iterations/neb0_image03_iter1_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 09:00:37
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- 17 2.77 19 2.77 18 2.77 10 2.77 3 2.77 11 2.77 7 2.77 2 2.77
5 2.77
2 0.412 0.913 0.002- 21 2.77 23 2.77 19 2.77 11 2.77 4 2.77 15 2.77 3 2.77 8 2.77
1 2.77
3 0.412 0.663 0.002- 19 2.77 26 2.77 25 2.77 12 2.77 1 2.77 14 2.77 2 2.77 7 2.77
4 2.77
4 0.162 0.913 0.002- 23 2.77 32 2.77 26 2.77 9 2.77 2 2.77 12 2.77 8 2.77 3 2.77
6 2.77
5 0.912 0.413 0.002- 20 2.77 18 2.77 24 2.77 16 2.77 7 2.77 6 2.77 10 2.77 8 2.77
1 2.77
6 0.912 0.163 0.002- 24 2.77 29 2.77 32 2.77 13 2.77 8 2.77 5 2.77 9 2.77 4 2.77
7 2.77
7 0.662 0.413 0.002- 18 2.77 25 2.77 29 2.77 14 2.77 5 2.77 1 2.77 13 2.77 6 2.77
3 2.77
8 0.162 0.163 0.002- 22 2.77 24 2.77 23 2.77 15 2.77 6 2.77 16 2.77 4 2.77 2 2.77
5 2.77
9 0.912 0.913 0.002- 32 2.77 30 2.77 28 2.77 11 2.77 4 2.77 6 2.77 10 2.77 13 2.77
12 2.77
10 0.912 0.663 0.002- 28 2.77 17 2.77 20 2.77 12 2.77 1 2.77 5 2.77 9 2.77 16 2.77
11 2.77
11 0.662 0.913 0.002- 30 2.77 21 2.77 17 2.77 9 2.77 2 2.77 13 2.77 1 2.77 15 2.77
10 2.77
12 0.162 0.663 0.002- 26 2.77 28 2.77 27 2.77 10 2.77 3 2.77 16 2.77 4 2.77 9 2.77
14 2.77
13 0.662 0.163 0.002- 29 2.77 31 2.77 30 2.77 15 2.77 6 2.77 7 2.77 11 2.77 9 2.77
14 2.77
14 0.412 0.413 0.002- 25 2.77 27 2.77 31 2.77 16 2.77 7 2.77 3 2.77 15 2.77 13 2.77
12 2.77
15 0.412 0.163 0.002- 31 2.77 22 2.77 21 2.77 13 2.77 8 2.77 14 2.77 2 2.77 16 2.77
11 2.77
16 0.162 0.413 0.002- 27 2.77 20 2.77 22 2.77 14 2.77 5 2.77 8 2.77 12 2.77 15 2.77
10 2.77
17 0.745 0.747 0.079- 40 2.76 38 2.77 36 2.77 1 2.77 10 2.77 11 2.77 28 2.77 19 2.77
30 2.77 18 2.77 21 2.77 20 2.77
18 0.745 0.497 0.079- 36 2.76 41 2.77 44 2.77 7 2.77 5 2.77 1 2.77 25 2.77 20 2.77
29 2.77 17 2.77 24 2.77 19 2.77
19 0.495 0.747 0.079- 38 2.77 45 2.77 3 2.77 1 2.77 2 2.77 17 2.77 26 2.77 25 2.77
21 2.77 18 2.77 23 2.77 41 2.77
20 0.995 0.497 0.079- 36 2.76 5 2.77 16 2.77 10 2.77 27 2.77 18 2.77 28 2.77 24 2.77
17 2.77 22 2.77 35 2.78 34 2.78
21 0.495 0.997 0.079- 39 2.76 37 2.77 38 2.77 2 2.77 11 2.77 15 2.77 30 2.77 23 2.77
31 2.77 19 2.77 17 2.77 22 2.77
22 0.245 0.247 0.079- 39 2.77 8 2.77 15 2.77 16 2.77 31 2.77 24 2.77 23 2.77 27 2.77
21 2.77 20 2.77 35 2.77 33 2.78
23 0.245 0.997 0.079- 39 2.76 46 2.76 45 2.77 4 2.77 2 2.77 8 2.77 32 2.77 21 2.77
22 2.77 26 2.77 24 2.77 19 2.77
24 0.995 0.247 0.079- 44 2.76 46 2.77 6 2.77 8 2.77 5 2.77 22 2.77 29 2.77 20 2.77
32 2.77 18 2.77 23 2.77 35 2.78
25 0.495 0.497 0.079- 41 2.77 42 2.77 14 2.77 7 2.77 3 2.77 18 2.77 27 2.77 19 2.77
31 2.77 29 2.77 26 2.77 43 2.78
26 0.245 0.747 0.079- 45 2.76 47 2.77 12 2.77 3 2.77 4 2.77 19 2.77 28 2.77 27 2.77
23 2.77 25 2.77 32 2.77 43 2.78
27 0.245 0.497 0.079- 16 2.77 14 2.77 12 2.77 20 2.77 25 2.77 22 2.77 26 2.77 28 2.77
31 2.77 43 2.77 34 2.78 33 2.78
28 0.995 0.747 0.079- 40 2.76 47 2.77 10 2.77 12 2.77 9 2.77 17 2.77 26 2.77 20 2.77
32 2.77 30 2.77 27 2.77 34 2.79
29 0.745 0.247 0.079- 42 2.76 44 2.76 48 2.77 13 2.77 6 2.77 7 2.77 31 2.77 24 2.77
18 2.77 30 2.77 32 2.77 25 2.77
30 0.745 0.997 0.079- 37 2.76 48 2.77 40 2.77 11 2.77 9 2.77 13 2.77 32 2.77 21 2.77
17 2.77 29 2.77 28 2.77 31 2.77
31 0.495 0.247 0.079- 42 2.76 37 2.77 15 2.77 13 2.77 14 2.77 22 2.77 29 2.77 25 2.77
21 2.77 27 2.77 30 2.77 33 2.78
32 0.995 0.997 0.079- 46 2.76 48 2.77 9 2.77 4 2.77 6 2.77 23 2.77 30 2.77 28 2.77
24 2.77 29 2.77 26 2.77 47 2.78
33 0.328 0.330 0.158- 35 2.77 34 2.77 43 2.77 42 2.77 37 2.78 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 39 2.77 22 2.77 44 2.78 46 2.78 24 2.78
20 2.78 58 2.80 51 2.80 57 2.81
36 0.829 0.579 0.157- 18 2.76 20 2.76 35 2.77 41 2.77 17 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 2.78 38 2.78
39 2.78 50 2.79 52 2.81 56 2.81
38 0.579 0.829 0.157- 17 2.77 19 2.77 36 2.77 21 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 2.77 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 2.81
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 0.580 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 42 2.77 36 2.77 18 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.329 0.829 0.157- 26 2.76 19 2.77 43 2.77 39 2.77 23 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 44 2.77 24 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 34 2.77 26 2.77 40 2.77 45 2.77 48 2.77 46 2.77
32 2.78 54 2.80 63 2.80 53 2.81
48 0.829 0.079 0.157- 32 2.77 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 52 2.80 59 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 0.414 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 2.81 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 2.81
61 0.413 0.911 0.236- 62 2.76 50 2.76 63 2.77 57 2.77 64 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.662 0.237- 66 2.55 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 61 2.77 53 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 58 2.77 61 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 2.03
66 0.433 0.553 0.316- 69 0.93 65 2.03 62 2.55
67 0.246 0.495 0.324- 70 0.86 68 1.34
68 0.122 0.613 0.323- 70 0.83 67 1.34 53 2.64
69 0.431 0.509 0.343- 66 0.93
70 0.160 0.530 0.315- 68 0.83 67 0.86
71 0.584 0.404 0.377-
72 0.336 0.515 0.384- 73 1.01
73 0.441 0.462 0.387- 72 1.01
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)
0.661621020 0.663254370 0.001552690
0.411621020 0.913254370 0.001552690
0.411621020 0.663254370 0.001552690
0.161621020 0.913254370 0.001552690
0.911621020 0.413254370 0.001552690
0.911621020 0.163254370 0.001552690
0.661621020 0.413254370 0.001552690
0.161621020 0.163254370 0.001552690
0.911621020 0.913254370 0.001552690
0.911621020 0.663254370 0.001552690
0.661621020 0.913254370 0.001552690
0.161621020 0.663254370 0.001552690
0.661621020 0.163254370 0.001552690
0.411621020 0.413254370 0.001552690
0.411621020 0.163254370 0.001552690
0.161621020 0.413254370 0.001552690
0.744952380 0.746585730 0.079449020
0.744952380 0.496585730 0.079449020
0.494952380 0.746585730 0.079449020
0.994952380 0.496585730 0.079449020
0.494952380 0.996585730 0.079449020
0.244952380 0.246585730 0.079449020
0.244952380 0.996585730 0.079449020
0.994952380 0.246585730 0.079449020
0.494952380 0.496585730 0.079449020
0.244952380 0.746585730 0.079449020
0.244952380 0.496585730 0.079449020
0.994952380 0.746585730 0.079449020
0.744952380 0.246585730 0.079449020
0.744952380 0.996585730 0.079449020
0.494952380 0.246585730 0.079449020
0.994952380 0.996585730 0.079449020
0.328343740 0.329532550 0.157652640
0.079048290 0.579086190 0.157822510
0.078921470 0.329580280 0.157535780
0.828559200 0.579043000 0.157109100
0.578809200 0.079412550 0.157092510
0.578678740 0.829135730 0.157158520
0.328587380 0.079107550 0.157121370
0.828573290 0.829391190 0.157052840
0.578669650 0.578981190 0.157192780
0.578710110 0.329304370 0.157090350
0.328334650 0.579531640 0.157562470
0.828809650 0.328974820 0.157100450
0.328529650 0.829203460 0.157156710
0.078289200 0.079368460 0.157012440
0.078567380 0.829057090 0.157295930
0.828644650 0.079467550 0.157153110
0.414663290 0.410729820 0.236223060
0.413533740 0.159938910 0.236250830
0.162198740 0.410482550 0.237322390
0.662854650 0.161170280 0.236617990
0.161546470 0.663444370 0.236873710
0.911158290 0.912901640 0.236304570
0.910071020 0.662806640 0.236131810
0.662097830 0.911778910 0.236471200
0.162496020 0.160404370 0.236286180
0.911220110 0.411649820 0.236366970
0.912417380 0.161700280 0.236581210
0.663208740 0.411587550 0.236735930
0.412595110 0.911353910 0.236496090
0.413638290 0.662133910 0.236782100
0.162630110 0.912380280 0.236385360
0.662180110 0.661771190 0.236593110
0.559664650 0.343343910 0.321043190
0.433307830 0.552806640 0.315663420
0.245933740 0.494508910 0.323855350
0.122495110 0.612898460 0.322650710
0.430774650 0.509400730 0.342651730
0.160400560 0.529586640 0.315140810
0.584473600 0.404433810 0.376844640
0.336045870 0.515395170 0.384443980
0.441307690 0.462091530 0.386928290
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)
0.66162102 0.66325437 0.00155269
0.41162102 0.91325437 0.00155269
0.41162102 0.66325437 0.00155269
0.16162102 0.91325437 0.00155269
0.91162102 0.41325437 0.00155269
0.91162102 0.16325437 0.00155269
0.66162102 0.41325437 0.00155269
0.16162102 0.16325437 0.00155269
0.91162102 0.91325437 0.00155269
0.91162102 0.66325437 0.00155269
0.66162102 0.91325437 0.00155269
0.16162102 0.66325437 0.00155269
0.66162102 0.16325437 0.00155269
0.41162102 0.41325437 0.00155269
0.41162102 0.16325437 0.00155269
0.16162102 0.41325437 0.00155269
0.74495238 0.74658573 0.07944902
0.74495238 0.49658573 0.07944902
0.49495238 0.74658573 0.07944902
0.99495238 0.49658573 0.07944902
0.49495238 0.99658573 0.07944902
0.24495238 0.24658573 0.07944902
0.24495238 0.99658573 0.07944902
0.99495238 0.24658573 0.07944902
0.49495238 0.49658573 0.07944902
0.24495238 0.74658573 0.07944902
0.24495238 0.49658573 0.07944902
0.99495238 0.74658573 0.07944902
0.74495238 0.24658573 0.07944902
0.74495238 0.99658573 0.07944902
0.49495238 0.24658573 0.07944902
0.99495238 0.99658573 0.07944902
0.32834374 0.32953255 0.15765264
0.07904829 0.57908619 0.15782251
0.07892147 0.32958028 0.15753578
0.82855920 0.57904300 0.15710910
0.57880920 0.07941255 0.15709251
0.57867874 0.82913573 0.15715852
0.32858738 0.07910755 0.15712137
0.82857329 0.82939119 0.15705284
0.57866965 0.57898119 0.15719278
0.57871011 0.32930437 0.15709035
0.32833465 0.57953164 0.15756247
0.82880965 0.32897482 0.15710045
0.32852965 0.82920346 0.15715671
0.07828920 0.07936846 0.15701244
0.07856738 0.82905709 0.15729593
0.82864465 0.07946755 0.15715311
0.41466329 0.41072982 0.23622306
0.41353374 0.15993891 0.23625083
0.16219874 0.41048255 0.23732239
0.66285465 0.16117028 0.23661799
0.16154647 0.66344437 0.23687371
0.91115829 0.91290164 0.23630457
0.91007102 0.66280664 0.23613181
0.66209783 0.91177891 0.23647120
0.16249602 0.16040437 0.23628618
0.91122011 0.41164982 0.23636697
0.91241738 0.16170028 0.23658121
0.66320874 0.41158755 0.23673593
0.41259511 0.91135391 0.23649609
0.41363829 0.66213391 0.23678210
0.16263011 0.91238028 0.23638536
0.66218011 0.66177119 0.23659311
0.55966465 0.34334391 0.32104319
0.43330783 0.55280664 0.31566342
0.24593374 0.49450891 0.32385535
0.12249511 0.61289846 0.32265071
0.43077465 0.50940073 0.34265173
0.16040056 0.52958664 0.31514081
0.58447360 0.40443381 0.37684464
0.33604587 0.51539517 0.38444398
0.44130769 0.46209153 0.38692829
position of ions in cartesian coordinates (Angst):
11.01204242 6.36826100 0.04510939
9.62617996 8.76864511 0.04510939
8.24031765 6.36826100 0.04510939
6.85445518 8.76864511 0.04510939
12.39790488 3.96787689 0.04510939
11.01204257 1.56749278 0.04510939
9.62618011 3.96787689 0.04510939
2.69686825 1.56749278 0.04510939
15.16962950 8.76864511 0.04510939
13.78376719 6.36826100 0.04510939
12.39790473 8.76864511 0.04510939
5.46859287 6.36826100 0.04510939
8.24031780 1.56749278 0.04510939
6.85445534 3.96787689 0.04510939
5.46859303 1.56749278 0.04510939
4.08273056 3.96787689 0.04510939
12.39787196 7.16837009 2.30818565
11.01200965 4.76798598 2.30818565
9.62614719 7.16837009 2.30818565
13.78373442 4.76798598 2.30818565
11.01200950 9.56875420 2.30818565
4.08269780 2.36760187 2.30818565
8.24028473 9.56875420 2.30818565
12.39787211 2.36760187 2.30818565
8.24028488 4.76798598 2.30818565
6.85442242 7.16837009 2.30818565
5.46856011 4.76798598 2.30818565
15.16959673 7.16837009 2.30818565
9.62614734 2.36760187 2.30818565
13.78373427 9.56875420 2.30818565
6.85442257 2.36760187 2.30818565
16.55545904 9.56875420 2.30818565
5.46706088 3.16401879 4.58018942
4.08653531 5.56011716 4.58512455
2.70200593 3.16447707 4.57679436
12.39604772 5.55970246 4.56439827
6.85741863 0.76248249 4.56391629
11.01202463 7.96097693 4.56583404
4.08154381 0.75955402 4.56475475
13.78399642 7.96342973 4.56276379
9.62520485 5.55910899 4.56682938
8.24158265 3.16182791 4.56385354
6.85281736 5.56439416 4.57756977
11.01258417 3.15866372 4.56414697
8.23902237 7.96162724 4.56578146
1.30795949 0.76205916 4.56159007
5.46690451 7.96022186 4.56982614
9.62762395 0.76301058 4.56567687
6.87418996 3.94363733 6.86284962
5.47142007 1.53565927 6.86365641
4.07377024 3.94126316 6.89478781
8.24244188 1.54748232 6.87432329
5.46881960 6.37008529 6.88175257
15.16254392 8.76525836 6.86521768
13.76410053 6.36396211 6.86019859
12.39501193 8.75447843 6.87005869
2.69077046 1.54012840 6.86468341
12.38456529 3.95247075 6.86703055
11.01225671 1.55257113 6.87325474
9.63454307 3.95187286 6.87774973
9.62644449 8.75039778 6.87078180
8.25647170 6.35750287 6.87909108
6.86079739 8.76025251 6.86756483
11.01001906 6.35402020 6.87360047
8.10825504 3.29662906 9.32707897
7.86849573 5.30779310 9.17078367
5.46792760 4.74804532 9.40877900
4.75566243 5.88476690 9.37378130
7.59979216 4.89102967 9.95485917
4.71408148 5.08484542 9.15560059
8.72195812 3.88318596 10.94824567
6.58277361 4.94858551 11.16902483
7.45431477 4.43678866 11.24120003
--------------------------------------------------------------------------------------------------------
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 4643 (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 : 9056
total energy-change (2. order) : 0.4306686E+04 (-0.2545205E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14454.025579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009725 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201760
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405246.94996094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17884175
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00025262
eigenvalues EBANDS = 2422.49490773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4306.68566662 eV
energy without entropy = 4306.68541400 energy(sigma->0) = 4306.68558241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4381508E+04 (-0.3981680E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14454.025579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009725 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201760
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405246.94996094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17884175
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00078960
eigenvalues EBANDS = -1959.01365911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.82236324 eV
energy without entropy = -74.82315284 energy(sigma->0) = -74.82262644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.3305649E+03 (-0.3081579E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14454.025579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009725 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201760
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405246.94996094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17884175
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01328219
eigenvalues EBANDS = -2289.59103395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.38724549 eV
energy without entropy = -405.40052768 energy(sigma->0) = -405.39167288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10672
total energy-change (2. order) :-0.8549292E+01 (-0.8457835E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14454.025579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009725 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201760
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405246.94996094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17884175
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01376096
eigenvalues EBANDS = -2298.14080518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93653794 eV
energy without entropy = -413.95029890 energy(sigma->0) = -413.94112493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.3025686E+00 (-0.3018353E+00)
number of electron 674.0000008 magnetization 69.8712301
augmentation part 188.7541421 magnetization 53.7603089
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14454.025579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12897E+02 rms(broyden)= 0.12897E+02
rms(prec ) = 0.12962E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66201760
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405246.94996094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17884175
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01355594
eigenvalues EBANDS = -2298.44316873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.23910652 eV
energy without entropy = -414.25266246 energy(sigma->0) = -414.24362516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9676
total energy-change (2. order) : 0.4666533E+02 (-0.1128114E+02)
number of electron 674.0000008 magnetization 66.7941619
augmentation part 200.3280604 magnetization 51.5129639
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.073457 electrons x Angstroem
Tr[quadrupol] -14441.245146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033711 eV
added-field ion interaction 5.813580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90563E+01 rms(broyden)= 0.90551E+01
rms(prec ) = 0.98280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0044
1.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.43216081
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404457.19983491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 385.27853249
PAW double counting = 54063.38143697 -52356.61990644
entropy T*S EENTRO = -0.01732004
eigenvalues EBANDS = -2965.27653207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.57377903 eV
energy without entropy = -367.55645899 energy(sigma->0) = -367.56800568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13752
total energy-change (2. order) :-0.9674373E+03 (-0.1067335E+03)
number of electron 674.0000008 magnetization 64.8468467
augmentation part 175.8101011 magnetization 56.1340777
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -10.771452 electrons x Angstroem
Tr[quadrupol] -14447.473568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3.394354 eV
added-field ion interaction -476.130774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18753E+02 rms(broyden)= 0.18753E+02
rms(prec ) = 0.26022E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
1.1935 0.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 874.12716543
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405485.63817708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.58431942
PAW double counting = 60425.45937713 -58753.41366963
entropy T*S EENTRO = 0.00543311
eigenvalues EBANDS = -2374.58316468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1335.01103214 eV
energy without entropy = -1335.01646526 energy(sigma->0) = -1335.01284318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10017
total energy-change (2. order) : 0.7672190E+03 (-0.2142812E+02)
number of electron 674.0000008 magnetization 61.9046760
augmentation part 191.0119926 magnetization 48.5424827
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 1.718025 electrons x Angstroem
Tr[quadrupol] -14453.252502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.086351 eV
added-field ion interaction 60.564022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11848E+02 rms(broyden)= 0.11848E+02
rms(prec ) = 0.13351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6914
1.6034 0.2552 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.12996340
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405149.59014385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38822553
PAW double counting = 64053.95591751 -62412.37216808
entropy T*S EENTRO = 0.00959716
eigenvalues EBANDS = -2452.76105808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -567.79198225 eV
energy without entropy = -567.80157941 energy(sigma->0) = -567.79518130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10077
total energy-change (2. order) : 0.1094877E+03 (-0.1073655E+02)
number of electron 674.0000008 magnetization 59.4243268
augmentation part 198.1880831 magnetization 47.7211507
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.100679 electrons x Angstroem
Tr[quadrupol] -14425.093800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035443 eV
added-field ion interaction -32.233201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83164E+01 rms(broyden)= 0.83161E+01
rms(prec ) = 0.11433E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
1.9314 0.5755 0.4372 0.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.38364834
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404221.83464844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.09146457
PAW double counting = 69052.67425858 -67446.39564246
entropy T*S EENTRO = -0.00187338
eigenvalues EBANDS = -3148.66915530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.30426391 eV
energy without entropy = -458.30239054 energy(sigma->0) = -458.30363945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10484
total energy-change (2. order) : 0.4891484E+02 (-0.6620225E+01)
number of electron 674.0000008 magnetization 57.9886636
augmentation part 196.8644352 magnetization 43.7071016
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -4.892301 electrons x Angstroem
Tr[quadrupol] -14475.102094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.700221 eV
added-field ion interaction -216.254511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57615E+01 rms(broyden)= 0.57614E+01
rms(prec ) = 0.90398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
1.9555 0.5770 0.5770 0.1414 0.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1136.69756062
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405423.43266697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 384.29201596
PAW double counting = 70373.95685059 -68761.16392213
entropy T*S EENTRO = -0.00671351
eigenvalues EBANDS = -1723.18023316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38942445 eV
energy without entropy = -409.38271094 energy(sigma->0) = -409.38718661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) : 0.6911935E+02 (-0.3274406E+01)
number of electron 674.0000008 magnetization 56.3255428
augmentation part 201.6333784 magnetization 38.8586998
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -1.900981 electrons x Angstroem
Tr[quadrupol] -14481.399472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.105722 eV
added-field ion interaction -95.372779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38180E+01 rms(broyden)= 0.38173E+01
rms(prec ) = 0.47107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7191
2.2590 0.6233 0.5141 0.5141 0.1418 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1258.17379233
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405327.42404274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 389.50689430
PAW double counting = 71040.30731393 -69427.76018268
entropy T*S EENTRO = 0.00460784
eigenvalues EBANDS = -1876.52613986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.27007272 eV
energy without entropy = -340.27468056 energy(sigma->0) = -340.27160867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10078
total energy-change (2. order) :-0.3899105E+01 (-0.1139890E+01)
number of electron 674.0000008 magnetization 55.4447807
augmentation part 201.7815645 magnetization 40.9173279
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.721778 electrons x Angstroem
Tr[quadrupol] -14470.875277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015241 eV
added-field ion interaction -38.365341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24952E+01 rms(broyden)= 0.24947E+01
rms(prec ) = 0.28065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6735
2.1909 0.5717 0.5717 0.4719 0.4719 0.1411 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.27171007
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405132.62070226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.44013150
PAW double counting = 72159.22303634 -70553.97937416
entropy T*S EENTRO = -0.00746027
eigenvalues EBANDS = -2116.94420266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -344.16917728 eV
energy without entropy = -344.16171701 energy(sigma->0) = -344.16669053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) : 0.2296083E+01 (-0.2727327E+00)
number of electron 674.0000008 magnetization 54.4612974
augmentation part 201.4419931 magnetization 39.2144051
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.310547 electrons x Angstroem
Tr[quadrupol] -14467.355089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002821 eV
added-field ion interaction -14.653687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20647E+01 rms(broyden)= 0.20646E+01
rms(prec ) = 0.24181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6592
2.1424 0.7094 0.7094 0.4760 0.4760 0.1413 0.3606 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.99578399
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405060.17108169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.38728033
PAW double counting = 71689.20419907 -70080.38907811
entropy T*S EENTRO = -0.01507026
eigenvalues EBANDS = -2215.33281173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -341.87309424 eV
energy without entropy = -341.85802399 energy(sigma->0) = -341.86807082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.2186881E+01 (-0.1551931E+00)
number of electron 674.0000008 magnetization 52.2544923
augmentation part 201.4599439 magnetization 37.0920358
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.139571 electrons x Angstroem
Tr[quadrupol] -14461.336990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000570 eV
added-field ion interaction 6.585886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17624E+01 rms(broyden)= 0.17624E+01
rms(prec ) = 0.20303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6884
2.1123 0.9817 0.9817 0.5005 0.5005 0.4873 0.1412 0.2671 0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.23760868
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404944.42802087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.62652040
PAW double counting = 71386.05902985 -69774.86262772
entropy T*S EENTRO = -0.01647763
eigenvalues EBANDS = -2354.12369207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -344.05997520 eV
energy without entropy = -344.04349758 energy(sigma->0) = -344.05448266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10722
total energy-change (2. order) :-0.5445861E+01 (-0.2309330E+00)
number of electron 674.0000008 magnetization 50.1537712
augmentation part 201.7551165 magnetization 34.9277685
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.796087 electrons x Angstroem
Tr[quadrupol] -14449.870819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018541 eV
added-field ion interaction 51.816095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14518E+01 rms(broyden)= 0.14516E+01
rms(prec ) = 0.15506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6992
2.1332 1.1888 1.1888 0.5238 0.5238 0.5353 0.2828 0.2828 0.1412 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.44984651
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404712.46355809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48113079
PAW double counting = 71159.76490212 -69546.08912712
entropy T*S EENTRO = -0.01470224
eigenvalues EBANDS = -2634.08201217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -349.50583603 eV
energy without entropy = -349.49113380 energy(sigma->0) = -349.50093529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10494
total energy-change (2. order) :-0.5181063E+01 (-0.1509560E+00)
number of electron 674.0000009 magnetization 48.4266023
augmentation part 201.7233991 magnetization 33.0971701
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.066450 electrons x Angstroem
Tr[quadrupol] -14444.099706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033273 eV
added-field ion interaction 69.413628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13620E+01 rms(broyden)= 0.13619E+01
rms(prec ) = 0.15626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
2.1646 1.2512 1.2512 0.5627 0.5627 0.5105 0.3474 0.3474 0.1412 0.2658
0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.03264784
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404615.85917139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.90500701
PAW double counting = 71238.18595134 -69623.07119479
entropy T*S EENTRO = -0.01217136
eigenvalues EBANDS = -2751.31565149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.68689866 eV
energy without entropy = -354.67472731 energy(sigma->0) = -354.68284155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10638
total energy-change (2. order) :-0.3305142E+01 (-0.1307375E+00)
number of electron 674.0000008 magnetization 45.6091650
augmentation part 201.3158208 magnetization 30.7679441
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.133594 electrons x Angstroem
Tr[quadrupol] -14443.974213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037594 eV
added-field ion interaction 77.166143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.11486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
2.3567 1.3924 1.3924 0.6075 0.6075 0.5623 0.5123 0.5123 0.1412 0.2741
0.2428 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.78084117
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404633.60911338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.54791352
PAW double counting = 71285.81214488 -69668.99375442
entropy T*S EENTRO = -0.01047477
eigenvalues EBANDS = -2743.96728142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.99204027 eV
energy without entropy = -357.98156549 energy(sigma->0) = -357.98854867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11221
total energy-change (2. order) :-0.5638273E+01 (-0.1761497E+00)
number of electron 674.0000008 magnetization 43.8257235
augmentation part 200.7170773 magnetization 29.8082060
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.196653 electrons x Angstroem
Tr[quadrupol] -14442.659578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041893 eV
added-field ion interaction 81.458696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91330E+00 rms(broyden)= 0.91297E+00
rms(prec ) = 0.10337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.4690 1.5155 1.5155 0.6437 0.6437 0.5229 0.5229 0.5462 0.1412 0.3238
0.2716 0.2435 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.06909545
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404644.66416196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.51648250
PAW double counting = 71245.05068438 -69626.45896157
entropy T*S EENTRO = -0.00461940
eigenvalues EBANDS = -2740.58651682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.63031326 eV
energy without entropy = -363.62569386 energy(sigma->0) = -363.62877346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10556
total energy-change (2. order) :-0.2361483E+01 (-0.6702393E-01)
number of electron 674.0000008 magnetization 42.5216427
augmentation part 200.6104857 magnetization 29.0121938
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.173044 electrons x Angstroem
Tr[quadrupol] -14441.547823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040257 eV
added-field ion interaction 79.851551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91638E+00 rms(broyden)= 0.91631E+00
rms(prec ) = 0.11126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
2.4411 1.5513 1.5513 0.7178 0.7178 0.4878 0.4878 0.5251 0.1412 0.3475
0.3475 0.2835 0.2336 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.46358723
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404641.13385403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12187056
PAW double counting = 71179.03261329 -69559.50446386
entropy T*S EENTRO = -0.01252974
eigenvalues EBANDS = -2744.40670415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.99179654 eV
energy without entropy = -365.97926680 energy(sigma->0) = -365.98761996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10678
total energy-change (2. order) :-0.1281985E+01 (-0.4042385E-01)
number of electron 674.0000008 magnetization 40.8780902
augmentation part 200.5496095 magnetization 27.9967299
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.103430 electrons x Angstroem
Tr[quadrupol] -14442.027825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035620 eV
added-field ion interaction 71.820548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83600E+00 rms(broyden)= 0.83596E+00
rms(prec ) = 0.10188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
2.4180 1.5845 1.5845 0.8190 0.8190 0.5271 0.5271 0.6151 0.4296 0.4296
0.1412 0.2857 0.2623 0.2331 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.43721991
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404666.12820889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54173856
PAW double counting = 71114.09440182 -69493.67024194
entropy T*S EENTRO = -0.01053238
eigenvalues EBANDS = -2712.98584267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.27378143 eV
energy without entropy = -367.26324905 energy(sigma->0) = -367.27027064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11237
total energy-change (2. order) :-0.1876100E+01 (-0.4380175E-01)
number of electron 674.0000008 magnetization 36.7317922
augmentation part 200.5048628 magnetization 24.4949247
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.986574 electrons x Angstroem
Tr[quadrupol] -14443.112801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028475 eV
added-field ion interaction 61.271018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76026E+00 rms(broyden)= 0.76021E+00
rms(prec ) = 0.92228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7575
2.4722 1.6153 1.6153 1.1328 1.1328 0.7920 0.5500 0.5500 0.4522 0.4522
0.1412 0.3084 0.2699 0.2430 0.1871 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.89483523
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404700.07279076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.36906957
PAW double counting = 71046.43538719 -69425.15881250
entropy T*S EENTRO = -0.01501223
eigenvalues EBANDS = -2670.05024224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.14988158 eV
energy without entropy = -369.13486935 energy(sigma->0) = -369.14487750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12721
total energy-change (2. order) :-0.3559118E+01 (-0.1466751E+00)
number of electron 674.0000008 magnetization 34.1489529
augmentation part 200.4143516 magnetization 23.5206603
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.647068 electrons x Angstroem
Tr[quadrupol] -14446.306967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012249 eV
added-field ion interaction 38.255432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65674E+00 rms(broyden)= 0.65660E+00
rms(prec ) = 0.79496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8009
2.6904 2.3311 1.4083 1.4083 0.9173 0.9173 0.5582 0.5582 0.5237 0.5237
0.4321 0.1412 0.3040 0.2821 0.2358 0.1869 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.89547499
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404782.52704776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.30627718
PAW double counting = 70925.07062599 -69302.36154349
entropy T*S EENTRO = -0.02216910
eigenvalues EBANDS = -2567.51830182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.70899985 eV
energy without entropy = -372.68683075 energy(sigma->0) = -372.70161015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.2374747E+01 (-0.4876303E-01)
number of electron 674.0000008 magnetization 31.9947918
augmentation part 200.3339458 magnetization 22.2985307
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.415419 electrons x Angstroem
Tr[quadrupol] -14448.763258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005049 eV
added-field ion interaction 23.320591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65802E+00 rms(broyden)= 0.65800E+00
rms(prec ) = 0.79740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8051
2.7922 2.6124 1.4846 1.4846 0.8747 0.8747 0.5546 0.5546 0.5779 0.5779
0.3822 0.3822 0.1412 0.3061 0.2707 0.2384 0.1870 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.96783477
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404836.14443297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.70394905
PAW double counting = 70869.44649601 -69246.38197326
entropy T*S EENTRO = -0.01669759
eigenvalues EBANDS = -2500.10660698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.08374681 eV
energy without entropy = -375.06704922 energy(sigma->0) = -375.07818095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11438
total energy-change (2. order) :-0.1666867E+01 (-0.3417500E-01)
number of electron 674.0000008 magnetization 29.0201477
augmentation part 200.2627188 magnetization 20.0113414
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.183304 electrons x Angstroem
Tr[quadrupol] -14451.394998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000983 eV
added-field ion interaction 9.196400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59226E+00 rms(broyden)= 0.59226E+00
rms(prec ) = 0.69652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8371
3.2361 2.6285 1.5880 1.5880 0.9087 0.9087 0.7344 0.7344 0.5436 0.5436
0.4459 0.4459 0.1412 0.3081 0.2666 0.2666 0.2335 0.1869 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.84770989
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404888.38366855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.59402151
PAW double counting = 70809.98841641 -69186.60902485
entropy T*S EENTRO = -0.00984069
eigenvalues EBANDS = -2434.62591208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.75061420 eV
energy without entropy = -376.74077351 energy(sigma->0) = -376.74733397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12316
total energy-change (2. order) :-0.2008407E+01 (-0.6041231E-01)
number of electron 674.0000008 magnetization 24.7824918
augmentation part 200.1896682 magnetization 16.8014430
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.055721 electrons x Angstroem
Tr[quadrupol] -14454.871230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -4.790584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56979E+00 rms(broyden)= 0.56977E+00
rms(prec ) = 0.61860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
3.6959 2.6087 1.7669 1.7669 1.0092 1.0092 0.7689 0.7689 0.5448 0.5448
0.4553 0.4553 0.1412 0.3299 0.2915 0.2866 0.2359 0.1869 0.1968 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86161773
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404953.16177652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.26041254
PAW double counting = 70728.59017472 -69105.09323143
entropy T*S EENTRO = -0.01308579
eigenvalues EBANDS = -2356.65081690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75902149 eV
energy without entropy = -378.74593570 energy(sigma->0) = -378.75465956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12938
total energy-change (2. order) :-0.1474046E+01 (-0.9225741E-01)
number of electron 674.0000008 magnetization 22.3491472
augmentation part 200.1592902 magnetization 16.0934943
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.369146 electrons x Angstroem
Tr[quadrupol] -14458.630556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003987 eV
added-field ion interaction -36.142498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53545E+00 rms(broyden)= 0.53542E+00
rms(prec ) = 0.56039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8551
3.7441 2.6342 1.8952 1.8952 1.0541 1.0541 0.7860 0.7860 0.5447 0.5447
0.4554 0.4554 0.3537 0.1412 0.2921 0.2921 0.2336 0.2336 0.1963 0.1870
0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.50580841
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405026.06077191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.40739130
PAW double counting = 70628.86987144 -69005.66598053
entropy T*S EENTRO = -0.02558223
eigenvalues EBANDS = -2252.71148786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.23306722 eV
energy without entropy = -380.20748498 energy(sigma->0) = -380.22453981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11701
total energy-change (2. order) :-0.7918600E+00 (-0.3129437E-01)
number of electron 674.0000008 magnetization 21.1206895
augmentation part 200.1315221 magnetization 16.0762415
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.548109 electrons x Angstroem
Tr[quadrupol] -14460.418746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008789 eV
added-field ion interaction -56.935260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52375E+00 rms(broyden)= 0.52373E+00
rms(prec ) = 0.54839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8194
3.7451 2.6293 1.8702 1.8702 1.0473 1.0473 0.7854 0.7854 0.5448 0.5448
0.4568 0.4568 0.3605 0.1412 0.2926 0.2926 0.2417 0.2417 0.1960 0.1870
0.1802 0.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.70824309
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405059.43393430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.85085097
PAW double counting = 70592.77308272 -68969.99351717
entropy T*S EENTRO = -0.03194486
eigenvalues EBANDS = -2198.34539186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.02492724 eV
energy without entropy = -380.99298238 energy(sigma->0) = -381.01427896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10866
total energy-change (2. order) :-0.5586421E+00 (-0.7481660E-02)
number of electron 674.0000008 magnetization 21.0771265
augmentation part 200.1200861 magnetization 16.6370550
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.637513 electrons x Angstroem
Tr[quadrupol] -14461.243712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011890 eV
added-field ion interaction -66.222115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52045E+00 rms(broyden)= 0.52044E+00
rms(prec ) = 0.54817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8176
3.7498 2.6305 1.8497 1.8497 1.0502 1.0502 0.6430 0.7928 0.7928 0.5452
0.5452 0.4604 0.4604 0.3749 0.1412 0.2965 0.2965 0.2474 0.2474 0.2246
0.1869 0.1947 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.41828770
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405074.41841933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.41928217
PAW double counting = 70578.47362010 -68955.84886091
entropy T*S EENTRO = -0.03238426
eigenvalues EBANDS = -2174.04277903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58356939 eV
energy without entropy = -381.55118514 energy(sigma->0) = -381.57277464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11100
total energy-change (2. order) :-0.1487432E+00 (-0.7097880E-03)
number of electron 674.0000008 magnetization 22.0623173
augmentation part 200.1206730 magnetization 17.6456080
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.639751 electrons x Angstroem
Tr[quadrupol] -14461.264897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011974 eV
added-field ion interaction -66.454664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52013E+00 rms(broyden)= 0.52013E+00
rms(prec ) = 0.54801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
4.0719 2.4710 1.8537 1.8537 1.2360 1.0502 1.0502 0.8033 0.8033 0.5453
0.5453 0.4541 0.4541 0.3307 0.3307 0.1412 0.3270 0.2864 0.2864 0.2356
0.1957 0.1869 0.1855 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.18565445
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405074.81603215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.27405405
PAW double counting = 70577.93649175 -68955.31703325
entropy T*S EENTRO = -0.03236876
eigenvalues EBANDS = -2173.41076287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73231262 eV
energy without entropy = -381.69994386 energy(sigma->0) = -381.72152303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11023
total energy-change (2. order) : 0.1360792E+00 (-0.2144684E-02)
number of electron 674.0000008 magnetization 23.6662100
augmentation part 200.1310693 magnetization 18.6360861
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.598833 electrons x Angstroem
Tr[quadrupol] -14460.610553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010491 eV
added-field ion interaction -63.990941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51347E+00 rms(broyden)= 0.51347E+00
rms(prec ) = 0.54887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8971
4.4585 2.7333 2.2908 1.9232 1.9232 1.0910 1.0910 0.7987 0.7987 0.5470
0.5470 0.5216 0.5216 0.4557 0.4557 0.3404 0.1412 0.2995 0.2821 0.2369
0.2502 0.1958 0.1870 0.1825 0.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.65086079
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405068.92054229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.39692700
PAW double counting = 70643.85151978 -69021.32047374
entropy T*S EENTRO = -0.03054305
eigenvalues EBANDS = -2181.67166603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.59623339 eV
energy without entropy = -381.56569034 energy(sigma->0) = -381.58605238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13011
total energy-change (2. order) : 0.2486619E+00 (-0.6304996E-02)
number of electron 674.0000008 magnetization 28.5732880
augmentation part 200.1386114 magnetization 22.4925644
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.598949 electrons x Angstroem
Tr[quadrupol] -14460.301487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010495 eV
added-field ion interaction -64.003290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51555E+00 rms(broyden)= 0.51555E+00
rms(prec ) = 0.56364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9604
4.6722 4.6108 2.2087 1.9783 1.9783 1.1361 1.1361 0.8062 0.8062 0.5467
0.5467 0.5057 0.5057 0.4569 0.4569 0.3940 0.1412 0.3010 0.3010 0.2684
0.2684 0.2362 0.1956 0.1870 0.1808 0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.63850748
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405074.73325346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.77408287
PAW double counting = 70798.07961239 -69175.89092035
entropy T*S EENTRO = -0.02485119
eigenvalues EBANDS = -2175.63843343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.34757152 eV
energy without entropy = -381.32272033 energy(sigma->0) = -381.33928779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15870
total energy-change (2. order) : 0.1143508E+01 (-0.3918585E-01)
number of electron 674.0000008 magnetization 32.0340503
augmentation part 200.1809988 magnetization 23.4165476
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.538467 electrons x Angstroem
Tr[quadrupol] -14459.462106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008483 eV
added-field ion interaction -59.146838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51656E+00 rms(broyden)= 0.51655E+00
rms(prec ) = 0.54398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9941
6.2272 4.4289 2.1914 2.0326 2.0326 1.1571 1.1571 0.8232 0.8232 0.5475
0.5475 0.4819 0.4819 0.4459 0.4459 0.4077 0.4077 0.3233 0.2835 0.2835
0.1412 0.2359 0.2244 0.1955 0.1870 0.1799 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.49697157
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405082.06422128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.05815679
PAW double counting = 71045.86685821 -69424.16449661
entropy T*S EENTRO = -0.00788091
eigenvalues EBANDS = -2172.83713504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.20406311 eV
energy without entropy = -380.19618220 energy(sigma->0) = -380.20143614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14520
total energy-change (2. order) : 0.9243599E+00 (-0.1813314E-01)
number of electron 674.0000008 magnetization 24.3622805
augmentation part 200.1879454 magnetization 14.7192150
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.493317 electrons x Angstroem
Tr[quadrupol] -14458.683162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007120 eV
added-field ion interaction -54.187428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58409E+00 rms(broyden)= 0.58408E+00
rms(prec ) = 0.60928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9264
5.8286 1.8680 1.8680 2.1728 2.0308 2.0308 1.1605 1.1605 0.8162 0.8162
0.5464 0.5464 0.5011 0.5011 0.5194 0.4899 0.4899 0.3957 0.3116 0.2811
0.2811 0.1412 0.2367 0.2355 0.1955 0.1870 0.1802 0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.45774534
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405078.87298223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.02088223
PAW double counting = 71173.18087187 -69551.78626362
entropy T*S EENTRO = -0.01607625
eigenvalues EBANDS = -2180.71156470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.27970320 eV
energy without entropy = -379.26362695 energy(sigma->0) = -379.27434445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16231
total energy-change (2. order) :-0.1616481E+01 (-0.9406680E-01)
number of electron 674.0000008 magnetization 18.4679363
augmentation part 200.1625697 magnetization 11.7129819
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.641000 electrons x Angstroem
Tr[quadrupol] -14461.034623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012021 eV
added-field ion interaction -70.409418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54854E+00 rms(broyden)= 0.54851E+00
rms(prec ) = 0.58218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
7.4743 2.2289 2.2289 2.1613 2.1331 2.1331 1.1867 1.1867 0.8272 0.8272
0.5459 0.5459 0.5457 0.5457 0.5026 0.5026 0.4873 0.4561 0.3126 0.2857
0.2834 0.1412 0.2363 0.2363 0.2245 0.1956 0.1870 0.1803 0.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.23085394
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405094.02107421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.40535495
PAW double counting = 70937.68080559 -69316.11738954
entropy T*S EENTRO = -0.02246695
eigenvalues EBANDS = -2149.49995261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.89618468 eV
energy without entropy = -380.87371773 energy(sigma->0) = -380.88869569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16278
total energy-change (2. order) :-0.1483679E+01 (-0.5717546E-01)
number of electron 674.0000008 magnetization 10.7224575
augmentation part 200.1402741 magnetization 6.8877591
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.772443 electrons x Angstroem
Tr[quadrupol] -14463.483401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017456 eV
added-field ion interaction -80.238105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56708E+00 rms(broyden)= 0.56703E+00
rms(prec ) = 0.58839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
10.6468 2.3991 2.3991 2.2914 2.2914 2.1585 1.2088 1.2088 0.8543 0.8543
0.5458 0.5458 0.6409 0.6409 0.4861 0.4861 0.4657 0.4657 0.3429 0.3037
0.2844 0.2757 0.1412 0.2357 0.2408 0.1956 0.1870 0.1812 0.1790 0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.39673147
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405102.23976882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.77620197
PAW double counting = 70795.56288619 -69174.40300369
entropy T*S EENTRO = -0.01923954
eigenvalues EBANDS = -2130.90135578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.37986405 eV
energy without entropy = -382.36062450 energy(sigma->0) = -382.37345086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16258
total energy-change (2. order) :-0.2222451E+01 (-0.4713489E-01)
number of electron 674.0000008 magnetization 5.8975883
augmentation part 200.1865500 magnetization 4.4073576
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.832878 electrons x Angstroem
Tr[quadrupol] -14465.694116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020294 eV
added-field ion interaction -79.060812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42406E+00 rms(broyden)= 0.42397E+00
rms(prec ) = 0.44337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
13.9744 2.5926 2.5926 2.0890 2.0890 2.1108 1.2343 1.2343 0.8689 0.8689
0.6600 0.6600 0.5457 0.5457 0.4751 0.4751 0.4593 0.4593 0.3886 0.3184
0.3184 0.2767 0.2767 0.1412 0.2359 0.2359 0.1955 0.1870 0.1804 0.1748
0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.57118680
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405081.60530424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.14827676
PAW double counting = 70625.81525333 -69005.01224128
entropy T*S EENTRO = 0.01521253
eigenvalues EBANDS = -2151.98238269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.60231462 eV
energy without entropy = -384.61752715 energy(sigma->0) = -384.60738546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14563
total energy-change (2. order) :-0.1036177E+01 (-0.1356526E-01)
number of electron 674.0000008 magnetization 4.9362169
augmentation part 200.2676517 magnetization 3.9428408
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.857152 electrons x Angstroem
Tr[quadrupol] -14466.702633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021494 eV
added-field ion interaction -73.692702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25554E+00 rms(broyden)= 0.25549E+00
rms(prec ) = 0.26720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
14.6851 2.5830 2.5830 2.1262 2.0425 2.0425 1.2500 1.2500 0.8623 0.8623
0.6539 0.6539 0.5456 0.5456 0.5714 0.4492 0.4492 0.4217 0.4217 0.3513
0.3513 0.1412 0.2973 0.2883 0.2759 0.2360 0.2402 0.1956 0.1870 0.1803
0.1462 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1279.93809666
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405057.76656882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.80430137
PAW double counting = 70558.03563520 -68937.63609843
entropy T*S EENTRO = 0.00982462
eigenvalues EBANDS = -2180.47136680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63849204 eV
energy without entropy = -385.64831666 energy(sigma->0) = -385.64176691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11682
total energy-change (2. order) :-0.2376598E+00 (-0.2449179E-02)
number of electron 674.0000008 magnetization 4.2768442
augmentation part 200.2871144 magnetization 3.5182918
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.883056 electrons x Angstroem
Tr[quadrupol] -14467.205595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022813 eV
added-field ion interaction -70.650375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24616E+00 rms(broyden)= 0.24615E+00
rms(prec ) = 0.26940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
16.7235 2.5534 2.5534 2.2339 2.2339 2.0012 1.3431 1.3431 0.9858 0.9858
0.7826 0.7826 0.5459 0.5459 0.6192 0.6192 0.4773 0.4773 0.4728 0.4728
0.3633 0.1412 0.3074 0.2919 0.2785 0.2544 0.2363 0.2363 0.1956 0.1870
0.1803 0.1462 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.97910479
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405056.42860817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.62998490
PAW double counting = 70538.79198679 -68918.39547760
entropy T*S EENTRO = 0.00670110
eigenvalues EBANDS = -2184.90752782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.87615183 eV
energy without entropy = -385.88285294 energy(sigma->0) = -385.87838553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12278
total energy-change (2. order) :-0.3171113E+00 (-0.3898957E-02)
number of electron 674.0000008 magnetization 2.9474633
augmentation part 200.3323072 magnetization 2.3556831
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.851741 electrons x Angstroem
Tr[quadrupol] -14467.022363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021224 eV
added-field ion interaction -65.603648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25917E+00 rms(broyden)= 0.25916E+00
rms(prec ) = 0.30445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
18.9050 2.6192 2.6192 2.2434 2.2434 1.7534 1.4984 1.4984 1.0485 1.0485
0.8017 0.8017 0.6579 0.6579 0.5460 0.5460 0.4755 0.4755 0.4682 0.4682
0.3930 0.3344 0.1412 0.3063 0.2875 0.2780 0.2518 0.2368 0.2368 0.1956
0.1870 0.1803 0.1462 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.02742040
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405037.44100911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.27025759
PAW double counting = 70567.53900477 -68947.56551400
entropy T*S EENTRO = 0.00456473
eigenvalues EBANDS = -2208.47567166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.19326312 eV
energy without entropy = -386.19782785 energy(sigma->0) = -386.19478469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11988
total energy-change (2. order) :-0.1082131E+00 (-0.3072251E-02)
number of electron 674.0000008 magnetization 2.4573326
augmentation part 200.3971071 magnetization 2.1336726
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.798874 electrons x Angstroem
Tr[quadrupol] -14466.671360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018671 eV
added-field ion interaction -56.764607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19138E+00 rms(broyden)= 0.19136E+00
rms(prec ) = 0.22485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
20.0911 2.4777 2.4777 2.3095 2.3095 1.7588 1.7588 1.5053 1.1304 1.1304
0.8525 0.8525 0.6653 0.6653 0.5460 0.5460 0.5537 0.4729 0.4729 0.4641
0.4641 0.3576 0.1412 0.3081 0.2964 0.2759 0.2710 0.2417 0.2359 0.2333
0.1956 0.1870 0.1803 0.1462 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.86901494
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -405005.29927504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.88460881
PAW double counting = 70599.27806191 -68979.97278316
entropy T*S EENTRO = 0.00277877
eigenvalues EBANDS = -2248.51156665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.30147625 eV
energy without entropy = -386.30425502 energy(sigma->0) = -386.30240251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.1815717E+00 (-0.1710829E-02)
number of electron 674.0000008 magnetization 2.2145978
augmentation part 200.4212471 magnetization 1.9761904
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.762966 electrons x Angstroem
Tr[quadrupol] -14466.298347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017030 eV
added-field ion interaction -51.936741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19642E+00 rms(broyden)= 0.19642E+00
rms(prec ) = 0.23874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3349
20.7149 2.2940 2.2940 2.3442 2.3442 2.0727 2.0727 1.3759 1.1844 1.1844
0.8817 0.8817 0.6855 0.6855 0.5459 0.5459 0.5901 0.4709 0.4709 0.4653
0.4653 0.3620 0.1412 0.3213 0.3066 0.2864 0.2801 0.2485 0.2361 0.2361
0.1462 0.1956 0.1870 0.1803 0.1726 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.69852150
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404985.55261781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.57080255
PAW double counting = 70618.82500668 -68999.82978913
entropy T*S EENTRO = 0.00220764
eigenvalues EBANDS = -2272.64486355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.48304796 eV
energy without entropy = -386.48525559 energy(sigma->0) = -386.48378384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10977
total energy-change (2. order) :-0.8981143E-01 (-0.1272902E-02)
number of electron 674.0000008 magnetization 2.1676870
augmentation part 200.4359172 magnetization 1.9679032
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.706045 electrons x Angstroem
Tr[quadrupol] -14465.466976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014584 eV
added-field ion interaction -48.061953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16869E+00 rms(broyden)= 0.16869E+00
rms(prec ) = 0.21577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
21.1851 2.3726 2.3726 2.2552 2.2552 2.1907 2.1907 1.3609 1.2110 1.2110
0.8952 0.8952 0.7108 0.7108 0.5459 0.5459 0.4708 0.4708 0.5510 0.5271
0.4744 0.4744 0.3587 0.1412 0.3120 0.2997 0.2792 0.2736 0.2484 0.2367
0.2367 0.1956 0.1870 0.1803 0.1462 0.1725 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.57575612
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404962.26460703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.35432206
PAW double counting = 70633.31606182 -69014.50302201
entropy T*S EENTRO = 0.00104274
eigenvalues EBANDS = -2299.50009725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.57285939 eV
energy without entropy = -386.57390213 energy(sigma->0) = -386.57320697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10794
total energy-change (2. order) :-0.5997899E-01 (-0.8027458E-03)
number of electron 674.0000008 magnetization 1.8139166
augmentation part 200.4445985 magnetization 1.6164209
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.635718 electrons x Angstroem
Tr[quadrupol] -14464.492632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011823 eV
added-field ion interaction -41.377916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12988E+00 rms(broyden)= 0.12988E+00
rms(prec ) = 0.16197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
21.4579 2.9050 2.9050 2.1537 2.1537 1.8046 1.8046 1.6559 1.1940 1.1940
0.9603 0.9603 0.7968 0.7968 0.5459 0.5459 0.6813 0.6136 0.4718 0.4718
0.4703 0.4703 0.3539 0.3465 0.1412 0.3058 0.2950 0.2738 0.2738 0.2455
0.2363 0.2363 0.1956 0.1870 0.1462 0.1803 0.1726 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.26255346
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404937.51131235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.17551185
PAW double counting = 70639.05530832 -69020.29237189
entropy T*S EENTRO = 0.00040479
eigenvalues EBANDS = -2330.77061671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.63283837 eV
energy without entropy = -386.63324316 energy(sigma->0) = -386.63297330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12132
total energy-change (2. order) :-0.1557983E+00 (-0.2132247E-02)
number of electron 674.0000008 magnetization 1.7705277
augmentation part 200.4517726 magnetization 1.6466126
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.474331 electrons x Angstroem
Tr[quadrupol] -14462.290141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006582 eV
added-field ion interaction -29.458283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11550E+00 rms(broyden)= 0.11549E+00
rms(prec ) = 0.14486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
21.3777 3.1635 3.1635 2.1752 2.1752 1.7200 1.7200 1.6610 1.1247 1.1247
0.9712 0.9712 0.9378 0.9378 0.5460 0.5460 0.6778 0.6778 0.4714 0.4714
0.5056 0.4671 0.4671 0.3720 0.1412 0.3147 0.3078 0.2968 0.2782 0.2675
0.2443 0.2364 0.2364 0.1956 0.1870 0.1803 0.1462 0.1726 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.18742781
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404886.44686743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.83199044
PAW double counting = 70613.83848583 -68994.87956180
entropy T*S EENTRO = -0.00016130
eigenvalues EBANDS = -2393.76763434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.78863663 eV
energy without entropy = -386.78847533 energy(sigma->0) = -386.78858286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.9191070E-01 (-0.9924008E-03)
number of electron 674.0000008 magnetization 1.8263522
augmentation part 200.4611673 magnetization 1.6943836
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.366348 electrons x Angstroem
Tr[quadrupol] -14460.670220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003926 eV
added-field ion interaction -21.658954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74970E-01 rms(broyden)= 0.74965E-01
rms(prec ) = 0.83456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
21.2554 3.3119 3.3119 2.1840 2.1840 1.7264 1.7264 1.5307 1.1743 1.1743
1.1026 1.1026 0.9223 0.9223 0.6678 0.6678 0.5460 0.5460 0.5803 0.4719
0.4719 0.4710 0.4710 0.4039 0.3511 0.1412 0.3140 0.3036 0.2789 0.2789
0.2494 0.2427 0.2357 0.2357 0.1956 0.1870 0.1803 0.1462 0.1726 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.98941186
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404850.47278862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.59455829
PAW double counting = 70621.58606897 -69002.64041441
entropy T*S EENTRO = -0.00092579
eigenvalues EBANDS = -2437.38414181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.88054733 eV
energy without entropy = -386.87962154 energy(sigma->0) = -386.88023874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11038
total energy-change (2. order) :-0.1240207E+00 (-0.6099832E-03)
number of electron 674.0000008 magnetization 1.5735227
augmentation part 200.4642261 magnetization 1.4010850
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.282229 electrons x Angstroem
Tr[quadrupol] -14459.200766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002330 eV
added-field ion interaction -16.685717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60331E-01 rms(broyden)= 0.60330E-01
rms(prec ) = 0.61450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
21.3848 3.4904 3.4904 2.2117 2.2117 1.8408 1.8408 1.6576 1.6576 1.1771
1.1771 0.8965 0.8965 0.8618 0.7595 0.7595 0.7489 0.5460 0.5460 0.5884
0.4725 0.4725 0.4685 0.4685 0.3619 0.3433 0.1412 0.3105 0.2909 0.2909
0.2770 0.2635 0.2442 0.2363 0.2363 0.1956 0.1870 0.1803 0.1462 0.1726
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.96424492
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404820.60845511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36894650
PAW double counting = 70636.87037077 -69017.91468485
entropy T*S EENTRO = -0.00075052
eigenvalues EBANDS = -2472.13192388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.00456801 eV
energy without entropy = -387.00381749 energy(sigma->0) = -387.00431783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11989
total energy-change (2. order) :-0.1647994E+00 (-0.1069598E-02)
number of electron 674.0000008 magnetization 0.8409124
augmentation part 200.4748930 magnetization 0.6640812
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.189619 electrons x Angstroem
Tr[quadrupol] -14457.412571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001052 eV
added-field ion interaction -10.644743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55319E-01 rms(broyden)= 0.55317E-01
rms(prec ) = 0.62509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
21.7603 3.6891 3.6891 2.2449 2.2449 1.9477 1.9477 1.8866 1.8866 1.1487
1.1487 0.9858 0.9858 0.9081 0.9081 0.7185 0.7185 0.5460 0.5460 0.5843
0.4723 0.4723 0.4689 0.4689 0.4434 0.3676 0.1412 0.3243 0.3054 0.2970
0.2767 0.2767 0.2547 0.2439 0.2362 0.2362 0.1956 0.1870 0.1803 0.1462
0.1726 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.00649799
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404783.48544429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09658633
PAW double counting = 70651.71727761 -69032.72040340
entropy T*S EENTRO = -0.00081669
eigenvalues EBANDS = -2515.23074910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.16936739 eV
energy without entropy = -387.16855070 energy(sigma->0) = -387.16909516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12440
total energy-change (2. order) :-0.9827368E-01 (-0.1410082E-02)
number of electron 674.0000008 magnetization 0.4925538
augmentation part 200.4956935 magnetization 0.4094249
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.091440 electrons x Angstroem
Tr[quadrupol] -14455.493571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction -5.133232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60594E-01 rms(broyden)= 0.60590E-01
rms(prec ) = 0.75936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
21.7965 4.4765 2.9744 2.2422 2.2422 2.0778 2.0778 1.6893 1.6893 1.3353
1.3353 1.1337 1.1337 0.8920 0.8920 0.7284 0.7284 0.5460 0.5460 0.5817
0.5817 0.4723 0.4723 0.4690 0.4690 0.3610 0.3610 0.1412 0.3119 0.2986
0.2986 0.2780 0.2713 0.2512 0.2430 0.2363 0.2363 0.1956 0.1870 0.1462
0.1803 0.1726 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.51881592
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404742.52168316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87828341
PAW double counting = 70654.92179233 -69035.89040191
entropy T*S EENTRO = -0.00151590
eigenvalues EBANDS = -2561.62061591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.26764107 eV
energy without entropy = -387.26612517 energy(sigma->0) = -387.26713577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11073
total energy-change (2. order) :-0.8325785E-01 (-0.3729775E-03)
number of electron 674.0000008 magnetization 0.3928800
augmentation part 200.4951566 magnetization 0.3732780
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.085681 electrons x Angstroem
Tr[quadrupol] -14455.292579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -4.809906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38744E-01 rms(broyden)= 0.38739E-01
rms(prec ) = 0.42543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
21.7997 5.8643 2.4687 2.4687 2.2270 2.2270 2.2808 1.6118 1.6118 1.4823
1.4823 1.1148 1.1148 0.8854 0.8854 0.7431 0.7431 0.5460 0.5460 0.6348
0.4724 0.4724 0.5494 0.5494 0.4686 0.4686 0.3716 0.3445 0.1412 0.3088
0.3008 0.2877 0.2772 0.2669 0.2503 0.2428 0.2362 0.2362 0.1956 0.1870
0.1462 0.1803 0.1726 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.84217203
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404738.17427607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.79487852
PAW double counting = 70651.85025323 -69032.81681552
entropy T*S EENTRO = -0.00176309
eigenvalues EBANDS = -2566.29303218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.35089892 eV
energy without entropy = -387.34913583 energy(sigma->0) = -387.35031123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.7622064E-01 (-0.4416163E-03)
number of electron 674.0000008 magnetization 0.0363490
augmentation part 200.4970163 magnetization 0.0296464
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.053663 electrons x Angstroem
Tr[quadrupol] -14454.557466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -3.012537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51804E-01 rms(broyden)= 0.51801E-01
rms(prec ) = 0.65007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
22.4160 6.1163 2.0402 2.0402 2.3396 2.0137 2.0137 1.9510 1.3560 1.3560
1.0437 1.0437 0.9826 0.9826 0.7247 0.7247 0.5840 0.4696 0.4696 0.4979
0.4979 0.0893 0.3708 0.3708 0.1463 0.3263 0.3147 0.2941 0.2941 0.1679
0.1727 0.1803 0.1867 0.1957 0.2789 0.2617 0.2364 0.2364 0.2463 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.63967166
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404724.26952343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68823037
PAW double counting = 70664.86074524 -69045.89769059
entropy T*S EENTRO = -0.00223953
eigenvalues EBANDS = -2581.89399745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.42711956 eV
energy without entropy = -387.42488003 energy(sigma->0) = -387.42637305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12525
total energy-change (2. order) :-0.5381519E-01 (-0.9572992E-03)
number of electron 674.0000008 magnetization 0.0202383
augmentation part 200.4861950 magnetization 0.0874515
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.143498 electrons x Angstroem
Tr[quadrupol] -14455.429639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000602 eV
added-field ion interaction -7.627508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23910E-01 rms(broyden)= 0.23900E-01
rms(prec ) = 0.27664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
22.3636 6.9016 2.5732 2.0568 2.0568 2.1222 1.9709 1.9709 1.3494 1.3494
1.0482 1.0482 1.1040 0.8396 0.8396 0.6236 0.6236 0.6016 0.4707 0.4707
0.5046 0.5046 0.0890 0.3791 0.3582 0.1462 0.3218 0.3094 0.2920 0.2920
0.1679 0.1727 0.1802 0.1867 0.1957 0.2771 0.2603 0.2364 0.2364 0.2413
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.02418232
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404744.58374498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.73729794
PAW double counting = 70659.19312248 -69040.20891562
entropy T*S EENTRO = -0.00116471
eigenvalues EBANDS = -2557.08939634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.48093475 eV
energy without entropy = -387.47977004 energy(sigma->0) = -387.48054651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.4129726E-01 (-0.2658504E-03)
number of electron 674.0000008 magnetization 0.0400099
augmentation part 200.4819167 magnetization 0.0967231
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.148829 electrons x Angstroem
Tr[quadrupol] -14455.286104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000648 eV
added-field ion interaction -7.466811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21248E-01 rms(broyden)= 0.21246E-01
rms(prec ) = 0.24777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
22.2347 7.8142 2.9619 2.0647 2.0647 2.0152 2.0152 2.0364 1.3402 1.3402
1.2300 1.0541 1.0541 0.9360 0.9360 0.6998 0.6998 0.5917 0.4719 0.4719
0.5022 0.5022 0.0890 0.3985 0.3789 0.3476 0.1462 0.3122 0.3122 0.2901
0.2901 0.1727 0.1679 0.1803 0.1867 0.1957 0.2753 0.2593 0.2364 0.2364
0.2462 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.18483382
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404743.57205560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71857873
PAW double counting = 70660.65782865 -69041.65184204
entropy T*S EENTRO = -0.00098015
eigenvalues EBANDS = -2558.30627959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.52223202 eV
energy without entropy = -387.52125187 energy(sigma->0) = -387.52190530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11758
total energy-change (2. order) :-0.4159483E-01 (-0.3210305E-03)
number of electron 674.0000008 magnetization 0.0487818
augmentation part 200.4783367 magnetization 0.0816372
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.155743 electrons x Angstroem
Tr[quadrupol] -14455.128410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000710 eV
added-field ion interaction -8.278378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19069E-01 rms(broyden)= 0.19068E-01
rms(prec ) = 0.21406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
22.0979 8.6962 3.1131 2.0667 2.0667 2.1465 2.0832 2.0832 1.3480 1.3480
1.2801 1.0518 1.0518 1.0134 1.0134 0.7369 0.7369 0.5843 0.4702 0.4702
0.5036 0.5036 0.5069 0.0888 0.1461 0.3775 0.3616 0.1679 0.1727 0.1802
0.1867 0.1957 0.3180 0.3180 0.2910 0.2910 0.2856 0.2691 0.2597 0.2364
0.2364 0.2459 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.37320501
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404743.76032417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.70468393
PAW double counting = 70661.15018085 -69042.12492980
entropy T*S EENTRO = -0.00081753
eigenvalues EBANDS = -2557.35350928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.56382684 eV
energy without entropy = -387.56300931 energy(sigma->0) = -387.56355433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11624
total energy-change (2. order) :-0.3727131E-01 (-0.1995285E-03)
number of electron 674.0000008 magnetization 0.0606370
augmentation part 200.4782963 magnetization 0.0793911
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.158112 electrons x Angstroem
Tr[quadrupol] -14455.006500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000731 eV
added-field ion interaction -8.876029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14417E-01 rms(broyden)= 0.14417E-01
rms(prec ) = 0.16112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4407
22.0129 9.4582 3.0430 2.0601 2.0601 2.4264 2.0974 2.0974 1.3700 1.3700
1.2792 1.0440 1.0440 1.0401 1.0401 0.7901 0.7901 0.5817 0.5817 0.4700
0.4700 0.5084 0.5084 0.0883 0.4063 0.3862 0.3532 0.1464 0.3152 0.3152
0.2907 0.2907 0.1679 0.1727 0.1802 0.1867 0.1957 0.2767 0.2620 0.2529
0.2363 0.2363 0.2407 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.77553180
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404743.19358565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.67547685
PAW double counting = 70661.19245782 -69042.17522308
entropy T*S EENTRO = -0.00096316
eigenvalues EBANDS = -2557.32247690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.60109815 eV
energy without entropy = -387.60013499 energy(sigma->0) = -387.60077710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.3910513E-01 (-0.1033708E-03)
number of electron 674.0000008 magnetization 0.0137767
augmentation part 200.4797190 magnetization 0.0210657
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.159366 electrons x Angstroem
Tr[quadrupol] -14454.923320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000743 eV
added-field ion interaction -8.946436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11380E-01 rms(broyden)= 0.11380E-01
rms(prec ) = 0.13687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
17.1946 9.6324 2.6794 2.4831 1.7132 1.7132 1.5911 1.5911 1.4369 1.4369
1.0130 1.0130 0.8754 0.8754 0.6919 0.6023 0.6023 0.6035 0.4946 0.4946
0.3376 0.3376 0.3880 0.3697 0.1466 0.3446 0.1677 0.1712 0.1817 0.1817
0.1942 0.3144 0.3073 0.2184 0.2891 0.2760 0.2362 0.2466 0.2479 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.70511382
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404742.01937514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63184763
PAW double counting = 70661.92546846 -69042.93141167
entropy T*S EENTRO = -0.00112424
eigenvalues EBANDS = -2558.39840631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.64020328 eV
energy without entropy = -387.63907904 energy(sigma->0) = -387.63982854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11258
total energy-change (2. order) :-0.5404622E-01 (-0.6295060E-04)
number of electron 674.0000008 magnetization 0.0278700
augmentation part 200.4813878 magnetization 0.0390195
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.168571 electrons x Angstroem
Tr[quadrupol] -14454.920062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000831 eV
added-field ion interaction -9.966136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11211E-01 rms(broyden)= 0.11211E-01
rms(prec ) = 0.14899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
16.9111 10.3246 3.0598 2.4557 1.7643 1.7643 1.5705 1.5705 1.3962 1.3241
1.0120 1.0120 1.0997 0.7811 0.7811 0.6258 0.6026 0.6026 0.5017 0.5017
0.4514 0.3323 0.3323 0.3958 0.3677 0.3445 0.1458 0.1671 0.1697 0.1779
0.1779 0.1947 0.3097 0.3097 0.2911 0.2192 0.2760 0.2362 0.2471 0.2471
0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.68532561
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404742.69549782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.57697532
PAW double counting = 70656.33581844 -69037.34203493
entropy T*S EENTRO = -0.00119482
eigenvalues EBANDS = -2556.70132545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.69424950 eV
energy without entropy = -387.69305468 energy(sigma->0) = -387.69385123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9855
total energy-change (2. order) :-0.2934354E-01 (-0.1920531E-04)
number of electron 674.0000008 magnetization -0.0203396
augmentation part 200.4815586 magnetization -0.0162207
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.172989 electrons x Angstroem
Tr[quadrupol] -14454.943188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000875 eV
added-field ion interaction -10.227293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63739E-02 rms(broyden)= 0.63735E-02
rms(prec ) = 0.82231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
16.9381 10.8369 3.5770 2.4432 1.7527 1.7527 1.5770 1.5770 1.5548 1.4214
1.2202 1.0110 1.0110 0.8578 0.8578 0.6464 0.6063 0.6063 0.5456 0.5150
0.5150 0.3149 0.3149 0.3997 0.3696 0.1470 0.3494 0.1673 0.1703 0.1793
0.1793 0.1940 0.3277 0.3085 0.3010 0.2913 0.2204 0.2759 0.2362 0.2471
0.2471 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.42412452
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404743.47741363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55253260
PAW double counting = 70655.28230232 -69036.28761081
entropy T*S EENTRO = -0.00116696
eigenvalues EBANDS = -2555.66404526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.72359304 eV
energy without entropy = -387.72242608 energy(sigma->0) = -387.72320405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9840
total energy-change (2. order) :-0.2530979E-01 (-0.1794588E-04)
number of electron 674.0000008 magnetization -0.0407217
augmentation part 200.4820810 magnetization -0.0304786
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.180091 electrons x Angstroem
Tr[quadrupol] -14454.995155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000949 eV
added-field ion interaction -10.647186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54121E-02 rms(broyden)= 0.54110E-02
rms(prec ) = 0.65041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
16.9396 11.2567 4.0576 2.4533 1.7966 1.7966 1.5849 1.5849 1.6083 1.4518
1.2757 1.0100 1.0100 0.9057 0.9057 0.6371 0.6371 0.6129 0.6129 0.5378
0.4834 0.4834 0.3059 0.3059 0.3871 0.3710 0.1476 0.3464 0.1675 0.1713
0.1801 0.1858 0.1914 0.2192 0.3172 0.3083 0.2880 0.2880 0.2759 0.2470
0.2470 0.2368 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.00415728
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404744.48712930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52752730
PAW double counting = 70651.27438805 -69032.27548466
entropy T*S EENTRO = -0.00116534
eigenvalues EBANDS = -2554.23888032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.74890283 eV
energy without entropy = -387.74773749 energy(sigma->0) = -387.74851438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8769
total energy-change (2. order) :-0.7257202E-02 (-0.7268221E-05)
number of electron 674.0000008 magnetization -0.0151170
augmentation part 200.4821908 magnetization -0.0017186
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.186449 electrons x Angstroem
Tr[quadrupol] -14455.054978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001017 eV
added-field ion interaction -11.023064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43882E-02 rms(broyden)= 0.43871E-02
rms(prec ) = 0.49277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
16.8318 11.7638 4.3795 2.4503 1.7886 1.7886 1.6141 1.6141 1.6422 1.6422
1.3498 1.1124 1.0045 1.0045 0.7973 0.7973 0.6612 0.5997 0.5997 0.5235
0.5235 0.5160 0.3054 0.3054 0.3930 0.1480 0.1675 0.1715 0.1802 0.1900
0.1900 0.3706 0.3543 0.3434 0.3103 0.3103 0.2184 0.2878 0.2822 0.2758
0.2469 0.2469 0.2369 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.62821195
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404745.67778029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52092336
PAW double counting = 70648.64847424 -69029.64727339
entropy T*S EENTRO = -0.00114236
eigenvalues EBANDS = -2552.67525770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.75616003 eV
energy without entropy = -387.75501768 energy(sigma->0) = -387.75577925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8070
total energy-change (2. order) :-0.2148056E-02 (-0.4549115E-05)
number of electron 674.0000008 magnetization 0.0025555
augmentation part 200.4814977 magnetization 0.0099871
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.191881 electrons x Angstroem
Tr[quadrupol] -14454.846556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001077 eV
added-field ion interaction -16.496801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30860E-02 rms(broyden)= 0.30855E-02
rms(prec ) = 0.36275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
12.0746 12.0746 4.5073 2.4362 1.8715 1.8715 1.9078 1.5711 1.5711 1.1001
1.1001 0.9621 0.9621 0.8224 0.8224 0.6302 0.6302 0.5605 0.5605 0.4375
0.2716 0.2716 0.4102 0.3779 0.1447 0.3482 0.3353 0.1677 0.1724 0.1801
0.1967 0.3126 0.2993 0.2162 0.2777 0.2705 0.2455 0.2425 0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.15441405
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404746.89144094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52170593
PAW double counting = 70648.34127761 -69029.33877349
entropy T*S EENTRO = -0.00114468
eigenvalues EBANDS = -2545.99203074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.75830809 eV
energy without entropy = -387.75716341 energy(sigma->0) = -387.75792653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7186
total energy-change (2. order) :-0.7180077E-03 (-0.2071002E-05)
number of electron 674.0000008 magnetization 0.0091293
augmentation part 200.4812619 magnetization 0.0121118
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.194595 electrons x Angstroem
Tr[quadrupol] -14454.755107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001108 eV
added-field ion interaction -19.052481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23079E-02 rms(broyden)= 0.23075E-02
rms(prec ) = 0.24648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
11.9944 11.9944 4.9058 2.4279 1.8945 1.8945 1.9441 1.5654 1.5654 1.3297
1.1469 0.9429 0.9429 0.8003 0.8003 0.7176 0.7176 0.6095 0.5103 0.4091
0.4091 0.2750 0.2750 0.3938 0.1447 0.3702 0.3468 0.1677 0.1725 0.1800
0.1976 0.3128 0.2993 0.3059 0.2159 0.2769 0.2614 0.2425 0.2425 0.2429
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.59870388
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404747.53497151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52272456
PAW double counting = 70648.68166554 -69029.67834569
entropy T*S EENTRO = -0.00114315
eigenvalues EBANDS = -2542.79534390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.75902610 eV
energy without entropy = -387.75788295 energy(sigma->0) = -387.75864505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6768
total energy-change (2. order) :-0.4820353E-03 (-0.1154401E-05)
number of electron 674.0000008 magnetization 0.0064072
augmentation part 200.4813456 magnetization 0.0074341
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.197445 electrons x Angstroem
Tr[quadrupol] -14454.723362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001141 eV
added-field ion interaction -20.509763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20234E-02 rms(broyden)= 0.20230E-02
rms(prec ) = 0.21252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
12.0084 12.0084 4.9801 2.4492 2.2391 1.9048 1.9048 1.6179 1.6179 1.2347
1.2347 0.9489 0.9489 0.9769 0.7991 0.7991 0.6816 0.5896 0.4768 0.4768
0.4959 0.4303 0.3811 0.1450 0.2713 0.2713 0.3494 0.3453 0.1677 0.1723
0.1800 0.1977 0.3131 0.2984 0.2253 0.2547 0.2547 0.2769 0.2410 0.2453
0.2489 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.14138923
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.16831937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52330575
PAW double counting = 70648.76094596 -69029.75789291
entropy T*S EENTRO = -0.00113539
eigenvalues EBANDS = -2540.70548557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.75950813 eV
energy without entropy = -387.75837275 energy(sigma->0) = -387.75912967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6404
total energy-change (2. order) :-0.4530643E-03 (-0.4500348E-06)
number of electron 674.0000008 magnetization 0.0104660
augmentation part 200.4816706 magnetization 0.0111876
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.198593 electrons x Angstroem
Tr[quadrupol] -14454.697984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001154 eV
added-field ion interaction -21.221479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16118E-02 rms(broyden)= 0.16114E-02
rms(prec ) = 0.16718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
12.0657 12.0657 5.0080 2.5100 2.3125 1.8975 1.8975 1.6791 1.6791 1.3299
1.3299 0.9601 0.9601 0.9752 0.7976 0.7976 0.6505 0.5518 0.5518 0.5404
0.4655 0.4655 0.3953 0.2823 0.2823 0.1455 0.3649 0.3482 0.1677 0.1723
0.1799 0.1927 0.3225 0.3130 0.2204 0.2918 0.2765 0.2651 0.2651 0.2465
0.2465 0.2402 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.42965971
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.23672640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52221047
PAW double counting = 70648.99571661 -69029.99221462
entropy T*S EENTRO = -0.00113061
eigenvalues EBANDS = -2539.92516051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.75996120 eV
energy without entropy = -387.75883059 energy(sigma->0) = -387.75958433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6597
total energy-change (2. order) :-0.3336638E-03 (-0.6378884E-06)
number of electron 674.0000008 magnetization 0.0082244
augmentation part 200.4819642 magnetization 0.0073283
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.196576 electrons x Angstroem
Tr[quadrupol] -14455.270626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001130 eV
added-field ion interaction -9.862261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26378E-02 rms(broyden)= 0.26373E-02
rms(prec ) = 0.37565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
12.3820 12.3820 5.0142 2.6367 2.3334 1.8737 1.8737 1.6616 1.6616 1.3775
1.3775 0.9698 0.9698 0.9708 0.8662 0.8662 0.5441 0.5441 0.6553 0.5928
0.5928 0.5614 0.0734 0.4569 0.3963 0.1455 0.3653 0.1675 0.1800 0.1724
0.3470 0.2019 0.3120 0.3120 0.3132 0.2902 0.2902 0.2792 0.2658 0.2387
0.2387 0.2408 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.78890064
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.32975453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52151235
PAW double counting = 70649.58928805 -69030.58529998
entropy T*S EENTRO = -0.00114702
eigenvalues EBANDS = -2551.19147852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76029486 eV
energy without entropy = -387.75914784 energy(sigma->0) = -387.75991252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3807
total energy-change (2. order) :-0.8063542E-04 (-0.1176005E-06)
number of electron 674.0000008 magnetization 0.0104907
augmentation part 200.4819038 magnetization 0.0101316
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.196064 electrons x Angstroem
Tr[quadrupol] -14455.536505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001125 eV
added-field ion interaction -4.571744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16075E-02 rms(broyden)= 0.16070E-02
rms(prec ) = 0.22208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
10.7584 4.8761 4.8761 3.0144 2.4277 2.4277 1.5297 1.5297 1.3240 1.3240
0.9444 0.9444 1.0662 0.9505 0.9505 0.6861 0.6861 0.6031 0.5508 0.0959
0.4486 0.4486 0.1418 0.3916 0.1676 0.1726 0.3592 0.3592 0.2092 0.3178
0.3092 0.3092 0.2727 0.2727 0.2772 0.2645 0.2329 0.2423 0.2423 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.07942390
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.28806557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52092505
PAW double counting = 70649.73810205 -69030.73399236
entropy T*S EENTRO = -0.00114472
eigenvalues EBANDS = -2556.52330799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76037550 eV
energy without entropy = -387.75923077 energy(sigma->0) = -387.75999392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5663
total energy-change (2. order) :-0.9269787E-04 (-0.2290316E-06)
number of electron 674.0000008 magnetization 0.0125870
augmentation part 200.4815071 magnetization 0.0115400
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.197387 electrons x Angstroem
Tr[quadrupol] -14455.663220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001140 eV
added-field ion interaction -2.246859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12240E-02 rms(broyden)= 0.12230E-02
rms(prec ) = 0.14855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
10.7848 5.0162 5.0162 3.2864 2.1996 2.1996 1.4701 1.4701 1.5521 1.5521
1.1393 1.1393 0.9399 0.9399 0.9194 0.7106 0.6955 0.5921 0.0553 0.5377
0.4506 0.4506 0.1400 0.1677 0.1726 0.3874 0.3618 0.3618 0.2013 0.3505
0.2514 0.2514 0.3125 0.3125 0.2756 0.2756 0.2838 0.2386 0.2421 0.2476
0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40429348
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.40875776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52090840
PAW double counting = 70650.10805307 -69031.10468265
entropy T*S EENTRO = -0.00114093
eigenvalues EBANDS = -2558.72682595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76046819 eV
energy without entropy = -387.75932727 energy(sigma->0) = -387.76008789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5567
total energy-change (2. order) :-0.1760199E-03 (-0.2628395E-06)
number of electron 674.0000008 magnetization 0.0151733
augmentation part 200.4812927 magnetization 0.0132977
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.198966 electrons x Angstroem
Tr[quadrupol] -14455.736989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001158 eV
added-field ion interaction -1.077553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18132E-02 rms(broyden)= 0.18126E-02
rms(prec ) = 0.25371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
10.8648 5.0710 5.0710 3.4255 2.1236 2.1236 1.5378 1.5378 1.5733 1.5733
1.3087 0.9665 0.9665 1.0793 0.8825 0.7360 0.6807 0.5668 0.5668 0.0455
0.4545 0.4545 0.1414 0.4125 0.3943 0.1676 0.1730 0.1707 0.3549 0.3549
0.2155 0.2805 0.2805 0.3175 0.3175 0.3115 0.2780 0.2717 0.2422 0.2485
0.2473 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57358135
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.61476132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52109832
PAW double counting = 70650.45374974 -69031.45088880
entropy T*S EENTRO = -0.00113171
eigenvalues EBANDS = -2559.68997595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76064421 eV
energy without entropy = -387.75951250 energy(sigma->0) = -387.76026698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5064
total energy-change (2. order) :-0.1576446E-03 (-0.2264854E-06)
number of electron 674.0000008 magnetization 0.0089621
augmentation part 200.4811697 magnetization 0.0061986
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.200305 electrons x Angstroem
Tr[quadrupol] -14455.747455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001174 eV
added-field ion interaction -1.084800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21912E-02 rms(broyden)= 0.21908E-02
rms(prec ) = 0.31640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
11.0363 5.2188 5.2188 3.4138 2.2149 2.2149 1.6935 1.6935 1.4425 1.4425
1.3756 1.1070 0.9327 0.9327 0.7751 0.7751 0.6620 0.6620 0.6658 0.0559
0.5177 0.5177 0.4851 0.1411 0.1676 0.1706 0.1726 0.3868 0.3675 0.3675
0.2101 0.2879 0.2879 0.3195 0.3195 0.3129 0.2897 0.2774 0.2375 0.2530
0.2403 0.2449 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56631834
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.76035953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52120963
PAW double counting = 70650.78518193 -69031.78260810
entropy T*S EENTRO = -0.00112960
eigenvalues EBANDS = -2559.53709869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76080186 eV
energy without entropy = -387.75967226 energy(sigma->0) = -387.76042533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.2121342E-03 (-0.1198040E-06)
number of electron 674.0000008 magnetization 0.0038015
augmentation part 200.4814014 magnetization 0.0022257
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.200837 electrons x Angstroem
Tr[quadrupol] -14455.725026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001180 eV
added-field ion interaction -1.686905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11511E-02 rms(broyden)= 0.11503E-02
rms(prec ) = 0.16448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
11.0695 5.2441 5.2441 3.5468 2.5856 2.5856 1.8692 1.6420 1.3619 1.3619
1.3137 0.9268 0.9268 0.9873 0.9305 0.9305 0.8195 0.6213 0.6213 0.5610
0.5610 0.0590 0.4390 0.4390 0.1393 0.3784 0.3616 0.3616 0.1678 0.1700
0.1726 0.1919 0.2814 0.2814 0.3266 0.3121 0.3010 0.2804 0.2738 0.2338
0.2409 0.2453 0.2473 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96420760
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.82131141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52087082
PAW double counting = 70650.75754278 -69031.75489113
entropy T*S EENTRO = -0.00113392
eigenvalues EBANDS = -2558.87398290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76101399 eV
energy without entropy = -387.75988007 energy(sigma->0) = -387.76063602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4241
total energy-change (2. order) :-0.1965388E-03 (-0.1401414E-06)
number of electron 674.0000008 magnetization 0.0040332
augmentation part 200.4815681 magnetization 0.0034929
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.201319 electrons x Angstroem
Tr[quadrupol] -14455.699142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001186 eV
added-field ion interaction -2.291617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53035E-03 rms(broyden)= 0.52879E-03
rms(prec ) = 0.72409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1601
11.0910 5.0335 5.0335 2.5046 2.5046 1.8375 1.8375 1.3594 1.3067 1.3067
0.9664 0.9664 0.9644 0.8706 0.6874 0.6874 0.6664 0.6066 0.5462 0.0741
0.3924 0.3924 0.3748 0.3748 0.3626 0.3416 0.1678 0.1746 0.1706 0.1921
0.3162 0.3083 0.2166 0.2224 0.2822 0.2753 0.2397 0.2466 0.2515 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35949009
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.83357254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52050939
PAW double counting = 70650.72176646 -69031.71899969
entropy T*S EENTRO = -0.00113390
eigenvalues EBANDS = -2558.25695450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76121053 eV
energy without entropy = -387.76007663 energy(sigma->0) = -387.76083256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4292
total energy-change (2. order) :-0.1396464E-03 (-0.1638032E-06)
number of electron 674.0000008 magnetization 0.0028218
augmentation part 200.4815594 magnetization 0.0021949
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.201941 electrons x Angstroem
Tr[quadrupol] -14455.671226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001193 eV
added-field ion interaction -2.901222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25784E-03 rms(broyden)= 0.25463E-03
rms(prec ) = 0.32267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
11.3016 5.0950 5.0950 2.6936 2.6936 1.8960 1.8960 1.3958 1.3194 1.3194
0.9304 0.9304 0.9644 0.8808 0.6731 0.6731 0.7085 0.5752 0.5752 0.5859
0.0603 0.4667 0.3877 0.3877 0.3599 0.3473 0.1678 0.1731 0.1713 0.3217
0.3140 0.3072 0.2068 0.2197 0.2197 0.2820 0.2747 0.2416 0.2536 0.2494
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.74987745
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.83726875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52039992
PAW double counting = 70650.86810385 -69031.86544659
entropy T*S EENTRO = -0.00113289
eigenvalues EBANDS = -2557.64356733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76135018 eV
energy without entropy = -387.76021728 energy(sigma->0) = -387.76097255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3333
total energy-change (2. order) :-0.9459573E-04 (-0.5698298E-07)
number of electron 674.0000008 magnetization 0.0001483
augmentation part 200.4816019 magnetization -0.0002833
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.202289 electrons x Angstroem
Tr[quadrupol] -14455.642704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001197 eV
added-field ion interaction -3.509778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23185E-03 rms(broyden)= 0.22838E-03
rms(prec ) = 0.29897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
11.3281 5.0709 5.0709 2.7964 2.7964 1.9523 1.9523 1.3872 1.3157 1.3157
0.9407 0.9407 0.9767 0.9268 0.8102 0.6890 0.6890 0.6211 0.6211 0.0586
0.5815 0.4339 0.4339 0.1678 0.1710 0.1733 0.3796 0.3796 0.3667 0.2077
0.2077 0.3309 0.3234 0.3140 0.2939 0.2297 0.2838 0.2733 0.2520 0.2455
0.2467 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14131699
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.85143963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52034924
PAW double counting = 70650.78815224 -69031.78548252
entropy T*S EENTRO = -0.00113330
eigenvalues EBANDS = -2557.02089195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76144477 eV
energy without entropy = -387.76031148 energy(sigma->0) = -387.76106701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.7155224E-04 (-0.6103828E-07)
number of electron 674.0000008 magnetization -0.0012442
augmentation part 200.4816108 magnetization -0.0010787
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.202702 electrons x Angstroem
Tr[quadrupol] -14455.611905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001202 eV
added-field ion interaction -4.121725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17946E-03 rms(broyden)= 0.17511E-03
rms(prec ) = 0.20692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
11.4643 5.3449 5.3449 3.6718 2.4020 2.4020 1.6869 1.6869 1.3609 1.1860
1.1860 0.9516 0.9516 0.9154 0.7960 0.7960 0.8007 0.6201 0.6201 0.5584
0.0652 0.4796 0.4533 0.3981 0.3830 0.3715 0.3645 0.1678 0.1712 0.1731
0.2019 0.3350 0.3216 0.3141 0.2165 0.2373 0.2373 0.2839 0.2762 0.2463
0.2520 0.2505 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.52936575
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.82334880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52015032
PAW double counting = 70650.74412291 -69031.74158493
entropy T*S EENTRO = -0.00113318
eigenvalues EBANDS = -2556.43677255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76151633 eV
energy without entropy = -387.76038314 energy(sigma->0) = -387.76113860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) :-0.5705708E-04 (-0.7587690E-07)
number of electron 674.0000008 magnetization -0.0014208
augmentation part 200.4816244 magnetization -0.0009114
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.203192 electrons x Angstroem
Tr[quadrupol] -14455.582887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001208 eV
added-field ion interaction -4.737953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17221E-03 rms(broyden)= 0.16766E-03
rms(prec ) = 0.19789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
11.6534 5.4859 5.4859 4.3514 2.4613 2.4613 1.6870 1.6870 1.4067 1.2127
1.2127 0.9638 0.9638 0.9265 0.8072 0.7515 0.7515 0.6786 0.6786 0.5598
0.5598 0.0630 0.4315 0.4315 0.3783 0.3783 0.3642 0.1678 0.1701 0.1730
0.1858 0.3389 0.3276 0.2120 0.3104 0.3064 0.2874 0.2761 0.2305 0.2451
0.2526 0.2526 0.2488 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.91313157
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.82725328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52008097
PAW double counting = 70650.71739971 -69031.71491321
entropy T*S EENTRO = -0.00113179
eigenvalues EBANDS = -2555.81657151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76157338 eV
energy without entropy = -387.76044159 energy(sigma->0) = -387.76119612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3089
total energy-change (2. order) :-0.2754745E-04 (-0.4544532E-07)
number of electron 674.0000008 magnetization 0.0001665
augmentation part 200.4816264 magnetization 0.0006850
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.203485 electrons x Angstroem
Tr[quadrupol] -14455.552855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001211 eV
added-field ion interaction -5.351898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10732E-03 rms(broyden)= 0.10002E-03
rms(prec ) = 0.10494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
11.3276 4.8566 3.4575 3.1059 2.5817 1.9517 1.3931 1.3931 1.3076 1.3076
1.1002 1.1002 0.8816 0.7840 0.7174 0.0484 0.6069 0.6069 0.5798 0.5798
0.4359 0.4359 0.4150 0.3697 0.3697 0.1675 0.1707 0.1856 0.3453 0.3297
0.3032 0.3032 0.2181 0.2255 0.2817 0.2710 0.2664 0.2394 0.2487 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.29918302
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.82720560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52007025
PAW double counting = 70650.71154787 -69031.70908407
entropy T*S EENTRO = -0.00113209
eigenvalues EBANDS = -2555.20266448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76160093 eV
energy without entropy = -387.76046884 energy(sigma->0) = -387.76122357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) : 0.4722824E-07 (-0.1432002E-07)
number of electron 674.0000008 magnetization 0.0001665
augmentation part 200.4816264 magnetization 0.0006850
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.203638 electrons x Angstroem
Tr[quadrupol] -14455.521801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001213 eV
added-field ion interaction -5.963513 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.68756681
Ewald energy TEWEN = 354884.49705085
-Hartree energ DENC = -404748.82704733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52015144
PAW double counting = 70650.72278844 -69031.72028298
entropy T*S EENTRO = -0.00113249
eigenvalues EBANDS = -2554.59132893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76160088 eV
energy without entropy = -387.76046839 energy(sigma->0) = -387.76122339
--------------------------------------------------------------------------------------------------------
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 -73.8420 2 -73.8346 3 -73.8412 4 -73.8342 5 -73.8353
6 -73.8300 7 -73.8351 8 -73.8345 9 -73.8347 10 -73.8381
11 -73.8428 12 -73.8391 13 -73.8357 14 -73.8388 15 -73.8361
16 -73.8371 17 -74.3446 18 -74.3383 19 -74.3402 20 -74.3199
21 -74.3395 22 -74.3272 23 -74.3364 24 -74.3435 25 -74.3304
26 -74.3322 27 -74.3214 28 -74.3238 29 -74.3467 30 -74.3480
31 -74.3276 32 -74.3486 33 -74.3049 34 -74.2742 35 -74.3274
36 -74.3130 37 -74.3092 38 -74.3098 39 -74.3100 40 -74.3138
41 -74.3064 42 -74.2892 43 -74.2999 44 -74.3136 45 -74.2940
46 -74.3086 47 -74.3292 48 -74.3121 49 -73.8023 50 -73.7823
51 -73.7846 52 -73.8112 53 -73.7719 54 -73.7926 55 -73.7756
56 -73.8075 57 -73.7909 58 -73.7838 59 -73.7840 60 -73.8237
61 -73.8065 62 -73.7729 63 -73.7972 64 -73.8064 65 -37.0350
66 -41.4105 67 -42.6191 68 -43.7442 69 -77.3583 70 -77.0447
71 -76.0562 72 -80.8258 73 -97.1514
E-fermi : -0.1442 XC(G=0): -5.1139 alpha+bet : -5.3927
Fermi energy: -0.1441772914
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.0200 1.00000
2 -23.9688 1.00000
3 -22.9933 1.00000
4 -20.7800 1.00000
5 -13.9746 1.00000
6 -12.3131 1.00000
7 -10.6443 1.00000
8 -10.1619 1.00000
9 -9.7663 1.00000
10 -8.4172 1.00000
11 -8.0294 1.00000
12 -7.9335 1.00000
13 -7.9311 1.00000
14 -7.9295 1.00000
15 -7.9222 1.00000
16 -7.9200 1.00000
17 -7.9150 1.00000
18 -7.5656 1.00000
19 -7.2941 1.00000
20 -7.2378 1.00000
21 -6.9978 1.00000
22 -6.9948 1.00000
23 -6.9942 1.00000
24 -6.8753 1.00000
25 -6.8547 1.00000
26 -6.8516 1.00000
27 -6.8509 1.00000
28 -6.8484 1.00000
29 -6.8458 1.00000
30 -6.8443 1.00000
31 -6.8424 1.00000
32 -6.8416 1.00000
33 -6.4031 1.00000
34 -6.3901 1.00000
35 -6.3889 1.00000
36 -6.3401 1.00000
37 -6.2253 1.00000
38 -6.1019 1.00000
39 -6.1015 1.00000
40 -6.0964 1.00000
41 -6.0828 1.00000
42 -6.0824 1.00000
43 -6.0802 1.00000
44 -6.0801 1.00000
45 -6.0783 1.00000
46 -6.0767 1.00000
47 -6.0759 1.00000
48 -6.0749 1.00000
49 -6.0739 1.00000
50 -6.0727 1.00000
51 -6.0706 1.00000
52 -6.0178 1.00000
53 -5.9887 1.00000
54 -5.9829 1.00000
55 -5.9522 1.00000
56 -5.9398 1.00000
57 -5.9308 1.00000
58 -5.9291 1.00000
59 -5.9273 1.00000
60 -5.9223 1.00000
61 -5.8979 1.00000
62 -5.7275 1.00000
63 -5.7224 1.00000
64 -5.7215 1.00000
65 -5.7201 1.00000
66 -5.7154 1.00000
67 -5.6408 1.00000
68 -5.6015 1.00000
69 -5.6010 1.00000
70 -5.5999 1.00000
71 -5.5949 1.00000
72 -5.5944 1.00000
73 -5.5728 1.00000
74 -5.2583 1.00000
75 -5.2561 1.00000
76 -5.2538 1.00000
77 -5.2523 1.00000
78 -5.2507 1.00000
79 -5.2488 1.00000
80 -5.1797 1.00000
81 -5.1732 1.00000
82 -5.1640 1.00000
83 -5.1056 1.00000
84 -5.1040 1.00000
85 -5.1029 1.00000
86 -5.1027 1.00000
87 -5.1007 1.00000
88 -5.0859 1.00000
89 -5.0623 1.00000
90 -5.0608 1.00000
91 -5.0550 1.00000
92 -5.0531 1.00000
93 -5.0516 1.00000
94 -5.0466 1.00000
95 -4.6896 1.00000
96 -4.6658 1.00000
97 -4.6606 1.00000
98 -4.6550 1.00000
99 -4.6527 1.00000
100 -4.6487 1.00000
101 -4.6026 1.00000
102 -4.5930 1.00000
103 -4.5882 1.00000
104 -4.5871 1.00000
105 -4.5868 1.00000
106 -4.5862 1.00000
107 -4.5852 1.00000
108 -4.5849 1.00000
109 -4.5835 1.00000
110 -4.5784 1.00000
111 -4.5749 1.00000
112 -4.5731 1.00000
113 -4.4595 1.00000
114 -4.4414 1.00000
115 -4.4378 1.00000
116 -4.4366 1.00000
117 -4.4363 1.00000
118 -4.4328 1.00000
119 -4.3360 1.00000
120 -4.1699 1.00000
121 -4.1591 1.00000
122 -4.1557 1.00000
123 -4.1500 1.00000
124 -4.1478 1.00000
125 -4.1410 1.00000
126 -4.1409 1.00000
127 -4.1399 1.00000
128 -4.0609 1.00000
129 -4.0558 1.00000
130 -4.0474 1.00000
131 -4.0275 1.00000
132 -4.0106 1.00000
133 -3.9999 1.00000
134 -3.9886 1.00000
135 -3.9875 1.00000
136 -3.9854 1.00000
137 -3.9806 1.00000
138 -3.9667 1.00000
139 -3.9372 1.00000
140 -3.8379 1.00000
141 -3.8367 1.00000
142 -3.8333 1.00000
143 -3.8322 1.00000
144 -3.8270 1.00000
145 -3.8252 1.00000
146 -3.8251 1.00000
147 -3.8204 1.00000
148 -3.8001 1.00000
149 -3.7104 1.00000
150 -3.7086 1.00000
151 -3.6824 1.00000
152 -3.6144 1.00000
153 -3.6138 1.00000
154 -3.6131 1.00000
155 -3.6079 1.00000
156 -3.6000 1.00000
157 -3.5961 1.00000
158 -3.5284 1.00000
159 -3.5212 1.00000
160 -3.5196 1.00000
161 -3.3592 1.00000
162 -3.3581 1.00000
163 -3.3567 1.00000
164 -3.3553 1.00000
165 -3.3492 1.00000
166 -3.3461 1.00000
167 -3.2731 1.00000
168 -3.2719 1.00000
169 -3.2642 1.00000
170 -3.2585 1.00000
171 -3.2535 1.00000
172 -3.2526 1.00000
173 -3.2483 1.00000
174 -3.2324 1.00000
175 -3.1978 1.00000
176 -3.1808 1.00000
177 -3.1753 1.00000
178 -3.1719 1.00000
179 -3.1691 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.84131
E6 (eV) : -20.0178
E8 (eV) : -17.8235
% 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 390344.16332389141.32274************ -648.39912 -210.81187 106.00399
Hartree400447.19328399643.19267************ -333.80809 -117.42835 132.60565
E(xc) -2999.53421 -2999.99705 -3017.59394 -0.37129 -0.17889 -0.20082
Local ************************807765.70057 931.83003 321.40417 -240.79839
n-local 323.71441 303.78986 240.46238 -15.57747 -2.14782 0.05835
augment 3336.59050 3338.02376 3449.94754 1.00313 -0.67621 0.17036
Kinetic 9921.59326 9916.74936 10216.96989 7.76912 -1.87970 0.59602
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76971 -39.70467 -26.79575 0.01724 0.00393 -0.03178
-------------------------------------------------------------------------------------
Total 42.63308 -18.30485 39.43166 -57.53646 -11.71474 -1.59662
in kB 22.08637 -9.48296 20.42785 -29.80717 -6.06890 -0.82714
external pressure = 11.01 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)
-----------------------------------------------------------------------------------
11.01204 6.36826 0.04511 -0.000688 0.011042 -0.241016
9.62618 8.76865 0.04511 -0.000182 0.001183 -0.256440
8.24032 6.36826 0.04511 0.006066 0.005846 -0.230315
6.85446 8.76865 0.04511 0.003240 0.012407 -0.260042
12.39790 3.96788 0.04511 -0.006220 -0.005751 -0.240366
11.01204 1.56749 0.04511 0.001399 0.002183 -0.250387
9.62618 3.96788 0.04511 0.005850 0.004613 -0.258432
2.69687 1.56749 0.04511 -0.011150 0.005025 -0.253327
15.16963 8.76865 0.04511 0.001009 0.014599 -0.236980
13.78377 6.36826 0.04511 -0.005769 0.009332 -0.245803
12.39790 8.76865 0.04511 -0.007343 0.001460 -0.242549
5.46859 6.36826 0.04511 -0.002457 0.006230 -0.239433
8.24032 1.56749 0.04511 0.006131 -0.004136 -0.252212
6.85446 3.96788 0.04511 0.008918 0.001105 -0.233822
5.46859 1.56749 0.04511 0.001729 -0.000061 -0.234296
4.08273 3.96788 0.04511 -0.004509 0.001273 -0.243716
12.39787 7.16837 2.30819 0.003522 -0.021176 0.234516
11.01201 4.76799 2.30819 0.004479 -0.010799 0.214856
9.62615 7.16837 2.30819 0.002357 -0.007010 0.266593
13.78373 4.76799 2.30819 0.059892 0.003214 0.304240
11.01201 9.56875 2.30819 -0.006822 -0.008603 0.240657
4.08270 2.36760 2.30819 0.017310 0.034313 0.283809
8.24028 9.56875 2.30819 0.014092 -0.002576 0.197405
12.39787 2.36760 2.30819 0.057050 0.041658 0.285161
8.24028 4.76799 2.30819 -0.029776 -0.002426 0.265563
6.85442 7.16837 2.30819 -0.016417 -0.030725 0.271000
5.46856 4.76799 2.30819 -0.034304 -0.000831 0.336433
15.16960 7.16837 2.30819 0.007220 -0.076621 0.284709
9.62615 2.36760 2.30819 -0.010279 0.003109 0.221805
13.78373 9.56875 2.30819 0.004597 -0.008478 0.231433
6.85442 2.36760 2.30819 -0.040309 0.026979 0.277734
16.55546 9.56875 2.30819 -0.007743 -0.055299 0.257664
5.46706 3.16402 4.58019 -0.009377 0.004780 -0.045429
4.08654 5.56012 4.58512 -0.041946 0.008110 -0.141232
2.70201 3.16448 4.57679 0.031844 -0.004964 0.042587
12.39605 5.55970 4.56440 0.013106 0.004495 0.019865
6.85742 0.76248 4.56392 -0.003108 0.008732 0.036317
11.01202 7.96098 4.56583 -0.006892 0.006472 0.024172
4.08154 0.75955 4.56475 0.004254 -0.002885 0.014550
13.78400 7.96343 4.56276 0.002790 -0.006225 0.023198
9.62520 5.55911 4.56683 -0.000082 -0.019377 0.047017
8.24158 3.16183 4.56385 0.035894 -0.017364 -0.041627
6.85282 5.56439 4.57757 0.017293 -0.039802 -0.001780
11.01258 3.15866 4.56415 -0.017271 0.025514 0.053939
8.23902 7.96163 4.56578 0.004162 0.033846 0.003745
1.30796 0.76206 4.56159 0.017515 -0.005845 0.041392
5.46690 7.96022 4.56983 0.020773 -0.018297 0.061669
9.62762 0.76301 4.56568 -0.024228 0.003140 0.048994
6.87419 3.94364 6.86285 0.058745 -0.062721 0.176303
5.47142 1.53566 6.86366 -0.036129 0.081051 0.023352
4.07377 3.94126 6.89479 -0.067723 0.006867 -0.368136
8.24244 1.54748 6.87432 0.000531 0.117503 0.202064
5.46882 6.37009 6.88175 0.158961 0.093579 -0.479251
15.16254 8.76526 6.86522 0.043913 -0.071353 0.032002
13.76410 6.36396 6.86020 0.005810 0.002719 -0.117138
12.39501 8.75448 6.87006 -0.007047 -0.012715 -0.030763
2.69077 1.54013 6.86468 0.028066 0.052331 0.015539
12.38457 3.95247 6.86703 0.079040 0.009240 0.008822
11.01226 1.55257 6.87325 0.006734 -0.011137 -0.046903
9.63454 3.95187 6.87775 -0.126959 -0.022434 0.174468
9.62644 8.75040 6.87078 -0.001309 -0.008982 -0.020733
8.25647 6.35750 6.87909 -0.102342 -0.010746 0.032307
6.86080 8.76025 6.86756 -0.030915 -0.051925 0.003699
11.01002 6.35402 6.87360 0.003579 0.013260 -0.030083
8.10826 3.29663 9.32708 0.614791 0.323209 -0.455745
7.86850 5.30779 9.17078 1.659084 1.060545 -2.425493
5.46793 4.74805 9.40878 7.003514 -3.595560 2.108317
4.75566 5.88477 9.37378 -0.053194 12.000215 3.140806
7.59979 4.89103 9.95486 3.080401 7.135952 -25.065697
4.71408 5.08485 9.15560 -7.344842 -8.434889 -4.732468
8.72196 3.88319 10.94825 8.201998 -8.217769 5.225448
6.58277 4.94859 11.16902 -102.374851 52.986246 6.863275
7.45431 4.43679 11.24120 89.134521 -53.313894 15.324189
-----------------------------------------------------------------------------------
total drift: 0.000043 -0.000005 0.003910
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.6029128886 eV
energy without entropy= -425.6017803999 energy(sigma->0) = -425.60253539
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.799
3 0.376 0.218 7.203 7.798
4 0.377 0.218 7.204 7.799
5 0.377 0.218 7.203 7.798
6 0.377 0.218 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 7.799
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 7.843
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 0.367 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 7.198 7.842
30 0.367 0.277 7.198 7.842
31 0.367 0.276 7.199 7.842
32 0.367 0.278 7.197 7.842
33 0.364 0.272 7.195 7.832
34 0.364 0.270 7.200 7.834
35 0.365 0.273 7.192 7.830
36 0.365 0.273 7.197 7.835
37 0.365 0.272 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 7.833
44 0.365 0.273 7.197 7.835
45 0.365 0.271 7.200 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 7.197 7.836
49 0.371 0.216 7.214 7.801
50 0.375 0.214 7.206 7.794
51 0.357 0.208 7.215 7.779
52 0.371 0.216 7.201 7.789
53 0.365 0.212 7.222 7.799
54 0.376 0.215 7.203 7.794
55 0.376 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 0.214 7.204 7.793
59 0.375 0.214 7.203 7.792
60 0.371 0.217 7.201 7.789
61 0.377 0.216 7.201 7.793
62 0.380 0.218 7.210 7.808
63 0.375 0.215 7.202 7.792
64 0.376 0.216 7.201 7.793
65 0.690 0.080 0.029 0.799
66 1.173 0.768 0.406 2.346
67 1.334 0.861 0.482 2.677
68 1.378 0.919 0.512 2.809
69 0.149 0.694 0.000 0.843
70 0.145 0.672 0.000 0.817
71 0.158 0.634 0.000 0.792
72 0.165 0.773 0.001 0.939
73 0.513 0.924 0.434 1.871
--------------------------------------------------
tot 29.42 22.03 462.75 514.19
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): 6459.276
User time (sec): 5110.720
System time (sec): 1348.556
Elapsed time (sec): 6463.416
Maximum memory used (kb): 212408.
Average memory used (kb): N/A
Minor page faults: 530280
Major page faults: 7
Voluntary context switches: 3773