iterations/neb0_image03_iter3_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 2024.09.16 14:44:47
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.663 0.002- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.77 18 2.77
19 2.77
2 0.412 0.913 0.002- 1 2.77 11 2.77 3 2.77 4 2.77 15 2.77 8 2.77 23 2.77 21 2.77
19 2.77
3 0.412 0.663 0.002- 1 2.77 2 2.77 7 2.77 14 2.77 4 2.77 12 2.77 19 2.77 25 2.77
26 2.77
4 0.162 0.913 0.002- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.77 32 2.77
26 2.77
5 0.912 0.413 0.002- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.912 0.163 0.002- 8 2.77 5 2.77 9 2.77 4 2.77 13 2.77 7 2.77 29 2.77 32 2.77
24 2.77
7 0.662 0.413 0.002- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.77 29 2.77
25 2.77
8 0.162 0.163 0.002- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.912 0.913 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 32 2.77 30 2.77
28 2.77
10 0.912 0.663 0.002- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.77 28 2.77
20 2.77
11 0.662 0.913 0.002- 1 2.77 2 2.77 15 2.77 10 2.77 13 2.77 9 2.77 30 2.77 21 2.77
17 2.77
12 0.162 0.663 0.002- 10 2.77 16 2.77 9 2.77 4 2.77 3 2.77 14 2.77 26 2.77 28 2.77
27 2.77
13 0.662 0.163 0.002- 9 2.77 6 2.77 11 2.77 14 2.77 15 2.77 7 2.77 29 2.77 30 2.77
31 2.77
14 0.412 0.413 0.002- 7 2.77 3 2.77 13 2.77 15 2.77 12 2.77 16 2.77 25 2.77 31 2.77
27 2.77
15 0.412 0.163 0.002- 11 2.77 2 2.77 13 2.77 16 2.77 14 2.77 8 2.77 31 2.77 21 2.77
22 2.77
16 0.162 0.413 0.002- 8 2.77 5 2.77 15 2.77 12 2.77 10 2.77 14 2.77 22 2.77 20 2.77
27 2.77
17 0.745 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 20 2.77 30 2.77
21 2.77 1 2.77 10 2.77 11 2.77
18 0.745 0.497 0.079- 36 2.76 41 2.77 44 2.77 24 2.77 17 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.77 7 2.77 1 2.77
19 0.495 0.747 0.079- 38 2.76 45 2.77 21 2.77 23 2.77 17 2.77 18 2.77 25 2.77 26 2.77
3 2.77 1 2.77 2 2.77 41 2.77
20 0.995 0.497 0.079- 36 2.76 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.77
10 2.77 5 2.77 35 2.78 34 2.78
21 0.495 0.997 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 30 2.77 31 2.77 17 2.77
22 2.77 2 2.77 11 2.77 15 2.77
22 0.245 0.247 0.079- 39 2.77 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77 23 2.77 35 2.77
16 2.77 15 2.77 8 2.77 33 2.78
23 0.245 0.997 0.079- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.77 2 2.77 8 2.77
24 0.995 0.247 0.079- 44 2.76 46 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
5 2.77 8 2.77 6 2.77 35 2.78
25 0.495 0.497 0.079- 41 2.76 42 2.77 26 2.77 31 2.77 27 2.77 29 2.77 19 2.77 18 2.77
14 2.77 3 2.77 7 2.77 43 2.78
26 0.245 0.747 0.079- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77
12 2.77 3 2.77 4 2.77 43 2.78
27 0.245 0.497 0.079- 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 16 2.77 12 2.77
14 2.77 43 2.77 34 2.78 33 2.78
28 0.995 0.747 0.079- 40 2.76 47 2.77 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
12 2.77 10 2.77 9 2.77 34 2.79
29 0.745 0.247 0.079- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.77 32 2.77
24 2.77 13 2.77 6 2.77 7 2.77
30 0.745 0.997 0.079- 37 2.76 48 2.77 40 2.77 32 2.77 29 2.77 17 2.77 21 2.77 31 2.77
28 2.77 9 2.77 11 2.77 13 2.77
31 0.495 0.247 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 0.995 0.997 0.079- 46 2.76 48 2.76 26 2.77 30 2.77 28 2.77 23 2.77 29 2.77 24 2.77
9 2.77 4 2.77 6 2.77 47 2.77
33 0.328 0.330 0.158- 35 2.77 34 2.77 43 2.77 42 2.77 37 2.77 39 2.78 22 2.78 31 2.78
27 2.78 49 2.79 50 2.80 51 2.81
34 0.079 0.579 0.158- 33 2.77 43 2.77 35 2.77 47 2.77 40 2.78 36 2.78 27 2.78 20 2.78
28 2.79 55 2.79 53 2.80 51 2.82
35 0.079 0.330 0.158- 33 2.77 34 2.77 36 2.77 22 2.77 39 2.77 44 2.78 24 2.78 20 2.78
46 2.78 58 2.80 51 2.80 57 2.81
36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 35 2.77 41 2.77 44 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.579 0.079 0.157- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 33 2.77 38 2.78
39 2.78 50 2.79 52 2.81 56 2.81
38 0.579 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 40 2.77 39 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.829 0.829 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 38 2.77 48 2.77 36 2.78
34 2.78 55 2.80 54 2.80 56 2.81
41 0.579 0.579 0.157- 25 2.76 18 2.77 42 2.77 36 2.77 43 2.77 44 2.77 19 2.77 38 2.77
45 2.77 62 2.80 64 2.81 60 2.82
42 0.579 0.329 0.157- 29 2.76 31 2.76 41 2.77 25 2.77 37 2.77 48 2.77 44 2.77 33 2.77
43 2.78 49 2.79 60 2.81 52 2.82
43 0.328 0.579 0.158- 34 2.77 47 2.77 45 2.77 33 2.77 41 2.77 27 2.77 42 2.78 25 2.78
26 2.78 49 2.80 53 2.81 62 2.81
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.328 0.829 0.157- 26 2.76 19 2.77 43 2.77 23 2.77 39 2.77 47 2.77 38 2.77 41 2.77
46 2.77 63 2.80 61 2.80 62 2.82
46 0.078 0.079 0.157- 32 2.76 23 2.76 24 2.77 44 2.77 48 2.77 39 2.77 47 2.77 45 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.079 0.829 0.157- 28 2.77 43 2.77 26 2.77 34 2.77 40 2.77 45 2.77 46 2.77 48 2.77
32 2.77 54 2.80 63 2.80 53 2.80
48 0.829 0.079 0.157- 32 2.76 30 2.77 44 2.77 46 2.77 29 2.77 37 2.77 42 2.77 40 2.77
47 2.77 54 2.80 59 2.80 52 2.80
49 0.415 0.411 0.236- 52 2.76 60 2.76 62 2.78 50 2.79 42 2.79 33 2.79 51 2.80 43 2.80
53 2.80
50 0.413 0.160 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80
33 2.80
51 0.162 0.410 0.237- 57 2.77 58 2.78 50 2.78 55 2.80 49 2.80 53 2.80 35 2.80 33 2.81
34 2.82
52 0.663 0.161 0.237- 54 2.75 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.162 0.663 0.237- 68 2.64 63 2.77 54 2.77 62 2.79 55 2.79 34 2.80 51 2.80 49 2.80
47 2.80 43 2.81
54 0.911 0.913 0.236- 52 2.75 59 2.77 56 2.77 53 2.77 55 2.78 63 2.79 40 2.80 48 2.80
47 2.80
55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 53 2.79 34 2.79 51 2.80
40 2.80
56 0.662 0.912 0.236- 50 2.75 55 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.79 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.236- 60 2.75 59 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 58 2.76 54 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.412 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 42 2.81
41 2.82
61 0.413 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.662 0.237- 66 2.54 64 2.75 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80
43 2.81 45 2.82
63 0.163 0.912 0.236- 57 2.75 53 2.77 61 2.77 59 2.77 62 2.78 54 2.79 45 2.80 47 2.80
46 2.81
64 0.662 0.662 0.237- 62 2.75 55 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.81 36 2.81
38 2.81
65 0.560 0.343 0.321- 66 2.04
66 0.434 0.553 0.315- 69 0.89 65 2.04 62 2.54
67 0.248 0.494 0.324- 70 0.89 68 1.38
68 0.121 0.616 0.323- 70 0.88 67 1.38 53 2.64
69 0.431 0.511 0.341- 66 0.89
70 0.160 0.528 0.315- 68 0.88 67 0.89
71 0.589 0.402 0.377-
72 0.319 0.522 0.385-
73 0.455 0.455 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)
0.661588300 0.663236150 0.001541990
0.411589730 0.913233630 0.001540690
0.411590620 0.663234740 0.001542890
0.161589110 0.913236540 0.001540380
0.911589200 0.413231920 0.001542110
0.911589740 0.163234030 0.001541130
0.661590680 0.413234420 0.001540550
0.161586870 0.163234440 0.001541030
0.911588180 0.913237100 0.001542390
0.911587400 0.663235750 0.001541650
0.661588040 0.913233820 0.001541860
0.161588650 0.663234870 0.001542120
0.661591910 0.163232230 0.001541060
0.411591740 0.413233640 0.001542670
0.411590440 0.163233330 0.001542540
0.161588890 0.413233660 0.001541770
0.744924520 0.746559420 0.079478160
0.744923540 0.496562180 0.079476650
0.494922560 0.746563210 0.079480900
0.994934240 0.496565410 0.079484030
0.494920660 0.996562410 0.079478690
0.244920810 0.246573400 0.079482340
0.244925070 0.996563680 0.079475160
0.994928890 0.246575280 0.079482550
0.494914590 0.496564820 0.079480720
0.244921520 0.746556960 0.079481260
0.244913800 0.496564600 0.079486850
0.994932850 0.746545170 0.079482430
0.744918930 0.246565340 0.079477140
0.744923370 0.996562370 0.079478030
0.494908580 0.246571240 0.079481770
0.994927090 0.996550240 0.079480230
0.328314980 0.329511970 0.157658420
0.079006410 0.579070030 0.157819710
0.078895540 0.329555240 0.157545470
0.828530400 0.579020250 0.157119610
0.578775040 0.079393300 0.157105800
0.578643750 0.829114850 0.157170190
0.328555800 0.079086890 0.157132100
0.828541090 0.829368170 0.157064920
0.578640170 0.578953950 0.157205830
0.578684390 0.329282380 0.157098700
0.328310180 0.579498190 0.157575240
0.828769710 0.328959070 0.157115230
0.328494590 0.829190110 0.157166380
0.078261500 0.079344640 0.157025790
0.078545630 0.829026430 0.157313450
0.828606530 0.079448400 0.157165550
0.414651400 0.410686440 0.236254340
0.413477700 0.159940260 0.236263240
0.162147920 0.410461100 0.237294880
0.662807320 0.161176010 0.236644270
0.161531730 0.663441080 0.236849470
0.911137350 0.912867460 0.236315310
0.910036030 0.662781440 0.236130230
0.662061950 0.911754450 0.236478220
0.162462140 0.160400680 0.236297700
0.911209390 0.411627430 0.236377630
0.912388830 0.161675050 0.236587060
0.663154160 0.411559260 0.236760970
0.412562530 0.911331180 0.236503980
0.413591210 0.662111250 0.236791810
0.162598830 0.912349470 0.236394890
0.662148140 0.661750910 0.236600220
0.560254220 0.343386850 0.320935820
0.433761960 0.553481470 0.315378660
0.247740360 0.494053930 0.324028010
0.121363570 0.616207550 0.322896310
0.430571940 0.511289580 0.340953390
0.159772600 0.528400910 0.314787650
0.588580650 0.401661170 0.377005990
0.319268880 0.522435480 0.384799720
0.455117170 0.454909120 0.387815490
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)
0.66158830 0.66323615 0.00154199
0.41158973 0.91323363 0.00154069
0.41159062 0.66323474 0.00154289
0.16158911 0.91323654 0.00154038
0.91158920 0.41323192 0.00154211
0.91158974 0.16323403 0.00154113
0.66159068 0.41323442 0.00154055
0.16158687 0.16323444 0.00154103
0.91158818 0.91323710 0.00154239
0.91158740 0.66323575 0.00154165
0.66158804 0.91323382 0.00154186
0.16158865 0.66323487 0.00154212
0.66159191 0.16323223 0.00154106
0.41159174 0.41323364 0.00154267
0.41159044 0.16323333 0.00154254
0.16158889 0.41323366 0.00154177
0.74492452 0.74655942 0.07947816
0.74492354 0.49656218 0.07947665
0.49492256 0.74656321 0.07948090
0.99493424 0.49656541 0.07948403
0.49492066 0.99656241 0.07947869
0.24492081 0.24657340 0.07948234
0.24492507 0.99656368 0.07947516
0.99492889 0.24657528 0.07948255
0.49491459 0.49656482 0.07948072
0.24492152 0.74655696 0.07948126
0.24491380 0.49656460 0.07948685
0.99493285 0.74654517 0.07948243
0.74491893 0.24656534 0.07947714
0.74492337 0.99656237 0.07947803
0.49490858 0.24657124 0.07948177
0.99492709 0.99655024 0.07948023
0.32831498 0.32951197 0.15765842
0.07900641 0.57907003 0.15781971
0.07889554 0.32955524 0.15754547
0.82853040 0.57902025 0.15711961
0.57877504 0.07939330 0.15710580
0.57864375 0.82911485 0.15717019
0.32855580 0.07908689 0.15713210
0.82854109 0.82936817 0.15706492
0.57864017 0.57895395 0.15720583
0.57868439 0.32928238 0.15709870
0.32831018 0.57949819 0.15757524
0.82876971 0.32895907 0.15711523
0.32849459 0.82919011 0.15716638
0.07826150 0.07934464 0.15702579
0.07854563 0.82902643 0.15731345
0.82860653 0.07944840 0.15716555
0.41465140 0.41068644 0.23625434
0.41347770 0.15994026 0.23626324
0.16214792 0.41046110 0.23729488
0.66280732 0.16117601 0.23664427
0.16153173 0.66344108 0.23684947
0.91113735 0.91286746 0.23631531
0.91003603 0.66278144 0.23613023
0.66206195 0.91175445 0.23647822
0.16246214 0.16040068 0.23629770
0.91120939 0.41162743 0.23637763
0.91238883 0.16167505 0.23658706
0.66315416 0.41155926 0.23676097
0.41256253 0.91133118 0.23650398
0.41359121 0.66211125 0.23679181
0.16259883 0.91234947 0.23639489
0.66214814 0.66175091 0.23660022
0.56025422 0.34338685 0.32093582
0.43376196 0.55348147 0.31537866
0.24774036 0.49405393 0.32402801
0.12136357 0.61620755 0.32289631
0.43057194 0.51128958 0.34095339
0.15977260 0.52840091 0.31478765
0.58858065 0.40166117 0.37700599
0.31926888 0.52243548 0.38479972
0.45511717 0.45490912 0.38781549
position of ions in cartesian coordinates (Angst):
11.01157865 6.36808606 0.04479853
9.62571808 8.76844598 0.04476076
8.23987179 6.36807252 0.04482468
6.85400256 8.76847392 0.04475175
12.39742764 3.96766134 0.04480201
11.01158302 1.56729749 0.04477354
9.62573314 3.96768534 0.04475669
2.69637915 1.56730142 0.04477064
15.16916967 8.76847929 0.04481015
13.78329123 6.36808222 0.04478865
12.39742516 8.76844780 0.04479475
5.46812589 6.36807377 0.04480231
8.23987233 1.56728020 0.04477151
6.85401580 3.96767785 0.04481828
5.46813735 1.56729077 0.04481451
4.08225954 3.96767804 0.04479214
12.39741723 7.16811748 2.30903224
11.01155936 4.76775987 2.30898837
9.62569174 7.16815387 2.30911184
13.78342066 4.76779088 2.30920277
11.01152855 9.56853029 2.30904763
4.08227943 2.36748349 2.30915367
8.23985971 9.56854249 2.30894508
12.39755375 2.36750154 2.30915978
8.23974999 4.76778521 2.30910661
6.85392079 7.16809386 2.30912230
5.46801524 4.76778310 2.30928470
15.16915536 7.16798065 2.30915629
9.62566345 2.36740610 2.30900260
13.78328315 9.56852991 2.30902846
6.85385664 2.36746275 2.30913711
16.55498192 9.56841344 2.30909237
5.46662793 3.16382119 4.58035734
4.08598141 5.55996199 4.58504321
2.70157964 3.16423665 4.57707587
12.39560230 5.55948403 4.56470361
6.85693319 0.76229766 4.56430240
11.01152095 7.96077645 4.56617309
4.08107916 0.75935566 4.56506648
13.78351181 7.96320871 4.56311474
9.62472701 5.55884745 4.56720851
8.24117560 3.16161677 4.56409613
6.85236064 5.56407299 4.57794077
11.01205405 3.15851250 4.56457637
8.23855966 7.96149906 4.56606240
1.30752034 0.76183045 4.56197792
5.46649341 7.95992748 4.57033513
9.62709516 0.76282671 4.56603828
6.87381766 3.94322082 6.86375838
5.47080625 1.53567223 6.86401695
4.07308790 3.94105721 6.89398858
8.24194890 1.54753733 6.87508679
5.46863794 6.37005371 6.88104834
15.16212228 8.76493018 6.86552971
13.76357290 6.36372015 6.86015269
12.39447854 8.75424358 6.87026263
2.69037438 1.54009297 6.86501809
12.38432232 3.95225577 6.86734025
11.01180032 1.55232888 6.87342470
9.63378112 3.95160123 6.87847720
9.62595728 8.75017953 6.87101102
8.25582412 6.35728529 6.87937318
6.86027980 8.75995668 6.86784170
11.00955219 6.35382548 6.87380703
8.11502957 3.29704135 9.32395961
7.87727151 5.31427250 9.16251071
5.48543525 4.74367681 9.41379519
4.76146093 5.91653925 9.38091657
7.60801548 4.90916553 9.90551830
4.70054632 5.07346059 9.14534044
8.75212258 3.85656436 10.95293328
6.43579642 5.01618330 11.17935993
7.56760375 4.36782649 11.26697533
--------------------------------------------------------------------------------------------------------
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 4641 (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 : 9032
total energy-change (2. order) : 0.4268258E+04 (-0.2542237E+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 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14439.562624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010904 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319692
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -405167.92957296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.49415690
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00424799
eigenvalues EBANDS = 2449.41220796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4268.25836803 eV
energy without entropy = 4268.26261601 energy(sigma->0) = 4268.25978402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4358147E+04 (-0.3956609E+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 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14439.562624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010904 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319692
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -405167.92957296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.49415690
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00241073
eigenvalues EBANDS = -1908.73660456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88860723 eV
energy without entropy = -89.88619650 energy(sigma->0) = -89.88780366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3276654E+03 (-0.3055205E+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 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14439.562624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010904 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319692
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -405167.92957296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.49415690
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01263233
eigenvalues EBANDS = -2236.41709317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55405279 eV
energy without entropy = -417.56668512 energy(sigma->0) = -417.55826356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10656
total energy-change (2. order) :-0.8590839E+01 (-0.8495199E+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 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14439.562624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010904 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319692
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -405167.92957296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.49415690
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01607402
eigenvalues EBANDS = -2245.01137338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.14489131 eV
energy without entropy = -426.16096533 energy(sigma->0) = -426.15024932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.3073622E+00 (-0.3065801E+00)
number of electron 674.0000007 magnetization 69.8705720
augmentation part 188.6066253 magnetization 53.7625643
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14439.562624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11392E+02 rms(broyden)= 0.11392E+02
rms(prec ) = 0.11461E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319692
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -405167.92957296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.49415690
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01623357
eigenvalues EBANDS = -2245.31889510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.45225348 eV
energy without entropy = -426.46848704 energy(sigma->0) = -426.45766466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4380024E+02 (-0.1081731E+02)
number of electron 674.0000008 magnetization 67.1641978
augmentation part 200.1834255 magnetization 51.8872600
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.050802 electrons x Angstroem
Tr[quadrupol] -14426.832494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032304 eV
added-field ion interaction 5.686684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81346E+01 rms(broyden)= 0.81333E+01
rms(prec ) = 0.89680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9018
0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.30667322
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404359.59692084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.24126729
PAW double counting = 53173.67282235 -51466.22860144
entropy T*S EENTRO = -0.01530885
eigenvalues EBANDS = -2932.80264412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65200890 eV
energy without entropy = -382.63670005 energy(sigma->0) = -382.64690595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12879
total energy-change (2. order) :-0.7502414E+03 (-0.8205307E+02)
number of electron 674.0000007 magnetization 65.4948188
augmentation part 177.9557866 magnetization 53.5008789
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -9.274846 electrons x Angstroem
Tr[quadrupol] -14433.028435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.516645 eV
added-field ion interaction -409.939136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17834E+02 rms(broyden)= 0.17834E+02
rms(prec ) = 0.24356E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5792
1.0437 0.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 941.19651203
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -405260.28673983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.21918289
PAW double counting = 57711.75031656 -56034.57187053
entropy T*S EENTRO = 0.00155021
eigenvalues EBANDS = -2324.97310841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1132.89345359 eV
energy without entropy = -1132.89500380 energy(sigma->0) = -1132.89397033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9980
total energy-change (2. order) : 0.5986612E+03 (-0.1422431E+02)
number of electron 674.0000008 magnetization 62.5506619
augmentation part 192.4636309 magnetization 49.3888339
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.526591 electrons x Angstroem
Tr[quadrupol] -14439.737838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008113 eV
added-field ion interaction 18.561357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10543E+02 rms(broyden)= 0.10543E+02
rms(prec ) = 0.11944E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6234
1.4071 0.2731 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.20553655
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -405052.22190804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56333966
PAW double counting = 60278.78463577 -58627.68760730
entropy T*S EENTRO = -0.00041162
eigenvalues EBANDS = -2339.64658307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -534.23229456 eV
energy without entropy = -534.23188294 energy(sigma->0) = -534.23215735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) : 0.5206341E+02 (-0.8961279E+01)
number of electron 674.0000008 magnetization 60.0452535
augmentation part 197.7878383 magnetization 47.3835249
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.880680 electrons x Angstroem
Tr[quadrupol] -14416.736143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.103476 eV
added-field ion interaction -55.067906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86859E+01 rms(broyden)= 0.86857E+01
rms(prec ) = 0.12342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
1.7313 0.6629 0.3500 0.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.48091055
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404250.67352917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.18036123
PAW double counting = 64051.85397139 -62433.57719890
entropy T*S EENTRO = -0.00482902
eigenvalues EBANDS = -2988.19927811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -482.16888856 eV
energy without entropy = -482.16405953 energy(sigma->0) = -482.16727888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10385
total energy-change (2. order) : 0.1080809E+03 (-0.6438298E+01)
number of electron 674.0000008 magnetization 58.7183020
augmentation part 199.1362062 magnetization 43.7726278
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -3.470901 electrons x Angstroem
Tr[quadrupol] -14465.888562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.352446 eV
added-field ion interaction -163.766351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40242E+01 rms(broyden)= 0.40240E+01
rms(prec ) = 0.54687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
1.7277 0.6148 0.6148 0.2905 0.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.53349487
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -405320.34956405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.53763523
PAW double counting = 65181.28152983 -63559.90789442
entropy T*S EENTRO = -0.00962473
eigenvalues EBANDS = -1706.94428978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.08800956 eV
energy without entropy = -374.07838483 energy(sigma->0) = -374.08480132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) : 0.1323418E+02 (-0.2397664E+01)
number of electron 674.0000007 magnetization 56.8825744
augmentation part 200.4884603 magnetization 40.1614287
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -2.950736 electrons x Angstroem
Tr[quadrupol] -14469.016257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.254724 eV
added-field ion interaction -156.831417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30134E+01 rms(broyden)= 0.30127E+01
rms(prec ) = 0.31847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6847
2.0578 0.6228 0.6228 0.4346 0.1263 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.56615171
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -405310.82654988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.27004269
PAW double counting = 65428.89246065 -63806.49608674
entropy T*S EENTRO = 0.01428961
eigenvalues EBANDS = -1713.04484133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.85382980 eV
energy without entropy = -360.86811941 energy(sigma->0) = -360.85859300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.1278815E+01 (-0.7827777E+00)
number of electron 674.0000008 magnetization 55.6681491
augmentation part 201.6874559 magnetization 38.0977521
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.288458 electrons x Angstroem
Tr[quadrupol] -14464.402454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048568 eV
added-field ion interaction -68.481480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31188E+01 rms(broyden)= 0.31184E+01
rms(prec ) = 0.40270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6628
2.1532 0.6749 0.5296 0.5296 0.1260 0.3133 0.3133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.12224451
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -405141.03842949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.71671290
PAW double counting = 66447.45478995 -64833.01621271
entropy T*S EENTRO = 0.01850839
eigenvalues EBANDS = -1963.16096218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.13264514 eV
energy without entropy = -362.15115353 energy(sigma->0) = -362.13881461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) : 0.4465030E+00 (-0.4691785E+00)
number of electron 674.0000008 magnetization 54.8700956
augmentation part 201.5667766 magnetization 38.8095430
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.709873 electrons x Angstroem
Tr[quadrupol] -14457.427281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014742 eV
added-field ion interaction -56.791739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19287E+01 rms(broyden)= 0.19285E+01
rms(prec ) = 0.22731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6334
2.0910 0.5808 0.5808 0.5543 0.5543 0.1260 0.2898 0.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.84581060
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -405049.51433119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.64012819
PAW double counting = 66754.94182317 -65143.44001445
entropy T*S EENTRO = -0.01377922
eigenvalues EBANDS = -2058.91648277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.68614219 eV
energy without entropy = -361.67236297 energy(sigma->0) = -361.68154912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) :-0.2831284E+00 (-0.1699429E+00)
number of electron 674.0000008 magnetization 53.7387000
augmentation part 200.9752012 magnetization 37.7853317
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.563732 electrons x Angstroem
Tr[quadrupol] -14454.861176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009297 eV
added-field ion interaction -31.644279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15513E+01 rms(broyden)= 0.15509E+01
rms(prec ) = 0.17091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
2.1016 0.6752 0.6752 0.5418 0.5418 0.1260 0.3336 0.3336 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.99871585
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404998.81729816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.01810100
PAW double counting = 66474.07127249 -64860.45289291
entropy T*S EENTRO = 0.00296876
eigenvalues EBANDS = -2135.56084109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.96927057 eV
energy without entropy = -361.97223933 energy(sigma->0) = -361.97026016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) :-0.1685491E+01 (-0.9575507E-01)
number of electron 674.0000008 magnetization 51.5323209
augmentation part 200.9890591 magnetization 35.7386374
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.142698 electrons x Angstroem
Tr[quadrupol] -14448.997079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction -6.732866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13087E+01 rms(broyden)= 0.13087E+01
rms(prec ) = 0.14063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
2.0654 0.9934 0.9934 0.5264 0.5264 0.5643 0.1260 0.3670 0.2821 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.91883034
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404882.85818356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32905276
PAW double counting = 66379.03396039 -64764.35865261
entropy T*S EENTRO = 0.00028368
eigenvalues EBANDS = -2277.49075583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.65476135 eV
energy without entropy = -363.65504503 energy(sigma->0) = -363.65485591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11410
total energy-change (2. order) :-0.6335237E+01 (-0.1969701E+00)
number of electron 674.0000008 magnetization 49.6055079
augmentation part 201.0291804 magnetization 35.2569351
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.257306 electrons x Angstroem
Tr[quadrupol] -14440.495877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001937 eV
added-field ion interaction 17.514348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16294E+01 rms(broyden)= 0.16293E+01
rms(prec ) = 0.18848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
1.9491 1.1307 1.1307 0.7427 0.5604 0.5604 0.1260 0.3934 0.2924 0.2924
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.16470334
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404727.11100933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.00365141
PAW double counting = 66314.41919017 -64698.39750280
entropy T*S EENTRO = -0.01066897
eigenvalues EBANDS = -2460.82906611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.98999880 eV
energy without entropy = -369.97932983 energy(sigma->0) = -369.98644248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10967
total energy-change (2. order) :-0.3986163E+01 (-0.1287482E+00)
number of electron 674.0000008 magnetization 48.3149195
augmentation part 200.9204977 magnetization 33.7106688
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.407799 electrons x Angstroem
Tr[quadrupol] -14436.787560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004865 eV
added-field ion interaction 30.191561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14962E+01 rms(broyden)= 0.14962E+01
rms(prec ) = 0.18542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6614
1.9124 1.0267 1.0267 0.9919 0.6172 0.6172 0.5102 0.1260 0.3193 0.3193
0.2655 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.83898810
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404662.34117403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08076068
PAW double counting = 66186.15154435 -64568.15555502
entropy T*S EENTRO = -0.01350719
eigenvalues EBANDS = -2541.30792237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.97616199 eV
energy without entropy = -373.96265481 energy(sigma->0) = -373.97165960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10370
total energy-change (2. order) :-0.1655912E+01 (-0.6394367E-01)
number of electron 674.0000008 magnetization 45.5314201
augmentation part 200.7740035 magnetization 30.7731508
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.470415 electrons x Angstroem
Tr[quadrupol] -14436.619980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006474 eV
added-field ion interaction 33.423837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11445E+01 rms(broyden)= 0.11444E+01
rms(prec ) = 0.14041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6794
2.0910 1.3117 0.8680 0.8680 0.6456 0.6456 0.7495 0.1260 0.4186 0.3599
0.2903 0.2605 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.06965507
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404669.90566650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.60259871
PAW double counting = 66114.93071358 -64495.58295760
entropy T*S EENTRO = -0.01420047
eigenvalues EBANDS = -2538.50292060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.63207432 eV
energy without entropy = -375.61787385 energy(sigma->0) = -375.62734083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.4699198E+01 (-0.1398469E+00)
number of electron 674.0000008 magnetization 43.7188547
augmentation part 200.6097547 magnetization 30.0598131
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.701410 electrons x Angstroem
Tr[quadrupol] -14435.230908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014393 eV
added-field ion interaction 47.743684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86189E+00 rms(broyden)= 0.86186E+00
rms(prec ) = 0.99505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6918
2.0994 1.6462 0.8187 0.8187 0.8289 0.8289 0.5645 0.5645 0.1260 0.3224
0.3224 0.2997 0.2518 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.38158332
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404656.84014864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.23778982
PAW double counting = 66118.36853778 -64498.15053200
entropy T*S EENTRO = -0.01222492
eigenvalues EBANDS = -2568.08698111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.33127227 eV
energy without entropy = -380.31904735 energy(sigma->0) = -380.32719729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10708
total energy-change (2. order) :-0.2256805E+01 (-0.4301694E-01)
number of electron 674.0000008 magnetization 41.4111349
augmentation part 200.6112452 magnetization 28.3707609
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.810098 electrons x Angstroem
Tr[quadrupol] -14433.902586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019199 eV
added-field ion interaction 55.141860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77796E+00 rms(broyden)= 0.77795E+00
rms(prec ) = 0.90125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.0091 2.0091 0.8840 0.8840 0.8953 0.8953 0.5558 0.5558 0.1260 0.3326
0.3326 0.3131 0.2775 0.2603 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.77495314
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404634.86298013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.56615908
PAW double counting = 66051.39702159 -64430.64252696
entropy T*S EENTRO = -0.00926474
eigenvalues EBANDS = -2598.58214254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58807708 eV
energy without entropy = -382.57881234 energy(sigma->0) = -382.58498883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11086
total energy-change (2. order) :-0.2065578E+01 (-0.4415670E-01)
number of electron 674.0000008 magnetization 38.5371133
augmentation part 200.6098415 magnetization 26.1988619
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.855379 electrons x Angstroem
Tr[quadrupol] -14432.901598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021406 eV
added-field ion interaction 58.224031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72295E+00 rms(broyden)= 0.72294E+00
rms(prec ) = 0.83523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7371
2.2197 2.2197 1.0171 1.0171 0.9229 0.9229 0.5815 0.5815 0.4335 0.4335
0.1260 0.3241 0.2965 0.2676 0.2379 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.85491794
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404621.74235473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.17605627
PAW double counting = 65919.91227443 -64298.26140692
entropy T*S EENTRO = -0.00711422
eigenvalues EBANDS = -2616.35673121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.65365496 eV
energy without entropy = -384.64654074 energy(sigma->0) = -384.65128355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11718
total energy-change (2. order) :-0.2386501E+01 (-0.6195399E-01)
number of electron 674.0000008 magnetization 33.0566199
augmentation part 200.5496504 magnetization 21.5593558
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.884483 electrons x Angstroem
Tr[quadrupol] -14432.260183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022887 eV
added-field ion interaction 54.927160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67292E+00 rms(broyden)= 0.67291E+00
rms(prec ) = 0.74844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7952
3.3480 2.1277 1.1677 1.1677 0.8888 0.8888 0.5940 0.5940 0.5635 0.4864
0.1260 0.3171 0.3171 0.2821 0.2488 0.1916 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.55656549
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404624.47416451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.63478366
PAW double counting = 65814.45254723 -64192.01014849
entropy T*S EENTRO = -0.01218358
eigenvalues EBANDS = -2611.95825890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.04015561 eV
energy without entropy = -387.02797203 energy(sigma->0) = -387.03609442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12940
total energy-change (2. order) :-0.4382265E+01 (-0.1675808E+00)
number of electron 674.0000008 magnetization 29.3463975
augmentation part 200.3647299 magnetization 19.5612812
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.827097 electrons x Angstroem
Tr[quadrupol] -14432.754044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020013 eV
added-field ion interaction 48.895651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56696E+00 rms(broyden)= 0.56694E+00
rms(prec ) = 0.58352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8305
4.0347 2.1430 1.3350 1.3350 0.8536 0.8536 0.5922 0.5922 0.5991 0.5991
0.1260 0.3409 0.3409 0.2904 0.2681 0.2573 0.1937 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.52793046
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404651.28366609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.63238503
PAW double counting = 65654.25974187 -64030.57498074
entropy T*S EENTRO = -0.01421343
eigenvalues EBANDS = -2581.74032107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.42242049 eV
energy without entropy = -391.40820706 energy(sigma->0) = -391.41768268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11984
total energy-change (2. order) :-0.3456008E+01 (-0.7933337E-01)
number of electron 674.0000008 magnetization 26.7226533
augmentation part 200.2230185 magnetization 18.1823496
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.658207 electrons x Angstroem
Tr[quadrupol] -14434.064331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012675 eV
added-field ion interaction 33.019821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54068E+00 rms(broyden)= 0.54067E+00
rms(prec ) = 0.55537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8473
4.3973 2.1724 1.4779 1.4779 0.8754 0.8754 0.5894 0.5894 0.6435 0.6435
0.1260 0.3629 0.3629 0.2957 0.2957 0.2793 0.2456 0.1912 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.65943847
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404686.14387673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.97294878
PAW double counting = 65587.87135093 -63963.95303318
entropy T*S EENTRO = -0.01400982
eigenvalues EBANDS = -2532.04195071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.87842878 eV
energy without entropy = -394.86441896 energy(sigma->0) = -394.87375884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) :-0.2102487E+01 (-0.4899574E-01)
number of electron 674.0000008 magnetization 23.4866008
augmentation part 200.1319162 magnetization 16.1239882
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.410343 electrons x Angstroem
Tr[quadrupol] -14436.134341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004926 eV
added-field ion interaction 18.136780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53892E+00 rms(broyden)= 0.53890E+00
rms(prec ) = 0.56464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8558
4.7074 2.1700 1.5991 1.5991 0.9003 0.9003 0.5877 0.5877 0.6121 0.6121
0.4656 0.4656 0.1260 0.3089 0.3089 0.2877 0.2457 0.2457 0.1941 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.78414652
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404724.29899570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.35693484
PAW double counting = 65569.88180660 -63946.23476740
entropy T*S EENTRO = -0.02299753
eigenvalues EBANDS = -2479.21774645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.98091565 eV
energy without entropy = -396.95791812 energy(sigma->0) = -396.97324981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12167
total energy-change (2. order) :-0.1949169E+01 (-0.5780048E-01)
number of electron 674.0000008 magnetization 23.6738014
augmentation part 200.0712291 magnetization 17.9035061
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.235384 electrons x Angstroem
Tr[quadrupol] -14439.125866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001621 eV
added-field ion interaction 18.831356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54399E+00 rms(broyden)= 0.54396E+00
rms(prec ) = 0.55306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8391
4.7644 2.1604 1.5335 1.5335 0.9059 0.9059 0.4947 0.5883 0.5883 0.6665
0.6665 0.4446 0.4446 0.1260 0.3111 0.3111 0.2901 0.2542 0.2440 0.1913
0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.48202723
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404766.58295441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.85212327
PAW double counting = 65537.06934705 -63913.58620511
entropy T*S EENTRO = -0.02880908
eigenvalues EBANDS = -2437.90631737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.93008492 eV
energy without entropy = -398.90127584 energy(sigma->0) = -398.92048189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) : 0.5333482E-01 (-0.1554700E-02)
number of electron 674.0000008 magnetization 24.6298320
augmentation part 200.0751685 magnetization 18.7489375
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.275162 electrons x Angstroem
Tr[quadrupol] -14439.250748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002215 eV
added-field ion interaction 26.939619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54474E+00 rms(broyden)= 0.54474E+00
rms(prec ) = 0.55436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8436
4.7997 2.1842 1.5138 1.5138 1.1233 0.9148 0.9148 0.5889 0.5889 0.6456
0.6456 0.5510 0.4517 0.1260 0.3175 0.3175 0.2823 0.2598 0.2453 0.1932
0.1932 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.58969685
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404764.97901727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.89186037
PAW double counting = 65538.93522499 -63915.45386973
entropy T*S EENTRO = -0.02910813
eigenvalues EBANDS = -2447.60224067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.87675010 eV
energy without entropy = -398.84764197 energy(sigma->0) = -398.86704739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) : 0.4878815E+00 (-0.4638934E-02)
number of electron 674.0000008 magnetization 25.9630936
augmentation part 200.1041167 magnetization 19.5027776
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.317911 electrons x Angstroem
Tr[quadrupol] -14438.728983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002957 eV
added-field ion interaction 33.970501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53993E+00 rms(broyden)= 0.53993E+00
rms(prec ) = 0.55089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8651
4.7504 1.9664 2.2208 1.5430 1.5430 0.9304 0.9304 0.5894 0.5894 0.7406
0.6011 0.6011 0.4553 0.1260 0.3308 0.3308 0.2810 0.2810 0.2637 0.2426
0.1993 0.1903 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.61983690
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404754.98464222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.27902866
PAW double counting = 65538.69225720 -63915.24514359
entropy T*S EENTRO = -0.02649127
eigenvalues EBANDS = -2464.49441775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.38886858 eV
energy without entropy = -398.36237731 energy(sigma->0) = -398.38003816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11542
total energy-change (2. order) : 0.3357687E+00 (-0.5730107E-02)
number of electron 674.0000008 magnetization 29.1802832
augmentation part 200.1279090 magnetization 22.0768314
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.326007 electrons x Angstroem
Tr[quadrupol] -14438.111585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003109 eV
added-field ion interaction 36.780994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57414E+00 rms(broyden)= 0.57414E+00
rms(prec ) = 0.61925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
4.7487 3.5166 2.2459 1.5628 1.5628 0.9579 0.9579 0.5903 0.5903 0.6474
0.6474 0.6039 0.6039 0.1260 0.3645 0.3645 0.3001 0.3001 0.2924 0.2530
0.2440 0.1954 0.1912 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.43017766
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404745.58800106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.55834541
PAW double counting = 65541.77637590 -63918.50279267
entropy T*S EENTRO = -0.02174065
eigenvalues EBANDS = -2476.47616793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.05309986 eV
energy without entropy = -398.03135921 energy(sigma->0) = -398.04585298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13023
total energy-change (2. order) : 0.8126670E+00 (-0.1695188E-01)
number of electron 674.0000008 magnetization 29.6048007
augmentation part 200.1293848 magnetization 21.1149863
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.365211 electrons x Angstroem
Tr[quadrupol] -14437.070348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003902 eV
added-field ion interaction 42.293785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64163E+00 rms(broyden)= 0.64163E+00
rms(prec ) = 0.73413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8847
4.7446 3.5761 2.2449 1.5630 1.5630 0.9582 0.9582 0.5904 0.5904 0.6466
0.6466 0.6011 0.6011 0.3648 0.3648 0.1260 0.3006 0.3006 0.2917 0.2529
0.2441 0.1954 0.1912 0.1763 0.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.94217535
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404734.27577574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.43997166
PAW double counting = 65571.01455999 -63947.91368198
entropy T*S EENTRO = -0.01375539
eigenvalues EBANDS = -2493.20463025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.24043286 eV
energy without entropy = -397.22667748 energy(sigma->0) = -397.23584773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10379
total energy-change (2. order) : 0.2457632E+00 (-0.6827353E-03)
number of electron 674.0000008 magnetization 23.5129109
augmentation part 200.1297592 magnetization 14.8591999
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.374035 electrons x Angstroem
Tr[quadrupol] -14436.954795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004093 eV
added-field ion interaction 43.315629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64164E+00 rms(broyden)= 0.64164E+00
rms(prec ) = 0.73240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
5.8597 2.1328 2.1328 2.2474 1.5414 1.5414 0.9642 0.9642 0.5906 0.5906
0.7002 0.7002 0.6763 0.6763 0.3763 0.3763 0.1260 0.3070 0.3070 0.2905
0.2531 0.2462 0.2354 0.1958 0.1911 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.96382898
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404733.42340487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.69613443
PAW double counting = 65574.30193683 -63951.18737956
entropy T*S EENTRO = -0.01325353
eigenvalues EBANDS = -2495.10323544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.99466968 eV
energy without entropy = -396.98141615 energy(sigma->0) = -396.99025184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15558
total energy-change (2. order) :-0.1571005E+01 (-0.4638996E-01)
number of electron 674.0000008 magnetization 17.5537202
augmentation part 200.1127712 magnetization 11.6665696
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.274150 electrons x Angstroem
Tr[quadrupol] -14438.363190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002199 eV
added-field ion interaction 31.748272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69538E+00 rms(broyden)= 0.69536E+00
rms(prec ) = 0.76977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9910
6.7353 2.7217 2.7217 2.2736 1.5164 1.5164 0.9810 0.9810 0.5907 0.5907
0.7066 0.7066 0.6881 0.6881 0.3900 0.3900 0.1260 0.3175 0.3175 0.2818
0.2818 0.2545 0.2439 0.1959 0.1911 0.1749 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.39836566
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404746.14770218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.15658750
PAW double counting = 65511.25864664 -63888.00536817
entropy T*S EENTRO = -0.02199150
eigenvalues EBANDS = -2470.97491647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.56567503 eV
energy without entropy = -398.54368354 energy(sigma->0) = -398.55834453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15583
total energy-change (2. order) :-0.1121693E+01 (-0.3783406E-01)
number of electron 674.0000008 magnetization 13.1685006
augmentation part 200.0796111 magnetization 9.9725133
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.169619 electrons x Angstroem
Tr[quadrupol] -14439.746072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000842 eV
added-field ion interaction 19.136826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66718E+00 rms(broyden)= 0.66716E+00
rms(prec ) = 0.71286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0338
7.7042 3.1959 3.1959 2.3081 1.4818 1.4818 0.9991 0.9991 0.7270 0.7270
0.5907 0.5907 0.6591 0.6591 0.4071 0.4071 0.1260 0.3246 0.3246 0.2847
0.2847 0.2565 0.2434 0.1962 0.1911 0.2035 0.2035 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.78827645
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404759.28915211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.06997709
PAW double counting = 65440.79807125 -63817.39298042
entropy T*S EENTRO = -0.01211558
eigenvalues EBANDS = -2445.42014844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.68736827 eV
energy without entropy = -399.67525269 energy(sigma->0) = -399.68332974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14171
total energy-change (2. order) :-0.7352846E+00 (-0.1305234E-01)
number of electron 674.0000008 magnetization 9.5635599
augmentation part 200.0811843 magnetization 7.6680068
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.100792 electrons x Angstroem
Tr[quadrupol] -14440.679977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction 11.070936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59010E+00 rms(broyden)= 0.59009E+00
rms(prec ) = 0.62975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
8.6947 3.1450 3.1450 2.2282 1.5104 1.5104 0.9917 0.9917 0.5913 0.5913
0.6897 0.6897 0.7181 0.6267 0.4934 0.4934 0.3809 0.3809 0.1260 0.3115
0.3115 0.2817 0.2684 0.2533 0.2434 0.1958 0.1911 0.1741 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.72293154
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404765.17849635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.36315546
PAW double counting = 65382.93316274 -63759.44082132
entropy T*S EENTRO = 0.00769625
eigenvalues EBANDS = -2431.60098468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.42265287 eV
energy without entropy = -400.43034912 energy(sigma->0) = -400.42521828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14552
total energy-change (2. order) :-0.8657722E+00 (-0.1720079E-01)
number of electron 674.0000008 magnetization 7.2813848
augmentation part 200.0898087 magnetization 5.8680310
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.065798 electrons x Angstroem
Tr[quadrupol] -14442.156955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -3.693483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46420E+00 rms(broyden)= 0.46419E+00
rms(prec ) = 0.49452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
11.5088 3.0322 3.0322 2.1229 1.6695 1.6695 1.0471 1.0471 0.7697 0.7157
0.7157 0.7097 0.7097 0.5907 0.5907 0.5312 0.5312 0.1260 0.3660 0.3660
0.3096 0.2986 0.2986 0.2573 0.2485 0.2428 0.1957 0.1911 0.1737 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.95868306
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404778.64277860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65323930
PAW double counting = 65401.61194445 -63778.41641798
entropy T*S EENTRO = 0.01161652
eigenvalues EBANDS = -2403.23541529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.28842505 eV
energy without entropy = -401.30004157 energy(sigma->0) = -401.29229723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16079
total energy-change (2. order) :-0.1165188E+01 (-0.3309055E-01)
number of electron 674.0000008 magnetization 3.9648638
augmentation part 200.1050319 magnetization 2.9440895
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.143231 electrons x Angstroem
Tr[quadrupol] -14444.590240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction -11.031489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51247E+00 rms(broyden)= 0.51243E+00
rms(prec ) = 0.58466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
13.9439 2.9909 2.9909 2.0430 1.7959 1.7959 1.0805 1.0805 0.7871 0.7871
0.6909 0.6909 0.5908 0.5908 0.7168 0.5801 0.5801 0.3688 0.3688 0.1260
0.3124 0.2979 0.2979 0.2582 0.2582 0.2416 0.2326 0.1957 0.1911 0.1737
0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.62020342
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404809.68847312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.79187522
PAW double counting = 65467.25446292 -63844.63447396
entropy T*S EENTRO = 0.00639093
eigenvalues EBANDS = -2364.57430192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.45361301 eV
energy without entropy = -402.46000395 energy(sigma->0) = -402.45574333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14786
total energy-change (2. order) : 0.1301093E+00 (-0.1371033E-01)
number of electron 674.0000008 magnetization 1.8833068
augmentation part 200.1707069 magnetization 1.5194003
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.254584 electrons x Angstroem
Tr[quadrupol] -14446.122571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001896 eV
added-field ion interaction -21.126987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38488E+00 rms(broyden)= 0.38484E+00
rms(prec ) = 0.44184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
16.2953 2.8900 2.8900 2.0518 2.0518 1.8777 1.1065 1.1065 0.8870 0.8870
0.7185 0.7185 0.5903 0.5903 0.6299 0.6299 0.6031 0.4061 0.3641 0.3641
0.1260 0.3085 0.3085 0.2918 0.2599 0.2480 0.2449 0.2066 0.1957 0.1911
0.1737 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.52340940
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404819.29966841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.77519183
PAW double counting = 65492.28665952 -63870.45463331
entropy T*S EENTRO = 0.00383720
eigenvalues EBANDS = -2343.92900339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.32350367 eV
energy without entropy = -402.32734087 energy(sigma->0) = -402.32478274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13816
total energy-change (2. order) :-0.3784174E+00 (-0.7708359E-02)
number of electron 674.0000008 magnetization 1.9228221
augmentation part 200.2342313 magnetization 1.9598752
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.367722 electrons x Angstroem
Tr[quadrupol] -14447.112207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003956 eV
added-field ion interaction -31.613015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26033E+00 rms(broyden)= 0.26028E+00
rms(prec ) = 0.27627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
18.1899 3.0323 3.0323 2.1364 2.1364 1.7885 1.2033 1.2033 0.9321 0.9321
0.7405 0.7405 0.5902 0.5902 0.6395 0.6395 0.5817 0.4943 0.3698 0.3698
0.1260 0.3134 0.3134 0.2968 0.2903 0.2585 0.2439 0.2439 0.1957 0.1911
0.1817 0.1739 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.03532159
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404822.30949821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17252424
PAW double counting = 65544.55797435 -63923.65514817
entropy T*S EENTRO = 0.00291402
eigenvalues EBANDS = -2329.27671240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.70192109 eV
energy without entropy = -402.70483512 energy(sigma->0) = -402.70289244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12344
total energy-change (2. order) :-0.4926986E+00 (-0.3341078E-02)
number of electron 674.0000008 magnetization 1.6840192
augmentation part 200.2352917 magnetization 1.6181535
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.457006 electrons x Angstroem
Tr[quadrupol] -14447.651641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006110 eV
added-field ion interaction -37.925264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18443E+00 rms(broyden)= 0.18441E+00
rms(prec ) = 0.19754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
20.3073 3.0068 3.0068 2.0700 2.0700 1.9433 1.3153 1.3153 0.9413 0.9413
0.7615 0.7615 0.5902 0.5902 0.6355 0.6355 0.6462 0.5116 0.5116 0.3719
0.3719 0.1260 0.3115 0.3115 0.2989 0.2902 0.2590 0.2443 0.2443 0.1957
0.1911 0.1816 0.1738 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.72091831
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404824.88967948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62015996
PAW double counting = 65586.69108446 -63966.20440625
entropy T*S EENTRO = 0.00209739
eigenvalues EBANDS = -2319.90549755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.19461967 eV
energy without entropy = -403.19671706 energy(sigma->0) = -403.19531880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11269
total energy-change (2. order) :-0.1678836E+00 (-0.1515489E-02)
number of electron 674.0000008 magnetization 1.2874577
augmentation part 200.2478912 magnetization 1.2525573
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.466130 electrons x Angstroem
Tr[quadrupol] -14447.895977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006357 eV
added-field ion interaction -37.291632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19181E+00 rms(broyden)= 0.19180E+00
rms(prec ) = 0.21458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
21.9836 2.9137 2.9137 2.1706 2.1706 1.9118 1.3924 1.3924 0.9865 0.9865
0.7398 0.7398 0.5904 0.5904 0.6961 0.6961 0.6581 0.5673 0.5673 0.1260
0.3697 0.3697 0.3272 0.3144 0.3144 0.2824 0.2824 0.2565 0.2436 0.2436
0.1957 0.1911 0.1816 0.1738 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.35430393
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404818.55800131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.38326774
PAW double counting = 65576.32680860 -63955.83598675
entropy T*S EENTRO = 0.00239802
eigenvalues EBANDS = -2326.80599702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.36250330 eV
energy without entropy = -403.36490133 energy(sigma->0) = -403.36330265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11301
total energy-change (2. order) :-0.2458521E-01 (-0.1519986E-02)
number of electron 674.0000008 magnetization 1.6486549
augmentation part 200.2898577 magnetization 1.6681939
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.435979 electrons x Angstroem
Tr[quadrupol] -14447.730485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005561 eV
added-field ion interaction -33.578658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16047E+00 rms(broyden)= 0.16046E+00
rms(prec ) = 0.18689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
22.1153 2.9349 2.9349 2.3327 2.3327 1.7666 1.3871 1.3871 1.0175 1.0175
0.8022 0.8022 0.7245 0.7245 0.5904 0.5904 0.6341 0.6341 0.5373 0.4242
0.3712 0.3712 0.1260 0.3206 0.3206 0.2934 0.2934 0.2578 0.2555 0.2434
0.2434 0.1957 0.1911 0.1816 0.1738 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.06807341
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404798.36143071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16902446
PAW double counting = 65574.20218530 -63953.88224616
entropy T*S EENTRO = 0.00187607
eigenvalues EBANDS = -2350.35527437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.38708851 eV
energy without entropy = -403.38896458 energy(sigma->0) = -403.38771387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.2634339E-01 (-0.8848289E-03)
number of electron 674.0000008 magnetization 1.9566380
augmentation part 200.3115766 magnetization 1.8714624
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.390162 electrons x Angstroem
Tr[quadrupol] -14447.156668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004453 eV
added-field ion interaction -28.885767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13043E+00 rms(broyden)= 0.13042E+00
rms(prec ) = 0.15223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
22.0299 2.9491 2.9491 2.3719 2.3719 1.8655 1.3421 1.3421 1.0259 1.0259
0.8593 0.8593 0.7280 0.7280 0.5903 0.5903 0.6352 0.6352 0.5274 0.4252
0.3738 0.3738 0.1260 0.3271 0.3271 0.2961 0.2961 0.2699 0.2591 0.2441
0.2441 0.1957 0.1911 0.2108 0.1815 0.1738 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.76207257
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404778.94026489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01233687
PAW double counting = 65582.73015444 -63962.52949428
entropy T*S EENTRO = 0.00070263
eigenvalues EBANDS = -2374.21964273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.41343191 eV
energy without entropy = -403.41413454 energy(sigma->0) = -403.41366612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.6042603E-01 (-0.4791761E-03)
number of electron 674.0000008 magnetization 2.2145209
augmentation part 200.3233244 magnetization 2.0486732
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.343176 electrons x Angstroem
Tr[quadrupol] -14446.520383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003445 eV
added-field ion interaction -25.407201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11883E+00 rms(broyden)= 0.11882E+00
rms(prec ) = 0.14018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
21.9644 2.9471 2.9471 2.4193 2.4193 1.9962 1.2974 1.2974 1.0353 1.0353
0.9216 0.9216 0.7337 0.7337 0.5903 0.5903 0.6198 0.6198 0.5466 0.4375
0.4375 0.3743 0.3743 0.1260 0.3139 0.3139 0.3080 0.2868 0.2666 0.2537
0.2430 0.2430 0.1957 0.1911 0.1738 0.1679 0.1820 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.24164644
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404762.74551719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86904928
PAW double counting = 65582.29084178 -63962.10425566
entropy T*S EENTRO = 0.00078033
eigenvalues EBANDS = -2393.79710641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.47385794 eV
energy without entropy = -403.47463827 energy(sigma->0) = -403.47411805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.1353015E+00 (-0.5633897E-03)
number of electron 674.0000008 magnetization 2.2184565
augmentation part 200.3369300 magnetization 1.9815926
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.281086 electrons x Angstroem
Tr[quadrupol] -14445.641150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002311 eV
added-field ion interaction -19.971640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10501E+00 rms(broyden)= 0.10501E+00
rms(prec ) = 0.12257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
21.9856 2.9037 2.9037 2.5797 2.5797 2.0944 1.3487 1.3487 1.1385 1.1385
0.9521 0.9521 0.7321 0.7321 0.5903 0.5903 0.6404 0.6404 0.5718 0.5413
0.5413 0.4199 0.3719 0.3719 0.1260 0.3152 0.3152 0.2920 0.2920 0.2589
0.2532 0.2436 0.2436 0.1957 0.1911 0.1816 0.1738 0.1682 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.67834145
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404739.73191238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62841728
PAW double counting = 65577.76573064 -63957.57131859
entropy T*S EENTRO = 0.00084023
eigenvalues EBANDS = -2422.14996155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.60915944 eV
energy without entropy = -403.60999967 energy(sigma->0) = -403.60943952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12145
total energy-change (2. order) :-0.1882046E+00 (-0.1051525E-02)
number of electron 674.0000008 magnetization 2.0078195
augmentation part 200.3657560 magnetization 1.7486742
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.180776 electrons x Angstroem
Tr[quadrupol] -14444.119648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000956 eV
added-field ion interaction -12.305094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80220E-01 rms(broyden)= 0.80214E-01
rms(prec ) = 0.85747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
22.1025 2.8552 2.8552 2.9247 2.9247 1.6617 1.6617 1.5757 1.2502 1.2502
0.9635 0.9635 0.7282 0.7282 0.5903 0.5903 0.7266 0.7266 0.6603 0.6603
0.5023 0.5023 0.3731 0.3731 0.1260 0.3199 0.3199 0.2945 0.2945 0.2888
0.2586 0.2486 0.2432 0.2432 0.1957 0.1911 0.1816 0.1738 0.1682 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.34624259
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404701.04474058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.25835136
PAW double counting = 65573.08120620 -63952.94653684
entropy T*S EENTRO = 0.00064198
eigenvalues EBANDS = -2468.26323227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.79736408 eV
energy without entropy = -403.79800606 energy(sigma->0) = -403.79757808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12671
total energy-change (2. order) :-0.6137648E-01 (-0.1354050E-02)
number of electron 674.0000008 magnetization 1.6712459
augmentation part 200.3991091 magnetization 1.4263327
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.067435 electrons x Angstroem
Tr[quadrupol] -14442.305338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -4.388984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71689E-01 rms(broyden)= 0.71680E-01
rms(prec ) = 0.74013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
22.2282 3.1449 3.1449 2.8390 2.8390 2.0520 2.0520 1.2610 1.2610 1.1053
0.9610 0.9610 0.7298 0.7298 0.8308 0.8308 0.5903 0.5903 0.6562 0.6562
0.5105 0.5105 0.3771 0.3771 0.1260 0.3731 0.3297 0.3098 0.3098 0.2847
0.2847 0.2574 0.2456 0.2456 0.2431 0.1957 0.1911 0.1816 0.1738 0.1681
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26317593
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404656.16875220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99188658
PAW double counting = 65577.37787992 -63957.40196022
entropy T*S EENTRO = -0.00028327
eigenvalues EBANDS = -2520.69139080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.85874057 eV
energy without entropy = -403.85845729 energy(sigma->0) = -403.85864614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.1605896E-01 (-0.5231482E-03)
number of electron 674.0000008 magnetization 1.0897883
augmentation part 200.4091799 magnetization 0.8947564
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.003956 electrons x Angstroem
Tr[quadrupol] -14441.225199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.233871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60319E-01 rms(broyden)= 0.60317E-01
rms(prec ) = 0.62885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
22.4464 3.5398 3.5398 2.8447 2.8447 2.0659 2.0659 1.3471 1.3471 1.0810
1.0810 0.9630 0.9630 0.7331 0.7331 0.7686 0.7686 0.5903 0.5903 0.6637
0.6637 0.4943 0.4943 0.3759 0.3759 0.1260 0.3699 0.3145 0.3145 0.2934
0.2934 0.2726 0.2577 0.2452 0.2452 0.2420 0.1957 0.1911 0.1816 0.1738
0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.41842102
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404631.31326047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87283743
PAW double counting = 65581.52685972 -63961.61928720
entropy T*S EENTRO = -0.00081008
eigenvalues EBANDS = -2549.53026343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.87479953 eV
energy without entropy = -403.87398945 energy(sigma->0) = -403.87452950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11143
total energy-change (2. order) :-0.4892366E-01 (-0.4107869E-03)
number of electron 674.0000008 magnetization 0.4186740
augmentation part 200.4089939 magnetization 0.3307828
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.050421 electrons x Angstroem
Tr[quadrupol] -14440.249793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 1.927683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45958E-01 rms(broyden)= 0.45956E-01
rms(prec ) = 0.49376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
22.7784 3.8137 3.8137 2.8651 2.8651 2.0253 2.0253 1.3386 1.3386 1.2919
1.2919 0.9614 0.9614 0.7329 0.7329 0.8051 0.8051 0.5903 0.5903 0.6652
0.6652 0.5199 0.4721 0.4721 0.3748 0.3748 0.1260 0.3175 0.3175 0.3187
0.2969 0.2945 0.2689 0.2569 0.2449 0.2449 0.2421 0.1957 0.1911 0.1816
0.1738 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.57990070
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404611.21460422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75803701
PAW double counting = 65585.90045460 -63965.97989933
entropy T*S EENTRO = -0.00138593
eigenvalues EBANDS = -2571.73692950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.92372319 eV
energy without entropy = -403.92233726 energy(sigma->0) = -403.92326121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11401
total energy-change (2. order) :-0.8292999E-01 (-0.4280599E-03)
number of electron 674.0000008 magnetization 0.0354238
augmentation part 200.4073225 magnetization 0.0722408
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.079233 electrons x Angstroem
Tr[quadrupol] -14439.433115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction 2.320018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43400E-01 rms(broyden)= 0.43396E-01
rms(prec ) = 0.51380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
23.0495 5.2791 2.8696 2.8696 2.9775 2.1982 2.0475 2.0475 1.3381 1.3381
1.2921 0.9661 0.9661 0.8897 0.8897 0.7331 0.7331 0.5903 0.5903 0.6551
0.6551 0.6554 0.5017 0.5017 0.3745 0.3745 0.1260 0.3615 0.3179 0.3179
0.2971 0.2971 0.2833 0.2663 0.2563 0.2448 0.2448 0.2420 0.1957 0.1911
0.1816 0.1738 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.97212711
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404594.65168278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63103443
PAW double counting = 65588.99553070 -63969.02980805
entropy T*S EENTRO = -0.00151194
eigenvalues EBANDS = -2588.69304614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.00665318 eV
energy without entropy = -404.00514124 energy(sigma->0) = -404.00614920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12089
total energy-change (2. order) :-0.1304610E+00 (-0.7961918E-03)
number of electron 674.0000008 magnetization 0.0738719
augmentation part 200.4035510 magnetization 0.1543937
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.089851 electrons x Angstroem
Tr[quadrupol] -14438.640839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction 2.362818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49107E-01 rms(broyden)= 0.49101E-01
rms(prec ) = 0.61055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
23.0726 4.8253 2.6929 2.6929 2.3705 2.1909 2.1909 1.3575 1.3575 1.0946
1.0946 0.7255 0.7255 0.8215 0.8215 0.6451 0.6451 0.5861 0.4924 0.4924
0.0972 0.4172 0.4172 0.4034 0.3398 0.3158 0.3158 0.1684 0.1666 0.1772
0.1868 0.1917 0.1960 0.2955 0.2787 0.2589 0.2589 0.2427 0.2437 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01487421
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404580.04598088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48233793
PAW double counting = 65592.21359494 -63972.15787861
entropy T*S EENTRO = -0.00106329
eigenvalues EBANDS = -2603.41370194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.13711415 eV
energy without entropy = -404.13605086 energy(sigma->0) = -404.13675972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11949
total energy-change (2. order) :-0.3938001E-01 (-0.5808514E-03)
number of electron 674.0000008 magnetization 0.5218777
augmentation part 200.3921054 magnetization 0.5775705
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.026303 electrons x Angstroem
Tr[quadrupol] -14439.272041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.691707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28857E-01 rms(broyden)= 0.28845E-01
rms(prec ) = 0.34308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
22.4887 6.4747 2.6263 2.6263 2.5606 2.3192 2.3192 1.3881 1.3881 1.0840
1.0840 0.9018 0.9018 0.7397 0.7397 0.7646 0.6383 0.6383 0.5294 0.4661
0.4661 0.0984 0.4195 0.4195 0.3807 0.3198 0.3198 0.3239 0.1684 0.1666
0.1769 0.1878 0.1918 0.1960 0.2932 0.2696 0.2586 0.2427 0.2427 0.2502
0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34397978
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404595.09003549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52680371
PAW double counting = 65597.14471805 -63977.05987528
entropy T*S EENTRO = -0.00065803
eigenvalues EBANDS = -2586.81213039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.17649416 eV
energy without entropy = -404.17583612 energy(sigma->0) = -404.17627481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12095
total energy-change (2. order) :-0.5872197E-01 (-0.6991965E-03)
number of electron 674.0000008 magnetization 0.4030232
augmentation part 200.3873741 magnetization 0.3377881
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.043086 electrons x Angstroem
Tr[quadrupol] -14438.766806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.390137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23495E-01 rms(broyden)= 0.23493E-01
rms(prec ) = 0.24419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
22.7311 7.0876 2.6417 2.6417 2.6196 2.2664 2.2664 1.3423 1.3423 1.1558
1.1558 0.7335 0.7335 0.8981 0.8981 0.8811 0.6350 0.6350 0.5247 0.5247
0.4302 0.4302 0.4766 0.4284 0.0983 0.3701 0.3273 0.3273 0.2973 0.2973
0.1684 0.1666 0.1769 0.1878 0.1918 0.1960 0.2692 0.2592 0.2509 0.2470
0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04237474
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404588.14368819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48532086
PAW double counting = 65602.06434086 -63981.93558412
entropy T*S EENTRO = -0.00066399
eigenvalues EBANDS = -2594.51801977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.23521613 eV
energy without entropy = -404.23455214 energy(sigma->0) = -404.23499480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10828
total energy-change (2. order) :-0.3027853E-01 (-0.1228068E-03)
number of electron 674.0000008 magnetization 0.1057959
augmentation part 200.3914467 magnetization 0.0594009
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.049715 electrons x Angstroem
Tr[quadrupol] -14438.595734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 1.752368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18670E-01 rms(broyden)= 0.18668E-01
rms(prec ) = 0.19697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4279
22.9291 7.6595 2.6459 2.6459 2.6747 2.1912 2.1912 1.4270 1.4270 1.2627
0.9670 0.9670 0.9932 0.7384 0.7384 0.8171 0.8171 0.6300 0.6300 0.5789
0.4497 0.4497 0.0986 0.4650 0.4077 0.4077 0.3618 0.3177 0.3177 0.1684
0.1666 0.1770 0.1880 0.1918 0.1961 0.3036 0.2925 0.2686 0.2585 0.2423
0.2423 0.2519 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40458833
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404585.00797533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45470481
PAW double counting = 65600.78794686 -63980.66192179
entropy T*S EENTRO = -0.00067628
eigenvalues EBANDS = -2598.01286475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.26549466 eV
energy without entropy = -404.26481838 energy(sigma->0) = -404.26526924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.1703252E-01 (-0.7754093E-04)
number of electron 674.0000008 magnetization 0.0963892
augmentation part 200.3958481 magnetization 0.1090023
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.046123 electrons x Angstroem
Tr[quadrupol] -14438.530223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 1.625754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11130E-01 rms(broyden)= 0.11129E-01
rms(prec ) = 0.11556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4477
22.5695 8.8310 2.6799 2.6799 2.7529 2.2770 2.2770 1.5574 1.4201 1.4201
1.0643 1.0643 1.1264 0.7423 0.7423 0.8035 0.8035 0.7029 0.6271 0.6271
0.5657 0.4551 0.4551 0.0998 0.4038 0.4038 0.3822 0.3401 0.3177 0.3177
0.1684 0.1666 0.1771 0.1882 0.1918 0.1962 0.2962 0.2934 0.2682 0.2584
0.2421 0.2421 0.2518 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27798404
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404583.32108052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.43293253
PAW double counting = 65597.64697989 -63977.53012804
entropy T*S EENTRO = -0.00076157
eigenvalues EBANDS = -2599.55915701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.28252718 eV
energy without entropy = -404.28176561 energy(sigma->0) = -404.28227333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11847
total energy-change (2. order) :-0.4691628E-01 (-0.1866922E-03)
number of electron 674.0000008 magnetization 0.0913861
augmentation part 200.3951701 magnetization 0.0925076
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.033172 electrons x Angstroem
Tr[quadrupol] -14438.544897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.268219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90450E-02 rms(broyden)= 0.90444E-02
rms(prec ) = 0.95195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
19.1195 7.9807 2.4167 2.4167 2.3786 2.3786 1.5034 1.5034 1.3587 1.3587
0.7545 0.7545 0.8738 0.8738 0.8035 0.6840 0.6494 0.6494 0.5130 0.5130
0.0873 0.4794 0.3742 0.3742 0.3537 0.3333 0.1661 0.1681 0.1777 0.1841
0.1915 0.1941 0.3089 0.2860 0.2904 0.2691 0.2481 0.2481 0.2447 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92047955
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404584.19975492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40054064
PAW double counting = 65596.38462357 -63976.25571462
entropy T*S EENTRO = -0.00076580
eigenvalues EBANDS = -2598.34955537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.32944346 eV
energy without entropy = -404.32867767 energy(sigma->0) = -404.32918820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.3197911E-01 (-0.4731734E-04)
number of electron 674.0000008 magnetization 0.0094456
augmentation part 200.3932078 magnetization 0.0060378
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.023790 electrons x Angstroem
Tr[quadrupol] -14438.608819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.909536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71972E-02 rms(broyden)= 0.71953E-02
rms(prec ) = 0.83452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
19.1385 9.2939 2.4078 2.4078 2.6960 2.3592 1.8833 1.4377 1.4377 1.4001
0.7728 0.7728 0.8631 0.8631 0.8249 0.8249 0.6363 0.6363 0.5739 0.5282
0.5282 0.0836 0.3986 0.3632 0.3632 0.3472 0.3263 0.1660 0.1681 0.1779
0.1842 0.1915 0.1941 0.3051 0.2839 0.2889 0.2690 0.2482 0.2482 0.2448
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56181200
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404585.84911021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37528322
PAW double counting = 65596.87002398 -63976.74841151
entropy T*S EENTRO = -0.00077194
eigenvalues EBANDS = -2596.34095158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.36142257 eV
energy without entropy = -404.36065062 energy(sigma->0) = -404.36116525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11578
total energy-change (2. order) :-0.6257026E-01 (-0.6494658E-04)
number of electron 674.0000008 magnetization -0.0283241
augmentation part 200.3928606 magnetization -0.0200652
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.012283 electrons x Angstroem
Tr[quadrupol] -14438.627258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.506251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77683E-02 rms(broyden)= 0.77676E-02
rms(prec ) = 0.10273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
19.1790 10.3078 2.9642 2.4045 2.4045 2.3040 2.1046 1.4353 1.4353 1.4001
0.9198 0.9198 0.9743 0.7722 0.7722 0.8463 0.6541 0.6541 0.5877 0.5877
0.5231 0.0794 0.4633 0.3944 0.3609 0.3609 0.3339 0.1660 0.1681 0.1777
0.1832 0.1915 0.1944 0.3114 0.3044 0.2881 0.2739 0.2685 0.2482 0.2482
0.2448 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15853867
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404586.49825276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31885934
PAW double counting = 65595.76784254 -63975.64989573
entropy T*S EENTRO = -0.00076093
eigenvalues EBANDS = -2595.29102744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.42399283 eV
energy without entropy = -404.42323190 energy(sigma->0) = -404.42373918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9909
total energy-change (2. order) :-0.2715223E-01 (-0.2289667E-04)
number of electron 674.0000008 magnetization -0.0094242
augmentation part 200.3938185 magnetization 0.0027011
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.006910 electrons x Angstroem
Tr[quadrupol] -14438.644964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.284801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53046E-02 rms(broyden)= 0.53044E-02
rms(prec ) = 0.68205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
19.0557 10.8436 3.1884 2.4170 2.4170 2.2826 2.2450 1.4990 1.4990 1.4357
1.0968 0.9310 0.9310 0.7702 0.7702 0.8013 0.6680 0.6680 0.6305 0.5931
0.5931 0.0794 0.4753 0.4205 0.3940 0.3564 0.3564 0.1660 0.1682 0.1779
0.1829 0.1914 0.1944 0.3319 0.3081 0.3032 0.2879 0.2725 0.2680 0.2485
0.2485 0.2446 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93709243
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404586.98390890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29427927
PAW double counting = 65595.15681239 -63975.04304438
entropy T*S EENTRO = -0.00077066
eigenvalues EBANDS = -2594.58230869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.45114505 eV
energy without entropy = -404.45037439 energy(sigma->0) = -404.45088817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8854
total energy-change (2. order) :-0.6722269E-02 (-0.7511151E-05)
number of electron 674.0000008 magnetization 0.0050120
augmentation part 200.3940977 magnetization 0.0111040
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.004226 electrons x Angstroem
Tr[quadrupol] -14438.662117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.174197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25800E-02 rms(broyden)= 0.25794E-02
rms(prec ) = 0.29849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
19.0562 11.0079 3.4416 2.3948 2.3948 2.3605 2.2715 1.5598 1.5598 1.4695
1.1031 0.9304 0.9304 0.7738 0.7738 0.8504 0.7865 0.6479 0.6479 0.6027
0.6027 0.0772 0.4855 0.4652 0.3969 0.1660 0.1682 0.1777 0.1825 0.1914
0.1944 0.3573 0.3573 0.3330 0.3330 0.3075 0.2995 0.2877 0.2724 0.2680
0.2486 0.2486 0.2445 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82648855
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404587.43041994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28879822
PAW double counting = 65594.89754716 -63974.78477199
entropy T*S EENTRO = -0.00074514
eigenvalues EBANDS = -2594.02546766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.45786732 eV
energy without entropy = -404.45712218 energy(sigma->0) = -404.45761894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7603
total energy-change (2. order) :-0.2622262E-02 (-0.2783685E-05)
number of electron 674.0000008 magnetization -0.0112014
augmentation part 200.3934694 magnetization -0.0092252
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.001056 electrons x Angstroem
Tr[quadrupol] -14438.683006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.043503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24337E-02 rms(broyden)= 0.24328E-02
rms(prec ) = 0.32280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
11.5424 11.5424 3.4136 2.3821 2.3821 2.3929 2.0087 1.3989 1.3989 1.3013
0.9634 0.9634 0.7004 0.7004 0.7793 0.7793 0.5794 0.5794 0.5591 0.5084
0.0878 0.4014 0.3914 0.3510 0.3510 0.1659 0.1681 0.1961 0.1869 0.1781
0.3402 0.3214 0.3078 0.2919 0.2736 0.2659 0.2522 0.2522 0.2430 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69579594
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404588.01197259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28716633
PAW double counting = 65594.52634933 -63974.41331437
entropy T*S EENTRO = -0.00074326
eigenvalues EBANDS = -2593.31447446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46048958 eV
energy without entropy = -404.45974632 energy(sigma->0) = -404.46024183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6955
total energy-change (2. order) :-0.1422051E-02 (-0.1524950E-05)
number of electron 674.0000008 magnetization -0.0150185
augmentation part 200.3934595 magnetization -0.0101541
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.000865 electrons x Angstroem
Tr[quadrupol] -14438.702414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.035637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20522E-02 rms(broyden)= 0.20515E-02
rms(prec ) = 0.26728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
11.6429 11.6429 3.8567 2.3801 2.3801 2.3926 1.8766 1.6120 1.3695 1.2435
1.2435 1.0517 0.7012 0.7012 0.7832 0.7832 0.5830 0.5830 0.5667 0.5667
0.0881 0.4001 0.3789 0.3789 0.3784 0.1657 0.1681 0.1960 0.1859 0.1782
0.3463 0.3232 0.3082 0.3082 0.2800 0.2431 0.2458 0.2513 0.2659 0.2550
0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61665570
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404588.43552660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28598066
PAW double counting = 65594.13568788 -63974.02352829
entropy T*S EENTRO = -0.00074708
eigenvalues EBANDS = -2592.81113738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46191164 eV
energy without entropy = -404.46116455 energy(sigma->0) = -404.46166261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6764
total energy-change (2. order) :-0.8846006E-03 (-0.1249555E-05)
number of electron 674.0000008 magnetization -0.0128399
augmentation part 200.3932423 magnetization -0.0075571
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.004185 electrons x Angstroem
Tr[quadrupol] -14438.722358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.322360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21457E-02 rms(broyden)= 0.21451E-02
rms(prec ) = 0.29133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
11.7460 11.7460 4.1883 2.3815 2.3815 2.4426 1.8669 1.8669 1.3364 1.3364
1.3525 1.0163 0.7088 0.7088 0.7929 0.7929 0.6149 0.6149 0.5713 0.5713
0.0891 0.4460 0.4045 0.3887 0.1679 0.1660 0.1780 0.1857 0.1959 0.3452
0.3452 0.3285 0.3285 0.3126 0.2961 0.2817 0.2668 0.2549 0.2523 0.2435
0.2435 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32993177
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404589.02669985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28669672
PAW double counting = 65594.03878721 -63973.92766782
entropy T*S EENTRO = -0.00075819
eigenvalues EBANDS = -2591.93378956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46279624 eV
energy without entropy = -404.46203804 energy(sigma->0) = -404.46254351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5542
total energy-change (2. order) :-0.3796337E-03 (-0.6007284E-06)
number of electron 674.0000008 magnetization -0.0049772
augmentation part 200.3931215 magnetization -0.0005062
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.006704 electrons x Angstroem
Tr[quadrupol] -14438.736579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.616336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17810E-02 rms(broyden)= 0.17805E-02
rms(prec ) = 0.24232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
11.7830 11.7830 4.4201 2.3932 2.3932 2.4414 1.8827 1.8827 1.4037 1.4037
1.3454 1.0195 0.7063 0.7063 0.7598 0.7598 0.7440 0.6386 0.6037 0.6037
0.5342 0.0900 0.4013 0.3847 0.3537 0.3537 0.1658 0.1681 0.1780 0.1856
0.1956 0.3451 0.3315 0.3150 0.3046 0.2844 0.2699 0.2589 0.2391 0.2531
0.2502 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03595526
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404589.48712589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28757461
PAW double counting = 65593.98286478 -63973.87201185
entropy T*S EENTRO = -0.00075199
eigenvalues EBANDS = -2591.18038427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46317587 eV
energy without entropy = -404.46242388 energy(sigma->0) = -404.46292521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6263
total energy-change (2. order) :-0.7547375E-04 (-0.4766674E-06)
number of electron 674.0000008 magnetization -0.0057307
augmentation part 200.3933818 magnetization -0.0031650
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.005868 electrons x Angstroem
Tr[quadrupol] -14438.767429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.224333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10617E-02 rms(broyden)= 0.10605E-02
rms(prec ) = 0.13927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
11.9420 11.9420 4.4655 2.4087 2.4087 2.3983 2.1775 1.7947 1.4048 1.4048
1.3478 1.0242 0.8116 0.8116 0.6989 0.6989 0.8070 0.6196 0.6196 0.5704
0.5704 0.0594 0.4749 0.4009 0.3701 0.3324 0.3324 0.1658 0.1681 0.1945
0.1767 0.1798 0.2077 0.3299 0.3161 0.3089 0.2955 0.2835 0.2698 0.2569
0.2531 0.2447 0.2447 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42795852
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404589.76289762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28825202
PAW double counting = 65593.97501130 -63973.86420223
entropy T*S EENTRO = -0.00074722
eigenvalues EBANDS = -2591.29732960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46325134 eV
energy without entropy = -404.46250413 energy(sigma->0) = -404.46300227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4187
total energy-change (2. order) :-0.9849724E-04 (-0.1386328E-06)
number of electron 674.0000008 magnetization -0.0051229
augmentation part 200.3933660 magnetization -0.0024965
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.006117 electrons x Angstroem
Tr[quadrupol] -14438.781658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.087853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99309E-03 rms(broyden)= 0.99230E-03
rms(prec ) = 0.13489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
10.5425 6.9460 4.3608 2.1059 2.1059 2.3144 2.0569 1.5506 1.5506 1.2566
1.1576 1.0235 0.7081 0.7081 0.7864 0.6562 0.6169 0.6169 0.0644 0.5350
0.5350 0.4354 0.4103 0.1657 0.1681 0.1762 0.1832 0.3553 0.3553 0.2063
0.3241 0.3241 0.3093 0.2970 0.2831 0.2642 0.2587 0.2446 0.2446 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56443879
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404589.88598025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28824541
PAW double counting = 65593.91661900 -63973.80541230
entropy T*S EENTRO = -0.00074564
eigenvalues EBANDS = -2591.31121832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46334984 eV
energy without entropy = -404.46260420 energy(sigma->0) = -404.46310129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3970
total energy-change (2. order) :-0.4824165E-04 (-0.1021884E-06)
number of electron 674.0000008 magnetization -0.0025576
augmentation part 200.3932426 magnetization -0.0001956
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.007144 electrons x Angstroem
Tr[quadrupol] -14438.794371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.017347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55593E-03 rms(broyden)= 0.55440E-03
rms(prec ) = 0.58866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
10.5441 7.2618 4.5377 2.0930 2.0930 2.3295 2.2031 1.6001 1.6001 1.4450
1.0982 1.0723 0.7148 0.7148 0.8120 0.6726 0.6726 0.6274 0.6274 0.0640
0.5023 0.5023 0.4405 0.4037 0.3772 0.1660 0.1680 0.1759 0.1829 0.2007
0.3336 0.3041 0.3041 0.3109 0.2949 0.2828 0.2642 0.2549 0.2451 0.2451
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63494441
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404590.03302956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28837878
PAW double counting = 65593.90854866 -63973.79724723
entropy T*S EENTRO = -0.00074181
eigenvalues EBANDS = -2591.23495482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46339808 eV
energy without entropy = -404.46265628 energy(sigma->0) = -404.46315081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4992
total energy-change (2. order) :-0.8757274E-04 (-0.1903028E-06)
number of electron 674.0000008 magnetization -0.0013658
augmentation part 200.3931742 magnetization 0.0001671
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.008483 electrons x Angstroem
Tr[quadrupol] -14438.807434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.004713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79035E-03 rms(broyden)= 0.78930E-03
rms(prec ) = 0.10663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
10.5837 7.2474 4.5758 2.0913 2.0913 2.4872 2.2975 1.6653 1.6653 1.4994
1.0992 1.0992 0.8722 0.7103 0.7103 0.7108 0.7108 0.6354 0.6354 0.5212
0.5212 0.0650 0.4405 0.4076 0.3804 0.1680 0.1759 0.1828 0.1660 0.2008
0.3340 0.3290 0.2927 0.2927 0.3109 0.2940 0.2807 0.2621 0.2621 0.2451
0.2451 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65700308
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404590.21718539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28849493
PAW double counting = 65593.91252538 -63973.80132487
entropy T*S EENTRO = -0.00074258
eigenvalues EBANDS = -2591.07295968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46348566 eV
energy without entropy = -404.46274307 energy(sigma->0) = -404.46323813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3873
total energy-change (2. order) :-0.1034623E-03 (-0.1082481E-06)
number of electron 674.0000008 magnetization -0.0005151
augmentation part 200.3931859 magnetization 0.0005491
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.009486 electrons x Angstroem
Tr[quadrupol] -14438.815448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.005270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89543E-03 rms(broyden)= 0.89461E-03
rms(prec ) = 0.12637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
10.6363 7.2108 4.6726 2.7418 2.1066 2.1066 2.2372 1.6921 1.6921 1.5765
1.1289 1.1289 0.7128 0.7128 0.8758 0.8609 0.6218 0.6218 0.6135 0.6135
0.5394 0.0644 0.4612 0.4131 0.4007 0.1659 0.1681 0.1759 0.1827 0.3203
0.3203 0.3374 0.3374 0.1990 0.2171 0.3109 0.2944 0.2821 0.2624 0.2624
0.2452 0.2452 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65755980
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404590.32567537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28841065
PAW double counting = 65593.92392722 -63973.81287213
entropy T*S EENTRO = -0.00074227
eigenvalues EBANDS = -2590.96490051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46358912 eV
energy without entropy = -404.46284685 energy(sigma->0) = -404.46334169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3619
total energy-change (2. order) :-0.1040200E-03 (-0.9856993E-07)
number of electron 674.0000008 magnetization -0.0018847
augmentation part 200.3932245 magnetization -0.0011749
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.010162 electrons x Angstroem
Tr[quadrupol] -14438.819087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.024676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69329E-03 rms(broyden)= 0.69229E-03
rms(prec ) = 0.98728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
10.7265 6.7948 5.3502 3.3503 2.0760 2.0760 2.2747 1.9035 1.6373 1.6373
1.1812 1.1812 0.9772 0.7137 0.7137 0.8727 0.6680 0.6680 0.6061 0.6061
0.5782 0.0640 0.4859 0.4859 0.4020 0.4020 0.1659 0.1677 0.1755 0.1762
0.1832 0.1990 0.3565 0.3385 0.3135 0.3135 0.3097 0.2945 0.2815 0.2671
0.2515 0.2447 0.2447 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62761379
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404590.39191416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28829350
PAW double counting = 65593.92270991 -63973.81166967
entropy T*S EENTRO = -0.00074304
eigenvalues EBANDS = -2590.86868695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46369314 eV
energy without entropy = -404.46295009 energy(sigma->0) = -404.46344546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3418
total energy-change (2. order) :-0.1174516E-03 (-0.9911654E-07)
number of electron 674.0000008 magnetization 0.0003674
augmentation part 200.3932745 magnetization 0.0012502
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.010725 electrons x Angstroem
Tr[quadrupol] -14438.820809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.058040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44319E-03 rms(broyden)= 0.44167E-03
rms(prec ) = 0.59847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
10.7349 7.6774 5.1044 3.4359 2.1918 2.0182 1.5719 1.5719 1.1349 1.1349
1.0831 0.8107 0.8107 0.8935 0.7025 0.7025 0.6367 0.6367 0.5598 0.0652
0.4188 0.4059 0.4059 0.1658 0.1677 0.1748 0.1836 0.2009 0.3491 0.3358
0.3358 0.3187 0.3093 0.2983 0.2803 0.2752 0.2559 0.2441 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59424892
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404590.42499070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28813137
PAW double counting = 65593.91852193 -63973.80750205
entropy T*S EENTRO = -0.00074334
eigenvalues EBANDS = -2590.80218021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46381059 eV
energy without entropy = -404.46306725 energy(sigma->0) = -404.46356281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3355
total energy-change (2. order) :-0.7444403E-04 (-0.7692884E-07)
number of electron 674.0000008 magnetization -0.0006563
augmentation part 200.3932180 magnetization -0.0004133
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.011085 electrons x Angstroem
Tr[quadrupol] -14438.819571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.093061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22737E-03 rms(broyden)= 0.22439E-03
rms(prec ) = 0.30631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
10.6104 8.5719 5.8512 3.8422 2.3424 2.0045 1.5648 1.5648 1.1790 1.1790
1.0344 1.0344 0.7968 0.7968 0.7067 0.7067 0.6645 0.6645 0.5915 0.5490
0.0576 0.4114 0.4114 0.4025 0.1658 0.1677 0.1740 0.1836 0.3691 0.2017
0.3269 0.3269 0.3092 0.3054 0.2908 0.2749 0.2826 0.2569 0.2436 0.2477
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55922814
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404590.43846535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28819807
PAW double counting = 65593.95015507 -63973.83895657
entropy T*S EENTRO = -0.00074495
eigenvalues EBANDS = -2590.75400293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46388503 eV
energy without entropy = -404.46314009 energy(sigma->0) = -404.46363672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.7827830E-04 (-0.1091989E-06)
number of electron 674.0000008 magnetization 0.0003573
augmentation part 200.3932366 magnetization 0.0006865
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.011483 electrons x Angstroem
Tr[quadrupol] -14438.818854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.130660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14119E-03 rms(broyden)= 0.13646E-03
rms(prec ) = 0.14671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
10.5846 8.6535 6.1965 3.9170 2.4485 1.9224 1.6959 1.6959 1.2883 1.2004
1.0723 1.0723 0.7862 0.7862 0.6904 0.6904 0.7071 0.7071 0.6286 0.5429
0.0560 0.4239 0.4239 0.4056 0.1676 0.1659 0.1740 0.1831 0.2017 0.3691
0.3487 0.2439 0.2477 0.2484 0.2594 0.3267 0.3183 0.2737 0.3039 0.3039
0.2826 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52162881
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404590.43889026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28808948
PAW double counting = 65593.91289302 -63973.80151370
entropy T*S EENTRO = -0.00074451
eigenvalues EBANDS = -2590.71612963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46396331 eV
energy without entropy = -404.46321880 energy(sigma->0) = -404.46371514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.3341862E-04 (-0.5491705E-07)
number of electron 674.0000008 magnetization -0.0003577
augmentation part 200.3932001 magnetization -0.0003385
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.011784 electrons x Angstroem
Tr[quadrupol] -14438.817202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.169244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11201E-03 rms(broyden)= 0.10608E-03
rms(prec ) = 0.12470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3040
10.4681 10.4681 6.3330 4.0159 2.4765 1.8807 1.8807 1.7939 1.2509 1.2509
1.0549 1.0549 0.7804 0.7804 0.7646 0.7646 0.7144 0.7144 0.6107 0.6107
0.5413 0.0565 0.4091 0.4091 0.4051 0.3707 0.1679 0.1657 0.1740 0.1836
0.1977 0.2021 0.3335 0.3232 0.3061 0.3061 0.2906 0.2828 0.2750 0.2587
0.2454 0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48304398
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404590.44204466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28811113
PAW double counting = 65593.90099351 -63973.78949789
entropy T*S EENTRO = -0.00074487
eigenvalues EBANDS = -2590.67456141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46399673 eV
energy without entropy = -404.46325186 energy(sigma->0) = -404.46374844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.2506241E-04 (-0.4673601E-07)
number of electron 674.0000008 magnetization -0.0008573
augmentation part 200.3932076 magnetization -0.0007158
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.011878 electrons x Angstroem
Tr[quadrupol] -14438.814262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.206032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86508E-04 rms(broyden)= 0.78804E-04
rms(prec ) = 0.96562E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
10.7846 10.7846 6.3956 4.0970 2.5078 2.0320 2.0040 1.7312 1.2489 1.2489
1.0523 0.9969 0.9969 0.8039 0.8039 0.7337 0.7153 0.7153 0.6465 0.6465
0.5466 0.0567 0.4228 0.4228 0.4043 0.1658 0.1677 0.1733 0.1795 0.1845
0.3692 0.3692 0.2019 0.3321 0.3216 0.3061 0.3034 0.2899 0.2821 0.2749
0.2587 0.2451 0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44625629
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404590.41429444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28798881
PAW double counting = 65593.88094259 -63973.76943072
entropy T*S EENTRO = -0.00074457
eigenvalues EBANDS = -2590.66544324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46402179 eV
energy without entropy = -404.46327722 energy(sigma->0) = -404.46377360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2533
total energy-change (2. order) :-0.1250437E-04 (-0.1913088E-07)
number of electron 674.0000008 magnetization -0.0002751
augmentation part 200.3932083 magnetization -0.0000231
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.011930 electrons x Angstroem
Tr[quadrupol] -14438.812964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.206933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13613E-03 rms(broyden)= 0.13138E-03
rms(prec ) = 0.18506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
10.7421 5.5223 4.0454 2.7942 2.4106 2.0325 1.6271 1.5554 1.4884 1.0533
1.0533 0.9924 0.8451 0.8451 0.7400 0.7400 0.7487 0.0434 0.5794 0.5657
0.4986 0.4375 0.4001 0.3835 0.1654 0.1684 0.1757 0.1827 0.1996 0.3540
0.3213 0.3213 0.3134 0.3134 0.2851 0.2851 0.2620 0.2513 0.2474 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44535513
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404590.38755088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28790402
PAW double counting = 65593.87310367 -63973.76160870
entropy T*S EENTRO = -0.00074452
eigenvalues EBANDS = -2590.69119650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46403430 eV
energy without entropy = -404.46328977 energy(sigma->0) = -404.46378612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.4489397E-05 (-0.5782692E-08)
number of electron 674.0000008 magnetization -0.0002751
augmentation part 200.3932083 magnetization -0.0000231
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.012002 electrons x Angstroem
Tr[quadrupol] -14438.810939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.244006 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40828194
Ewald energy TEWEN = 354741.82007017
-Hartree energ DENC = -404590.38773015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28793193
PAW double counting = 65593.87774948 -63973.76627618
entropy T*S EENTRO = -0.00074455
eigenvalues EBANDS = -2590.65395475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46403879 eV
energy without entropy = -404.46329424 energy(sigma->0) = -404.46379060
--------------------------------------------------------------------------------------------------------
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 -73.9367 2 -73.9295 3 -73.9369 4 -73.9288 5 -73.9295
6 -73.9242 7 -73.9303 8 -73.9300 9 -73.9290 10 -73.9334
11 -73.9374 12 -73.9332 13 -73.9303 14 -73.9339 15 -73.9316
16 -73.9311 17 -74.4411 18 -74.4345 19 -74.4354 20 -74.4162
21 -74.4343 22 -74.4226 23 -74.4313 24 -74.4395 25 -74.4269
26 -74.4269 27 -74.4173 28 -74.4200 29 -74.4455 30 -74.4441
31 -74.4242 32 -74.4439 33 -74.4007 34 -74.3700 35 -74.4279
36 -74.4092 37 -74.4058 38 -74.4077 39 -74.4086 40 -74.4104
41 -74.4031 42 -74.3898 43 -74.3958 44 -74.4084 45 -74.3939
46 -74.4066 47 -74.4293 48 -74.4074 49 -73.8972 50 -73.8788
51 -73.8927 52 -73.9116 53 -73.8749 54 -73.8878 55 -73.8705
56 -73.9042 57 -73.8868 58 -73.8794 59 -73.8808 60 -73.9205
61 -73.9024 62 -73.8661 63 -73.8926 64 -73.9028 65 -37.3834
66 -42.1452 67 -41.6296 68 -42.2091 69 -77.1181 70 -76.8473
71 -76.6229 72 -77.0787 73 -95.4128
E-fermi : -0.2405 XC(G=0): -5.1170 alpha+bet : -5.3842
Fermi energy: -0.2404901561
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2722 1.00000
2 -23.2234 1.00000
3 -22.3677 1.00000
4 -20.8368 1.00000
5 -12.9355 1.00000
6 -9.9548 1.00000
7 -9.8626 1.00000
8 -9.4040 1.00000
9 -9.2549 1.00000
10 -8.5099 1.00000
11 -8.0298 1.00000
12 -8.0272 1.00000
13 -8.0264 1.00000
14 -8.0184 1.00000
15 -8.0168 1.00000
16 -8.0119 1.00000
17 -7.4768 1.00000
18 -7.3848 1.00000
19 -7.3316 1.00000
20 -7.1231 1.00000
21 -7.0930 1.00000
22 -7.0906 1.00000
23 -7.0881 1.00000
24 -6.9570 1.00000
25 -6.9485 1.00000
26 -6.9476 1.00000
27 -6.9446 1.00000
28 -6.9431 1.00000
29 -6.9413 1.00000
30 -6.9385 1.00000
31 -6.9368 1.00000
32 -6.9362 1.00000
33 -6.4904 1.00000
34 -6.4863 1.00000
35 -6.4853 1.00000
36 -6.2651 1.00000
37 -6.1971 1.00000
38 -6.1964 1.00000
39 -6.1903 1.00000
40 -6.1812 1.00000
41 -6.1787 1.00000
42 -6.1772 1.00000
43 -6.1760 1.00000
44 -6.1752 1.00000
45 -6.1746 1.00000
46 -6.1733 1.00000
47 -6.1719 1.00000
48 -6.1704 1.00000
49 -6.1693 1.00000
50 -6.1682 1.00000
51 -6.1037 1.00000
52 -6.0837 1.00000
53 -6.0797 1.00000
54 -6.0426 1.00000
55 -6.0354 1.00000
56 -6.0262 1.00000
57 -6.0248 1.00000
58 -6.0230 1.00000
59 -6.0181 1.00000
60 -5.9614 1.00000
61 -5.8284 1.00000
62 -5.8195 1.00000
63 -5.8177 1.00000
64 -5.8166 1.00000
65 -5.8112 1.00000
66 -5.7227 1.00000
67 -5.6980 1.00000
68 -5.6973 1.00000
69 -5.6962 1.00000
70 -5.6914 1.00000
71 -5.6906 1.00000
72 -5.6489 1.00000
73 -5.3646 1.00000
74 -5.3541 1.00000
75 -5.3513 1.00000
76 -5.3482 1.00000
77 -5.3467 1.00000
78 -5.3457 1.00000
79 -5.3358 1.00000
80 -5.2725 1.00000
81 -5.2672 1.00000
82 -5.2543 1.00000
83 -5.2005 1.00000
84 -5.1992 1.00000
85 -5.1982 1.00000
86 -5.1980 1.00000
87 -5.1960 1.00000
88 -5.1773 1.00000
89 -5.1579 1.00000
90 -5.1562 1.00000
91 -5.1506 1.00000
92 -5.1488 1.00000
93 -5.1471 1.00000
94 -5.1405 1.00000
95 -4.7725 1.00000
96 -4.7619 1.00000
97 -4.7549 1.00000
98 -4.7493 1.00000
99 -4.7472 1.00000
100 -4.7432 1.00000
101 -4.6942 1.00000
102 -4.6901 1.00000
103 -4.6832 1.00000
104 -4.6826 1.00000
105 -4.6823 1.00000
106 -4.6816 1.00000
107 -4.6806 1.00000
108 -4.6798 1.00000
109 -4.6788 1.00000
110 -4.6744 1.00000
111 -4.6707 1.00000
112 -4.6668 1.00000
113 -4.5499 1.00000
114 -4.5377 1.00000
115 -4.5353 1.00000
116 -4.5329 1.00000
117 -4.5321 1.00000
118 -4.5289 1.00000
119 -4.3663 1.00000
120 -4.2646 1.00000
121 -4.2545 1.00000
122 -4.2515 1.00000
123 -4.2456 1.00000
124 -4.2447 1.00000
125 -4.2369 1.00000
126 -4.2365 1.00000
127 -4.2355 1.00000
128 -4.1587 1.00000
129 -4.1533 1.00000
130 -4.1432 1.00000
131 -4.1316 1.00000
132 -4.1072 1.00000
133 -4.1028 1.00000
134 -4.0845 1.00000
135 -4.0824 1.00000
136 -4.0800 1.00000
137 -4.0759 1.00000
138 -4.0682 1.00000
139 -3.9739 1.00000
140 -3.9331 1.00000
141 -3.9295 1.00000
142 -3.9289 1.00000
143 -3.9272 1.00000
144 -3.9234 1.00000
145 -3.9217 1.00000
146 -3.9215 1.00000
147 -3.9137 1.00000
148 -3.8701 1.00000
149 -3.8072 1.00000
150 -3.8054 1.00000
151 -3.7108 1.00000
152 -3.7095 1.00000
153 -3.7085 1.00000
154 -3.7043 1.00000
155 -3.6954 1.00000
156 -3.6914 1.00000
157 -3.6249 1.00000
158 -3.6180 1.00000
159 -3.6158 1.00000
160 -3.4896 1.00000
161 -3.4546 1.00000
162 -3.4528 1.00000
163 -3.4522 1.00000
164 -3.4458 1.00000
165 -3.4413 1.00000
166 -3.4406 1.00000
167 -3.3676 1.00000
168 -3.3663 1.00000
169 -3.3553 1.00000
170 -3.3519 1.00000
171 -3.3478 1.00000
172 -3.3437 1.00000
173 -3.3379 1.00000
174 -3.3131 1.00000
175 -3.2901 1.00000
176 -3.2750 1.00000
177 -3.2704 1.00000
178 -3.2672 1.00000
179 -3.2631 1.00000
180 -3.2609 1.00000
181 -3.2601 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) -37.84461
E6 (eV) : -20.0206
E8 (eV) : -17.8241
% 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 390279.67420389141.87375************ -592.86618 -196.06328 117.92555
Hartree400381.05801399583.50384************ -335.55243 -115.38990 138.88106
E(xc) -2995.50102 -2996.34923 -3014.10113 -0.69705 -0.20590 -0.09774
Local ************************807883.04074 903.76093 306.15919 -260.37399
n-local 309.99152 301.91080 241.60351 -5.18488 0.17674 -1.99710
augment 3338.34882 3338.87513 3450.60352 0.35125 -0.61949 0.02396
Kinetic 9893.42548 9891.01563 10194.68289 11.44963 -0.81716 -0.24458
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76574 -39.71298 -26.79024 0.02221 0.01088 -0.05144
-------------------------------------------------------------------------------------
Total -23.68096 -46.06596 28.43345 -18.71653 -6.74891 -5.93430
in kB -12.26809 -23.86479 14.73015 -9.69623 -3.49632 -3.07430
external pressure = -7.13 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)
-----------------------------------------------------------------------------------
11.01158 6.36809 0.04480 -0.001682 0.010832 -0.232209
9.62572 8.76845 0.04476 -0.000632 0.001047 -0.247892
8.23987 6.36807 0.04482 0.006597 0.004934 -0.221884
6.85400 8.76847 0.04475 0.004321 0.012713 -0.251368
12.39743 3.96766 0.04480 -0.006771 -0.004845 -0.229373
11.01158 1.56730 0.04477 -0.000532 0.003627 -0.243917
9.62573 3.96769 0.04476 0.005856 0.003455 -0.248652
2.69638 1.56730 0.04477 -0.011291 0.002702 -0.241503
15.16917 8.76848 0.04481 -0.000051 0.014618 -0.226221
13.78329 6.36808 0.04479 -0.006123 0.009463 -0.234854
12.39743 8.76845 0.04479 -0.007413 0.002669 -0.234266
5.46813 6.36807 0.04480 -0.001867 0.005491 -0.230538
8.23987 1.56728 0.04477 0.006920 -0.004430 -0.242646
6.85402 3.96768 0.04482 0.008524 0.001273 -0.223074
5.46814 1.56729 0.04481 0.003410 0.000132 -0.226083
4.08226 3.96768 0.04479 -0.002799 0.001286 -0.234835
12.39742 7.16812 2.30903 0.000790 -0.019416 0.220499
11.01156 4.76776 2.30899 0.004041 -0.008136 0.206592
9.62569 7.16815 2.30911 0.002304 -0.003819 0.252820
13.78342 4.76779 2.30920 0.059078 0.001559 0.287866
11.01153 9.56853 2.30905 -0.010135 -0.009909 0.226581
4.08228 2.36748 2.30915 0.016937 0.032986 0.269141
8.23986 9.56854 2.30895 0.015521 -0.006568 0.189220
12.39755 2.36750 2.30916 0.059693 0.039756 0.274034
8.23975 4.76779 2.30911 -0.030079 0.005974 0.248358
6.85392 7.16809 2.30912 -0.016021 -0.028805 0.256185
5.46802 4.76778 2.30928 -0.032549 0.000294 0.322697
15.16916 7.16798 2.30916 0.009466 -0.074451 0.269885
9.62566 2.36741 2.30900 -0.006430 0.000930 0.209595
13.78328 9.56853 2.30903 0.003064 -0.010116 0.221918
6.85386 2.36746 2.30914 -0.046217 0.022716 0.261359
16.55498 9.56841 2.30909 -0.003685 -0.057675 0.246807
5.46663 3.16382 4.58036 -0.007217 0.004328 -0.038088
4.08598 5.55996 4.58504 -0.041134 0.008938 -0.142957
2.70158 3.16424 4.57708 0.037727 -0.003070 0.057167
12.39560 5.55948 4.56470 0.009908 0.003179 0.023366
6.85693 0.76230 4.56430 0.000326 0.010448 0.042770
11.01152 7.96078 4.56617 -0.005500 0.005703 0.028063
4.08108 0.75936 4.56507 0.005995 -0.001693 0.020500
13.78351 7.96321 4.56311 0.002944 -0.003377 0.027122
9.62473 5.55885 4.56721 -0.001244 -0.022771 0.050516
8.24118 3.16162 4.56410 0.033863 -0.017095 -0.021163
6.85236 5.56407 4.57794 0.018558 -0.042762 0.000824
11.01205 3.15851 4.56458 -0.016448 0.023003 0.056393
8.23856 7.96150 4.56606 0.004318 0.031916 0.008002
1.30752 0.76183 4.56198 0.013815 -0.003178 0.046216
5.46649 7.95993 4.57034 0.020633 -0.021897 0.070624
9.62710 0.76283 4.56604 -0.025937 0.005389 0.054260
6.87382 3.94322 6.86376 0.052831 -0.065534 0.142468
5.47081 1.53567 6.86402 -0.036159 0.071470 0.015840
4.07309 3.94106 6.89399 -0.055745 0.036336 -0.306297
8.24195 1.54754 6.87509 0.002390 0.111191 0.223668
5.46864 6.37005 6.88105 0.140740 0.072379 -0.429436
15.16212 8.76493 6.86553 0.041087 -0.063602 0.030921
13.76357 6.36372 6.86015 -0.002474 0.009157 -0.123094
12.39448 8.75424 6.87026 -0.007183 -0.010620 -0.031949
2.69037 1.54009 6.86502 0.024909 0.045581 0.013057
12.38432 3.95226 6.86734 0.067163 0.007241 0.008831
11.01180 1.55233 6.87342 0.008246 -0.011117 -0.048181
9.63378 3.95160 6.87848 -0.115400 -0.017280 0.170622
9.62596 8.75018 6.87101 0.000400 -0.008073 -0.018041
8.25582 6.35729 6.87937 -0.081567 0.012581 -0.042186
6.86028 8.75996 6.86784 -0.028376 -0.046735 0.002317
11.00955 6.35383 6.87381 0.000259 0.011307 -0.029557
8.11503 3.29704 9.32396 0.437523 0.579273 -0.647484
7.87727 5.31427 9.16251 2.651231 2.742557 -4.819735
5.48544 4.74368 9.41380 4.753373 -2.445870 1.564627
4.76146 5.91654 9.38092 -0.159352 6.751915 1.810867
7.60802 4.90917 9.90552 -1.254298 2.308788 -11.445465
4.70055 5.07346 9.14534 -4.985913 -4.352493 -2.916434
8.75212 3.85656 10.95293 13.364613 -9.491196 1.837392
6.43580 5.01618 11.17936 -17.376453 6.101252 7.020307
7.56760 4.36783 11.26698 2.485306 -2.275852 7.539089
-----------------------------------------------------------------------------------
total drift: 0.000183 0.000143 0.001466
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.3086500987 eV
energy without entropy= -442.3079055502 energy(sigma->0) = -442.30840192
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.203 7.798
2 0.377 0.218 7.204 7.798
3 0.376 0.218 7.203 7.797
4 0.377 0.218 7.204 7.798
5 0.377 0.218 7.204 7.798
6 0.377 0.217 7.205 7.799
7 0.377 0.218 7.204 7.798
8 0.376 0.218 7.204 7.798
9 0.377 0.218 7.204 7.798
10 0.377 0.218 7.203 7.798
11 0.377 0.218 7.203 7.798
12 0.377 0.218 7.203 7.798
13 0.377 0.218 7.204 7.798
14 0.377 0.218 7.203 7.798
15 0.377 0.218 7.204 7.798
16 0.377 0.218 7.203 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.198 7.842
20 0.366 0.276 7.200 7.841
21 0.367 0.277 7.198 7.843
22 0.366 0.276 7.199 7.841
23 0.367 0.277 7.199 7.843
24 0.367 0.277 7.197 7.842
25 0.367 0.276 7.199 7.842
26 0.367 0.276 7.199 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.200 7.842
29 0.367 0.277 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.367 0.276 7.199 7.842
32 0.367 0.277 7.197 7.842
33 0.364 0.272 7.196 7.832
34 0.364 0.270 7.200 7.834
35 0.365 0.273 7.192 7.829
36 0.365 0.273 7.197 7.835
37 0.365 0.273 7.197 7.835
38 0.365 0.272 7.197 7.834
39 0.365 0.272 7.197 7.835
40 0.365 0.273 7.197 7.835
41 0.365 0.272 7.198 7.835
42 0.366 0.272 7.199 7.837
43 0.365 0.272 7.197 7.834
44 0.365 0.273 7.197 7.836
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.197 7.836
47 0.365 0.273 7.193 7.832
48 0.366 0.273 7.198 7.836
49 0.371 0.216 7.215 7.801
50 0.375 0.214 7.206 7.794
51 0.356 0.209 7.212 7.777
52 0.372 0.216 7.201 7.788
53 0.364 0.212 7.221 7.797
54 0.376 0.215 7.203 7.794
55 0.375 0.212 7.211 7.799
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.792
58 0.375 0.213 7.204 7.793
59 0.375 0.214 7.203 7.792
60 0.371 0.217 7.201 7.789
61 0.376 0.216 7.201 7.793
62 0.380 0.218 7.211 7.808
63 0.375 0.215 7.202 7.792
64 0.376 0.216 7.201 7.793
65 0.677 0.082 0.029 0.788
66 1.237 0.840 0.445 2.522
67 1.289 0.811 0.451 2.551
68 1.309 0.819 0.461 2.590
69 0.148 0.682 0.000 0.830
70 0.146 0.661 0.000 0.807
71 0.157 0.648 0.000 0.805
72 0.157 0.654 0.000 0.812
73 0.483 0.744 0.252 1.478
--------------------------------------------------
tot 29.31 21.64 462.52 513.47
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): 6297.222
User time (sec): 5138.750
System time (sec): 1158.472
Elapsed time (sec): 6301.183
Maximum memory used (kb): 202348.
Average memory used (kb): N/A
Minor page faults: 627685
Major page faults: 8
Voluntary context switches: 3446