iterations/neb0_image03_iter2_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 11:30:08
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.663 0.002- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.77 18 2.77
19 2.77
2 0.412 0.913 0.002- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.77 21 2.77
19 2.77
3 0.412 0.663 0.002- 2 2.77 1 2.77 7 2.77 14 2.77 4 2.77 12 2.77 19 2.77 25 2.77
26 2.77
4 0.162 0.913 0.002- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.77 32 2.77
26 2.77
5 0.912 0.413 0.002- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.912 0.163 0.002- 8 2.77 9 2.77 5 2.77 4 2.77 13 2.77 7 2.77 29 2.77 24 2.77
32 2.77
7 0.662 0.413 0.002- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.77 29 2.77
25 2.77
8 0.162 0.163 0.002- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.912 0.913 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 32 2.77 30 2.77
28 2.77
10 0.912 0.663 0.002- 11 2.77 1 2.77 12 2.77 16 2.77 9 2.77 5 2.77 17 2.77 28 2.77
20 2.77
11 0.662 0.913 0.002- 1 2.77 2 2.77 10 2.77 15 2.77 13 2.77 9 2.77 30 2.77 21 2.77
17 2.77
12 0.162 0.663 0.002- 10 2.77 16 2.77 9 2.77 4 2.77 3 2.77 14 2.77 26 2.77 28 2.77
27 2.77
13 0.662 0.163 0.002- 9 2.77 6 2.77 11 2.77 14 2.77 15 2.77 7 2.77 29 2.77 30 2.77
31 2.77
14 0.412 0.413 0.002- 7 2.77 3 2.77 13 2.77 15 2.77 12 2.77 16 2.77 25 2.77 31 2.77
27 2.77
15 0.412 0.163 0.002- 11 2.77 2 2.77 13 2.77 16 2.77 14 2.77 8 2.77 31 2.77 21 2.77
22 2.77
16 0.162 0.413 0.002- 8 2.77 5 2.77 15 2.77 12 2.77 10 2.77 14 2.77 22 2.77 20 2.77
27 2.77
17 0.745 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 20 2.77 30 2.77
21 2.77 1 2.77 10 2.77 11 2.77
18 0.745 0.497 0.079- 36 2.76 41 2.77 44 2.77 24 2.77 17 2.77 29 2.77 19 2.77 25 2.77
20 2.77 7 2.77 5 2.77 1 2.77
19 0.495 0.747 0.079- 38 2.76 45 2.77 21 2.77 23 2.77 17 2.77 18 2.77 25 2.77 26 2.77
3 2.77 1 2.77 2 2.77 41 2.77
20 0.995 0.497 0.079- 36 2.76 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.77
5 2.77 10 2.77 35 2.78 34 2.78
21 0.495 0.997 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 30 2.77 31 2.77 17 2.77
22 2.77 2 2.77 11 2.77 15 2.77
22 0.245 0.247 0.079- 39 2.77 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77 23 2.77 16 2.77
15 2.77 8 2.77 35 2.77 33 2.78
23 0.245 0.997 0.079- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.77 2 2.77 8 2.77
24 0.995 0.247 0.079- 44 2.76 46 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
5 2.77 8 2.77 6 2.77 35 2.78
25 0.495 0.497 0.079- 41 2.76 42 2.77 26 2.77 31 2.77 27 2.77 29 2.77 19 2.77 18 2.77
14 2.77 3 2.77 7 2.77 43 2.78
26 0.245 0.747 0.079- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77
12 2.77 3 2.77 4 2.77 43 2.78
27 0.245 0.497 0.079- 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 16 2.77 12 2.77
14 2.77 43 2.77 34 2.78 33 2.78
28 0.995 0.747 0.079- 40 2.76 47 2.77 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
10 2.77 12 2.77 9 2.77 34 2.79
29 0.745 0.247 0.079- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.77 32 2.77
24 2.77 13 2.77 6 2.77 7 2.77
30 0.745 0.997 0.079- 37 2.76 48 2.77 40 2.77 32 2.77 29 2.77 21 2.77 17 2.77 31 2.77
28 2.77 11 2.77 9 2.77 13 2.77
31 0.495 0.247 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 0.995 0.997 0.079- 46 2.76 48 2.76 26 2.77 30 2.77 28 2.77 23 2.77 29 2.77 24 2.77
9 2.77 4 2.77 6 2.77 47 2.78
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 22 2.77 39 2.77 44 2.78 24 2.78 46 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 17 2.77 35 2.77 41 2.77 44 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.579 0.079 0.157- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 33 2.78 38 2.78
39 2.78 50 2.79 52 2.81 56 2.81
38 0.579 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 40 2.77 39 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.829 0.829 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 38 2.77 48 2.77 36 2.78
34 2.78 55 2.80 54 2.80 56 2.81
41 0.579 0.579 0.157- 25 2.76 18 2.77 42 2.77 36 2.77 43 2.77 44 2.77 19 2.77 38 2.77
45 2.77 62 2.80 64 2.81 60 2.82
42 0.579 0.329 0.157- 29 2.76 31 2.76 41 2.77 25 2.77 37 2.77 48 2.77 44 2.77 33 2.77
43 2.78 49 2.79 60 2.81 52 2.82
43 0.328 0.580 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 18 2.77 36 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 2.76 30 2.77 44 2.77 46 2.77 29 2.77 37 2.77 42 2.77 40 2.77
47 2.77 54 2.80 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 2.82
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 61 2.77 58 2.77 60 2.77 56 2.77 41 2.81 36 2.81
38 2.81
65 0.560 0.343 0.321- 66 2.03
66 0.434 0.553 0.316- 69 0.91 65 2.03 62 2.55
67 0.247 0.494 0.324- 70 0.88 68 1.36
68 0.122 0.614 0.323- 70 0.85 67 1.36 53 2.64
69 0.431 0.510 0.342- 66 0.91
70 0.160 0.529 0.315- 68 0.85 67 0.88
71 0.586 0.403 0.377-
72 0.324 0.521 0.385- 73 1.23
73 0.452 0.456 0.387- 72 1.23
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)
0.661606660 0.663246240 0.001548610
0.411607220 0.913245210 0.001548080
0.411607540 0.663245700 0.001548980
0.161606940 0.913246380 0.001547950
0.911607040 0.413244490 0.001548630
0.911607310 0.163245310 0.001548290
0.661607580 0.413245570 0.001548010
0.161606030 0.163245610 0.001548190
0.911606630 0.913246610 0.001548750
0.911606290 0.663246060 0.001548450
0.661606560 0.913245240 0.001548560
0.161606750 0.663245740 0.001548660
0.661608060 0.163244660 0.001548220
0.411608040 0.413245200 0.001548860
0.411607460 0.163245080 0.001548840
0.161606820 0.413245220 0.001548520
0.744940080 0.746574250 0.079461310
0.744939630 0.496575330 0.079460630
0.494939240 0.746575720 0.079462410
0.994943900 0.496576790 0.079463710
0.494938500 0.996575560 0.079461520
0.244938440 0.246580030 0.079463010
0.244940070 0.996576190 0.079460030
0.994941640 0.246580790 0.079463050
0.494936100 0.496576200 0.079462380
0.244938780 0.746573250 0.079462560
0.244935610 0.496576370 0.079464820
0.994943310 0.746568470 0.079463040
0.744937570 0.246576780 0.079460870
0.744939520 0.996575570 0.079461200
0.494933620 0.246579260 0.079462800
0.994940850 0.996570690 0.079462110
0.328331110 0.329523430 0.157655250
0.079030170 0.579078980 0.157821750
0.078909610 0.329569190 0.157539760
0.828546480 0.579032960 0.157113650
0.578794110 0.079403900 0.157098210
0.578663330 0.829126500 0.157163560
0.328573370 0.079098410 0.157126000
0.828559060 0.829381000 0.157058060
0.578656520 0.578969500 0.157198380
0.578698430 0.329294830 0.157093930
0.328323460 0.579517340 0.157568080
0.828792200 0.328967740 0.157106790
0.328514270 0.829197320 0.157160920
0.078276980 0.079357900 0.157018160
0.078557430 0.829043930 0.157303350
0.828628130 0.079458980 0.157158410
0.414657410 0.410711360 0.236236820
0.413509510 0.159939090 0.236256340
0.162177000 0.410471860 0.237310490
0.662834140 0.161171970 0.236628730
0.161539320 0.663443070 0.236863800
0.911148600 0.912886930 0.236309230
0.910055910 0.662795280 0.236131530
0.662082040 0.911768180 0.236474410
0.162481060 0.160402490 0.236291250
0.911215100 0.411639940 0.236371640
0.912404620 0.161689250 0.236583940
0.663185410 0.411575020 0.236746490
0.412580660 0.911343940 0.236499600
0.413617960 0.662123290 0.236787120
0.162616330 0.912366960 0.236389590
0.662166100 0.661762160 0.236596330
0.559934230 0.343351260 0.321001250
0.433502870 0.553036000 0.315571920
0.246735430 0.494306250 0.323929460
0.121964480 0.614424650 0.322763810
0.430787660 0.510330480 0.341798670
0.160153660 0.529000220 0.314981660
0.585786430 0.403415210 0.376951090
0.324189270 0.520707200 0.384555640
0.452244530 0.456495890 0.387395250
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)
0.66160666 0.66324624 0.00154861
0.41160722 0.91324521 0.00154808
0.41160754 0.66324570 0.00154898
0.16160694 0.91324638 0.00154795
0.91160704 0.41324449 0.00154863
0.91160731 0.16324531 0.00154829
0.66160758 0.41324557 0.00154801
0.16160603 0.16324561 0.00154819
0.91160663 0.91324661 0.00154875
0.91160629 0.66324606 0.00154845
0.66160656 0.91324524 0.00154856
0.16160675 0.66324574 0.00154866
0.66160806 0.16324466 0.00154822
0.41160804 0.41324520 0.00154886
0.41160746 0.16324508 0.00154884
0.16160682 0.41324522 0.00154852
0.74494008 0.74657425 0.07946131
0.74493963 0.49657533 0.07946063
0.49493924 0.74657572 0.07946241
0.99494390 0.49657679 0.07946371
0.49493850 0.99657556 0.07946152
0.24493844 0.24658003 0.07946301
0.24494007 0.99657619 0.07946003
0.99494164 0.24658079 0.07946305
0.49493610 0.49657620 0.07946238
0.24493878 0.74657325 0.07946256
0.24493561 0.49657637 0.07946482
0.99494331 0.74656847 0.07946304
0.74493757 0.24657678 0.07946087
0.74493952 0.99657557 0.07946120
0.49493362 0.24657926 0.07946280
0.99494085 0.99657069 0.07946211
0.32833111 0.32952343 0.15765525
0.07903017 0.57907898 0.15782175
0.07890961 0.32956919 0.15753976
0.82854648 0.57903296 0.15711365
0.57879411 0.07940390 0.15709821
0.57866333 0.82912650 0.15716356
0.32857337 0.07909841 0.15712600
0.82855906 0.82938100 0.15705806
0.57865652 0.57896950 0.15719838
0.57869843 0.32929483 0.15709393
0.32832346 0.57951734 0.15756808
0.82879220 0.32896774 0.15710679
0.32851427 0.82919732 0.15716092
0.07827698 0.07935790 0.15701816
0.07855743 0.82904393 0.15730335
0.82862813 0.07945898 0.15715841
0.41465741 0.41071136 0.23623682
0.41350951 0.15993909 0.23625634
0.16217700 0.41047186 0.23731049
0.66283414 0.16117197 0.23662873
0.16153932 0.66344307 0.23686380
0.91114860 0.91288693 0.23630923
0.91005591 0.66279528 0.23613153
0.66208204 0.91176818 0.23647441
0.16248106 0.16040249 0.23629125
0.91121510 0.41163994 0.23637164
0.91240462 0.16168925 0.23658394
0.66318541 0.41157502 0.23674649
0.41258066 0.91134394 0.23649960
0.41361796 0.66212329 0.23678712
0.16261633 0.91236696 0.23638959
0.66216610 0.66176216 0.23659633
0.55993423 0.34335126 0.32100125
0.43350287 0.55303600 0.31557192
0.24673543 0.49430625 0.32392946
0.12196448 0.61442465 0.32276381
0.43078766 0.51033048 0.34179867
0.16015366 0.52900022 0.31498166
0.58578643 0.40341521 0.37695109
0.32418927 0.52070720 0.38455564
0.45224453 0.45649589 0.38739525
position of ions in cartesian coordinates (Angst):
11.01183814 6.36818294 0.04499086
9.62597618 8.76855716 0.04497546
8.24012013 6.36817776 0.04500160
6.85425479 8.76856840 0.04497168
12.39769512 3.96778203 0.04499144
11.01184035 1.56740579 0.04498156
9.62598232 3.96779240 0.04497342
2.69665350 1.56740867 0.04497865
15.16942694 8.76857060 0.04499492
13.78355781 6.36818121 0.04498621
12.39769380 8.76855745 0.04498940
5.46838682 6.36817814 0.04499231
8.24012028 1.56739955 0.04497953
6.85426059 3.96778885 0.04499812
5.46839119 1.56740358 0.04499754
4.08252241 3.96778904 0.04498824
12.39767195 7.16825987 2.30854270
11.01181064 4.76788613 2.30852295
9.62594602 7.16827398 2.30857466
13.78359085 4.76790014 2.30861243
11.01179924 9.56865655 2.30854880
4.08251165 2.36754714 2.30859209
8.24009536 9.56866260 2.30850551
12.39772566 2.36755444 2.30859325
8.24005156 4.76789448 2.30857379
6.85420245 7.16825027 2.30857902
5.46832229 4.76789611 2.30864468
15.16940050 7.16820437 2.30859296
9.62593353 2.36751594 2.30852992
13.78353537 9.56865665 2.30853951
6.85417871 2.36753975 2.30858599
16.55524784 9.56860980 2.30856594
5.46687029 3.16393122 4.58026525
4.08629445 5.56004793 4.58510248
2.70181296 3.16437059 4.57690999
12.39585104 5.55960607 4.56453046
6.85720338 0.76239944 4.56408189
11.01180261 7.96088830 4.56598047
4.08133782 0.75946627 4.56488926
13.78378216 7.96333189 4.56291544
9.62499448 5.55899675 4.56699207
8.24140027 3.16173631 4.56395755
6.85261403 5.56425686 4.57773275
11.01235146 3.15859574 4.56433116
8.23881781 7.96156828 4.56590377
1.30776547 0.76195777 4.56175625
5.46672124 7.96009550 4.57004170
9.62739328 0.76292829 4.56583085
6.87402244 3.94346009 6.86324938
5.47115244 1.53566100 6.86381648
4.07346995 3.94116052 6.89444208
8.24222386 1.54749854 6.87463531
5.46873312 6.37007281 6.88146466
15.16235494 8.76511712 6.86535307
13.76387003 6.36385303 6.86019045
12.39477739 8.75437541 6.87015194
2.69059418 1.54011035 6.86483070
12.38445498 3.95237588 6.86716623
11.01205410 1.55246523 6.87333405
9.63421495 3.95175255 6.87805652
9.62622902 8.75030205 6.87088377
8.25618743 6.35740090 6.87923692
6.86057077 8.76012461 6.86768772
11.00981367 6.35393349 6.87369401
8.11128459 3.29669963 9.32586051
7.87192957 5.30999531 9.16812538
5.47569242 4.74609947 9.41093207
4.75823974 5.89942067 9.37706713
7.60509043 4.89995670 9.93007572
4.70809333 5.07921489 9.15097690
8.73086678 3.87340584 10.95133830
6.48076765 4.99958916 11.17226882
7.54455126 4.38306192 11.25476634
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4641 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9032
total energy-change (2. order) : 0.4278972E+04 (-0.2542933E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14445.870892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010908 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66320045
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -405196.72602299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.13904062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00372422
eigenvalues EBANDS = 2443.23985795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4278.97238486 eV
energy without entropy = 4278.97610908 energy(sigma->0) = 4278.97362627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4365219E+04 (-0.3963858E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14445.870892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010908 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66320045
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -405196.72602299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.13904062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00287516
eigenvalues EBANDS = -1921.98005327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.24667730 eV
energy without entropy = -86.24380214 energy(sigma->0) = -86.24571892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3291378E+03 (-0.3067299E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14445.870892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010908 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66320045
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -405196.72602299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.13904062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01262463
eigenvalues EBANDS = -2251.13337359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38449783 eV
energy without entropy = -415.39712246 energy(sigma->0) = -415.38870604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.8642227E+01 (-0.8546634E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14445.870892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010908 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66320045
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -405196.72602299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.13904062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01352999
eigenvalues EBANDS = -2259.77650640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.02672528 eV
energy without entropy = -424.04025527 energy(sigma->0) = -424.03123528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.3055342E+00 (-0.3047528E+00)
number of electron 674.0000007 magnetization 69.8718158
augmentation part 188.6495208 magnetization 53.7540894
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14445.870892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11749E+02 rms(broyden)= 0.11749E+02
rms(prec ) = 0.11817E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66320045
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -405196.72602299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.13904062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01350144
eigenvalues EBANDS = -2260.08201204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.33225947 eV
energy without entropy = -424.34576091 energy(sigma->0) = -424.33675995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) : 0.4409581E+02 (-0.1087344E+02)
number of electron 674.0000008 magnetization 67.0726103
augmentation part 200.2304111 magnetization 51.7781875
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.059228 electrons x Angstroem
Tr[quadrupol] -14433.103789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032824 eV
added-field ion interaction 5.735037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82954E+01 rms(broyden)= 0.82940E+01
rms(prec ) = 0.91200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9257
0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.35450598
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404392.66686068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.32817846
PAW double counting = 53458.12538534 -51750.83975398
entropy T*S EENTRO = -0.01641153
eigenvalues EBANDS = -2943.32960625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.23645332 eV
energy without entropy = -380.22004179 energy(sigma->0) = -380.23098281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13130
total energy-change (2. order) :-0.8036816E+03 (-0.8824999E+02)
number of electron 674.0000007 magnetization 65.3359943
augmentation part 177.4176489 magnetization 55.3183147
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -9.643047 electrons x Angstroem
Tr[quadrupol] -14439.083629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.720427 eV
added-field ion interaction -426.238348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18021E+02 rms(broyden)= 0.18020E+02
rms(prec ) = 0.24776E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5976
1.0732 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 924.69351714
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -405319.10264728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99242499
PAW double counting = 58443.80044538 -56767.89616314
entropy T*S EENTRO = -0.00533625
eigenvalues EBANDS = -2345.20842020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1183.91807002 eV
energy without entropy = -1183.91273376 energy(sigma->0) = -1183.91629126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9982
total energy-change (2. order) : 0.6428057E+03 (-0.1574053E+02)
number of electron 674.0000008 magnetization 62.4178041
augmentation part 192.1855231 magnetization 49.3426902
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.840688 electrons x Angstroem
Tr[quadrupol] -14445.317911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020677 eV
added-field ion interaction 29.634870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10838E+02 rms(broyden)= 0.10838E+02
rms(prec ) = 0.12261E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
1.4466 0.2652 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.26648605
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -405073.93384680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37094238
PAW double counting = 61209.32373033 -59560.26646569
entropy T*S EENTRO = 0.00525752
eigenvalues EBANDS = -2379.68656924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -541.11235611 eV
energy without entropy = -541.11761364 energy(sigma->0) = -541.11410862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10124
total energy-change (2. order) : 0.6521556E+02 (-0.9294779E+01)
number of electron 674.0000008 magnetization 59.8412015
augmentation part 197.7778192 magnetization 47.5689579
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.661388 electrons x Angstroem
Tr[quadrupol] -14421.068832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.080752 eV
added-field ion interaction -48.651160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86073E+01 rms(broyden)= 0.86071E+01
rms(prec ) = 0.12199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7319
1.7909 0.6427 0.3689 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.92038142
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404242.47070065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.01881090
PAW double counting = 65234.93780927 -63618.85182516
entropy T*S EENTRO = -0.01907043
eigenvalues EBANDS = -3040.24031546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.89680075 eV
energy without entropy = -475.87773033 energy(sigma->0) = -475.89044395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10358
total energy-change (2. order) : 0.1007145E+03 (-0.6278016E+01)
number of electron 674.0000008 magnetization 58.5705802
augmentation part 199.1662869 magnetization 43.5689172
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -3.748544 electrons x Angstroem
Tr[quadrupol] -14471.611001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.411087 eV
added-field ion interaction -176.876015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41539E+01 rms(broyden)= 0.41536E+01
rms(prec ) = 0.59077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6835
1.7430 0.6248 0.6248 0.2957 0.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1176.36519009
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -405361.73259943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.79643862
PAW double counting = 66594.11329388 -64974.81421736
entropy T*S EENTRO = -0.00604310
eigenvalues EBANDS = -1697.71250102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.18232897 eV
energy without entropy = -375.17628587 energy(sigma->0) = -375.18031460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) : 0.1709753E+02 (-0.2476970E+01)
number of electron 674.0000008 magnetization 56.7809834
augmentation part 200.4949795 magnetization 40.0899209
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -3.131637 electrons x Angstroem
Tr[quadrupol] -14476.567885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.286914 eV
added-field ion interaction -166.454456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31049E+01 rms(broyden)= 0.31043E+01
rms(prec ) = 0.32792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
2.0836 0.6473 0.6473 0.4470 0.1293 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1186.91092317
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -405382.88231354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 384.65217186
PAW double counting = 66744.36866430 -65122.81011528
entropy T*S EENTRO = 0.01334822
eigenvalues EBANDS = -1674.14558921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.08480113 eV
energy without entropy = -358.09814935 energy(sigma->0) = -358.08925054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) :-0.3125692E+01 (-0.8718409E+00)
number of electron 674.0000008 magnetization 55.6375383
augmentation part 201.7424356 magnetization 38.6275423
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.347611 electrons x Angstroem
Tr[quadrupol] -14472.454416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.053130 eV
added-field ion interaction -71.628920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35349E+01 rms(broyden)= 0.35346E+01
rms(prec ) = 0.46333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6691
2.1845 0.6972 0.5246 0.5246 0.1289 0.3121 0.3121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.97024307
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -405215.06254933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.36617772
PAW double counting = 67764.01701990 -66149.95681485
entropy T*S EENTRO = -0.00302975
eigenvalues EBANDS = -1931.34964953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.21049342 eV
energy without entropy = -361.20746367 energy(sigma->0) = -361.20948350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10235
total energy-change (2. order) : 0.2928556E+01 (-0.4412073E+00)
number of electron 674.0000008 magnetization 54.9030423
augmentation part 201.6128256 magnetization 39.1444712
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.888875 electrons x Angstroem
Tr[quadrupol] -14466.707167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023115 eV
added-field ion interaction -49.898033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21583E+01 rms(broyden)= 0.21581E+01
rms(prec ) = 0.26018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
2.1196 0.5460 0.5460 0.5988 0.5047 0.1290 0.3068 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.73114487
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -405128.40502331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.79388376
PAW double counting = 68108.56580062 -66497.67718914
entropy T*S EENTRO = -0.01464860
eigenvalues EBANDS = -2030.08401506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.28193751 eV
energy without entropy = -358.26728892 energy(sigma->0) = -358.27705465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) : 0.5729825E+00 (-0.1714723E+00)
number of electron 674.0000008 magnetization 54.0100544
augmentation part 201.1447098 magnetization 38.2835329
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.673185 electrons x Angstroem
Tr[quadrupol] -14463.447275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013258 eV
added-field ion interaction -29.755873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17046E+01 rms(broyden)= 0.17044E+01
rms(prec ) = 0.19345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6089
2.1063 0.5997 0.5997 0.5604 0.5604 0.1290 0.3075 0.3086 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.88316163
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -405071.84360787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.56769129
PAW double counting = 67823.20778233 -66210.48129952
entropy T*S EENTRO = -0.01204703
eigenvalues EBANDS = -2106.83874513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.70895497 eV
energy without entropy = -357.69690793 energy(sigma->0) = -357.70493929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) :-0.1369603E+01 (-0.9913634E-01)
number of electron 674.0000008 magnetization 52.4229867
augmentation part 201.0828118 magnetization 36.7136799
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.293289 electrons x Angstroem
Tr[quadrupol] -14457.821069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002517 eV
added-field ion interaction -10.338658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14473E+01 rms(broyden)= 0.14472E+01
rms(prec ) = 0.15913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
2.1252 0.8101 0.8101 0.5081 0.5081 0.5161 0.1290 0.3168 0.3168 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.31111752
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404970.09158299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.79418043
PAW double counting = 67642.43643191 -66028.40726223
entropy T*S EENTRO = 0.00079887
eigenvalues EBANDS = -2228.93035059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.07855773 eV
energy without entropy = -359.07935660 energy(sigma->0) = -359.07882402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10764
total energy-change (2. order) :-0.3897938E+01 (-0.1298724E+00)
number of electron 674.0000008 magnetization 49.7377931
augmentation part 201.3346440 magnetization 34.6366524
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.213066 electrons x Angstroem
Tr[quadrupol] -14449.409492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001328 eV
added-field ion interaction 1.789325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14191E+01 rms(broyden)= 0.14190E+01
rms(prec ) = 0.15511E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
2.0067 1.1331 1.1331 0.5466 0.5466 0.6698 0.1290 0.3790 0.2768 0.2768
0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44028932
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404813.26038685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59938199
PAW double counting = 67601.99263087 -65987.49722440
entropy T*S EENTRO = -0.01339839
eigenvalues EBANDS = -2399.04589737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.97649547 eV
energy without entropy = -362.96309709 energy(sigma->0) = -362.97202935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11743
total energy-change (2. order) :-0.6949173E+01 (-0.2311861E+00)
number of electron 674.0000008 magnetization 48.2556642
augmentation part 201.0637385 magnetization 33.5611406
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.605484 electrons x Angstroem
Tr[quadrupol] -14441.301534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010725 eV
added-field ion interaction 24.956850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15305E+01 rms(broyden)= 0.15304E+01
rms(prec ) = 0.18645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6590
1.9887 1.0367 1.0367 0.9080 0.6027 0.6027 0.5326 0.1290 0.3063 0.3063
0.2658 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.59841728
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404679.97811549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.73081169
PAW double counting = 67429.30752153 -65812.50169367
entropy T*S EENTRO = -0.01054724
eigenvalues EBANDS = -2559.88017237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.92566893 eV
energy without entropy = -369.91512169 energy(sigma->0) = -369.92215318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.2699487E+01 (-0.8459401E-01)
number of electron 674.0000008 magnetization 46.0760889
augmentation part 200.8431505 magnetization 31.2846647
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.601709 electrons x Angstroem
Tr[quadrupol] -14441.189704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010592 eV
added-field ion interaction 31.982360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12646E+01 rms(broyden)= 0.12646E+01
rms(prec ) = 0.15589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
2.1560 1.0555 1.0555 1.0511 0.6192 0.6192 0.5844 0.1290 0.3872 0.3362
0.3014 0.2451 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.62406087
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404687.71755488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.61764190
PAW double counting = 67339.50968469 -65720.93100219
entropy T*S EENTRO = -0.01312187
eigenvalues EBANDS = -2561.52297336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.62515548 eV
energy without entropy = -372.61203362 energy(sigma->0) = -372.62078153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11066
total energy-change (2. order) :-0.3504490E+01 (-0.1056446E+00)
number of electron 674.0000008 magnetization 43.7533771
augmentation part 200.6784338 magnetization 29.7132083
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.710613 electrons x Angstroem
Tr[quadrupol] -14440.595140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014773 eV
added-field ion interaction 42.011292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10446E+01 rms(broyden)= 0.10446E+01
rms(prec ) = 0.12762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6822
2.1610 1.1334 1.1334 0.9214 0.9214 0.5680 0.5680 0.6625 0.1290 0.3345
0.2970 0.2970 0.2353 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.64881086
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404687.23675721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.24406605
PAW double counting = 67362.47595645 -65743.03106251
entropy T*S EENTRO = -0.01003748
eigenvalues EBANDS = -2574.02873147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.12964596 eV
energy without entropy = -376.11960848 energy(sigma->0) = -376.12630013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11217
total energy-change (2. order) :-0.3127873E+01 (-0.8586282E-01)
number of electron 674.0000008 magnetization 41.1518731
augmentation part 200.6187359 magnetization 28.0511893
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.788860 electrons x Angstroem
Tr[quadrupol] -14439.626556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018206 eV
added-field ion interaction 51.344618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86483E+00 rms(broyden)= 0.86481E+00
rms(prec ) = 0.10363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
2.0234 2.0234 0.9137 0.9137 0.9677 0.8050 0.5502 0.5502 0.1290 0.3489
0.3092 0.3092 0.2630 0.2326 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.97870468
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404673.51446929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.98484647
PAW double counting = 67286.56312616 -65666.18096945
entropy T*S EENTRO = -0.00913909
eigenvalues EBANDS = -2598.88772739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.25751857 eV
energy without entropy = -379.24837948 energy(sigma->0) = -379.25447221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11183
total energy-change (2. order) :-0.2578397E+01 (-0.6447678E-01)
number of electron 674.0000008 magnetization 39.2038605
augmentation part 200.6160689 magnetization 26.9101200
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.880897 electrons x Angstroem
Tr[quadrupol] -14438.168513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022702 eV
added-field ion interaction 54.706746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75403E+00 rms(broyden)= 0.75402E+00
rms(prec ) = 0.88401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
2.1595 2.1595 0.9685 0.9685 0.9286 0.9286 0.5545 0.5545 0.1290 0.3521
0.3521 0.3256 0.2796 0.2560 0.2210 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.33633706
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404655.19427854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.19126081
PAW double counting = 67133.40546102 -65511.87244602
entropy T*S EENTRO = -0.00880210
eigenvalues EBANDS = -2622.50155675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83591517 eV
energy without entropy = -381.82711307 energy(sigma->0) = -381.83298114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10757
total energy-change (2. order) :-0.1686349E+01 (-0.3199377E-01)
number of electron 674.0000008 magnetization 33.4861541
augmentation part 200.5940081 magnetization 21.7203278
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.920770 electrons x Angstroem
Tr[quadrupol] -14437.349650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024803 eV
added-field ion interaction 54.435771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69065E+00 rms(broyden)= 0.69064E+00
rms(prec ) = 0.81560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7810
3.0990 2.1469 1.1391 1.1391 0.9909 0.9909 0.5746 0.5746 0.4855 0.4855
0.1290 0.3030 0.2995 0.2995 0.2326 0.1885 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.06325967
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404647.69035838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.03210884
PAW double counting = 67051.93706272 -65429.85309468
entropy T*S EENTRO = -0.01196624
eigenvalues EBANDS = -2630.80738520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52226392 eV
energy without entropy = -383.51029769 energy(sigma->0) = -383.51827518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12787
total energy-change (2. order) :-0.4367916E+01 (-0.1846089E+00)
number of electron 674.0000008 magnetization 28.6355715
augmentation part 200.4335777 magnetization 18.7095213
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.876906 electrons x Angstroem
Tr[quadrupol] -14437.350710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022496 eV
added-field ion interaction 51.842489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67884E+00 rms(broyden)= 0.67882E+00
rms(prec ) = 0.76659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8437
4.2622 2.1814 1.2124 1.2124 0.9499 0.9499 0.5740 0.5740 0.6386 0.6386
0.1290 0.3310 0.3222 0.3222 0.2717 0.2346 0.1888 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.47228498
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404664.23442651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.21604563
PAW double counting = 66895.27966356 -65272.02282511
entropy T*S EENTRO = -0.01952008
eigenvalues EBANDS = -2614.38951208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.89018027 eV
energy without entropy = -387.87066019 energy(sigma->0) = -387.88367358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12659
total energy-change (2. order) :-0.3737193E+01 (-0.1312390E+00)
number of electron 674.0000008 magnetization 26.3588919
augmentation part 200.2603591 magnetization 18.0149561
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.654627 electrons x Angstroem
Tr[quadrupol] -14439.501281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012537 eV
added-field ion interaction 32.841930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64155E+00 rms(broyden)= 0.64154E+00
rms(prec ) = 0.68266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
4.6134 2.2391 1.3331 1.3331 0.9284 0.9284 0.5725 0.5725 0.6680 0.6680
0.1290 0.3380 0.3380 0.3126 0.2663 0.2663 0.2291 0.1877 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.48168586
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404719.53003201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.57625918
PAW double counting = 66798.09122439 -65174.08859209
entropy T*S EENTRO = -0.01138411
eigenvalues EBANDS = -2541.95464337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.62737280 eV
energy without entropy = -391.61598869 energy(sigma->0) = -391.62357809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.1776125E+01 (-0.3733080E-01)
number of electron 674.0000008 magnetization 24.2666111
augmentation part 200.1686710 magnetization 16.8557972
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.419720 electrons x Angstroem
Tr[quadrupol] -14441.618590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005154 eV
added-field ion interaction 18.552293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60597E+00 rms(broyden)= 0.60597E+00
rms(prec ) = 0.64302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8580
4.9241 2.2713 1.4692 1.4692 0.9131 0.9131 0.5708 0.5708 0.6457 0.6457
0.4446 0.4446 0.1290 0.2995 0.2983 0.2983 0.2360 0.2360 0.1886 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.19943171
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404761.59349582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.26361963
PAW double counting = 66770.83342972 -65146.79775689
entropy T*S EENTRO = -0.01785369
eigenvalues EBANDS = -2486.09898167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.40349766 eV
energy without entropy = -393.38564398 energy(sigma->0) = -393.39754643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11438
total energy-change (2. order) :-0.1397336E+01 (-0.2999016E-01)
number of electron 674.0000008 magnetization 22.5133620
augmentation part 200.1305128 magnetization 16.0614739
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.299567 electrons x Angstroem
Tr[quadrupol] -14444.119158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002625 eV
added-field ion interaction 23.966922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60655E+00 rms(broyden)= 0.60655E+00
rms(prec ) = 0.62970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8406
5.0461 2.2879 1.5227 1.5227 0.9100 0.9100 0.5704 0.5704 0.6032 0.6032
0.5149 0.5149 0.1290 0.3040 0.3040 0.3026 0.2478 0.2379 0.1904 0.1904
0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.61658902
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404794.71021587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.21083525
PAW double counting = 66744.46111462 -65120.51615678
entropy T*S EENTRO = -0.02459220
eigenvalues EBANDS = -2458.64651692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.80083354 eV
energy without entropy = -394.77624133 energy(sigma->0) = -394.79263614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) :-0.9251552E+00 (-0.1705698E-01)
number of electron 674.0000008 magnetization 22.6658285
augmentation part 200.1086269 magnetization 17.1223985
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.215007 electrons x Angstroem
Tr[quadrupol] -14445.543930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001352 eV
added-field ion interaction 21.050674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59972E+00 rms(broyden)= 0.59971E+00
rms(prec ) = 0.61654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8353
5.0529 2.2650 1.4735 1.4735 0.9335 0.9335 0.6681 0.5710 0.5710 0.6856
0.6856 0.5219 0.4523 0.1290 0.3047 0.3047 0.2977 0.2557 0.2337 0.1930
0.1894 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.70161436
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404815.70159328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.48319841
PAW double counting = 66722.40269630 -65098.54744152
entropy T*S EENTRO = -0.02859016
eigenvalues EBANDS = -2434.84398216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.72598871 eV
energy without entropy = -395.69739855 energy(sigma->0) = -395.71645866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10517
total energy-change (2. order) : 0.5843167E-01 (-0.9693777E-03)
number of electron 674.0000008 magnetization 23.2136794
augmentation part 200.1122265 magnetization 17.5833754
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.241198 electrons x Angstroem
Tr[quadrupol] -14445.590016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001702 eV
added-field ion interaction 25.773943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59787E+00 rms(broyden)= 0.59787E+00
rms(prec ) = 0.61435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
5.0164 2.2911 1.3369 1.4650 1.4650 0.9445 0.9445 0.5714 0.5714 0.6875
0.6875 0.6212 0.4311 0.3124 0.3124 0.1290 0.2920 0.2652 0.2351 0.1892
0.1892 0.1941 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.42453402
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404814.57031921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.53105263
PAW double counting = 66723.58473097 -65099.72425529
entropy T*S EENTRO = -0.02862462
eigenvalues EBANDS = -2440.69278488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.66755704 eV
energy without entropy = -395.63893241 energy(sigma->0) = -395.65801550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) : 0.2303563E+00 (-0.1291483E-02)
number of electron 674.0000008 magnetization 24.5555998
augmentation part 200.1248362 magnetization 18.6411478
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.267064 electrons x Angstroem
Tr[quadrupol] -14445.301158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002087 eV
added-field ion interaction 29.334704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59747E+00 rms(broyden)= 0.59747E+00
rms(prec ) = 0.61409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
4.9069 2.5916 2.3528 1.5084 1.5084 0.9654 0.9654 0.7261 0.7261 0.5719
0.5719 0.6183 0.5295 0.1290 0.3423 0.3423 0.3096 0.2860 0.2860 0.2445
0.2330 0.1932 0.1886 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.98491033
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404809.05870509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.69269418
PAW double counting = 66723.16881416 -65099.31162425
entropy T*S EENTRO = -0.02734026
eigenvalues EBANDS = -2449.69405916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.43720075 eV
energy without entropy = -395.40986049 energy(sigma->0) = -395.42808733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12302
total energy-change (2. order) : 0.3020204E+00 (-0.6536563E-02)
number of electron 674.0000008 magnetization 28.1546172
augmentation part 200.1404404 magnetization 21.5820859
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.292657 electrons x Angstroem
Tr[quadrupol] -14444.665164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002506 eV
added-field ion interaction 33.019130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61161E+00 rms(broyden)= 0.61161E+00
rms(prec ) = 0.64266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9508
4.9931 4.3547 2.3803 1.5431 1.5431 0.9960 0.9960 0.7662 0.7662 0.5720
0.5720 0.5908 0.5908 0.3822 0.3822 0.1290 0.3065 0.3065 0.2972 0.2721
0.2382 0.2268 0.1937 0.1882 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.66891722
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404799.40711206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.91127033
PAW double counting = 66731.05323122 -65107.25627065
entropy T*S EENTRO = -0.02269781
eigenvalues EBANDS = -2462.89062797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.13518037 eV
energy without entropy = -395.11248257 energy(sigma->0) = -395.12761444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15402
total energy-change (2. order) : 0.8632556E+00 (-0.3926580E-01)
number of electron 674.0000008 magnetization 30.1119876
augmentation part 200.1471963 magnetization 21.9368736
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.342056 electrons x Angstroem
Tr[quadrupol] -14443.399742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003423 eV
added-field ion interaction 39.613136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66035E+00 rms(broyden)= 0.66034E+00
rms(prec ) = 0.72457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9813
5.7360 5.0192 2.3731 1.5525 1.5525 1.0104 1.0104 0.7587 0.7587 0.5720
0.5720 0.5784 0.5033 0.5033 0.4693 0.1290 0.3199 0.3199 0.2864 0.2864
0.2409 0.2296 0.1942 0.1879 0.1829 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.26200527
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404786.88590470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.79487652
PAW double counting = 66764.92713438 -65141.19719998
entropy T*S EENTRO = -0.01343786
eigenvalues EBANDS = -2481.96750778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.27192481 eV
energy without entropy = -394.25848695 energy(sigma->0) = -394.26744552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13856
total energy-change (2. order) : 0.6356905E+00 (-0.2523587E-01)
number of electron 674.0000008 magnetization 24.4375426
augmentation part 200.1359627 magnetization 15.5491600
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.368474 electrons x Angstroem
Tr[quadrupol] -14442.865233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003972 eV
added-field ion interaction 42.672603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67540E+00 rms(broyden)= 0.67539E+00
rms(prec ) = 0.74066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
5.3526 3.7552 2.3470 1.5571 1.5571 1.0062 1.0062 0.6557 0.7760 0.7760
0.5720 0.5720 0.6112 0.6112 0.4604 0.4282 0.1290 0.3214 0.3214 0.2858
0.2858 0.2409 0.2305 0.1943 0.1874 0.1863 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.32092332
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404784.21633254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.43543820
PAW double counting = 66786.91326112 -65163.20228731
entropy T*S EENTRO = -0.01222723
eigenvalues EBANDS = -2487.68311919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.63623428 eV
energy without entropy = -393.62400705 energy(sigma->0) = -393.63215854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15857
total energy-change (2. order) :-0.1668983E+01 (-0.1131917E+00)
number of electron 674.0000008 magnetization 15.7784958
augmentation part 200.1351659 magnetization 9.1452591
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.252152 electrons x Angstroem
Tr[quadrupol] -14444.710186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001860 eV
added-field ion interaction 29.201433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63336E+00 rms(broyden)= 0.63334E+00
rms(prec ) = 0.66870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0166
6.8620 3.0703 3.0703 2.3092 1.5708 1.5708 1.0261 1.0261 0.8578 0.8578
0.5718 0.5718 0.6485 0.6485 0.5726 0.1290 0.3531 0.3531 0.3322 0.2898
0.2898 0.2677 0.2384 0.2301 0.1933 0.1885 0.1825 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.85186583
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404802.83926505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.81601253
PAW double counting = 66728.17977312 -65104.33593794
entropy T*S EENTRO = -0.02157751
eigenvalues EBANDS = -2455.76419758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.30521725 eV
energy without entropy = -395.28363974 energy(sigma->0) = -395.29802475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16863
total energy-change (2. order) :-0.1943632E+01 (-0.1035607E+00)
number of electron 674.0000008 magnetization 8.1664108
augmentation part 200.0758899 magnetization 5.5718022
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.031979 electrons x Angstroem
Tr[quadrupol] -14447.961182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 3.608039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66582E+00 rms(broyden)= 0.66569E+00
rms(prec ) = 0.68007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
8.0583 3.6333 3.6333 2.3008 1.5292 1.5292 1.0304 1.0304 0.8817 0.8817
0.5718 0.5718 0.6310 0.6310 0.5957 0.3516 0.3447 0.3447 0.1290 0.2873
0.2873 0.2724 0.2346 0.2346 0.2178 0.1942 0.1882 0.1852 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.26030145
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404839.55146802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.99435518
PAW double counting = 66661.80797387 -65038.00910786
entropy T*S EENTRO = -0.00939401
eigenvalues EBANDS = -2393.54961903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.24884907 eV
energy without entropy = -397.23945506 energy(sigma->0) = -397.24571773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16163
total energy-change (2. order) :-0.1032810E+01 (-0.5058295E-01)
number of electron 674.0000008 magnetization 6.6024525
augmentation part 200.1322480 magnetization 5.3194538
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.100407 electrons x Angstroem
Tr[quadrupol] -14449.884652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000295 eV
added-field ion interaction -10.729239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49890E+00 rms(broyden)= 0.49875E+00
rms(prec ) = 0.51390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0667
9.3904 3.3241 3.3241 2.2391 1.5521 1.5521 1.0290 1.0290 0.8535 0.8535
0.5717 0.5717 0.7089 0.5766 0.5766 0.3174 0.3174 0.1290 0.3427 0.3427
0.3441 0.2879 0.2879 0.2656 0.2380 0.2302 0.1934 0.1885 0.1820 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.92275850
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404845.11429872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.92237430
PAW double counting = 66605.97848155 -64982.40909751
entropy T*S EENTRO = 0.01262097
eigenvalues EBANDS = -2373.40260708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.28165866 eV
energy without entropy = -398.29427963 energy(sigma->0) = -398.28586565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13780
total energy-change (2. order) :-0.7357725E+00 (-0.9710126E-02)
number of electron 674.0000008 magnetization 8.1588239
augmentation part 200.1463221 magnetization 7.1279789
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.271697 electrons x Angstroem
Tr[quadrupol] -14451.415824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002160 eV
added-field ion interaction -16.873296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46156E+00 rms(broyden)= 0.46154E+00
rms(prec ) = 0.48153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0605
9.9099 2.9824 2.9824 2.2018 1.6851 1.6851 1.0407 1.0407 0.8117 0.8117
0.7676 0.6409 0.6409 0.5722 0.5722 0.5375 0.5375 0.3622 0.3622 0.1290
0.3118 0.2933 0.2933 0.2758 0.2380 0.2311 0.2149 0.1936 0.1884 0.1814
0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.77683702
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404860.43069805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.34646550
PAW double counting = 66642.43273748 -65019.25102091
entropy T*S EENTRO = 0.00754182
eigenvalues EBANDS = -2351.70740342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.01743120 eV
energy without entropy = -399.02497302 energy(sigma->0) = -399.01994514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14897
total energy-change (2. order) :-0.4507896E+00 (-0.1280845E-01)
number of electron 674.0000008 magnetization 8.0119963
augmentation part 200.1181610 magnetization 6.8623685
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.295406 electrons x Angstroem
Tr[quadrupol] -14451.926659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002553 eV
added-field ion interaction -24.515430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52994E+00 rms(broyden)= 0.52993E+00
rms(prec ) = 0.58402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
11.8254 3.0936 3.0936 2.0717 1.9356 1.9356 1.0789 1.0789 0.8363 0.8363
0.8255 0.8255 0.7710 0.5719 0.5719 0.5337 0.4942 0.3699 0.3699 0.1290
0.3126 0.3012 0.3012 0.2854 0.2516 0.2364 0.2306 0.1935 0.1884 0.1813
0.1813 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.13430944
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404882.91919494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.20464750
PAW double counting = 66693.69072768 -65070.74447713
entropy T*S EENTRO = 0.01163079
eigenvalues EBANDS = -2321.65397346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46822078 eV
energy without entropy = -399.47985157 energy(sigma->0) = -399.47209771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15314
total energy-change (2. order) :-0.3901306E+00 (-0.1776490E-01)
number of electron 674.0000008 magnetization 4.8048313
augmentation part 200.1587299 magnetization 3.7395233
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.424120 electrons x Angstroem
Tr[quadrupol] -14453.734653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005262 eV
added-field ion interaction -37.728049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47464E+00 rms(broyden)= 0.47463E+00
rms(prec ) = 0.54812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
15.1314 2.9283 2.9283 2.0114 2.0114 1.9245 1.0761 1.0761 0.9783 0.9783
0.7858 0.7858 0.5718 0.5718 0.6583 0.6583 0.4468 0.4468 0.3812 0.3812
0.1290 0.3124 0.3124 0.2855 0.2855 0.2521 0.2389 0.2306 0.1935 0.1884
0.1820 0.1820 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.91898102
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404906.04916981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.86607214
PAW double counting = 66772.36933609 -65150.41390290
entropy T*S EENTRO = 0.00994739
eigenvalues EBANDS = -2284.36772465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.85835137 eV
energy without entropy = -399.86829876 energy(sigma->0) = -399.86166717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14124
total energy-change (2. order) :-0.1904501E+00 (-0.1022275E-01)
number of electron 674.0000008 magnetization 2.8999293
augmentation part 200.2588876 magnetization 2.2467217
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.498793 electrons x Angstroem
Tr[quadrupol] -14454.759228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007279 eV
added-field ion interaction -44.370671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28249E+00 rms(broyden)= 0.28243E+00
rms(prec ) = 0.32043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
18.1545 2.9118 2.9118 1.8493 1.8493 1.8083 1.4505 1.4505 0.9850 0.9850
0.7791 0.7791 0.6999 0.6999 0.5717 0.5717 0.5583 0.3939 0.3939 0.1290
0.3759 0.3575 0.3140 0.2975 0.2914 0.2914 0.2403 0.2403 0.2307 0.1935
0.1884 0.1817 0.1817 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.27434339
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404898.72324138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33559628
PAW double counting = 66810.38747238 -65189.35574021
entropy T*S EENTRO = 0.00479247
eigenvalues EBANDS = -2283.78013371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.04880144 eV
energy without entropy = -400.05359391 energy(sigma->0) = -400.05039893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12350
total energy-change (2. order) :-0.4112621E+00 (-0.3036598E-02)
number of electron 674.0000008 magnetization 2.7128220
augmentation part 200.3037510 magnetization 2.3929591
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.576060 electrons x Angstroem
Tr[quadrupol] -14455.523556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009708 eV
added-field ion interaction -47.806585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21567E+00 rms(broyden)= 0.21564E+00
rms(prec ) = 0.24213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
19.0713 2.9480 2.9480 1.8276 1.8276 1.7925 1.5913 1.5913 1.0039 1.0039
0.7760 0.7760 0.5718 0.5718 0.6842 0.6842 0.5795 0.4713 0.4713 0.3843
0.3843 0.1290 0.3201 0.3073 0.3073 0.2800 0.2800 0.2387 0.2387 0.2303
0.1935 0.1884 0.1816 0.1816 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.83599920
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404891.34822723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71848046
PAW double counting = 66831.72303045 -65211.27721632
entropy T*S EENTRO = 0.00182787
eigenvalues EBANDS = -2286.92206729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.46006353 eV
energy without entropy = -400.46189140 energy(sigma->0) = -400.46067282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10868
total energy-change (2. order) :-0.8654247E-01 (-0.1107929E-02)
number of electron 674.0000008 magnetization 2.7246535
augmentation part 200.3078252 magnetization 2.4279306
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.576139 electrons x Angstroem
Tr[quadrupol] -14455.511831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009711 eV
added-field ion interaction -46.094185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20691E+00 rms(broyden)= 0.20691E+00
rms(prec ) = 0.23724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3040
20.0535 2.8751 2.8751 1.9168 1.9168 1.7592 1.7592 1.6389 1.0246 1.0246
0.7618 0.7618 0.7584 0.7584 0.5718 0.5718 0.6201 0.5491 0.4476 0.3951
0.3951 0.1290 0.3554 0.3103 0.3103 0.2835 0.2835 0.2415 0.2415 0.2303
0.2063 0.1935 0.1884 0.1816 0.1816 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.54839647
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404882.08480761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53675060
PAW double counting = 66833.55439466 -65213.23434929
entropy T*S EENTRO = 0.00228302
eigenvalues EBANDS = -2297.67738319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.54660600 eV
energy without entropy = -400.54888902 energy(sigma->0) = -400.54736701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10797
total energy-change (2. order) :-0.3601950E-01 (-0.1014549E-02)
number of electron 674.0000008 magnetization 2.7872587
augmentation part 200.3224563 magnetization 2.4704110
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.539351 electrons x Angstroem
Tr[quadrupol] -14455.117163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008510 eV
added-field ion interaction -41.541669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18233E+00 rms(broyden)= 0.18233E+00
rms(prec ) = 0.21096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
20.7969 2.7508 2.7508 1.9928 1.9928 1.9402 1.9402 1.5107 1.0324 1.0324
0.8389 0.8389 0.7648 0.7648 0.5718 0.5718 0.6508 0.6088 0.4222 0.4222
0.3815 0.3815 0.1290 0.3194 0.3194 0.2888 0.2888 0.2773 0.2391 0.2391
0.2303 0.1935 0.1884 0.1816 0.1816 0.1713 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.10211350
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404863.88397434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.35766867
PAW double counting = 66838.68344076 -65218.52079517
entropy T*S EENTRO = 0.00164075
eigenvalues EBANDS = -2320.13082901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.58262550 eV
energy without entropy = -400.58426625 energy(sigma->0) = -400.58317241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11114
total energy-change (2. order) :-0.4630167E-01 (-0.1229013E-02)
number of electron 674.0000008 magnetization 2.7930328
augmentation part 200.3460052 magnetization 2.4489554
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.476218 electrons x Angstroem
Tr[quadrupol] -14454.368289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006635 eV
added-field ion interaction -35.258214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14034E+00 rms(broyden)= 0.14033E+00
rms(prec ) = 0.16055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
21.0010 2.6644 2.6644 2.2118 2.2118 1.8644 1.7014 1.7014 1.0290 1.0290
0.9285 0.9285 0.7740 0.7740 0.5718 0.5718 0.6423 0.6423 0.5597 0.3923
0.3923 0.3717 0.3717 0.1290 0.3049 0.3049 0.2898 0.2898 0.2683 0.2387
0.2387 0.2301 0.1935 0.1884 0.1816 0.1816 0.1716 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.38744421
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404838.03077255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12541793
PAW double counting = 66842.62029120 -65222.63801812
entropy T*S EENTRO = 0.00146267
eigenvalues EBANDS = -2351.90286184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.62892716 eV
energy without entropy = -400.63038983 energy(sigma->0) = -400.62941472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10661
total energy-change (2. order) :-0.7295227E-01 (-0.6102141E-03)
number of electron 674.0000008 magnetization 2.7385821
augmentation part 200.3634328 magnetization 2.3795719
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.420451 electrons x Angstroem
Tr[quadrupol] -14453.627683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005172 eV
added-field ion interaction -29.874901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12364E+00 rms(broyden)= 0.12364E+00
rms(prec ) = 0.14059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
21.0689 2.5528 2.5528 2.4851 2.4851 2.0951 1.5670 1.5670 1.0161 1.0161
0.9950 0.9950 0.7840 0.7840 0.5718 0.5718 0.6447 0.6447 0.5607 0.4485
0.4485 0.3769 0.3769 0.1290 0.3580 0.3116 0.3116 0.2856 0.2856 0.2618
0.2383 0.2383 0.2304 0.1935 0.1884 0.1816 0.1816 0.1717 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.77221991
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404816.25586293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.92270309
PAW double counting = 66834.59361238 -65214.65890996
entropy T*S EENTRO = 0.00140219
eigenvalues EBANDS = -2378.88515346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.70187943 eV
energy without entropy = -400.70328162 energy(sigma->0) = -400.70234683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10863
total energy-change (2. order) :-0.1226359E+00 (-0.4975490E-03)
number of electron 674.0000008 magnetization 2.5840657
augmentation part 200.3784172 magnetization 2.2219768
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.351445 electrons x Angstroem
Tr[quadrupol] -14452.681207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003613 eV
added-field ion interaction -24.971702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11507E+00 rms(broyden)= 0.11507E+00
rms(prec ) = 0.13356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
21.3792 3.0291 3.0291 2.4454 2.4454 1.8944 1.5687 1.5687 1.1989 1.1989
1.0003 1.0003 0.7655 0.7655 0.7605 0.7605 0.5718 0.5718 0.6266 0.5994
0.4009 0.4009 0.3879 0.3879 0.1290 0.3153 0.3153 0.2889 0.2889 0.2815
0.2523 0.2384 0.2384 0.2301 0.1935 0.1884 0.1816 0.1816 0.1717 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.67697717
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404793.32092474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68634912
PAW double counting = 66825.05093829 -65205.11629623
entropy T*S EENTRO = 0.00157160
eigenvalues EBANDS = -2406.61123985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.82451530 eV
energy without entropy = -400.82608690 energy(sigma->0) = -400.82503916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12497
total energy-change (2. order) :-0.2110858E+00 (-0.1376514E-02)
number of electron 674.0000008 magnetization 2.0225011
augmentation part 200.4011389 magnetization 1.6578112
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.216986 electrons x Angstroem
Tr[quadrupol] -14450.711565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001377 eV
added-field ion interaction -14.770393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95990E-01 rms(broyden)= 0.95985E-01
rms(prec ) = 0.11062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
21.7377 3.4117 3.4117 2.4640 2.4640 1.9191 1.9191 1.3218 1.3218 1.3011
1.0051 1.0051 0.7631 0.7631 0.7877 0.7877 0.7365 0.5718 0.5718 0.5620
0.4813 0.4008 0.4008 0.3753 0.3753 0.1290 0.3095 0.3095 0.2860 0.2860
0.2862 0.2479 0.2387 0.2387 0.2302 0.1935 0.1884 0.1816 0.1816 0.1717
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.88052224
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404747.15066970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27570360
PAW double counting = 66820.85404684 -65200.96367061
entropy T*S EENTRO = 0.00130444
eigenvalues EBANDS = -2462.74094725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.03560110 eV
energy without entropy = -401.03690554 energy(sigma->0) = -401.03603591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12794
total energy-change (2. order) :-0.6941463E-01 (-0.1530809E-02)
number of electron 674.0000008 magnetization 0.9497790
augmentation part 200.4242343 magnetization 0.6657084
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.084075 electrons x Angstroem
Tr[quadrupol] -14448.642296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction -5.221365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67917E-01 rms(broyden)= 0.67913E-01
rms(prec ) = 0.78565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
22.2558 3.7528 3.7528 2.5016 2.5016 2.2254 2.2254 1.4350 1.4350 1.0071
1.0071 1.1615 0.7660 0.7660 0.8747 0.8241 0.8241 0.5718 0.5718 0.6079
0.6079 0.4085 0.4085 0.3791 0.3791 0.1290 0.3285 0.3116 0.3116 0.2863
0.2863 0.2720 0.2440 0.2384 0.2384 0.2302 0.1935 0.1884 0.1816 0.1816
0.1717 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.43072122
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404698.55782653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01209170
PAW double counting = 66821.10920296 -65201.28138641
entropy T*S EENTRO = 0.00037387
eigenvalues EBANDS = -2520.62630189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.10501573 eV
energy without entropy = -401.10538960 energy(sigma->0) = -401.10514036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12793
total energy-change (2. order) :-0.8435171E-01 (-0.1691194E-02)
number of electron 674.0000008 magnetization 0.6974937
augmentation part 200.4477948 magnetization 0.6059301
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.009654 electrons x Angstroem
Tr[quadrupol] -14446.850523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.225086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36281E-01 rms(broyden)= 0.36273E-01
rms(prec ) = 0.39481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
22.2735 3.7122 3.7122 2.4982 2.4982 2.4368 2.4368 1.4472 1.4472 1.0074
1.0074 1.0611 1.0611 0.7664 0.7664 0.8128 0.8128 0.5718 0.5718 0.6972
0.5734 0.4898 0.4044 0.4044 0.3878 0.3878 0.1290 0.3233 0.3116 0.3116
0.2867 0.2867 0.2694 0.2421 0.2391 0.2391 0.2302 0.1935 0.1884 0.1816
0.1816 0.1717 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87737630
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404654.44500856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.75934041
PAW double counting = 66825.24491394 -65205.49958118
entropy T*S EENTRO = -0.00095053
eigenvalues EBANDS = -2569.93356716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.18936744 eV
energy without entropy = -401.18841691 energy(sigma->0) = -401.18905059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11403
total energy-change (2. order) :-0.9689485E-01 (-0.4748008E-03)
number of electron 674.0000008 magnetization 0.6151496
augmentation part 200.4491488 magnetization 0.5631333
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.029585 electrons x Angstroem
Tr[quadrupol] -14446.088552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.689806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34202E-01 rms(broyden)= 0.34201E-01
rms(prec ) = 0.36977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3576
22.1917 4.4747 2.4969 2.4969 2.8523 2.8523 2.6795 1.4227 1.4227 1.3167
1.3167 1.0063 1.0063 0.7680 0.7680 0.8167 0.8167 0.5718 0.5718 0.6761
0.6761 0.6013 0.4074 0.4074 0.4131 0.3824 0.3824 0.1290 0.3130 0.3130
0.3085 0.2867 0.2867 0.2698 0.2427 0.2388 0.2388 0.2302 0.1935 0.1884
0.1816 0.1816 0.1717 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34207255
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404639.24426606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.61776960
PAW double counting = 66833.72613672 -65214.01380027
entropy T*S EENTRO = -0.00112286
eigenvalues EBANDS = -2585.52116130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.28626229 eV
energy without entropy = -401.28513943 energy(sigma->0) = -401.28588800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12000
total energy-change (2. order) :-0.1192362E+00 (-0.7352391E-03)
number of electron 674.0000008 magnetization 0.2753655
augmentation part 200.4419169 magnetization 0.2204610
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.048915 electrons x Angstroem
Tr[quadrupol] -14445.184109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 1.140515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46077E-01 rms(broyden)= 0.46075E-01
rms(prec ) = 0.56547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
22.6634 6.2306 2.4569 2.4569 2.7172 2.1411 2.1411 1.3394 1.3394 1.0453
1.0453 0.7666 0.7666 0.7776 0.7776 0.6816 0.6816 0.5401 0.5401 0.4264
0.4264 0.4659 0.0965 0.3584 0.3315 0.3093 0.3093 0.3006 0.1671 0.1730
0.1801 0.1801 0.1883 0.1931 0.2740 0.2669 0.2291 0.2394 0.2436 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.79273742
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404624.10086059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48237307
PAW double counting = 66843.84007883 -65224.09669257
entropy T*S EENTRO = -0.00118285
eigenvalues EBANDS = -2601.13006115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.40549850 eV
energy without entropy = -401.40431564 energy(sigma->0) = -401.40510421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11807
total energy-change (2. order) :-0.7329605E-01 (-0.5138200E-03)
number of electron 674.0000008 magnetization 0.0581162
augmentation part 200.4304410 magnetization 0.0662464
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.004911 electrons x Angstroem
Tr[quadrupol] -14445.485568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.143822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28480E-01 rms(broyden)= 0.28477E-01
rms(prec ) = 0.34941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
22.9121 7.4661 2.4623 2.4623 2.7752 2.3010 2.3010 1.3513 1.3513 1.0964
1.0964 0.7624 0.7624 0.8117 0.8117 0.7017 0.7017 0.5930 0.5178 0.5178
0.4248 0.4248 0.0956 0.4405 0.3594 0.3171 0.3098 0.3098 0.1671 0.1724
0.1802 0.1802 0.1883 0.1930 0.2897 0.2739 0.2665 0.2291 0.2471 0.2440
0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79611417
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404633.33117197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48519896
PAW double counting = 66847.40853979 -65227.58234546
entropy T*S EENTRO = -0.00083740
eigenvalues EBANDS = -2591.06240197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.47879455 eV
energy without entropy = -401.47795715 energy(sigma->0) = -401.47851542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11251
total energy-change (2. order) :-0.4143057E-01 (-0.2486698E-03)
number of electron 674.0000008 magnetization -0.0225164
augmentation part 200.4296075 magnetization 0.0154801
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.004005 electrons x Angstroem
Tr[quadrupol] -14445.287473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.129238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21186E-01 rms(broyden)= 0.21183E-01
rms(prec ) = 0.23867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
23.1199 8.3730 2.4701 2.4701 2.8758 2.3485 2.3485 1.3527 1.3527 1.1601
1.0019 1.0019 0.7559 0.7559 0.7672 0.7672 0.6517 0.6517 0.5449 0.5449
0.4231 0.4231 0.4784 0.0934 0.3647 0.3480 0.3140 0.3140 0.1671 0.1719
0.1804 0.1804 0.1884 0.1932 0.2984 0.2774 0.2290 0.2674 0.2634 0.2394
0.2466 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78153013
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404630.31222857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45164747
PAW double counting = 66850.91897413 -65231.07777352
entropy T*S EENTRO = -0.00099399
eigenvalues EBANDS = -2594.08949011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.52022512 eV
energy without entropy = -401.51923113 energy(sigma->0) = -401.51989379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11222
total energy-change (2. order) :-0.3025169E-01 (-0.1568948E-03)
number of electron 674.0000008 magnetization -0.0378380
augmentation part 200.4272200 magnetization 0.0035638
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.006988 electrons x Angstroem
Tr[quadrupol] -14445.237996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.246338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19064E-01 rms(broyden)= 0.19063E-01
rms(prec ) = 0.23566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
23.0932 8.8633 2.4831 2.4831 2.8939 2.3045 2.3045 1.5017 1.3451 1.3451
0.9808 0.9808 0.7604 0.7604 0.8202 0.8202 0.7274 0.7274 0.5672 0.5349
0.5349 0.4243 0.4243 0.0937 0.4307 0.3644 0.3403 0.3011 0.3011 0.3045
0.1671 0.1723 0.1804 0.1804 0.1884 0.1930 0.2712 0.2674 0.2290 0.2547
0.2485 0.2440 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40595281
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404630.75505095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43775721
PAW double counting = 66849.82522825 -65229.95603404
entropy T*S EENTRO = -0.00103312
eigenvalues EBANDS = -2593.31540631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.55047681 eV
energy without entropy = -401.54944369 energy(sigma->0) = -401.55013243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11173
total energy-change (2. order) :-0.3064338E-01 (-0.9588790E-04)
number of electron 674.0000008 magnetization -0.0308470
augmentation part 200.4277433 magnetization 0.0042717
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.020501 electrons x Angstroem
Tr[quadrupol] -14445.292687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.783842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19010E-01 rms(broyden)= 0.19010E-01
rms(prec ) = 0.25311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
22.9914 9.5323 2.4886 2.4886 2.8511 2.5396 2.1614 2.1614 1.3602 1.3602
1.0311 1.0311 0.9275 0.7563 0.7563 0.7625 0.7625 0.6767 0.6767 0.5338
0.5338 0.4258 0.4258 0.0935 0.4631 0.3827 0.3551 0.1671 0.1724 0.1803
0.1803 0.1884 0.1930 0.3247 0.3021 0.3021 0.2984 0.2290 0.2717 0.2667
0.2393 0.2439 0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86843795
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404632.51070184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42012491
PAW double counting = 66846.80580171 -65226.92763468
entropy T*S EENTRO = -0.00101268
eigenvalues EBANDS = -2591.04424490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.58112019 eV
energy without entropy = -401.58010750 energy(sigma->0) = -401.58078263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11660
total energy-change (2. order) :-0.5668703E-01 (-0.1064134E-03)
number of electron 674.0000008 magnetization -0.0784443
augmentation part 200.4300342 magnetization -0.0545202
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.033822 electrons x Angstroem
Tr[quadrupol] -14445.371317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -1.394083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13294E-01 rms(broyden)= 0.13293E-01
rms(prec ) = 0.18171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3552
18.4362 8.4586 2.2774 2.2774 2.5974 2.2702 1.5205 1.5205 1.2079 1.2079
0.9362 0.9362 0.8390 0.8390 0.7949 0.7949 0.5642 0.5642 0.5368 0.5368
0.0922 0.3859 0.3758 0.3758 0.3679 0.1667 0.1704 0.1817 0.1817 0.1925
0.2028 0.3122 0.2906 0.2807 0.2802 0.2667 0.2358 0.2387 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25817583
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404634.46193812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37605444
PAW double counting = 66843.03984554 -65223.16194231
entropy T*S EENTRO = -0.00091847
eigenvalues EBANDS = -2588.49519347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.63780722 eV
energy without entropy = -401.63688874 energy(sigma->0) = -401.63750106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.3495852E-01 (-0.3775749E-04)
number of electron 674.0000008 magnetization -0.0136336
augmentation part 200.4315838 magnetization 0.0154256
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.043452 electrons x Angstroem
Tr[quadrupol] -14445.497746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -1.920651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90149E-02 rms(broyden)= 0.90142E-02
rms(prec ) = 0.98675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
18.5493 10.0067 2.3226 2.3226 2.5159 2.5159 1.5312 1.5312 1.2206 1.2206
0.9368 0.9368 0.9209 0.8148 0.8148 0.7081 0.7081 0.6091 0.6091 0.4717
0.0914 0.3855 0.3855 0.3940 0.3577 0.3434 0.1667 0.1706 0.2020 0.1928
0.1825 0.1825 0.3118 0.2886 0.2814 0.2769 0.2651 0.2355 0.2386 0.2458
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.73158650
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404637.28136321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35085137
PAW double counting = 66840.14257074 -65220.26581250
entropy T*S EENTRO = -0.00091651
eigenvalues EBANDS = -2585.15779146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.67276574 eV
energy without entropy = -401.67184923 energy(sigma->0) = -401.67246024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10929
total energy-change (2. order) :-0.2632423E-01 (-0.3015154E-04)
number of electron 674.0000008 magnetization -0.0342271
augmentation part 200.4305206 magnetization -0.0207172
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.047404 electrons x Angstroem
Tr[quadrupol] -14445.499600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction -2.095331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46298E-02 rms(broyden)= 0.46286E-02
rms(prec ) = 0.51556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
18.5504 10.5237 2.3295 2.3295 2.5707 2.5707 1.6032 1.6032 1.3663 1.1748
1.1748 0.9616 0.9616 0.7750 0.7750 0.7830 0.7830 0.5790 0.5790 0.5009
0.5009 0.0905 0.3926 0.3767 0.3767 0.3626 0.1666 0.1700 0.1824 0.1824
0.1928 0.2019 0.3113 0.3038 0.2835 0.2835 0.2710 0.2655 0.2347 0.2390
0.2449 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.55689590
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404637.62575417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32769722
PAW double counting = 66840.63178487 -65220.76376955
entropy T*S EENTRO = -0.00087236
eigenvalues EBANDS = -2584.63318121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.69908997 eV
energy without entropy = -401.69821762 energy(sigma->0) = -401.69879919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9854
total energy-change (2. order) :-0.1507770E-01 (-0.1724774E-04)
number of electron 674.0000008 magnetization -0.0415679
augmentation part 200.4309407 magnetization -0.0253913
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.054833 electrons x Angstroem
Tr[quadrupol] -14445.585840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction -2.423688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41354E-02 rms(broyden)= 0.41350E-02
rms(prec ) = 0.44423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
18.6656 10.7058 3.0223 2.3259 2.3259 2.4185 2.1771 1.5408 1.5408 1.1485
1.1485 0.9693 0.9693 0.7955 0.7955 0.6960 0.6960 0.6463 0.6463 0.5935
0.1007 0.4676 0.4138 0.4138 0.3666 0.3598 0.3403 0.1661 0.1689 0.1811
0.1811 0.1926 0.2023 0.3086 0.3028 0.2833 0.2833 0.2711 0.2659 0.2274
0.2456 0.2420 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22851682
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404639.33633379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31669279
PAW double counting = 66839.43054456 -65219.56763320
entropy T*S EENTRO = -0.00084889
eigenvalues EBANDS = -2582.59321531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.71416768 eV
energy without entropy = -401.71331878 energy(sigma->0) = -401.71388471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9273
total energy-change (2. order) :-0.6595175E-02 (-0.1058251E-04)
number of electron 674.0000008 magnetization -0.0119318
augmentation part 200.4305978 magnetization 0.0034063
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.061309 electrons x Angstroem
Tr[quadrupol] -14445.656076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -2.892905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32234E-02 rms(broyden)= 0.32230E-02
rms(prec ) = 0.33872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
18.4975 11.0350 3.7149 2.3384 2.3384 2.3597 2.3597 1.5326 1.5326 1.1770
1.1770 0.9713 0.9713 0.8297 0.7969 0.7969 0.6940 0.6940 0.5987 0.5774
0.5774 0.4807 0.1017 0.3767 0.3767 0.3904 0.3622 0.1661 0.1689 0.1812
0.1812 0.1926 0.2021 0.3187 0.3066 0.2268 0.2900 0.2763 0.2763 0.2657
0.2627 0.2456 0.2422 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75927791
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404641.00558184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31347944
PAW double counting = 66838.31047286 -65218.44843647
entropy T*S EENTRO = -0.00083716
eigenvalues EBANDS = -2580.45724693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72076285 eV
energy without entropy = -401.71992569 energy(sigma->0) = -401.72048380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8329
total energy-change (2. order) :-0.2486895E-02 (-0.4836213E-05)
number of electron 674.0000008 magnetization -0.0123044
augmentation part 200.4294837 magnetization -0.0051487
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.065948 electrons x Angstroem
Tr[quadrupol] -14445.582707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -5.276192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26040E-02 rms(broyden)= 0.26035E-02
rms(prec ) = 0.34241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
13.6323 11.1654 3.6791 2.1300 2.1300 2.4296 2.0462 1.3277 1.3277 1.1729
1.1729 0.9362 0.9362 0.6503 0.6503 0.6959 0.6959 0.5737 0.4728 0.4728
0.1035 0.3966 0.3681 0.3681 0.3318 0.1658 0.1689 0.1905 0.1905 0.1820
0.2120 0.3093 0.2996 0.2818 0.2696 0.2581 0.2581 0.2387 0.2418 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.37597283
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404641.93212507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31310536
PAW double counting = 66838.12737669 -65218.26444485
entropy T*S EENTRO = -0.00085425
eigenvalues EBANDS = -2577.15038980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72324975 eV
energy without entropy = -401.72239550 energy(sigma->0) = -401.72296500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7203
total energy-change (2. order) :-0.1476601E-02 (-0.1831475E-05)
number of electron 674.0000008 magnetization -0.0233379
augmentation part 200.4295282 magnetization -0.0172406
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.067970 electrons x Angstroem
Tr[quadrupol] -14445.537498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -6.451991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26246E-02 rms(broyden)= 0.26243E-02
rms(prec ) = 0.36296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
14.0342 11.0676 4.2699 2.1270 2.1270 2.4315 2.0166 1.3569 1.3569 1.1971
1.1971 1.0588 0.6496 0.6496 0.8122 0.8122 0.6781 0.6781 0.5133 0.5034
0.1033 0.3982 0.3646 0.3646 0.3664 0.1659 0.1689 0.1820 0.1909 0.1909
0.3236 0.2105 0.3014 0.2976 0.2754 0.2694 0.2603 0.2387 0.2412 0.2488
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.20016656
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404642.10795493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31149298
PAW double counting = 66838.01672710 -65218.15267416
entropy T*S EENTRO = -0.00086422
eigenvalues EBANDS = -2575.79972901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72472635 eV
energy without entropy = -401.72386213 energy(sigma->0) = -401.72443828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7038
total energy-change (2. order) :-0.1094681E-02 (-0.1536122E-05)
number of electron 674.0000008 magnetization -0.0267072
augmentation part 200.4300406 magnetization -0.0188890
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.070556 electrons x Angstroem
Tr[quadrupol] -14445.538040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction -7.118402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20684E-02 rms(broyden)= 0.20678E-02
rms(prec ) = 0.25862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
14.5123 11.0960 4.3935 2.1158 2.1158 2.4462 1.9784 1.5280 1.5280 1.1895
1.1895 1.0806 0.8417 0.8417 0.6495 0.6495 0.6753 0.6753 0.5867 0.5103
0.4503 0.1007 0.3991 0.3695 0.3695 0.1658 0.1689 0.1821 0.1907 0.1907
0.2121 0.3217 0.3180 0.2975 0.2975 0.2741 0.2694 0.2603 0.2376 0.2376
0.2450 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.53374538
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404642.51346810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31036020
PAW double counting = 66837.73004986 -65217.86705240
entropy T*S EENTRO = -0.00085581
eigenvalues EBANDS = -2574.72670950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72582103 eV
energy without entropy = -401.72496522 energy(sigma->0) = -401.72553576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5803
total energy-change (2. order) :-0.7475017E-03 (-0.7340168E-06)
number of electron 674.0000008 magnetization -0.0168603
augmentation part 200.4301076 magnetization -0.0090251
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.071575 electrons x Angstroem
Tr[quadrupol] -14445.531561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -7.434856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15820E-02 rms(broyden)= 0.15814E-02
rms(prec ) = 0.17553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
14.6042 11.3459 4.6276 2.1195 2.1195 2.4645 2.0057 2.0057 1.3040 1.3040
1.3060 1.0860 0.8715 0.8715 0.6649 0.6649 0.6850 0.6850 0.6476 0.5487
0.4755 0.1008 0.3974 0.3538 0.3538 0.3673 0.1659 0.1691 0.1820 0.1909
0.1909 0.3267 0.2121 0.3103 0.2981 0.2863 0.2322 0.2405 0.2442 0.2479
0.2685 0.2635 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.21728712
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404642.58608848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30899421
PAW double counting = 66837.76743808 -65217.90446131
entropy T*S EENTRO = -0.00085673
eigenvalues EBANDS = -2574.33699077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72656853 eV
energy without entropy = -401.72571180 energy(sigma->0) = -401.72628295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6826
total energy-change (2. order) :-0.2724284E-03 (-0.8382839E-06)
number of electron 674.0000008 magnetization -0.0096811
augmentation part 200.4302380 magnetization -0.0041935
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.070091 electrons x Angstroem
Tr[quadrupol] -14445.745278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction -3.307280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21665E-02 rms(broyden)= 0.21659E-02
rms(prec ) = 0.30481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
15.1394 11.3979 4.7330 2.1232 2.1232 2.4735 2.1926 1.9042 1.3065 1.3065
1.3106 1.1285 0.9147 0.9147 0.6613 0.6613 0.6855 0.6668 0.6668 0.6268
0.4995 0.0737 0.4341 0.3608 0.3608 0.3670 0.3347 0.1668 0.1699 0.1888
0.1888 0.1822 0.1997 0.3163 0.3042 0.2932 0.2831 0.2277 0.2642 0.2642
0.2401 0.2477 0.2462 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34486860
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404642.81471015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30890964
PAW double counting = 66837.94699026 -65218.08468557
entropy T*S EENTRO = -0.00086260
eigenvalues EBANDS = -2578.23546049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72684096 eV
energy without entropy = -401.72597836 energy(sigma->0) = -401.72655343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4229
total energy-change (2. order) :-0.3863662E-04 (-0.1561111E-06)
number of electron 674.0000008 magnetization -0.0143738
augmentation part 200.4300929 magnetization -0.0106343
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.069773 electrons x Angstroem
Tr[quadrupol] -14445.843190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -1.418654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16042E-02 rms(broyden)= 0.16038E-02
rms(prec ) = 0.23141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
11.3593 4.9202 2.8334 2.8334 2.6630 2.4446 1.8784 1.3824 1.3287 1.3287
0.9892 0.8416 0.8416 0.6299 0.6299 0.8025 0.6576 0.6576 0.5316 0.0842
0.4442 0.3813 0.3554 0.3554 0.3586 0.1663 0.1692 0.1792 0.1822 0.2217
0.2217 0.3257 0.3030 0.2825 0.2825 0.2671 0.2390 0.2458 0.2458 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23349588
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404642.86294888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30875107
PAW double counting = 66838.01012345 -65218.14759059
entropy T*S EENTRO = -0.00086071
eigenvalues EBANDS = -2580.07595915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72687960 eV
energy without entropy = -401.72601889 energy(sigma->0) = -401.72659269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4051
total energy-change (2. order) :-0.6714226E-04 (-0.9228918E-07)
number of electron 674.0000008 magnetization -0.0022325
augmentation part 200.4300426 magnetization 0.0024366
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.070602 electrons x Angstroem
Tr[quadrupol] -14445.890702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction -0.592912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78779E-03 rms(broyden)= 0.78664E-03
rms(prec ) = 0.80865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
11.3688 5.1775 2.7445 2.7445 2.7041 2.4415 2.2465 1.4922 1.4922 1.0157
1.0157 0.9906 0.6874 0.6874 0.8531 0.8531 0.7566 0.6309 0.5942 0.4969
0.0728 0.3662 0.3662 0.3611 0.3515 0.3355 0.3355 0.1650 0.1688 0.1792
0.1821 0.2139 0.2139 0.2947 0.2791 0.2791 0.2672 0.2385 0.2456 0.2456
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05923492
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404642.90033918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30832109
PAW double counting = 66837.93203569 -65218.06941505
entropy T*S EENTRO = -0.00085910
eigenvalues EBANDS = -2580.86403444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72694674 eV
energy without entropy = -401.72608764 energy(sigma->0) = -401.72666037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6412
total energy-change (2. order) :-0.1246281E-03 (-0.4451777E-06)
number of electron 674.0000008 magnetization -0.0039744
augmentation part 200.4296649 magnetization -0.0023036
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.072246 electrons x Angstroem
Tr[quadrupol] -14445.908672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -0.391165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14551E-02 rms(broyden)= 0.14545E-02
rms(prec ) = 0.21167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
11.3902 5.1981 2.8574 2.8574 2.6172 2.6172 2.3665 1.5648 1.5648 1.0244
1.0244 0.6774 0.6774 0.9395 0.8530 0.8530 0.7377 0.6479 0.6479 0.0511
0.4957 0.4957 0.3920 0.3387 0.3387 0.3550 0.3550 0.1669 0.1703 0.1796
0.1831 0.2090 0.2090 0.3136 0.2894 0.2780 0.2780 0.2683 0.2383 0.2489
0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26097445
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404643.02211540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30850527
PAW double counting = 66838.10222763 -65218.23915124
entropy T*S EENTRO = -0.00085717
eigenvalues EBANDS = -2580.94476425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72707137 eV
energy without entropy = -401.72621419 energy(sigma->0) = -401.72678564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3118
total energy-change (2. order) :-0.1383816E-03 (-0.6080150E-07)
number of electron 674.0000008 magnetization -0.0079592
augmentation part 200.4297486 magnetization -0.0061565
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.072656 electrons x Angstroem
Tr[quadrupol] -14445.911542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction -0.393385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11773E-02 rms(broyden)= 0.11767E-02
rms(prec ) = 0.17135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
11.4117 5.3702 2.7636 2.7636 2.6712 2.6385 2.5558 1.6166 1.6166 1.1606
0.7308 0.7308 1.0079 0.8815 0.8815 0.8766 0.7337 0.6864 0.6864 0.0706
0.5372 0.5372 0.4092 0.1676 0.1723 0.1723 0.1930 0.1930 0.1816 0.3706
0.3397 0.3397 0.3553 0.3210 0.2952 0.2858 0.2806 0.2657 0.2657 0.2379
0.2428 0.2463 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25875327
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404643.03229221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30829179
PAW double counting = 66838.09937624 -65218.23608897
entropy T*S EENTRO = -0.00085873
eigenvalues EBANDS = -2580.93250048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72720975 eV
energy without entropy = -401.72635102 energy(sigma->0) = -401.72692350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3414
total energy-change (2. order) :-0.1335186E-03 (-0.6158672E-07)
number of electron 674.0000008 magnetization -0.0086239
augmentation part 200.4298626 magnetization -0.0061055
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.073138 electrons x Angstroem
Tr[quadrupol] -14445.917561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction -0.395993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71986E-03 rms(broyden)= 0.71881E-03
rms(prec ) = 0.93641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1297
11.4380 5.5050 2.7613 2.7613 3.0180 2.5847 2.5847 1.6825 1.6825 1.2421
0.7536 0.7536 1.0185 0.9205 0.9205 0.9072 0.7438 0.6617 0.6039 0.6039
0.5718 0.5053 0.0923 0.3566 0.3566 0.3575 0.3291 0.3291 0.1529 0.1616
0.1699 0.1973 0.1973 0.1803 0.1816 0.3208 0.2930 0.2834 0.2667 0.2743
0.2400 0.2485 0.2453 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25614272
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404643.08653378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30809600
PAW double counting = 66838.07492656 -65218.21167477
entropy T*S EENTRO = -0.00085911
eigenvalues EBANDS = -2580.87555024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72734327 eV
energy without entropy = -401.72648416 energy(sigma->0) = -401.72705690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3421
total energy-change (2. order) :-0.1150957E-03 (-0.6846164E-07)
number of electron 674.0000008 magnetization -0.0048335
augmentation part 200.4298834 magnetization -0.0023121
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.073814 electrons x Angstroem
Tr[quadrupol] -14445.910461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction -0.619892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71339E-03 rms(broyden)= 0.71241E-03
rms(prec ) = 0.92348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
11.3833 5.0712 3.6149 3.6149 1.8152 1.8152 1.5334 1.3167 1.3167 0.8606
0.8606 0.9661 0.9320 0.9320 0.7372 0.7372 0.5984 0.5984 0.0453 0.5359
0.4467 0.3936 0.3138 0.3138 0.1667 0.1715 0.1756 0.1934 0.2093 0.2093
0.3586 0.3476 0.3252 0.2955 0.2806 0.2806 0.2539 0.2419 0.2476 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03224090
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404643.12331057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30793988
PAW double counting = 66838.06586992 -65218.20248993
entropy T*S EENTRO = -0.00085807
eigenvalues EBANDS = -2580.61495984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72745836 eV
energy without entropy = -401.72660029 energy(sigma->0) = -401.72717234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3573
total energy-change (2. order) :-0.8231199E-04 (-0.9174282E-07)
number of electron 674.0000008 magnetization -0.0053092
augmentation part 200.4298425 magnetization -0.0037960
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.074521 electrons x Angstroem
Tr[quadrupol] -14445.902821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction -0.848175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50499E-03 rms(broyden)= 0.50364E-03
rms(prec ) = 0.68676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
11.4020 5.4692 3.7300 3.7300 2.1000 2.0077 1.4476 1.3001 1.3001 0.8381
0.8381 1.0784 1.0020 1.0020 0.7478 0.7478 0.6114 0.6114 0.5591 0.0408
0.4286 0.4286 0.4360 0.3556 0.3281 0.3281 0.1667 0.1702 0.1747 0.1938
0.2116 0.2116 0.3363 0.3117 0.2911 0.2800 0.2800 0.2538 0.2421 0.2437
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80395482
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404643.17034103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30797924
PAW double counting = 66838.12863969 -65218.26516057
entropy T*S EENTRO = -0.00085851
eigenvalues EBANDS = -2580.33986365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72754067 eV
energy without entropy = -401.72668216 energy(sigma->0) = -401.72725450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3514
total energy-change (2. order) :-0.8581572E-04 (-0.8302925E-07)
number of electron 674.0000008 magnetization -0.0025853
augmentation part 200.4298945 magnetization -0.0010784
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.074993 electrons x Angstroem
Tr[quadrupol] -14445.894626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction -1.077297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26471E-03 rms(broyden)= 0.26205E-03
rms(prec ) = 0.26637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
11.4063 5.9470 4.0540 4.0540 2.3390 2.0195 1.5372 1.5372 1.1719 1.1719
0.8208 0.8208 0.9530 0.9530 0.7945 0.7945 0.7000 0.5871 0.5871 0.0335
0.4924 0.4342 0.4342 0.4431 0.3559 0.3270 0.3270 0.3363 0.1667 0.1701
0.1748 0.1934 0.2193 0.2193 0.3138 0.2914 0.2800 0.2800 0.2537 0.2417
0.2431 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57483073
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404643.20173300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30800545
PAW double counting = 66838.11331894 -65218.24976041
entropy T*S EENTRO = -0.00085914
eigenvalues EBANDS = -2580.07953841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72762649 eV
energy without entropy = -401.72676735 energy(sigma->0) = -401.72734011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3340
total energy-change (2. order) :-0.4410843E-04 (-0.7182527E-07)
number of electron 674.0000008 magnetization -0.0021494
augmentation part 200.4298581 magnetization -0.0013309
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.075438 electrons x Angstroem
Tr[quadrupol] -14445.872995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction -1.533845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15516E-03 rms(broyden)= 0.15072E-03
rms(prec ) = 0.15849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
11.4055 6.1181 4.1356 4.1356 2.4164 1.9931 1.7031 1.4951 1.4951 1.0751
1.0751 0.8011 0.8011 1.0056 0.8347 0.8347 0.7303 0.5662 0.5662 0.5953
0.5953 0.0312 0.4230 0.4230 0.3619 0.3619 0.3585 0.1665 0.1705 0.1740
0.1933 0.2142 0.2142 0.3210 0.3113 0.2908 0.2908 0.2774 0.2774 0.2413
0.2434 0.2539 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11828112
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404643.21401611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30804155
PAW double counting = 66838.11619546 -65218.25253104
entropy T*S EENTRO = -0.00085924
eigenvalues EBANDS = -2579.61089167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72767060 eV
energy without entropy = -401.72681136 energy(sigma->0) = -401.72738418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2914
total energy-change (2. order) :-0.2747792E-04 (-0.4320295E-07)
number of electron 674.0000008 magnetization -0.0013927
augmentation part 200.4298594 magnetization -0.0007236
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.075667 electrons x Angstroem
Tr[quadrupol] -14445.860941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -1.764274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12421E-03 rms(broyden)= 0.11862E-03
rms(prec ) = 0.12546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
11.3883 6.5423 4.3137 4.3137 2.4913 2.1608 1.7310 1.4894 1.4894 1.1208
1.1208 0.8610 0.8610 1.0041 0.8337 0.8337 0.7385 0.6619 0.5895 0.5895
0.0293 0.5690 0.5016 0.4492 0.3965 0.3565 0.3274 0.3274 0.3363 0.1664
0.1703 0.1738 0.1934 0.2181 0.2181 0.3121 0.2910 0.2910 0.2781 0.2657
0.2389 0.2410 0.2539 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88785088
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404643.19090009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30797166
PAW double counting = 66838.09611530 -65218.23246298
entropy T*S EENTRO = -0.00085882
eigenvalues EBANDS = -2579.40352336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72769808 eV
energy without entropy = -401.72683926 energy(sigma->0) = -401.72741180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) :-0.1816529E-04 (-0.3771843E-07)
number of electron 674.0000008 magnetization -0.0002972
augmentation part 200.4298517 magnetization 0.0001465
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.075828 electrons x Angstroem
Tr[quadrupol] -14445.848323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -1.994250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81422E-04 rms(broyden)= 0.72595E-04
rms(prec ) = 0.77044E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
10.8527 4.2401 4.2401 2.5957 2.1797 2.1797 1.7847 1.3124 1.3124 1.1204
1.1204 0.9909 0.9095 0.9095 0.8399 0.0059 0.7457 0.6518 0.6518 0.6180
0.5571 0.4102 0.4172 0.1667 0.1763 0.1732 0.3782 0.3569 0.2133 0.3278
0.3278 0.3042 0.3042 0.2385 0.2574 0.2574 0.2847 0.2767 0.2628 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65787427
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404643.16084094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30787662
PAW double counting = 66838.08715891 -65218.22352336
entropy T*S EENTRO = -0.00085865
eigenvalues EBANDS = -2579.20351242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72771624 eV
energy without entropy = -401.72685759 energy(sigma->0) = -401.72743002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2870
total energy-change (2. order) :-0.1460990E-04 (-0.3695130E-07)
number of electron 674.0000008 magnetization -0.0002532
augmentation part 200.4298344 magnetization -0.0001315
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.076228 electrons x Angstroem
Tr[quadrupol] -14445.962613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction 0.269586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15381E-03 rms(broyden)= 0.14931E-03
rms(prec ) = 0.21769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
10.8659 4.3398 4.3398 2.4563 2.4563 2.2463 1.7360 1.7360 1.1627 1.1627
1.1515 1.0102 0.9873 0.0106 0.8672 0.8278 0.7713 0.7112 0.6336 0.6036
0.6036 0.5533 0.4099 0.4099 0.1667 0.1757 0.1723 0.3760 0.3567 0.2151
0.3286 0.3242 0.2379 0.2493 0.2602 0.2602 0.2671 0.2671 0.2969 0.2901
0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92170860
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404643.12975946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30781147
PAW double counting = 66838.06413130 -65218.20051296
entropy T*S EENTRO = -0.00085798
eigenvalues EBANDS = -2581.49836116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72773085 eV
energy without entropy = -401.72687287 energy(sigma->0) = -401.72744486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2500
total energy-change (2. order) :-0.6575137E-05 (-0.1518768E-07)
number of electron 674.0000008 magnetization -0.0002532
augmentation part 200.4298344 magnetization -0.0001315
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.076272 electrons x Angstroem
Tr[quadrupol] -14446.007495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction 1.180019 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83214085
Ewald energy TEWEN = 354786.85747603
-Hartree energ DENC = -404643.10490381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30776190
PAW double counting = 66838.06268444 -65218.19909055
entropy T*S EENTRO = -0.00085794
eigenvalues EBANDS = -2582.43358168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72773743 eV
energy without entropy = -401.72687949 energy(sigma->0) = -401.72745145
--------------------------------------------------------------------------------------------------------
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 -73.9098 2 -73.9026 3 -73.9097 4 -73.9021 5 -73.9028
6 -73.8976 7 -73.9033 8 -73.9029 9 -73.9023 10 -73.9063
11 -73.9106 12 -73.9066 13 -73.9035 14 -73.9070 15 -73.9044
16 -73.9046 17 -74.4134 18 -74.4069 19 -74.4082 20 -74.3885
21 -74.4074 22 -74.3952 23 -74.4041 24 -74.4121 25 -74.3992
26 -74.3999 27 -74.3899 28 -74.3924 29 -74.4169 30 -74.4166
31 -74.3964 32 -74.4167 33 -74.3731 34 -74.3422 35 -74.3983
36 -74.3814 37 -74.3780 38 -74.3792 39 -74.3798 40 -74.3825
41 -74.3750 42 -74.3602 43 -74.3683 44 -74.3814 45 -74.3646
46 -74.3779 47 -74.3999 48 -74.3800 49 -73.8696 50 -73.8508
51 -73.8596 52 -73.8821 53 -73.8443 54 -73.8604 55 -73.8431
56 -73.8762 57 -73.8591 58 -73.8519 59 -73.8527 60 -73.8925
61 -73.8747 62 -73.8397 63 -73.8651 64 -73.8749 65 -37.2383
66 -41.8382 67 -42.1217 68 -42.9513 69 -77.2743 70 -76.9327
71 -76.5656 72 -77.7289 73 -95.6744
E-fermi : -0.2128 XC(G=0): -5.1158 alpha+bet : -5.3821
Fermi energy: -0.2127597921
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3948 1.00000
2 -23.7259 1.00000
3 -22.6799 1.00000
4 -20.9989 1.00000
5 -13.1764 1.00000
6 -10.3379 1.00000
7 -9.8573 1.00000
8 -9.8315 1.00000
9 -9.5755 1.00000
10 -8.4835 1.00000
11 -8.0024 1.00000
12 -7.9997 1.00000
13 -7.9989 1.00000
14 -7.9910 1.00000
15 -7.9892 1.00000
16 -7.9841 1.00000
17 -7.8458 1.00000
18 -7.3729 1.00000
19 -7.3223 1.00000
20 -7.2573 1.00000
21 -7.0661 1.00000
22 -7.0632 1.00000
23 -7.0624 1.00000
24 -6.9361 1.00000
25 -6.9213 1.00000
26 -6.9200 1.00000
27 -6.9176 1.00000
28 -6.9164 1.00000
29 -6.9141 1.00000
30 -6.9117 1.00000
31 -6.9106 1.00000
32 -6.9096 1.00000
33 -6.4636 1.00000
34 -6.4585 1.00000
35 -6.4576 1.00000
36 -6.2565 1.00000
37 -6.1706 1.00000
38 -6.1697 1.00000
39 -6.1638 1.00000
40 -6.1548 1.00000
41 -6.1511 1.00000
42 -6.1494 1.00000
43 -6.1485 1.00000
44 -6.1477 1.00000
45 -6.1469 1.00000
46 -6.1454 1.00000
47 -6.1439 1.00000
48 -6.1429 1.00000
49 -6.1416 1.00000
50 -6.1401 1.00000
51 -6.0801 1.00000
52 -6.0567 1.00000
53 -6.0529 1.00000
54 -6.0168 1.00000
55 -6.0081 1.00000
56 -5.9990 1.00000
57 -5.9975 1.00000
58 -5.9957 1.00000
59 -5.9907 1.00000
60 -5.9492 1.00000
61 -5.8257 1.00000
62 -5.7931 1.00000
63 -5.7904 1.00000
64 -5.7893 1.00000
65 -5.7838 1.00000
66 -5.7473 1.00000
67 -5.6934 1.00000
68 -5.6702 1.00000
69 -5.6695 1.00000
70 -5.6685 1.00000
71 -5.6635 1.00000
72 -5.6629 1.00000
73 -5.6212 1.00000
74 -5.3268 1.00000
75 -5.3243 1.00000
76 -5.3222 1.00000
77 -5.3204 1.00000
78 -5.3188 1.00000
79 -5.3168 1.00000
80 -5.2466 1.00000
81 -5.2408 1.00000
82 -5.2302 1.00000
83 -5.1735 1.00000
84 -5.1721 1.00000
85 -5.1710 1.00000
86 -5.1710 1.00000
87 -5.1689 1.00000
88 -5.1523 1.00000
89 -5.1308 1.00000
90 -5.1290 1.00000
91 -5.1233 1.00000
92 -5.1215 1.00000
93 -5.1198 1.00000
94 -5.1140 1.00000
95 -4.7491 1.00000
96 -4.7350 1.00000
97 -4.7282 1.00000
98 -4.7226 1.00000
99 -4.7205 1.00000
100 -4.7164 1.00000
101 -4.6685 1.00000
102 -4.6625 1.00000
103 -4.6561 1.00000
104 -4.6552 1.00000
105 -4.6551 1.00000
106 -4.6543 1.00000
107 -4.6534 1.00000
108 -4.6527 1.00000
109 -4.6516 1.00000
110 -4.6469 1.00000
111 -4.6432 1.00000
112 -4.6401 1.00000
113 -4.5244 1.00000
114 -4.5100 1.00000
115 -4.5075 1.00000
116 -4.5050 1.00000
117 -4.5045 1.00000
118 -4.5013 1.00000
119 -4.3625 1.00000
120 -4.2394 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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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) -37.84295
E6 (eV) : -20.0192
E8 (eV) : -17.8238
% 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 390296.25532389138.29005************ -612.82792 -201.69963 116.13492
Hartree400401.90968399600.92933************ -337.92373 -115.99900 139.36451
E(xc) -2996.67138 -2997.44131 -3015.17953 -0.64919 -0.20379 -0.12246
Local ************************807835.30028 921.48679 312.12007 -259.08953
n-local 312.30622 301.25483 241.32024 -7.39646 -0.60647 -1.94610
augment 3338.34762 3338.96624 3450.68757 0.45336 -0.60820 0.07165
Kinetic 9901.03114 9898.78667 10201.34048 11.26020 -0.64162 0.26462
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.75385 -39.70881 -26.77538 0.01864 0.00950 -0.05762
-------------------------------------------------------------------------------------
Total -11.42193 -39.79911 32.59822 -25.57830 -7.62915 -5.38001
in kB -5.91721 -20.61821 16.88774 -13.25102 -3.95233 -2.78715
external pressure = -3.22 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)
-----------------------------------------------------------------------------------
11.01184 6.36818 0.04499 -0.001204 0.010974 -0.237547
9.62598 8.76856 0.04498 -0.000295 0.001059 -0.252882
8.24012 6.36818 0.04500 0.006458 0.005263 -0.227109
6.85425 8.76857 0.04497 0.003789 0.012554 -0.256582
12.39770 3.96778 0.04499 -0.006597 -0.005335 -0.235499
11.01184 1.56741 0.04498 0.000219 0.003091 -0.248365
9.62598 3.96779 0.04497 0.005842 0.003961 -0.254205
2.69665 1.56741 0.04498 -0.011393 0.003793 -0.248099
15.16943 8.76857 0.04499 0.000357 0.014759 -0.232328
13.78356 6.36818 0.04499 -0.006066 0.009520 -0.241125
12.39769 8.76856 0.04499 -0.007433 0.002205 -0.239207
5.46839 6.36818 0.04499 -0.002180 0.005795 -0.235961
8.24012 1.56740 0.04498 0.006723 -0.004421 -0.248292
6.85426 3.96779 0.04500 0.008805 0.001229 -0.229064
5.46839 1.56740 0.04500 0.002789 0.000041 -0.231331
4.08252 3.96779 0.04499 -0.003494 0.001290 -0.240193
12.39767 7.16826 2.30854 0.001881 -0.020259 0.228494
11.01181 4.76789 2.30852 0.004391 -0.009088 0.211935
9.62595 7.16827 2.30857 0.002356 -0.005005 0.261119
13.78359 4.76790 2.30861 0.059857 0.002355 0.297562
11.01180 9.56866 2.30855 -0.008919 -0.009181 0.234731
4.08251 2.36755 2.30859 0.017386 0.033704 0.277930
8.24010 9.56866 2.30851 0.015142 -0.005045 0.194421
12.39773 2.36755 2.30859 0.058906 0.041043 0.281279
8.24005 4.76789 2.30857 -0.029922 0.002588 0.257835
6.85420 7.16825 2.30858 -0.016338 -0.029705 0.264944
5.46832 4.76790 2.30864 -0.033850 -0.000226 0.331420
15.16940 7.16820 2.30859 0.008574 -0.075888 0.278763
9.62593 2.36752 2.30853 -0.008375 0.001918 0.216863
13.78354 9.56866 2.30854 0.003677 -0.009559 0.228024
6.85418 2.36754 2.30859 -0.044265 0.024451 0.270575
16.55525 9.56861 2.30857 -0.005568 -0.057074 0.253686
5.46687 3.16393 4.58027 -0.008747 0.004662 -0.041984
4.08629 5.56005 4.58510 -0.041585 0.008418 -0.143554
2.70181 3.16437 4.57691 0.035516 -0.003658 0.050562
12.39585 5.55961 4.56453 0.011540 0.003848 0.021392
6.85720 0.76240 4.56408 -0.001117 0.009895 0.039338
11.01180 7.96089 4.56598 -0.006158 0.005875 0.025935
4.08134 0.75947 4.56489 0.005210 -0.002180 0.017458
13.78378 7.96333 4.56292 0.002935 -0.004981 0.025105
9.62499 5.55900 4.56699 -0.000880 -0.021711 0.048052
8.24140 3.16174 4.56396 0.035204 -0.017413 -0.031059
6.85261 5.56426 4.57773 0.017789 -0.041590 -0.000402
11.01235 3.15860 4.56433 -0.016726 0.023988 0.054862
8.23882 7.96157 4.56590 0.004202 0.032971 0.005888
1.30777 0.76196 4.56176 0.015475 -0.004332 0.043950
5.46672 7.96010 4.57004 0.020850 -0.021015 0.067202
9.62739 0.76293 4.56583 -0.025217 0.004527 0.051078
6.87402 3.94346 6.86325 0.056053 -0.064601 0.154448
5.47115 1.53566 6.86382 -0.036269 0.076077 0.018575
4.07347 3.94116 6.89444 -0.059652 0.025772 -0.328311
8.24222 1.54750 6.87464 0.001294 0.113995 0.214072
5.46873 6.37007 6.88146 0.147611 0.079455 -0.449732
15.16235 8.76512 6.86535 0.042629 -0.067257 0.031182
13.76387 6.36385 6.86019 0.001087 0.006058 -0.120523
12.39478 8.75438 6.87015 -0.007381 -0.011990 -0.031677
2.69059 1.54011 6.86483 0.026506 0.048800 0.013793
12.38445 3.95238 6.86717 0.072965 0.007974 0.009017
11.01205 1.55247 6.87333 0.007729 -0.011200 -0.047478
9.63421 3.95175 6.87806 -0.121669 -0.018262 0.171568
9.62623 8.75030 6.87088 -0.000365 -0.008590 -0.019268
8.25619 6.35740 6.87924 -0.090496 0.000299 -0.006447
6.86057 8.76012 6.86769 -0.029570 -0.049114 0.002154
11.00981 6.35393 6.87369 0.001982 0.012538 -0.029718
8.11128 3.29670 9.32586 0.459691 0.458782 -0.655027
7.87193 5.31000 9.16813 2.135692 1.975682 -3.687998
5.47569 4.74610 9.41093 5.972879 -3.058218 1.912131
4.75824 5.89942 9.37707 -0.090613 9.312104 2.480380
7.60509 4.89996 9.93008 -0.118504 4.556286 -16.719064
4.70809 5.07921 9.15098 -6.287171 -6.299055 -3.914444
8.73087 3.87341 10.95134 14.178677 -10.225054 2.875864
6.48077 4.99959 11.17227 -28.263828 11.696404 8.142381
7.54455 4.38306 11.25477 11.931181 -8.484996 9.518505
-----------------------------------------------------------------------------------
total drift: 0.000328 0.000099 0.006048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -439.5706888258 eV
energy without entropy= -439.5698308905 energy(sigma->0) = -439.57040285
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.218 7.203 7.798
2 0.377 0.218 7.204 7.798
3 0.376 0.218 7.203 7.798
4 0.377 0.218 7.204 7.799
5 0.377 0.218 7.204 7.798
6 0.377 0.217 7.205 7.799
7 0.377 0.218 7.204 7.798
8 0.376 0.218 7.204 7.798
9 0.377 0.218 7.204 7.798
10 0.377 0.218 7.203 7.798
11 0.377 0.218 7.203 7.798
12 0.377 0.218 7.203 7.798
13 0.377 0.218 7.204 7.799
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 7.842
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.198 7.842
20 0.366 0.276 7.200 7.841
21 0.367 0.277 7.198 7.843
22 0.367 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 0.278 7.197 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 7.829
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 0.272 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 0.356 0.208 7.213 7.778
52 0.371 0.216 7.201 7.788
53 0.364 0.212 7.221 7.798
54 0.376 0.215 7.203 7.794
55 0.375 0.212 7.211 7.799
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.792
58 0.375 0.213 7.204 7.793
59 0.375 0.214 7.203 7.792
60 0.371 0.217 7.201 7.789
61 0.376 0.216 7.201 7.793
62 0.380 0.218 7.210 7.808
63 0.375 0.215 7.202 7.792
64 0.376 0.216 7.201 7.793
65 0.687 0.081 0.029 0.797
66 1.207 0.808 0.428 2.443
67 1.313 0.840 0.468 2.622
68 1.346 0.871 0.488 2.705
69 0.148 0.687 0.000 0.835
70 0.145 0.667 0.000 0.812
71 0.157 0.649 0.000 0.806
72 0.158 0.672 0.000 0.831
73 0.481 0.780 0.294 1.555
--------------------------------------------------
tot 29.35 21.75 462.59 513.70
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): 6457.674
User time (sec): 5226.563
System time (sec): 1231.111
Elapsed time (sec): 6462.452
Maximum memory used (kb): 216024.
Average memory used (kb): N/A
Minor page faults: 349034
Major page faults: 10
Voluntary context switches: 3584