11965
total energy-change (2. order) :-0.3735467E+01 (-0.1318943E+00)
number of electron 674.0000010 magnetization 33.9779286
augmentation part 200.2026023 magnetization 22.2136649
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.128598 electrons x Angstroem
Tr[quadrupol] -14452.193544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction 6.060654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52135E+00 rms(broyden)= 0.52134E+00
rms(prec ) = 0.53485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
3.6740 2.2820 1.3166 1.3166 0.6620 0.6620 0.6068 0.4069 0.4069 0.1331
0.3189 0.2644 0.2165 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.71246256
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404489.13883308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.89915618
PAW double counting = 61884.18836795 -60261.94580082
entropy T*S EENTRO = -0.01677559
eigenvalues EBANDS = -2322.62766817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.80071707 eV
energy without entropy = -399.78394148 energy(sigma->0) = -399.79512521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12471
total energy-change (2. order) :-0.4547094E+01 (-0.1767278E+00)
number of electron 674.0000010 magnetization 29.6991581
augmentation part 200.0615951 magnetization 19.8276807
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.023445 electrons x Angstroem
Tr[quadrupol] -14453.427865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.104910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52973E+00 rms(broyden)= 0.52972E+00
rms(prec ) = 0.55431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9194
4.5547 2.2828 1.3622 1.3622 0.6893 0.6893 0.5991 0.4133 0.4133 0.1331
0.3469 0.2848 0.2272 0.2272 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54736624
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404519.27303701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.66860039
PAW double counting = 61755.58545282 -60132.54435406
entropy T*S EENTRO = -0.01389637
eigenvalues EBANDS = -2287.44631742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.34781150 eV
energy without entropy = -404.33391513 energy(sigma->0) = -404.34317938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12025
total energy-change (2. order) :-0.3243818E+01 (-0.1083097E+00)
number of electron 674.0000010 magnetization 24.8467607
augmentation part 199.9094447 magnetization 16.6538817
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.107878 electrons x Angstroem
Tr[quadrupol] -14454.553714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction -4.762284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46903E+00 rms(broyden)= 0.46901E+00
rms(prec ) = 0.48668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9266
5.0736 2.2976 1.3950 1.3950 0.7356 0.7356 0.5395 0.4456 0.4456 0.3699
0.3699 0.1331 0.2662 0.2281 0.2070 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88966791
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404541.47902118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.16323266
PAW double counting = 61661.38113089 -60037.84476506
entropy T*S EENTRO = -0.02183513
eigenvalues EBANDS = -2262.80841336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.59162936 eV
energy without entropy = -407.56979423 energy(sigma->0) = -407.58435098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12128
total energy-change (2. order) :-0.2365499E+01 (-0.1061953E+00)
number of electron 674.0000010 magnetization 24.3901502
augmentation part 199.8538943 magnetization 18.5377681
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.183265 electrons x Angstroem
Tr[quadrupol] -14455.542384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000983 eV
added-field ion interaction -7.543416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54059E+00 rms(broyden)= 0.54058E+00
rms(prec ) = 0.56919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8814
5.0407 2.2712 1.3814 1.3814 0.7452 0.7452 0.5454 0.4277 0.4277 0.4328
0.3628 0.1331 0.2682 0.2255 0.2095 0.1882 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.10789436
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404551.59023589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33400165
PAW double counting = 61579.94010813 -59956.35112662
entropy T*S EENTRO = -0.03212671
eigenvalues EBANDS = -2250.49401758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95712877 eV
energy without entropy = -409.92500205 energy(sigma->0) = -409.94641986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10733
total energy-change (2. order) :-0.2647306E+00 (-0.3766245E-02)
number of electron 674.0000010 magnetization 27.5731874
augmentation part 199.8460260 magnetization 21.9894358
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.189617 electrons x Angstroem
Tr[quadrupol] -14455.632426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001052 eV
added-field ion interaction -7.239142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54199E+00 rms(broyden)= 0.54199E+00
rms(prec ) = 0.57009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9180
5.1427 2.1492 1.2928 1.3441 1.3441 0.8172 0.8172 0.5587 0.5587 0.4064
0.4064 0.3880 0.1331 0.2778 0.2711 0.2186 0.2154 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.41209857
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404551.80263210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09055593
PAW double counting = 61572.35331486 -59948.77725334
entropy T*S EENTRO = -0.03181840
eigenvalues EBANDS = -2250.59449882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22185940 eV
energy without entropy = -410.19004100 energy(sigma->0) = -410.21125327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11832
total energy-change (2. order) : 0.8720243E+00 (-0.2419861E-01)
number of electron 674.0000010 magnetization 30.4819898
augmentation part 199.8939203 magnetization 22.7583151
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.137418 electrons x Angstroem
Tr[quadrupol] -14455.205977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000552 eV
added-field ion interaction -5.246285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49675E+00 rms(broyden)= 0.49674E+00
rms(prec ) = 0.52861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
5.4919 2.7556 2.0581 1.3046 1.3046 0.9204 0.9204 0.6188 0.6188 0.4963
0.4063 0.4063 0.1331 0.3229 0.2669 0.2669 0.2224 0.2121 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.40545549
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404550.52985031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95541729
PAW double counting = 61654.60953762 -60031.22871300
entropy T*S EENTRO = -0.02305669
eigenvalues EBANDS = -2253.66699936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34983506 eV
energy without entropy = -409.32677836 energy(sigma->0) = -409.34214949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11643
total energy-change (2. order) : 0.3668820E+00 (-0.1741867E-01)
number of electron 674.0000010 magnetization 33.9808010
augmentation part 199.9432381 magnetization 24.7675150
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.136598 electrons x Angstroem
Tr[quadrupol] -14454.648095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction -5.214983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50766E+00 rms(broyden)= 0.50765E+00
rms(prec ) = 0.52553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0594
5.7311 4.2871 2.0738 1.3395 1.3395 0.9581 0.9581 0.6356 0.6356 0.5475
0.4069 0.4069 0.1331 0.3385 0.2966 0.2712 0.2239 0.2106 0.2106 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.43676362
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404541.52968309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47717025
PAW double counting = 61720.96369811 -60097.84119747
entropy T*S EENTRO = -0.00797271
eigenvalues EBANDS = -2262.61010562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98295302 eV
energy without entropy = -408.97498031 energy(sigma->0) = -408.98029545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10921
total energy-change (2. order) : 0.2194731E+00 (-0.1298889E-01)
number of electron 674.0000010 magnetization 34.9316642
augmentation part 199.9561120 magnetization 24.7468481
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.131734 electrons x Angstroem
Tr[quadrupol] -14454.236511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction -5.029312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60790E+00 rms(broyden)= 0.60790E+00
rms(prec ) = 0.61776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0130
5.7084 4.3749 2.0767 1.3417 1.3417 0.9584 0.9584 0.6345 0.6345 0.5462
0.4069 0.4069 0.1331 0.3383 0.2971 0.2713 0.2240 0.2107 0.2107 0.1829
0.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.62247293
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404534.21750140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.95613802
PAW double counting = 61760.40299930 -60137.32700669
entropy T*S EENTRO = -0.00659523
eigenvalues EBANDS = -2270.32236079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.76347996 eV
energy without entropy = -408.75688473 energy(sigma->0) = -408.76128155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10098
total energy-change (2. order) : 0.2268827E+00 (-0.1778541E-02)
number of electron 674.0000010 magnetization 26.4476970
augmentation part 199.9519128 magnetization 16.0842964
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.125386 electrons x Angstroem
Tr[quadrupol] -14454.149076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction -4.786952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64050E+00 rms(broyden)= 0.64050E+00
rms(prec ) = 0.64853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0022
7.4875 2.0493 1.4689 1.4689 1.4043 1.4043 0.8508 0.8508 0.8624 0.5953
0.5953 0.4082 0.4082 0.3837 0.1331 0.3312 0.2742 0.2656 0.2218 0.2127
0.1826 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86488074
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404533.45770305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.22101192
PAW double counting = 61770.35565685 -60147.25862820
entropy T*S EENTRO = -0.00427653
eigenvalues EBANDS = -2271.38591287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.53659725 eV
energy without entropy = -408.53232071 energy(sigma->0) = -408.53517173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15149
total energy-change (2. order) :-0.1796745E+01 (-0.8242383E-01)
number of electron 674.0000010 magnetization 19.5011614
augmentation part 199.9652928 magnetization 11.5656308
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.217774 electrons x Angstroem
Tr[quadrupol] -14454.909654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001387 eV
added-field ion interaction -7.664325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50739E+00 rms(broyden)= 0.50737E+00
rms(prec ) = 0.54111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
11.9676 2.1648 1.6289 1.6289 1.6015 1.6015 0.9516 0.9516 0.7312 0.7312
0.5449 0.5449 0.4090 0.4090 0.1331 0.3648 0.3169 0.2665 0.2545 0.2217
0.2125 0.1826 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.98658034
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404530.21442479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.32568218
PAW double counting = 61653.11601998 -60030.12230063
entropy T*S EENTRO = -0.01544239
eigenvalues EBANDS = -2271.53783065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.33334206 eV
energy without entropy = -410.31789967 energy(sigma->0) = -410.32819460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15124
total energy-change (2. order) :-0.1194736E+01 (-0.6605743E-01)
number of electron 674.0000010 magnetization 16.1226825
augmentation part 199.9294862 magnetization 11.2902011
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.276201 electrons x Angstroem
Tr[quadrupol] -14455.441125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002232 eV
added-field ion interaction -9.720627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55962E+00 rms(broyden)= 0.55960E+00
rms(prec ) = 0.56869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
13.2815 2.1241 1.6720 1.6720 1.6603 1.6603 0.9759 0.9759 0.7522 0.7522
0.5316 0.5316 0.4043 0.4043 0.1331 0.3667 0.3667 0.3208 0.2682 0.2481
0.2217 0.2126 0.1827 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.92943323
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404517.24787668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00515508
PAW double counting = 61537.25697294 -59914.06979211
entropy T*S EENTRO = -0.03173883
eigenvalues EBANDS = -2282.49860529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.52807776 eV
energy without entropy = -411.49633893 energy(sigma->0) = -411.51749815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12961
total energy-change (2. order) :-0.1111096E+01 (-0.1255359E-01)
number of electron 674.0000010 magnetization 12.9270658
augmentation part 199.9151503 magnetization 9.7006666
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.262517 electrons x Angstroem
Tr[quadrupol] -14455.372840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002016 eV
added-field ion interaction -9.239024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59021E+00 rms(broyden)= 0.59020E+00
rms(prec ) = 0.60041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
14.5758 1.6294 1.6294 2.0166 1.7343 1.7343 0.9917 0.9917 0.8145 0.8145
0.5642 0.5642 0.4089 0.4089 0.4253 0.4253 0.3236 0.1331 0.2683 0.2464
0.2121 0.2207 0.2179 0.1823 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.41125280
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404501.99514596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73867719
PAW double counting = 61524.75261971 -59901.75610368
entropy T*S EENTRO = -0.01776499
eigenvalues EBANDS = -2297.90108303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63917407 eV
energy without entropy = -412.62140907 energy(sigma->0) = -412.63325240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11820
total energy-change (2. order) :-0.7404265E+00 (-0.7139027E-02)
number of electron 674.0000010 magnetization 9.2740971
augmentation part 199.9271088 magnetization 7.2169379
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.236451 electrons x Angstroem
Tr[quadrupol] -14455.102255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001636 eV
added-field ion interaction -6.910698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54534E+00 rms(broyden)= 0.54534E+00
rms(prec ) = 0.55734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
16.1423 1.8830 1.7815 1.7815 1.4587 1.4587 1.0899 1.0899 0.9163 0.9163
0.5858 0.5858 0.4599 0.4599 0.4143 0.4143 0.1331 0.3400 0.2934 0.2628
0.2628 0.2219 0.2125 0.1897 0.1820 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.73995902
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404482.08242620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82891464
PAW double counting = 61535.35868821 -59912.71502915
entropy T*S EENTRO = 0.00104716
eigenvalues EBANDS = -2319.63912818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37960061 eV
energy without entropy = -413.38064776 energy(sigma->0) = -413.37994966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11480
total energy-change (2. order) :-0.4178898E+00 (-0.6174841E-02)
number of electron 674.0000010 magnetization 7.2751329
augmentation part 199.9647694 magnetization 6.0203469
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.210494 electrons x Angstroem
Tr[quadrupol] -14454.806797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001296 eV
added-field ion interaction -5.524014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41159E+00 rms(broyden)= 0.41159E+00
rms(prec ) = 0.42813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
16.7972 1.8627 1.7225 1.7225 1.3178 1.3178 1.2494 1.2494 0.9279 0.9279
0.5784 0.5784 0.5252 0.5252 0.4096 0.4096 0.1331 0.3455 0.2965 0.2965
0.2704 0.2402 0.2216 0.2125 0.1893 0.1829 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.12698229
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404461.33918217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24015191
PAW double counting = 61543.59347296 -59921.32656466
entropy T*S EENTRO = 0.01698404
eigenvalues EBANDS = -2341.23770872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79749044 eV
energy without entropy = -413.81447449 energy(sigma->0) = -413.80315179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10504
total energy-change (2. order) :-0.1769385E+00 (-0.2083142E-02)
number of electron 674.0000010 magnetization 6.0534738
augmentation part 200.0011125 magnetization 5.0041150
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.206589 electrons x Angstroem
Tr[quadrupol] -14454.532262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001249 eV
added-field ion interaction -5.421541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30375E+00 rms(broyden)= 0.30375E+00
rms(prec ) = 0.31686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
17.1184 1.8418 1.7134 1.7134 1.6305 1.6305 1.0535 1.0535 0.9058 0.9058
0.6822 0.6822 0.5690 0.5690 0.4062 0.4062 0.4063 0.4063 0.1331 0.3287
0.2804 0.2647 0.2554 0.2218 0.2125 0.1894 0.1826 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.22950281
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404447.69236316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96430605
PAW double counting = 61539.56967840 -59917.46415279
entropy T*S EENTRO = 0.01687781
eigenvalues EBANDS = -2354.72665199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97442897 eV
energy without entropy = -413.99130678 energy(sigma->0) = -413.98005491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10457
total energy-change (2. order) :-0.1727392E+00 (-0.1370174E-02)
number of electron 674.0000010 magnetization 4.4460378
augmentation part 200.0362879 magnetization 3.5534779
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.189576 electrons x Angstroem
Tr[quadrupol] -14454.106756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001051 eV
added-field ion interaction -4.975053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23572E+00 rms(broyden)= 0.23572E+00
rms(prec ) = 0.24711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
19.1595 2.5211 2.5211 1.6614 1.6614 1.5307 1.1100 1.1100 0.9239 0.9239
0.8780 0.8780 0.5845 0.5845 0.4104 0.4104 0.4446 0.4446 0.1331 0.3432
0.3134 0.2685 0.2645 0.2464 0.2218 0.2125 0.1893 0.1826 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.67618767
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404431.59025776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69845291
PAW double counting = 61541.56791926 -59919.60150494
entropy T*S EENTRO = 0.01215016
eigenvalues EBANDS = -2371.03848940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14716819 eV
energy without entropy = -414.15931835 energy(sigma->0) = -414.15121825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11721
total energy-change (2. order) :-0.2947798E+00 (-0.3050035E-02)
number of electron 674.0000010 magnetization 3.5387122
augmentation part 200.1010398 magnetization 2.9246763
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.135348 electrons x Angstroem
Tr[quadrupol] -14453.129270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction -2.340463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18182E+00 rms(broyden)= 0.18182E+00
rms(prec ) = 0.19690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
20.8895 2.6770 2.6770 1.8667 1.8667 1.1195 1.1195 1.2516 1.0629 1.0629
0.8063 0.8063 0.5874 0.5874 0.4991 0.4991 0.4086 0.4086 0.3693 0.1331
0.3196 0.2856 0.2680 0.2501 0.2218 0.2125 0.1826 0.1890 0.1919 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31129403
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404395.11974133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21000507
PAW double counting = 61562.24680415 -59940.62448866
entropy T*S EENTRO = 0.00487967
eigenvalues EBANDS = -2409.59907483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44194800 eV
energy without entropy = -414.44682767 energy(sigma->0) = -414.44357456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10958
total energy-change (2. order) :-0.1380725E+00 (-0.1559012E-02)
number of electron 674.0000010 magnetization 2.8376839
augmentation part 200.1391046 magnetization 2.3954798
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.095364 electrons x Angstroem
Tr[quadrupol] -14452.407117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000266 eV
added-field ion interaction -0.795459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13549E+00 rms(broyden)= 0.13549E+00
rms(prec ) = 0.15236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
21.7787 2.6725 2.6725 2.0212 2.0212 1.1199 1.1199 1.2284 1.1092 1.1092
0.7783 0.7783 0.6295 0.6295 0.5422 0.5422 0.4085 0.4085 0.3804 0.1331
0.3204 0.3204 0.2680 0.2604 0.2509 0.2218 0.2125 0.1893 0.1826 0.1650
0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85656725
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404369.78723976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92388991
PAW double counting = 61582.68460582 -59961.32629881
entropy T*S EENTRO = 0.00232894
eigenvalues EBANDS = -2436.06224779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58002054 eV
energy without entropy = -414.58234948 energy(sigma->0) = -414.58079685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10763
total energy-change (2. order) :-0.1333701E+00 (-0.1134880E-02)
number of electron 674.0000010 magnetization 2.0280183
augmentation part 200.1663165 magnetization 1.7075390
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.049652 electrons x Angstroem
Tr[quadrupol] -14451.699749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -1.895614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12111E+00 rms(broyden)= 0.12110E+00
rms(prec ) = 0.14590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4451
22.2964 2.8962 2.8962 1.9103 1.9103 1.1291 1.1291 1.2838 1.1522 1.1522
0.8369 0.8369 0.6623 0.6623 0.5825 0.5825 0.4609 0.4090 0.4090 0.3778
0.1331 0.3246 0.2987 0.2683 0.2532 0.2494 0.2218 0.2125 0.1893 0.1826
0.1647 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.75660604
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404349.63689708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68634510
PAW double counting = 61593.52146464 -59972.30774548
entropy T*S EENTRO = 0.00049018
eigenvalues EBANDS = -2454.86202791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71339061 eV
energy without entropy = -414.71388079 energy(sigma->0) = -414.71355401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11059
total energy-change (2. order) :-0.7330350E-01 (-0.1098702E-02)
number of electron 674.0000010 magnetization 0.9733077
augmentation part 200.1816817 magnetization 0.8004361
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.004011 electrons x Angstroem
Tr[quadrupol] -14450.880399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.200987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90196E-01 rms(broyden)= 0.90194E-01
rms(prec ) = 0.10395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
23.0570 3.0773 3.0773 1.6394 1.6394 1.5705 1.1342 1.1342 1.2270 1.2270
0.8967 0.8967 0.6774 0.6774 0.5847 0.5847 0.5251 0.4092 0.4092 0.4107
0.3714 0.1331 0.3177 0.2963 0.2668 0.2526 0.2475 0.2218 0.2125 0.1893
0.1826 0.1648 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45130457
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404326.11886282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53236733
PAW double counting = 61594.98652849 -59973.76429768
entropy T*S EENTRO = -0.00118475
eigenvalues EBANDS = -2480.00092318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78669412 eV
energy without entropy = -414.78550937 energy(sigma->0) = -414.78629920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11069
total energy-change (2. order) :-0.1145803E+00 (-0.9296829E-03)
number of electron 674.0000010 magnetization 0.3817596
augmentation part 200.1903355 magnetization 0.4091920
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.033994 electrons x Angstroem
Tr[quadrupol] -14450.135923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 1.804958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73497E-01 rms(broyden)= 0.73495E-01
rms(prec ) = 0.83735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
23.5278 3.1164 3.1164 2.0144 1.4859 1.4859 1.1348 1.1348 1.2423 1.2423
0.9539 0.9539 0.7241 0.7241 0.5467 0.5467 0.5602 0.5602 0.4089 0.4089
0.3813 0.1331 0.3263 0.3263 0.2909 0.2685 0.2492 0.2488 0.2218 0.2125
0.1893 0.1826 0.1648 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45721654
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404303.53822436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36066196
PAW double counting = 61581.98840618 -59960.61619591
entropy T*S EENTRO = -0.00126632
eigenvalues EBANDS = -2504.68024645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90127446 eV
energy without entropy = -414.90000814 energy(sigma->0) = -414.90085236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10690
total energy-change (2. order) :-0.8943815E-01 (-0.4695573E-03)
number of electron 674.0000010 magnetization -0.0416486
augmentation part 200.1920651 magnetization 0.0920102
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.050195 electrons x Angstroem
Tr[quadrupol] -14449.749095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 2.665133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75769E-01 rms(broyden)= 0.75769E-01
rms(prec ) = 0.88967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
23.8963 3.2292 3.2292 2.4724 1.5268 1.5268 1.1338 1.1338 1.1450 1.1450
1.0549 1.0549 0.7950 0.7950 0.6041 0.6041 0.5777 0.5777 0.4089 0.4089
0.4224 0.3711 0.1331 0.3234 0.3003 0.2125 0.2218 0.2710 0.2612 0.2536
0.2439 0.1893 0.1826 0.1648 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.31735156
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404292.16275824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25261985
PAW double counting = 61569.80441186 -59948.29052719
entropy T*S EENTRO = -0.00069245
eigenvalues EBANDS = -2517.03949191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99071261 eV
energy without entropy = -414.99002017 energy(sigma->0) = -414.99048180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11416
total energy-change (2. order) :-0.9920296E-01 (-0.7171447E-03)
number of electron 674.0000010 magnetization -0.2020084
augmentation part 200.1917124 magnetization -0.0087937
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.066460 electrons x Angstroem
Tr[quadrupol] -14449.140236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 3.330450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73334E-01 rms(broyden)= 0.73333E-01
rms(prec ) = 0.81712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
24.1573 3.8011 2.8663 2.8663 1.5766 1.5766 1.1332 1.1332 1.1979 1.1979
1.0358 1.0358 0.8300 0.8300 0.6227 0.6227 0.6509 0.5450 0.4966 0.4091
0.4091 0.3753 0.1331 0.3291 0.3127 0.2872 0.2670 0.2528 0.2468 0.2218
0.2125 0.1826 0.1648 0.1700 0.1893 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.98261345
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404276.20125179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13239338
PAW double counting = 61564.05068171 -59942.40720842
entropy T*S EENTRO = -0.00011030
eigenvalues EBANDS = -2533.77540752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08991558 eV
energy without entropy = -415.08980528 energy(sigma->0) = -415.08987881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11563
total energy-change (2. order) :-0.8289231E-01 (-0.6632425E-03)
number of electron 674.0000010 magnetization -0.0816346
augmentation part 200.1924301 magnetization 0.1186560
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.079040 electrons x Angstroem
Tr[quadrupol] -14448.499029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000183 eV
added-field ion interaction 3.725052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53908E-01 rms(broyden)= 0.53906E-01
rms(prec ) = 0.55266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
24.3445 4.8438 2.7385 2.7385 1.5917 1.5917 1.5042 1.1332 1.1332 1.1504
1.1504 0.8477 0.8477 0.8375 0.8375 0.6290 0.6290 0.5286 0.5286 0.4090
0.4090 0.3849 0.3695 0.1331 0.3209 0.2976 0.2762 0.2690 0.2507 0.2455
0.2218 0.2125 0.1893 0.1826 0.1648 0.1698 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37716136
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404260.03678981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02502811
PAW double counting = 61566.92000746 -59945.22612196
entropy T*S EENTRO = -0.00021404
eigenvalues EBANDS = -2550.36025290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.17280788 eV
energy without entropy = -415.17259384 energy(sigma->0) = -415.17273654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11563
total energy-change (2. order) :-0.6608929E-01 (-0.5817488E-03)
number of electron 674.0000010 magnetization -0.0151198
augmentation part 200.1932589 magnetization 0.1271191
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.088065 electrons x Angstroem
Tr[quadrupol] -14447.891530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction 3.887611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42927E-01 rms(broyden)= 0.42926E-01
rms(prec ) = 0.45240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
24.4751 5.1574 2.7835 2.7835 1.6239 1.6239 1.6525 1.1334 1.1334 1.1412
1.1412 0.8488 0.8488 0.8628 0.8628 0.6239 0.6239 0.5353 0.5231 0.5231
0.4090 0.4090 0.3842 0.3705 0.1331 0.3202 0.3004 0.2729 0.2648 0.2526
0.2452 0.2218 0.2125 0.1893 0.1826 0.1648 0.1700 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.53967619
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404245.29379799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93427377
PAW double counting = 61575.91307030 -59954.23708903
entropy T*S EENTRO = -0.00085728
eigenvalues EBANDS = -2565.22254704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23889717 eV
energy without entropy = -415.23803990 energy(sigma->0) = -415.23861141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10835
total energy-change (2. order) :-0.3184408E-01 (-0.1825130E-03)
number of electron 674.0000010 magnetization -0.0281334
augmentation part 200.1956537 magnetization 0.0752420
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.085234 electrons x Angstroem
Tr[quadrupol] -14447.687563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction 3.762665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34074E-01 rms(broyden)= 0.34074E-01
rms(prec ) = 0.35151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
24.6386 6.1709 2.8796 2.8796 1.6743 1.6743 1.1336 1.1336 1.4381 1.2238
1.2238 1.1363 1.1363 0.8387 0.8387 0.6338 0.6338 0.6371 0.5702 0.5702
0.4090 0.4090 0.4179 0.3745 0.1331 0.3264 0.3164 0.2919 0.2125 0.2218
0.2684 0.2615 0.2512 0.2451 0.1893 0.1826 0.1648 0.1700 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.41474508
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404240.48925888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89376534
PAW double counting = 61576.71159789 -59955.05596693
entropy T*S EENTRO = -0.00097997
eigenvalues EBANDS = -2569.87301768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27074125 eV
energy without entropy = -415.26976128 energy(sigma->0) = -415.27041459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11827
total energy-change (2. order) :-0.8630841E-01 (-0.4409999E-03)
number of electron 674.0000010 magnetization -0.0062834
augmentation part 200.1955625 magnetization 0.0541440
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.086705 electrons x Angstroem
Tr[quadrupol] -14447.519860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction 6.931972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29204E-01 rms(broyden)= 0.29203E-01
rms(prec ) = 0.31672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
24.6002 8.1865 2.8309 2.8309 1.9819 1.9819 1.1336 1.1336 1.3839 1.3839
1.1651 1.1651 1.1694 0.8464 0.8464 0.6655 0.6655 0.5725 0.5725 0.5501
0.5501 0.4090 0.4090 0.3819 0.3742 0.1331 0.3229 0.3019 0.2882 0.2672
0.2218 0.2125 0.2534 0.2522 0.2449 0.1893 0.1826 0.1648 0.1700 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.58404412
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404235.03729628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81030340
PAW double counting = 61573.69096413 -59952.03940148
entropy T*S EENTRO = -0.00105657
eigenvalues EBANDS = -2578.49298088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35704966 eV
energy without entropy = -415.35599309 energy(sigma->0) = -415.35669747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12308
total energy-change (2. order) :-0.9663305E-01 (-0.5180371E-03)
number of electron 674.0000010 magnetization 0.0880209
augmentation part 200.1898447 magnetization 0.1124677
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.070188 electrons x Angstroem
Tr[quadrupol] -14447.132322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction 4.145535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38065E-01 rms(broyden)= 0.38064E-01
rms(prec ) = 0.49778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
24.3534 9.9339 3.0673 3.0673 1.9194 1.9194 1.5176 1.5176 1.1335 1.1335
1.2038 1.2038 1.0187 0.8581 0.8581 0.7686 0.7686 0.6044 0.6044 0.5448
0.5448 0.4090 0.4090 0.4006 0.3725 0.1331 0.3488 0.3168 0.3000 0.2789
0.2680 0.2125 0.2218 0.2503 0.2503 0.2446 0.1893 0.1826 0.1648 0.1700
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.79768375
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404228.41388990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71918330
PAW double counting = 61576.11665297 -59954.46375308
entropy T*S EENTRO = -0.00141762
eigenvalues EBANDS = -2582.33651602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45368271 eV
energy without entropy = -415.45226508 energy(sigma->0) = -415.45321017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11437
total energy-change (2. order) :-0.6740887E-01 (-0.2278200E-03)
number of electron 674.0000010 magnetization 0.0957165
augmentation part 200.1862469 magnetization 0.0856652
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.050880 electrons x Angstroem
Tr[quadrupol] -14447.122813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 2.549694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27721E-01 rms(broyden)= 0.27721E-01
rms(prec ) = 0.37151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
24.2880 10.5531 3.2246 3.2246 1.8990 1.8990 1.5878 1.5878 1.1334 1.1334
1.2111 1.2111 0.9771 0.8696 0.8696 0.8513 0.8513 0.6164 0.6164 0.5529
0.5529 0.4091 0.4091 0.4342 0.4342 0.3844 0.1331 0.3430 0.3200 0.2986
0.2789 0.2675 0.2218 0.2125 0.2516 0.2500 0.2447 0.1893 0.1826 0.1648
0.1700 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.20191082
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404229.49318934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65947136
PAW double counting = 61577.16712914 -59955.53760486
entropy T*S EENTRO = -0.00137591
eigenvalues EBANDS = -2579.64580668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52109158 eV
energy without entropy = -415.51971566 energy(sigma->0) = -415.52063294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10890
total energy-change (2. order) :-0.2587578E-01 (-0.8916458E-04)
number of electron 674.0000010 magnetization 0.0787372
augmentation part 200.1853086 magnetization 0.0609591
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.036823 electrons x Angstroem
Tr[quadrupol] -14447.229719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.625546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12757E-01 rms(broyden)= 0.12756E-01
rms(prec ) = 0.14917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
24.2690 10.9625 3.2245 3.2245 2.2832 1.7804 1.6180 1.6180 1.1334 1.1334
1.1895 1.1895 1.1692 0.9154 0.9154 0.8519 0.8519 0.6292 0.6292 0.5675
0.5675 0.4729 0.4729 0.4090 0.4090 0.3894 0.3791 0.1331 0.3321 0.3151
0.2985 0.2763 0.2680 0.2125 0.2218 0.2502 0.2502 0.2447 0.1893 0.1826
0.1648 0.1700 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27779884
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404232.86020528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64040431
PAW double counting = 61575.99163150 -59954.37729745
entropy T*S EENTRO = -0.00123513
eigenvalues EBANDS = -2575.34643804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54696736 eV
energy without entropy = -415.54573222 energy(sigma->0) = -415.54655564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10725
total energy-change (2. order) :-0.1360587E-01 (-0.4580790E-04)
number of electron 674.0000010 magnetization 0.0491617
augmentation part 200.1841029 magnetization 0.0346532
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.028722 electrons x Angstroem
Tr[quadrupol] -14447.302117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.182232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82798E-02 rms(broyden)= 0.82794E-02
rms(prec ) = 0.94488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
24.2831 11.4487 3.3118 3.3118 2.0743 2.0743 1.6433 1.6433 1.1334 1.1334
1.3222 1.1966 1.1966 0.9824 0.9824 0.8453 0.8453 0.6484 0.6484 0.6282
0.6282 0.5371 0.5371 0.4090 0.4090 0.4274 0.3807 0.3646 0.1331 0.3204
0.3104 0.2976 0.2755 0.2676 0.2125 0.2218 0.2515 0.2487 0.2447 0.1893
0.1826 0.1648 0.1700 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83450065
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404235.04310156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63288370
PAW double counting = 61576.64878199 -59955.04334651
entropy T*S EENTRO = -0.00124581
eigenvalues EBANDS = -2572.71741960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56057323 eV
energy without entropy = -415.55932742 energy(sigma->0) = -415.56015796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) :-0.1044474E-01 (-0.2371894E-04)
number of electron 674.0000010 magnetization 0.0215283
augmentation part 200.1835303 magnetization 0.0136048
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.022805 electrons x Angstroem
Tr[quadrupol] -14447.347696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.938677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76635E-02 rms(broyden)= 0.76632E-02
rms(prec ) = 0.95175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
24.3286 11.6075 2.6457 2.4336 1.9782 1.1207 1.1207 1.4910 1.4910 1.4795
1.1855 1.1855 1.0355 0.8367 0.8367 0.5820 0.5820 0.6351 0.5916 0.5608
0.5608 0.1168 0.3834 0.3834 0.3570 0.3327 0.1647 0.1702 0.1685 0.1828
0.1894 0.2167 0.3174 0.3050 0.2902 0.2750 0.2674 0.2516 0.2488 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59095431
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404236.42505019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62735957
PAW double counting = 61575.90070410 -59954.28722646
entropy T*S EENTRO = -0.00124082
eigenvalues EBANDS = -2571.10489237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57101797 eV
energy without entropy = -415.56977714 energy(sigma->0) = -415.57060436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) :-0.1289596E-01 (-0.2268768E-04)
number of electron 674.0000010 magnetization 0.0058245
augmentation part 200.1829827 magnetization 0.0031512
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.015524 electrons x Angstroem
Tr[quadrupol] -14447.402498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.592659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54886E-02 rms(broyden)= 0.54883E-02
rms(prec ) = 0.68795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5758
24.3163 11.9166 2.6380 2.4227 2.4227 1.1267 1.1267 1.5023 1.5023 1.3499
1.3499 1.2018 1.2018 0.8396 0.8396 0.6532 0.5785 0.5785 0.6082 0.5583
0.5583 0.5152 0.1168 0.3807 0.3756 0.3412 0.1647 0.1685 0.1702 0.1828
0.1894 0.3262 0.3171 0.2167 0.2779 0.2674 0.2630 0.2521 0.2486 0.2447
0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24494460
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404238.18188267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62044895
PAW double counting = 61574.10150134 -59952.47321401
entropy T*S EENTRO = -0.00120412
eigenvalues EBANDS = -2569.02288191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58391393 eV
energy without entropy = -415.58270981 energy(sigma->0) = -415.58351256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9295
total energy-change (2. order) :-0.8725498E-02 (-0.1027835E-04)
number of electron 674.0000010 magnetization -0.0020723
augmentation part 200.1827023 magnetization -0.0021467
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.011449 electrons x Angstroem
Tr[quadrupol] -14447.437067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.402936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40924E-02 rms(broyden)= 0.40921E-02
rms(prec ) = 0.51839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5792
24.3059 12.1718 3.2165 2.6367 2.2198 1.1233 1.1233 1.4503 1.4503 1.5643
1.5643 1.2008 1.2008 0.8540 0.8540 0.7327 0.5822 0.5822 0.6027 0.6027
0.5630 0.5630 0.1169 0.3978 0.3798 0.3595 0.3406 0.1647 0.1685 0.1702
0.1828 0.1894 0.2166 0.3247 0.3142 0.2970 0.2765 0.2673 0.2448 0.2481
0.2513 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05522506
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404239.34300647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61524093
PAW double counting = 61573.64162340 -59952.01103843
entropy T*S EENTRO = -0.00122818
eigenvalues EBANDS = -2567.67782964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59263943 eV
energy without entropy = -415.59141125 energy(sigma->0) = -415.59223003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9435
total energy-change (2. order) :-0.6658391E-02 (-0.1187494E-04)
number of electron 674.0000010 magnetization -0.0038859
augmentation part 200.1821879 magnetization -0.0026559
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.005869 electrons x Angstroem
Tr[quadrupol] -14447.493010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.276607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30052E-02 rms(broyden)= 0.30048E-02
rms(prec ) = 0.38091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5834
24.2820 12.4093 3.7490 2.6535 2.0290 2.0290 1.5161 1.5161 1.1167 1.1167
1.5804 1.1540 1.1540 0.8431 0.8431 0.8948 0.6565 0.6565 0.5804 0.5804
0.5543 0.5543 0.4783 0.1164 0.3833 0.3833 0.3676 0.1647 0.1685 0.1702
0.1828 0.1894 0.2166 0.3355 0.3174 0.3133 0.2958 0.2764 0.2673 0.2517
0.2494 0.2453 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92889854
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404240.95999820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61265551
PAW double counting = 61573.31548320 -59951.68528889
entropy T*S EENTRO = -0.00124883
eigenvalues EBANDS = -2565.93817305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59929782 eV
energy without entropy = -415.59804899 energy(sigma->0) = -415.59888154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8054
total energy-change (2. order) :-0.2250993E-02 (-0.3467701E-05)
number of electron 674.0000010 magnetization -0.0087156
augmentation part 200.1823641 magnetization -0.0067505
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.003693 electrons x Angstroem
Tr[quadrupol] -14447.513002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.185070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18468E-02 rms(broyden)= 0.18464E-02
rms(prec ) = 0.19908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
24.2739 12.5214 4.1181 2.6551 2.0836 2.0836 1.5366 1.5366 1.1179 1.1179
1.6410 1.1799 1.1799 1.0908 0.8385 0.8385 0.6984 0.5738 0.5738 0.5833
0.5833 0.5552 0.5552 0.4512 0.1150 0.3870 0.3752 0.1647 0.1702 0.1685
0.1828 0.1894 0.3351 0.3228 0.3228 0.2168 0.3042 0.2957 0.2757 0.2672
0.2516 0.2493 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83736169
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404241.56143289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61136294
PAW double counting = 61573.25598048 -59951.62793235
entropy T*S EENTRO = -0.00122541
eigenvalues EBANDS = -2565.24403717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60154881 eV
energy without entropy = -415.60032340 energy(sigma->0) = -415.60114034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7169
total energy-change (2. order) :-0.1224605E-02 (-0.1782198E-05)
number of electron 674.0000010 magnetization -0.0186398
augmentation part 200.1826473 magnetization -0.0154708
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.002634 electrons x Angstroem
Tr[quadrupol] -14447.523874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.131988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14883E-02 rms(broyden)= 0.14879E-02
rms(prec ) = 0.16110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
18.3973 11.2078 3.9899 2.4516 2.1090 1.6166 1.6166 1.4759 1.1453 1.1453
1.0070 1.0070 0.8597 0.8597 0.7928 0.6493 0.6493 0.5732 0.5732 0.5334
0.4279 0.1229 0.3994 0.3693 0.3517 0.1646 0.1707 0.1685 0.1821 0.1894
0.2245 0.3198 0.3103 0.3024 0.2939 0.2776 0.2517 0.2517 0.2449 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78428056
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404241.93732765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61061379
PAW double counting = 61573.19192554 -59951.56585261
entropy T*S EENTRO = -0.00120641
eigenvalues EBANDS = -2564.81358053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60277342 eV
energy without entropy = -415.60156701 energy(sigma->0) = -415.60237128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6805
total energy-change (2. order) :-0.5520377E-03 (-0.1045816E-05)
number of electron 674.0000010 magnetization -0.0166768
augmentation part 200.1828060 magnetization -0.0110418
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.001485 electrons x Angstroem
Tr[quadrupol] -14447.540565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.074435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11032E-02 rms(broyden)= 0.11026E-02
rms(prec ) = 0.11546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
18.7039 11.6064 4.0442 2.4030 2.1153 1.6077 1.6077 1.5887 1.1820 1.1820
1.0335 1.0335 0.8480 0.8480 0.9076 0.7025 0.7025 0.5884 0.5884 0.5033
0.5033 0.1220 0.4193 0.3862 0.3640 0.1646 0.1707 0.1684 0.1820 0.1893
0.3390 0.3129 0.3129 0.2270 0.2979 0.2877 0.2775 0.2514 0.2514 0.2447
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72672705
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404242.49171890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61115976
PAW double counting = 61573.01397041 -59951.38872470
entropy T*S EENTRO = -0.00121233
eigenvalues EBANDS = -2564.20190063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60332546 eV
energy without entropy = -415.60211312 energy(sigma->0) = -415.60292134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5768
total energy-change (2. order) :-0.3256574E-03 (-0.3324302E-06)
number of electron 674.0000010 magnetization -0.0131006
augmentation part 200.1827614 magnetization -0.0081475
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.001216 electrons x Angstroem
Tr[quadrupol] -14447.540929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.060949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92781E-03 rms(broyden)= 0.92721E-03
rms(prec ) = 0.10186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
18.7509 11.6737 4.1202 2.3837 1.6529 1.6529 2.0918 1.7936 1.2002 1.2002
1.1193 0.9948 0.9948 0.8513 0.8513 0.6987 0.6987 0.5808 0.5808 0.5719
0.5222 0.1186 0.4094 0.4094 0.3744 0.3614 0.1646 0.1684 0.1707 0.1824
0.1895 0.3262 0.2247 0.3116 0.3064 0.2956 0.2764 0.2776 0.2515 0.2515
0.2444 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71324131
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404242.58759642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61087812
PAW double counting = 61573.17580480 -59951.55182282
entropy T*S EENTRO = -0.00121809
eigenvalues EBANDS = -2564.09131192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60365111 eV
energy without entropy = -415.60243302 energy(sigma->0) = -415.60324508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4517
total energy-change (2. order) :-0.1468409E-03 (-0.1482926E-06)
number of electron 674.0000010 magnetization -0.0056955
augmentation part 200.1826451 magnetization -0.0016222
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.000948 electrons x Angstroem
Tr[quadrupol] -14447.543571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.050314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65499E-03 rms(broyden)= 0.65417E-03
rms(prec ) = 0.70295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
18.8122 11.7405 4.3153 2.3199 2.3199 2.0664 1.6266 1.6266 1.1921 1.1921
1.1032 1.0356 1.0356 0.8605 0.8605 0.7836 0.7836 0.6518 0.5767 0.5767
0.4844 0.4562 0.4562 0.1251 0.4055 0.3611 0.3611 0.1646 0.1710 0.1685
0.1823 0.1895 0.2244 0.3232 0.3124 0.3056 0.2953 0.2776 0.2741 0.2514
0.2514 0.2441 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70260604
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404242.70525395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61104354
PAW double counting = 61573.29519792 -59951.67151991
entropy T*S EENTRO = -0.00121768
eigenvalues EBANDS = -2563.96302782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60379795 eV
energy without entropy = -415.60258028 energy(sigma->0) = -415.60339206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5304
total energy-change (2. order) :-0.1043939E-03 (-0.2460566E-06)
number of electron 674.0000010 magnetization -0.0031875
augmentation part 200.1824460 magnetization -0.0010408
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.000685 electrons x Angstroem
Tr[quadrupol] -14447.547886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.038418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36829E-03 rms(broyden)= 0.36682E-03
rms(prec ) = 0.39965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
18.7842 11.7957 4.3057 2.5306 2.4152 1.9674 1.5063 1.5063 1.3235 1.3235
1.1189 1.1189 1.0583 0.8492 0.8492 0.8763 0.7553 0.6291 0.6113 0.5404
0.5404 0.4958 0.4958 0.1205 0.4081 0.3748 0.1646 0.1709 0.1685 0.1819
0.1891 0.3614 0.3403 0.2237 0.3238 0.3053 0.3053 0.2951 0.2776 0.2740
0.2513 0.2513 0.2441 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69071062
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404242.91540597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61161618
PAW double counting = 61573.34927093 -59951.72572247
entropy T*S EENTRO = -0.00121830
eigenvalues EBANDS = -2563.74152723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60390235 eV
energy without entropy = -415.60268405 energy(sigma->0) = -415.60349625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3719
total energy-change (2. order) :-0.4059148E-04 (-0.9314097E-07)
number of electron 674.0000010 magnetization -0.0020857
augmentation part 200.1824551 magnetization -0.0007672
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.000555 electrons x Angstroem
Tr[quadrupol] -14447.548427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.032754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25494E-03 rms(broyden)= 0.25283E-03
rms(prec ) = 0.27397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
12.0770 9.7265 3.3217 2.5691 2.4110 1.8569 1.1437 1.1437 1.3932 1.3932
1.0403 1.0403 0.9064 0.9064 0.8085 0.8085 0.6566 0.5627 0.5627 0.4931
0.4085 0.4085 0.3725 0.3725 0.1492 0.1646 0.1718 0.1683 0.1867 0.1951
0.3510 0.3214 0.3077 0.2966 0.2785 0.2732 0.2534 0.2496 0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68504689
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404242.98118522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61171889
PAW double counting = 61573.32621785 -59951.70289998
entropy T*S EENTRO = -0.00121956
eigenvalues EBANDS = -2563.66999571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60394294 eV
energy without entropy = -415.60272337 energy(sigma->0) = -415.60353642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3346
total energy-change (2. order) :-0.3431351E-04 (-0.5573777E-07)
number of electron 674.0000010 magnetization -0.0008409
augmentation part 200.1824836 magnetization 0.0000880
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.000532 electrons x Angstroem
Tr[quadrupol] -14447.547938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.032980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22739E-03 rms(broyden)= 0.22501E-03
rms(prec ) = 0.24668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
12.0500 9.7788 3.3269 2.8454 2.3575 1.8936 1.5386 1.5386 1.1266 1.1266
1.0461 1.0461 0.8459 0.8459 0.9193 0.9193 0.6608 0.5595 0.5595 0.5434
0.4048 0.4048 0.4014 0.3790 0.1482 0.1647 0.1720 0.1683 0.1868 0.1955
0.3586 0.3256 0.3076 0.2982 0.2948 0.2791 0.2749 0.2532 0.2498 0.2446
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68527299
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404243.01127732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61166349
PAW double counting = 61573.30771980 -59951.68450362
entropy T*S EENTRO = -0.00121984
eigenvalues EBANDS = -2563.64000666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60397725 eV
energy without entropy = -415.60275742 energy(sigma->0) = -415.60357064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3629
total energy-change (2. order) :-0.3233521E-04 (-0.7516200E-07)
number of electron 674.0000010 magnetization 0.0015254
augmentation part 200.1825099 magnetization 0.0020740
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.000468 electrons x Angstroem
Tr[quadrupol] -14447.548053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.030444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17954E-03 rms(broyden)= 0.17653E-03
rms(prec ) = 0.20677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
11.9701 9.9058 3.2629 3.2629 2.3322 2.0436 1.6217 1.6217 1.1444 1.1444
1.0313 1.0313 0.8972 0.8972 0.9520 0.9520 0.6306 0.6306 0.5582 0.5582
0.5138 0.4761 0.1468 0.4049 0.1648 0.1717 0.1682 0.1864 0.1907 0.3641
0.3641 0.2237 0.3249 0.3249 0.3084 0.2972 0.2775 0.2790 0.2558 0.2505
0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68273657
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404243.06299032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61168151
PAW double counting = 61573.28027160 -59951.65699576
entropy T*S EENTRO = -0.00122005
eigenvalues EBANDS = -2563.58586704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60400959 eV
energy without entropy = -415.60278954 energy(sigma->0) = -415.60360290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3861
total energy-change (2. order) :-0.3015454E-04 (-0.7511984E-07)
number of electron 674.0000010 magnetization 0.0013383
augmentation part 200.1825224 magnetization 0.0013011
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.001848 electrons x Angstroem
Tr[quadrupol] -14447.544031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.042994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11356E-02 rms(broyden)= 0.11351E-02
rms(prec ) = 0.16852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
12.0082 9.9754 3.2575 3.2575 2.3312 1.9816 1.6767 1.6767 1.1235 1.1235
0.9325 0.9325 1.0361 1.0361 0.9894 0.9894 0.0102 0.6765 0.6765 0.6029
0.5609 0.5609 0.5407 0.4283 0.4002 0.3657 0.3643 0.1648 0.1683 0.1703
0.1908 0.1908 0.3241 0.3241 0.2259 0.3085 0.2971 0.2750 0.2790 0.2559
0.2490 0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69528644
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404243.09067301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61173641
PAW double counting = 61573.31581241 -59951.69241194
entropy T*S EENTRO = -0.00121504
eigenvalues EBANDS = -2563.57094893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60403974 eV
energy without entropy = -415.60282470 energy(sigma->0) = -415.60363473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2975
total energy-change (2. order) :-0.2610934E-05 (-0.3323463E-07)
number of electron 674.0000010 magnetization 0.0013383
augmentation part 200.1825224 magnetization 0.0013011
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.002488 electrons x Angstroem
Tr[quadrupol] -14447.541956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005906 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65819798
Ewald energy TEWEN = 354359.17774059
-Hartree energ DENC = -404243.08867334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61172737
PAW double counting = 61573.31543199 -59951.69205198
entropy T*S EENTRO = -0.00121267
eigenvalues EBANDS = -2563.53583560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60404235 eV
energy without entropy = -415.60282968 energy(sigma->0) = -415.60363813
--------------------------------------------------------------------------------------------------------
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 -73.9046 2 -73.8934 3 -73.9052 4 -73.8970 5 -73.9024
6 -73.8937 7 -73.8994 8 -73.8988 9 -73.9057 10 -73.8981
11 -73.9045 12 -73.9000 13 -73.9012 14 -73.9038 15 -73.9020
16 -73.8986 17 -74.4266 18 -74.4247 19 -74.4169 20 -74.4198
21 -74.4138 22 -74.4212 23 -74.4124 24 -74.4251 25 -74.4202
26 -74.4181 27 -74.4185 28 -74.4225 29 -74.4253 30 -74.4298
31 -74.4173 32 -74.4295 33 -74.4405 34 -74.4218 35 -74.4514
36 -74.4321 37 -74.4160 38 -74.4191 39 -74.4203 40 -74.4328
41 -74.4126 42 -74.4130 43 -74.4135 44 -74.4105 45 -74.4081
46 -74.4218 47 -74.4585 48 -74.4117 49 -73.9218 50 -73.8987
51 -73.9361 52 -73.8887 53 -73.9647 54 -73.8964 55 -73.9131
56 -73.9245 57 -73.9071 58 -73.9045 59 -73.9238 60 -73.8856
61 -73.9284 62 -73.9032 63 -73.9112 64 -73.9278 65 -38.6377
66 -40.5267 67 -39.9137 68 -40.2570 69 -77.3551 70 -76.5476
71 -76.0289 72 -76.1536 73 -94.8665
E-fermi : -0.2529 XC(G=0): -5.1250 alpha+bet : -5.3838
Fermi energy: -0.2529170032
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3492 1.00000
2 -21.1277 1.00000
3 -21.0604 1.00000
4 -20.1873 1.00000
5 -11.0173 1.00000
6 -9.8572 1.00000
7 -9.5680 1.00000
8 -8.8401 1.00000
9 -8.4928 1.00000
10 -8.0229 1.00000
11 -8.0186 1.00000
12 -8.0175 1.00000
13 -8.0110 1.00000
14 -8.0093 1.00000
15 -8.0070 1.00000
16 -7.4003 1.00000
17 -7.3307 1.00000
18 -7.1087 1.00000
19 -7.0855 1.00000
20 -7.0843 1.00000
21 -7.0546 1.00000
22 -6.9489 1.00000
23 -6.9450 1.00000
24 -6.9410 1.00000
25 -6.9353 1.00000
26 -6.9316 1.00000
27 -6.9231 1.00000
28 -6.9217 1.00000
29 -6.9173 1.00000
30 -6.8777 1.00000
31 -6.7513 1.00000
32 -6.4915 1.00000
33 -6.4811 1.00000
34 -6.4799 1.00000
35 -6.4341 1.00000
36 -6.2255 1.00000
37 -6.1834 1.00000
38 -6.1803 1.00000
39 -6.1773 1.00000
40 -6.1759 1.00000
41 -6.1721 1.00000
42 -6.1696 1.00000
43 -6.1686 1.00000
44 -6.1674 1.00000
45 -6.1655 1.00000
46 -6.1638 1.00000
47 -6.1634 1.00000
48 -6.1612 1.00000
49 -6.1584 1.00000
50 -6.1547 1.00000
51 -6.0794 1.00000
52 -6.0732 1.00000
53 -6.0667 1.00000
54 -6.0293 1.00000
55 -6.0153 1.00000
56 -6.0108 1.00000
57 -6.0083 1.00000
58 -6.0077 1.00000
59 -6.0044 1.00000
60 -5.8992 1.00000
61 -5.8356 1.00000
62 -5.8161 1.00000
63 -5.8136 1.00000
64 -5.8123 1.00000
65 -5.8066 1.00000
66 -5.7937 1.00000
67 -5.6917 1.00000
68 -5.6900 1.00000
69 -5.6886 1.00000
70 -5.6875 1.00000
71 -5.6831 1.00000
72 -5.6800 1.00000
73 -5.4380 1.00000
74 -5.3443 1.00000
75 -5.3418 1.00000
76 -5.3393 1.00000
77 -5.3371 1.00000
78 -5.3358 1.00000
79 -5.3163 1.00000
80 -5.2495 1.00000
81 -5.2421 1.00000
82 -5.2199 1.00000
83 -5.1963 1.00000
84 -5.1795 1.00000
85 -5.1785 1.00000
86 -5.1721 1.00000
87 -5.1676 1.00000
88 -5.1559 1.00000
89 -5.1410 1.00000
90 -5.1394 1.00000
91 -5.1368 1.00000
92 -5.1348 1.00000
93 -5.1318 1.00000
94 -5.1167 1.00000
95 -4.7475 1.00000
96 -4.7375 1.00000
97 -4.7323 1.00000
98 -4.7225 1.00000
99 -4.7207 1.00000
100 -4.7185 1.00000
101 -4.6798 1.00000
102 -4.6766 1.00000
103 -4.6735 1.00000
104 -4.6710 1.00000
105 -4.6691 1.00000
106 -4.6669 1.00000
107 -4.6640 1.00000
108 -4.6619 1.00000
109 -4.6612 1.00000
110 -4.6593 1.00000
111 -4.6531 1.00000
112 -4.6405 1.00000
113 -4.5428 1.00000
114 -4.5342 1.00000
115 -4.5334 1.00000
116 -4.5305 1.00000
117 -4.5304 1.00000
118 -4.5256 1.00000
119 -4.2970 1.00000
120 -4.2795 1.00000
121 -4.2530 1.00000
122 -4.2457 1.00000
123 -4.2414 1.00000
124 -4.2345 1.00000
125 -4.2321 1.00000
126 -4.2294 1.00000
127 -4.2275 1.00000
128 -4.1608 1.00000
129 -4.1571 1.00000
130 -4.1511 1.00000
131 -4.1145 1.00000
132 -4.0952 1.00000
133 -4.0867 1.00000
134 -4.0849 1.00000
135 -4.0829 1.00000
136 -4.0791 1.00000
137 -4.0757 1.00000
138 -4.0195 1.00000
139 -3.9553 1.00000
140 -3.9432 1.00000
141 -3.9374 1.00000
142 -3.9331 1.00000
143 -3.9305 1.00000
144 -3.9242 1.00000
145 -3.9192 1.00000
146 -3.9184 1.00000
147 -3.8672 1.00000
148 -3.8096 1.00000
149 -3.8059 1.00000
150 -3.7910 1.00000
151 -3.7085 1.00000
152 -3.7048 1.00000
153 -3.7032 1.00000
154 -3.7018 1.00000
155 -3.6926 1.00000
156 -3.6822 1.00000
157 -3.6156 1.00000
158 -3.6109 1.00000
159 -3.6057 1.00000
160 -3.4563 1.00000
161 -3.4513 1.00000
162 -3.4505 1.00000
163 -3.4460 1.00000
164 -3.4435 1.00000
165 -3.4404 1.00000
166 -3.3585 1.00000
167 -3.3502 1.00000
168 -3.3476 1.00000
169 -3.3406 1.00000
170 -3.3372 1.00000
171 -3.3312 1.00000
172 -3.3195 1.00000
173 -3.2971 1.00000
174 -3.2826 1.00000
175 -3.2815 1.00000
176 -3.2739 1.00000
177 -3.2659 1.00000
178 -3.2576 1.00000
179 -3.2541 1.00000
180 -3.2523 1.00000
181 -3.2506 1.00000
182 -3.2491 1.00000
183 -3.2455 1.00000
184 -3.2448 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) -37.79257
E6 (eV) : -19.9922
E8 (eV) : -17.8004
% E8 : 47.10
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 389879.53281389167.63767************ -366.70215 -108.99101 37.29053
Hartree400087.18519399517.25944************ -262.78211 -114.64967 62.56717
E(xc) -2990.72359 -2991.03679 -3009.50556 -0.40117 -0.07700 -0.04580
Local ************************807874.23482 616.52781 224.73797 -104.46433
n-local 309.35289 306.93926 241.70972 0.46238 2.61623 -0.98996
augment 3335.99730 3336.62958 3451.01919 0.26281 -1.26668 -0.09993
Kinetic 9858.93802 9857.46943 10166.69092 13.16305 -4.75147 5.22121
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68877 -39.47880 -26.63423 -0.08811 0.00651 0.00246
-------------------------------------------------------------------------------------
Total -64.87628 -67.42717 0.95552 0.44252 -2.37512 -0.51865
in kB -33.60961 -34.93112 0.49502 0.22925 -1.23045 -0.26869
external pressure = -22.68 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)
-----------------------------------------------------------------------------------
11.00389 6.36654 0.02726 -0.005040 -0.000676 0.006216
9.61872 8.76589 0.02237 0.001567 0.003203 -0.000874
8.23385 6.36622 0.03030 0.003707 0.006991 0.003875
6.84735 8.76678 0.02750 -0.002585 -0.001020 0.013838
12.39084 3.96425 0.03004 -0.002107 0.005722 0.008685
11.00530 1.56449 0.03001 0.005454 -0.003042 0.028827
9.61925 3.96564 0.02708 -0.001143 0.004241 0.014852
2.68895 1.56587 0.02688 0.009058 0.002601 0.006007
15.16271 8.76651 0.03277 -0.000065 0.000905 0.014384
13.77527 6.36608 0.02870 -0.004918 0.003812 -0.003831
12.38960 8.76601 0.02781 -0.000732 0.003273 0.003139
5.46159 6.36574 0.03019 0.004841 0.004003 -0.000284
8.23312 1.56402 0.02874 -0.001648 0.003595 0.016656
6.84756 3.96509 0.03099 0.004870 -0.000589 0.006153
5.46094 1.56461 0.02993 -0.005782 -0.003918 0.003185
4.07513 3.96468 0.02912 -0.000090 -0.001373 0.002190
12.38963 7.16303 2.32365 -0.001014 0.001520 -0.025138
11.00447 4.76293 2.32439 -0.012381 -0.007599 -0.008783
9.61890 7.16498 2.32662 0.004126 -0.006358 -0.030228
13.77917 4.76275 2.32651 -0.016726 -0.004320 -0.047221
11.00360 9.56379 2.32424 0.010728 -0.000619 -0.018769
4.07798 2.36582 2.32909 0.011025 -0.011115 -0.019901
8.23483 9.56567 2.31900 0.001667 -0.007340 -0.015342
12.39730 2.36590 2.33109 -0.013484 -0.015246 -0.029346
8.23085 4.76494 2.32758 0.020441 -0.021991 -0.018808
6.84666 7.16164 2.32790 0.008850 0.001436 -0.037354
5.46049 4.76291 2.32798 0.010362 -0.011426 -0.065785
15.16300 7.15962 2.32655 -0.006316 0.013734 -0.043384
9.61984 2.36327 2.32531 -0.003243 -0.002217 0.000832
13.77569 9.56454 2.32721 -0.001909 0.007037 -0.011855
6.84357 2.36440 2.32787 0.026026 -0.011908 -0.014021
16.54941 9.55878 2.33133 -0.002868 0.012820 -0.011849
5.46520 3.15948 4.58872 -0.002874 -0.020161 -0.054735
4.07365 5.55865 4.57299 -0.006456 -0.005535 -0.060609
2.69434 3.15827 4.59161 -0.034483 -0.015235 -0.047998
12.38495 5.55499 4.57571 -0.010749 -0.001350 -0.025394
6.85198 0.76115 4.58566 -0.011234 -0.002652 -0.001860
11.00425 7.95797 4.57985 0.004671 0.001634 -0.010486
4.07576 0.75586 4.57888 0.001552 0.001069 -0.004682
13.77645 7.96403 4.57584 -0.001071 0.009320 -0.019207
9.61772 5.55162 4.58747 0.014904 -0.003701 -0.034235
8.23829 3.15453 4.58383 0.026555 -0.020907 -0.002207
6.85234 5.55449 4.58261 0.009156 0.012030 -0.096123
11.00264 3.15718 4.58475 0.009642 -0.018876 -0.018450
8.23274 7.96112 4.57723 0.004120 0.025282 -0.041862
1.30109 0.75895 4.57849 0.010724 -0.003545 0.003120
5.46222 7.95637 4.58794 -0.001213 0.033803 -0.042276
9.61670 0.76094 4.58658 0.012715 -0.005829 0.000731
6.86011 3.93150 6.86428 -0.071799 0.029047 -0.204586
5.45975 1.54048 6.87401 -0.002899 -0.007883 0.061625
4.05968 3.94766 6.85945 -0.023976 -0.017097 -0.046779
8.23614 1.55139 6.90946 0.000694 -0.036306 -0.066026
5.46917 6.36408 6.83972 -0.008350 0.010567 -0.060694
15.15604 8.75988 6.87897 0.003736 -0.001344 0.049646
13.75393 6.36404 6.84435 -0.001849 0.007583 0.002728
12.38715 8.75565 6.87398 -0.003724 0.009703 0.045484
2.68544 1.54189 6.87453 -0.003069 0.009313 0.041012
12.37897 3.94999 6.87608 -0.005710 0.007494 0.043587
11.00363 1.54955 6.87592 -0.003309 0.003350 0.059116
9.62169 3.94271 6.90689 0.079113 0.004263 -0.143299
9.61854 8.74863 6.87560 0.015683 0.037304 0.035559
8.24897 6.36388 6.87351 0.044005 0.114111 -0.203186
6.85342 8.75669 6.87643 -0.008260 0.021385 0.051139
10.99939 6.34851 6.87780 0.004536 0.002758 0.047105
8.26349 3.61442 9.46188 -0.591543 1.611365 1.422356
8.18654 5.51326 8.96996 0.198163 0.069049 -0.492761
5.55371 4.75420 9.46311 0.050416 0.004101 0.104930
4.76964 6.08991 9.41629 -0.177234 -0.067257 0.072862
7.60415 4.80791 9.35784 0.420218 -0.629929 -0.313110
4.71656 5.15106 9.14491 -0.114486 0.140502 0.284595
8.53139 3.44620 10.87748 0.059957 -0.597747 -0.125628
6.35340 4.59107 11.50453 -0.757322 -0.342775 0.712126
7.76832 4.71481 11.26657 0.830380 -0.331041 -0.647597
-----------------------------------------------------------------------------------
total drift: -0.000254 -0.000157 0.015774
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.3966088251 eV
energy without entropy= -453.3953961544 energy(sigma->0) = -453.39620460
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.203 7.791
8 0.375 0.214 7.203 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.198 7.836
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 7.837
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.276 7.195 7.836
34 0.367 0.275 7.200 7.842
35 0.366 0.276 7.193 7.834
36 0.366 0.274 7.197 7.838
37 0.365 0.273 7.198 7.836
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.197 7.838
41 0.365 0.273 7.199 7.837
42 0.365 0.273 7.198 7.837
43 0.366 0.275 7.200 7.841
44 0.366 0.273 7.199 7.837
45 0.366 0.273 7.201 7.839
46 0.366 0.274 7.197 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 7.222 7.806
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 0.214 7.205 7.794
55 0.376 0.215 7.211 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.200 7.793
60 0.376 0.216 7.211 7.803
61 0.377 0.217 7.200 7.794
62 0.382 0.222 7.220 7.824
63 0.376 0.216 7.203 7.795
64 0.376 0.217 7.201 7.794
65 0.771 0.397 0.186 1.354
66 1.152 0.655 0.342 2.150
67 1.162 0.651 0.354 2.167
68 1.171 0.627 0.350 2.147
69 0.153 0.627 0.000 0.780
70 0.148 0.639 0.000 0.787
71 0.153 0.625 0.000 0.778
72 0.154 0.628 0.000 0.782
73 0.522 0.681 0.104 1.308
--------------------------------------------------
tot 29.07 21.15 462.21 512.44
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): 5454.743
User time (sec): 4304.191
System time (sec): 1150.552
Elapsed time (sec): 5464.569
Maximum memory used (kb): 215164.
Average memory used (kb): N/A
Minor page faults: 192838
Major page faults: 0
Voluntary context switches: 3634