iterations/neb0_image02_iter20_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 2024.09.18 22:19:06
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 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.914 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.412 0.664 0.001- 2 2.77 1 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.162 0.914 0.001- 2 2.77 6 2.77 8 2.77 9 2.77 12 2.77 3 2.77 23 2.80 32 2.80
26 2.80
5 0.912 0.414 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.912 0.164 0.001- 5 2.77 8 2.77 9 2.77 4 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 14 2.77 5 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.79 24 2.80
22 2.80
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 32 2.80 30 2.80
28 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.80 28 2.80
20 2.80
11 0.662 0.914 0.001- 1 2.77 10 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.162 0.664 0.001- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.662 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 3 2.77 12 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.412 0.164 0.001- 11 2.77 16 2.77 14 2.77 2 2.77 13 2.77 8 2.77 31 2.80 21 2.80
22 2.80
16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 20 2.80 27 2.80
22 2.80
17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.746 0.497 0.080- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77
25 2.77 5 2.79 7 2.80 1 2.80
19 0.496 0.747 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 25 2.77 26 2.77 23 2.77
18 2.77 3 2.80 1 2.80 2 2.80
20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.77 27 2.77 22 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.496 0.997 0.080- 39 2.76 38 2.77 37 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.246 0.247 0.080- 33 2.76 39 2.76 24 2.77 31 2.77 27 2.77 20 2.77 35 2.77 23 2.77
21 2.77 16 2.80 15 2.80 8 2.80
23 0.246 0.997 0.080- 39 2.76 46 2.76 21 2.77 45 2.77 24 2.77 32 2.77 19 2.77 22 2.77
26 2.77 8 2.79 2 2.80 4 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 35 2.78 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.497 0.080- 43 2.76 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 31 2.77 29 2.77
18 2.77 14 2.80 3 2.80 7 2.80
26 0.246 0.747 0.080- 45 2.76 47 2.76 43 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77
23 2.77 12 2.80 3 2.80 4 2.80
27 0.245 0.497 0.080- 34 2.76 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 33 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.996 0.746 0.080- 40 2.76 47 2.76 34 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 32 2.77 25 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.746 0.997 0.080- 40 2.76 37 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 37 2.77 22 2.77 33 2.77 27 2.77 25 2.77 21 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.996 0.997 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 23 2.77 30 2.77 28 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.330 0.158- 35 2.76 22 2.76 31 2.77 27 2.77 34 2.77 43 2.77 49 2.77 37 2.77
39 2.78 42 2.78 50 2.80 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 35 2.76 28 2.76 33 2.77 47 2.77 40 2.77 43 2.77
36 2.78 53 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.76 34 2.76 22 2.77 39 2.77 36 2.77 24 2.78 20 2.78 46 2.78
44 2.78 51 2.78 58 2.79 57 2.79
36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
55 2.78 40 2.78 64 2.80 58 2.80
37 0.579 0.080 0.157- 30 2.76 31 2.77 42 2.77 21 2.77 48 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.80
40 0.829 0.830 0.157- 28 2.76 30 2.76 17 2.76 37 2.77 47 2.77 48 2.77 38 2.77 34 2.77
36 2.78 55 2.78 54 2.80 56 2.80
41 0.579 0.579 0.157- 25 2.76 18 2.77 43 2.77 42 2.77 19 2.77 36 2.77 44 2.77 38 2.78
45 2.78 64 2.79 62 2.81 60 2.81
42 0.580 0.329 0.157- 29 2.76 31 2.76 48 2.76 25 2.77 37 2.77 41 2.77 44 2.77 49 2.77
43 2.77 33 2.78 60 2.81 52 2.82
43 0.330 0.580 0.157- 25 2.76 27 2.76 26 2.77 41 2.77 33 2.77 45 2.77 53 2.77 42 2.77
34 2.77 47 2.78 49 2.79 62 2.82
44 0.829 0.330 0.157- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 36 2.77 42 2.77 41 2.77
35 2.78 58 2.79 59 2.80 60 2.80
45 0.329 0.830 0.157- 19 2.76 26 2.76 23 2.77 39 2.77 47 2.77 43 2.77 46 2.77 38 2.77
41 2.78 63 2.79 61 2.80 62 2.82
46 0.079 0.080 0.157- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.079 0.830 0.157- 26 2.76 28 2.76 32 2.76 53 2.76 40 2.77 46 2.77 45 2.77 34 2.77
48 2.77 43 2.78 63 2.80 54 2.80
48 0.829 0.080 0.157- 30 2.76 42 2.76 32 2.77 37 2.77 29 2.77 44 2.77 40 2.77 46 2.77
47 2.77 59 2.79 54 2.80 52 2.81
49 0.415 0.411 0.235- 65 2.69 52 2.76 60 2.76 42 2.77 33 2.77 50 2.78 62 2.78 43 2.79
51 2.80 53 2.81
50 0.414 0.161 0.236- 56 2.76 61 2.77 52 2.78 57 2.78 49 2.78 37 2.79 39 2.79 51 2.80
33 2.80
51 0.162 0.413 0.237- 58 2.78 55 2.78 35 2.78 57 2.79 50 2.80 49 2.80 53 2.80 33 2.81
34 2.81
52 0.663 0.162 0.237- 49 2.76 54 2.76 59 2.77 60 2.77 56 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.163 0.665 0.235- 63 2.75 68 2.75 54 2.76 47 2.76 62 2.77 43 2.77 34 2.78 51 2.80
55 2.80 49 2.81
54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80
47 2.80
55 0.911 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.78 58 2.78 51 2.78 40 2.78 34 2.79
53 2.80
56 0.663 0.912 0.236- 55 2.75 50 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.80
57 0.163 0.161 0.236- 63 2.76 59 2.77 61 2.77 50 2.78 58 2.79 51 2.79 35 2.79 46 2.79
39 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.78 55 2.78 57 2.79 35 2.79 44 2.79
36 2.80
59 0.913 0.162 0.236- 58 2.77 54 2.77 60 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.664 0.412 0.237- 58 2.75 49 2.76 64 2.77 59 2.77 52 2.77 62 2.77 44 2.80 41 2.81
42 2.81
61 0.413 0.912 0.236- 62 2.76 50 2.77 64 2.77 63 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.80
62 0.414 0.663 0.237- 66 2.48 64 2.76 61 2.76 53 2.77 60 2.77 63 2.77 49 2.78 41 2.81
43 2.82 45 2.82
63 0.163 0.913 0.236- 53 2.75 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 45 2.79 47 2.80
46 2.80
64 0.663 0.662 0.236- 62 2.76 55 2.76 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.81
65 0.522 0.382 0.320- 69 0.92 66 1.63 49 2.69
66 0.436 0.550 0.313- 69 0.99 65 1.63 62 2.48
67 0.257 0.481 0.324- 70 0.99 68 1.56
68 0.107 0.610 0.323- 70 0.99 67 1.56 53 2.75
69 0.437 0.463 0.321- 65 0.92 66 0.99
70 0.160 0.509 0.316- 67 0.99 68 0.99
71 0.588 0.417 0.388-
72 0.311 0.548 0.399-
73 0.455 0.432 0.398-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.662126500 0.663810890 0.000695090
0.412242850 0.913647590 0.000601000
0.412257180 0.663768880 0.000750400
0.162220760 0.913790730 0.000624040
0.912288780 0.413608400 0.000741730
0.912241300 0.163715020 0.000688510
0.662255360 0.413715730 0.000641580
0.162124330 0.163813910 0.000702780
0.912190220 0.913804540 0.000743130
0.912132260 0.663788090 0.000722650
0.662193100 0.913704030 0.000672940
0.162223620 0.663763130 0.000760920
0.662324750 0.163626930 0.000686390
0.412293670 0.413697270 0.000756170
0.412260510 0.163676270 0.000745950
0.162221460 0.413689290 0.000701620
0.745673690 0.746778330 0.079686660
0.745765260 0.496887980 0.079637990
0.495633390 0.746943340 0.079806980
0.996038600 0.496829580 0.079874410
0.495533710 0.996882700 0.079673540
0.245570690 0.247330510 0.079900210
0.245671950 0.997102310 0.079547410
0.996110570 0.247348420 0.079947950
0.495395870 0.497048550 0.079739400
0.245685280 0.746801570 0.079768980
0.245473010 0.496893030 0.079862390
0.995897430 0.746450410 0.079731400
0.745703760 0.246934730 0.079696710
0.745617470 0.996946030 0.079729550
0.495113950 0.247167860 0.079773490
0.995853140 0.996668550 0.079736990
0.329044770 0.329971440 0.157574910
0.079282460 0.579812650 0.157297650
0.080144300 0.330125460 0.158000290
0.829104080 0.579445100 0.157147400
0.579458790 0.079975230 0.157277290
0.579302850 0.829686620 0.157208380
0.329362020 0.079480740 0.157198520
0.829181740 0.830055200 0.157053780
0.579371380 0.579269200 0.157370750
0.579678870 0.329378730 0.157130370
0.329647260 0.579572840 0.157323950
0.829398950 0.329546360 0.157218180
0.329107750 0.829798560 0.157193210
0.079029170 0.079864960 0.157128350
0.079101660 0.829897760 0.157197920
0.829048060 0.079975500 0.157356160
0.415020910 0.411003570 0.235441450
0.413740960 0.160893180 0.236151580
0.161724960 0.413199130 0.236888100
0.663386670 0.162188780 0.237055360
0.162885120 0.665052930 0.235188550
0.912335670 0.912958810 0.236280900
0.910558080 0.663745400 0.235471190
0.662757260 0.912430740 0.236208080
0.163199570 0.161069480 0.236209370
0.911892270 0.412275080 0.236250350
0.912995850 0.162185130 0.236267900
0.663773980 0.412075700 0.236710330
0.413208910 0.911748510 0.236241410
0.413827300 0.662502920 0.237068390
0.163297760 0.912527260 0.236217760
0.662622510 0.662195210 0.236321310
0.522228430 0.381638090 0.320432360
0.436078120 0.550193390 0.312748030
0.257186880 0.480671930 0.324113100
0.107201810 0.609902060 0.322532810
0.437195930 0.462981780 0.321403030
0.159742610 0.508505560 0.316263470
0.587663220 0.417340950 0.387866750
0.311257700 0.548066800 0.398590800
0.454783180 0.432476070 0.397832940
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 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66212650 0.66381089 0.00069509
0.41224285 0.91364759 0.00060100
0.41225718 0.66376888 0.00075040
0.16222076 0.91379073 0.00062404
0.91228878 0.41360840 0.00074173
0.91224130 0.16371502 0.00068851
0.66225536 0.41371573 0.00064158
0.16212433 0.16381391 0.00070278
0.91219022 0.91380454 0.00074313
0.91213226 0.66378809 0.00072265
0.66219310 0.91370403 0.00067294
0.16222362 0.66376313 0.00076092
0.66232475 0.16362693 0.00068639
0.41229367 0.41369727 0.00075617
0.41226051 0.16367627 0.00074595
0.16222146 0.41368929 0.00070162
0.74567369 0.74677833 0.07968666
0.74576526 0.49688798 0.07963799
0.49563339 0.74694334 0.07980698
0.99603860 0.49682958 0.07987441
0.49553371 0.99688270 0.07967354
0.24557069 0.24733051 0.07990021
0.24567195 0.99710231 0.07954741
0.99611057 0.24734842 0.07994795
0.49539587 0.49704855 0.07973940
0.24568528 0.74680157 0.07976898
0.24547301 0.49689303 0.07986239
0.99589743 0.74645041 0.07973140
0.74570376 0.24693473 0.07969671
0.74561747 0.99694603 0.07972955
0.49511395 0.24716786 0.07977349
0.99585314 0.99666855 0.07973699
0.32904477 0.32997144 0.15757491
0.07928246 0.57981265 0.15729765
0.08014430 0.33012546 0.15800029
0.82910408 0.57944510 0.15714740
0.57945879 0.07997523 0.15727729
0.57930285 0.82968662 0.15720838
0.32936202 0.07948074 0.15719852
0.82918174 0.83005520 0.15705378
0.57937138 0.57926920 0.15737075
0.57967887 0.32937873 0.15713037
0.32964726 0.57957284 0.15732395
0.82939895 0.32954636 0.15721818
0.32910775 0.82979856 0.15719321
0.07902917 0.07986496 0.15712835
0.07910166 0.82989776 0.15719792
0.82904806 0.07997550 0.15735616
0.41502091 0.41100357 0.23544145
0.41374096 0.16089318 0.23615158
0.16172496 0.41319913 0.23688810
0.66338667 0.16218878 0.23705536
0.16288512 0.66505293 0.23518855
0.91233567 0.91295881 0.23628090
0.91055808 0.66374540 0.23547119
0.66275726 0.91243074 0.23620808
0.16319957 0.16106948 0.23620937
0.91189227 0.41227508 0.23625035
0.91299585 0.16218513 0.23626790
0.66377398 0.41207570 0.23671033
0.41320891 0.91174851 0.23624141
0.41382730 0.66250292 0.23706839
0.16329776 0.91252726 0.23621776
0.66262251 0.66219521 0.23632131
0.52222843 0.38163809 0.32043236
0.43607812 0.55019339 0.31274803
0.25718688 0.48067193 0.32411310
0.10720181 0.60990206 0.32253281
0.43719593 0.46298178 0.32140303
0.15974261 0.50850556 0.31626347
0.58766322 0.41734095 0.38786675
0.31125770 0.54806680 0.39859080
0.45478318 0.43247607 0.39783294
position of ions in cartesian coordinates (Angst):
11.02073188 6.37360453 0.02019404
9.63525413 8.77242074 0.01746050
8.25022302 6.37320117 0.02180093
6.86407789 8.77379510 0.01812987
12.40727104 3.97127617 0.02154905
11.02147333 1.57191575 0.02000288
9.63577068 3.97230671 0.01863945
2.70555024 1.57286525 0.02041745
15.17899030 8.77392770 0.02158972
13.79239417 6.37338561 0.02099473
12.40674024 8.77296265 0.01955053
5.47809425 6.37314596 0.02210656
8.25018539 1.57106995 0.01994128
6.86436827 3.97212946 0.02196856
5.47802187 1.57154369 0.02167165
4.09179863 3.97205284 0.02038375
12.40693697 7.17021944 2.31508963
11.02269769 4.77088811 2.31367565
9.63568007 7.17180379 2.31858522
13.79712926 4.77032738 2.32054422
11.02010112 9.57160569 2.31470847
4.09368167 2.37475293 2.32129378
8.25112636 9.57371428 2.31104409
12.41494100 2.37492490 2.32268074
8.24776759 4.77242982 2.31662186
6.86374466 7.17044258 2.31748123
5.47603590 4.77093659 2.32019501
15.17932456 7.16707090 2.31638944
9.63641265 2.37095284 2.31538161
13.79310565 9.57221376 2.31633569
6.85944101 2.37319124 2.31761225
16.56590512 9.56954952 2.31655184
5.47726620 3.16823284 4.57793112
4.09315873 5.56709236 4.56987605
2.71858556 3.16971167 4.59028943
12.40431801 5.56356331 4.56551092
6.86773988 0.76788509 4.56928454
11.02199813 7.96626642 4.56728254
4.09220100 0.76313723 4.56699608
13.79442342 7.96980535 4.56279104
9.63458162 5.56187440 4.57199978
8.25273556 3.16254192 4.56501616
6.86759867 5.56478981 4.57064013
11.02228618 3.16415142 4.56756725
8.24873079 7.96734121 4.56684181
1.31891581 0.76682633 4.56495747
5.47748837 7.96829368 4.56697865
9.63491247 0.76788769 4.57157590
6.87967251 3.94626580 6.84014188
5.47900755 1.54482175 6.86077287
4.08357681 3.96734655 6.88217055
8.25398648 1.55726150 6.88702986
5.49257818 6.38553002 6.83279452
15.17591463 8.76580739 6.86452992
13.77470475 6.37297572 6.84100590
12.40593661 8.76073711 6.86241433
2.70225770 1.54651450 6.86245181
12.39548378 3.95847425 6.86364237
11.02135808 1.55722646 6.86415224
9.64351604 3.95655990 6.87700590
9.63543728 8.75418665 6.86338264
8.26061300 6.36104601 6.88740841
6.86901450 8.76166385 6.86269556
11.01727466 6.35809152 6.86570393
7.90548544 3.66431207 9.30933276
7.88472340 5.28270195 9.08608445
5.51598555 4.61518911 9.41626714
4.56949687 5.85599693 9.37035590
7.41366330 4.44533649 9.33753307
4.58992506 4.88243473 9.18821646
8.82887136 4.00711439 11.26846441
6.48906334 5.26228342 11.58002392
7.43954451 4.15243480 11.55800626
--------------------------------------------------------------------------------------------------------
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 4651 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4231363E+04 (-0.2538949E+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 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14427.961195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000728 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65154277
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403654.18652190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15789638
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00037813
eigenvalues EBANDS = 2468.86104892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.36326373 eV
energy without entropy = 4231.36288559 energy(sigma->0) = 4231.36313768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4333553E+04 (-0.3929492E+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 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14427.961195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000728 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65154277
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403654.18652190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15789638
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00061098
eigenvalues EBANDS = -1864.69053933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.18931364 eV
energy without entropy = -102.18870266 energy(sigma->0) = -102.18910998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3235139E+03 (-0.3022451E+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 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14427.961195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000728 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65154277
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403654.18652190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15789638
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00872450
eigenvalues EBANDS = -2188.21377191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.70321074 eV
energy without entropy = -425.71193524 energy(sigma->0) = -425.70611891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8564290E+01 (-0.8455716E+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 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14427.961195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000728 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65154277
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403654.18652190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15789638
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01139253
eigenvalues EBANDS = -2196.78072987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.26750067 eV
energy without entropy = -434.27889320 energy(sigma->0) = -434.27129818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.2927456E+00 (-0.2920731E+00)
number of electron 674.0000013 magnetization 69.8769930
augmentation part 188.3643272 magnetization 53.6121931
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14427.961195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10047E+02 rms(broyden)= 0.10047E+02
rms(prec ) = 0.10122E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65154277
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403654.18652190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15789638
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01155116
eigenvalues EBANDS = -2197.07363406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.56024623 eV
energy without entropy = -434.57179739 energy(sigma->0) = -434.56409661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4549162E+02 (-0.1093632E+02)
number of electron 674.0000014 magnetization 67.1214774
augmentation part 199.5547248 magnetization 50.7561593
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.810396 electrons x Angstroem
Tr[quadrupol] -14414.453752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019213 eV
added-field ion interaction 14.106391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72561E+01 rms(broyden)= 0.72556E+01
rms(prec ) = 0.77820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9093
0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.73944900
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -402806.97341854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50040904
PAW double counting = 52145.39407080 -50437.36222438
entropy T*S EENTRO = 0.01166060
eigenvalues EBANDS = -2927.40557036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06862812 eV
energy without entropy = -389.08028872 energy(sigma->0) = -389.07251499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.4101610E+03 (-0.4384451E+02)
number of electron 674.0000013 magnetization 65.6240333
augmentation part 182.0706553 magnetization 44.9143873
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.567407 electrons x Angstroem
Tr[quadrupol] -14432.633137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.261786 eV
added-field ion interaction -153.506624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14881E+02 rms(broyden)= 0.14881E+02
rms(prec ) = 0.19902E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6109
1.0728 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1198.88386088
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403670.57984195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.87895026
PAW double counting = 56086.41405445 -54411.23361512
entropy T*S EENTRO = -0.01072977
eigenvalues EBANDS = -2265.60929972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -799.22962525 eV
energy without entropy = -799.21889547 energy(sigma->0) = -799.22604866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10009
total energy-change (2. order) : 0.3032484E+03 (-0.1115687E+02)
number of electron 674.0000014 magnetization 62.8136529
augmentation part 195.6311064 magnetization 50.6557137
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 1.853716 electrons x Angstroem
Tr[quadrupol] -14433.201499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.100527 eV
added-field ion interaction 54.390325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91277E+01 rms(broyden)= 0.91273E+01
rms(prec ) = 0.10287E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6278
1.3981 0.3216 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.94206809
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403458.70015824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.36521364
PAW double counting = 58057.14681368 -56406.30125093
entropy T*S EENTRO = -0.00593412
eigenvalues EBANDS = -2358.45493816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.98119032 eV
energy without entropy = -495.97525620 energy(sigma->0) = -495.97921228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.7858953E+02 (-0.6832905E+01)
number of electron 674.0000014 magnetization 60.0937602
augmentation part 199.8154248 magnetization 49.3183855
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.747349 electrons x Angstroem
Tr[quadrupol] -14413.149959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016340 eV
added-field ion interaction -15.238735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58051E+01 rms(broyden)= 0.58047E+01
rms(prec ) = 0.78592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
1.6934 0.6663 0.3713 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.39719643
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -402836.44160028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.26995365
PAW double counting = 60822.07138469 -59200.95948954
entropy T*S EENTRO = -0.02798800
eigenvalues EBANDS = -2807.72811466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39166199 eV
energy without entropy = -417.36367400 energy(sigma->0) = -417.38233266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) : 0.4395916E+02 (-0.4012202E+01)
number of electron 674.0000014 magnetization 58.0450656
augmentation part 200.3219294 magnetization 42.2244370
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.670298 electrons x Angstroem
Tr[quadrupol] -14433.784726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081618 eV
added-field ion interaction -53.992136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31865E+01 rms(broyden)= 0.31864E+01
rms(prec ) = 0.41747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
1.9080 0.5860 0.5860 0.3724 0.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.57851728
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403336.28174892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.24718698
PAW double counting = 61328.63820568 -59701.42194406
entropy T*S EENTRO = 0.01877872
eigenvalues EBANDS = -2234.23849521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.43250382 eV
energy without entropy = -373.45128254 energy(sigma->0) = -373.43876339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10315
total energy-change (2. order) :-0.1299642E+02 (-0.1917035E+01)
number of electron 674.0000014 magnetization 56.5883617
augmentation part 200.6609431 magnetization 40.5635865
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.220023 electrons x Angstroem
Tr[quadrupol] -14439.375878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001416 eV
added-field ion interaction 8.425129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42516E+01 rms(broyden)= 0.42509E+01
rms(prec ) = 0.55752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
2.1570 0.6854 0.4423 0.4423 0.1257 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.07598336
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403416.90485570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96654299
PAW double counting = 62080.56409690 -60458.43027798
entropy T*S EENTRO = -0.01295882
eigenvalues EBANDS = -2222.71444726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.42892078 eV
energy without entropy = -386.41596196 energy(sigma->0) = -386.42460118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9937
total energy-change (2. order) : 0.1201125E+02 (-0.5426790E+00)
number of electron 674.0000014 magnetization 55.6140838
augmentation part 200.8402158 magnetization 40.3243614
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.368548 electrons x Angstroem
Tr[quadrupol] -14434.108853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003974 eV
added-field ion interaction 16.311680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26176E+01 rms(broyden)= 0.26175E+01
rms(prec ) = 0.32606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6583
2.0191 0.6226 0.6226 0.4765 0.4765 0.1255 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.95997686
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403311.77450739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55259768
PAW double counting = 62702.36721074 -61087.06093801
entropy T*S EENTRO = -0.01059460
eigenvalues EBANDS = -2315.47841122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.41767022 eV
energy without entropy = -374.40707563 energy(sigma->0) = -374.41413869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) : 0.2768183E+01 (-0.2823994E+00)
number of electron 674.0000014 magnetization 54.3657348
augmentation part 201.1882169 magnetization 38.2518755
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.448502 electrons x Angstroem
Tr[quadrupol] -14428.070545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005885 eV
added-field ion interaction 11.821443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16514E+01 rms(broyden)= 0.16513E+01
rms(prec ) = 0.20025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6561
2.0934 0.7013 0.7013 0.6007 0.3792 0.3792 0.1256 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.46782901
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403182.26795160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40063820
PAW double counting = 62340.44023780 -60721.38628970
entropy T*S EENTRO = -0.00957340
eigenvalues EBANDS = -2441.32137342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.64948740 eV
energy without entropy = -371.63991399 energy(sigma->0) = -371.64629626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) :-0.3343303E+01 (-0.1581250E+00)
number of electron 674.0000014 magnetization 52.4730145
augmentation part 201.0978655 magnetization 36.4269013
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.419632 electrons x Angstroem
Tr[quadrupol] -14424.825838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005152 eV
added-field ion interaction 12.312513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12772E+01 rms(broyden)= 0.12770E+01
rms(prec ) = 0.13481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6576
2.1240 0.8538 0.8538 0.5561 0.4145 0.4145 0.1256 0.3291 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.95963249
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403128.38272460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.64603837
PAW double counting = 62547.32478958 -60929.90772355
entropy T*S EENTRO = -0.00301855
eigenvalues EBANDS = -2493.65677938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.99278992 eV
energy without entropy = -374.98977136 energy(sigma->0) = -374.99178373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.6420336E+01 (-0.1349373E+00)
number of electron 674.0000014 magnetization 50.3391717
augmentation part 200.9431068 magnetization 35.4918694
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.335508 electrons x Angstroem
Tr[quadrupol] -14423.682556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003293 eV
added-field ion interaction 19.854477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17842E+01 rms(broyden)= 0.17841E+01
rms(prec ) = 0.22239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6658
1.9480 0.9435 0.9435 0.6873 0.6873 0.4119 0.4119 0.1256 0.2496 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.50345488
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403119.75436182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.20945480
PAW double counting = 62725.15398449 -61108.28467140
entropy T*S EENTRO = -0.01615180
eigenvalues EBANDS = -2512.25183123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.41312637 eV
energy without entropy = -381.39697457 energy(sigma->0) = -381.40774243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10699
total energy-change (2. order) :-0.1783311E+01 (-0.1672629E+00)
number of electron 674.0000014 magnetization 48.2902066
augmentation part 200.4467572 magnetization 32.4185866
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.201080 electrons x Angstroem
Tr[quadrupol] -14426.120808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001183 eV
added-field ion interaction 8.299713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12176E+01 rms(broyden)= 0.12176E+01
rms(prec ) = 0.15023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
1.5962 1.5962 0.9880 0.7110 0.7110 0.5015 0.3804 0.3804 0.1256 0.2729
0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.95080123
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403208.14546770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.06930013
PAW double counting = 62621.86898429 -61001.68099663
entropy T*S EENTRO = -0.00164021
eigenvalues EBANDS = -2416.28441448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19643765 eV
energy without entropy = -383.19479744 energy(sigma->0) = -383.19589091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10861
total energy-change (2. order) :-0.4040989E+01 (-0.1415499E+00)
number of electron 674.0000014 magnetization 45.4730454
augmentation part 200.1253277 magnetization 30.2838191
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.126980 electrons x Angstroem
Tr[quadrupol] -14428.430413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction 3.346900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86071E+00 rms(broyden)= 0.86068E+00
rms(prec ) = 0.97197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
1.9576 1.9576 1.1093 0.6631 0.6631 0.6689 0.3781 0.3781 0.1256 0.2851
0.2522 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.99869954
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403270.56508622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.85788801
PAW double counting = 62557.67420962 -60935.89201417
entropy T*S EENTRO = -0.00009042
eigenvalues EBANDS = -2351.33802892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.23742684 eV
energy without entropy = -387.23733642 energy(sigma->0) = -387.23739670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10777
total energy-change (2. order) :-0.4536466E+01 (-0.1082350E+00)
number of electron 674.0000014 magnetization 43.1973096
augmentation part 200.1673815 magnetization 28.7136993
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.111514 electrons x Angstroem
Tr[quadrupol] -14428.461512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction 5.600944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72366E+00 rms(broyden)= 0.72365E+00
rms(prec ) = 0.85521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7331
2.3003 1.9218 1.1639 0.6861 0.6861 0.7018 0.3998 0.3998 0.1256 0.3969
0.2738 0.2738 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.25285100
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403269.49510185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.54104340
PAW double counting = 62550.98538295 -60929.63885148
entropy T*S EENTRO = -0.00387883
eigenvalues EBANDS = -2355.44233345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.77389254 eV
energy without entropy = -391.77001371 energy(sigma->0) = -391.77259960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10867
total energy-change (2. order) :-0.3183469E+01 (-0.8361871E-01)
number of electron 674.0000014 magnetization 40.3310929
augmentation part 200.3256983 magnetization 26.7729315
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.203350 electrons x Angstroem
Tr[quadrupol] -14427.405064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001210 eV
added-field ion interaction 11.426980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81333E+00 rms(broyden)= 0.81332E+00
rms(prec ) = 0.98087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7481
2.5248 2.0075 0.9656 0.9656 0.7451 0.7451 0.3884 0.3884 0.4513 0.4513
0.1256 0.2688 0.2484 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.07804099
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403233.69486566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.32446474
PAW double counting = 62526.92656655 -60906.24813990
entropy T*S EENTRO = -0.01016197
eigenvalues EBANDS = -2397.36026192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.95736146 eV
energy without entropy = -394.94719949 energy(sigma->0) = -394.95397414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.2968141E+01 (-0.1114814E+00)
number of electron 674.0000014 magnetization 38.7652649
augmentation part 200.4783081 magnetization 26.4220544
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.343823 electrons x Angstroem
Tr[quadrupol] -14426.445783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003458 eV
added-field ion interaction 19.320699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75944E+00 rms(broyden)= 0.75943E+00
rms(prec ) = 0.87631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
2.6396 1.9724 1.0342 1.0342 0.7521 0.7521 0.5833 0.5833 0.3815 0.3815
0.1256 0.2896 0.2657 0.2571 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.96951116
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403195.59714557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.27852892
PAW double counting = 62412.37408885 -60791.41812709
entropy T*S EENTRO = -0.01406976
eigenvalues EBANDS = -2444.54528454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.92550231 eV
energy without entropy = -397.91143255 energy(sigma->0) = -397.92081239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10690
total energy-change (2. order) :-0.1499756E+01 (-0.3355950E-01)
number of electron 674.0000014 magnetization 36.4201137
augmentation part 200.4807624 magnetization 24.6844275
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.393779 electrons x Angstroem
Tr[quadrupol] -14426.172659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004536 eV
added-field ion interaction 22.127935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75094E+00 rms(broyden)= 0.75093E+00
rms(prec ) = 0.86143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7860
2.9579 1.9325 1.3478 1.3478 0.6876 0.6876 0.7104 0.7104 0.3882 0.3882
0.1256 0.3408 0.2697 0.2599 0.1974 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.77566961
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403185.47692363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.25945355
PAW double counting = 62371.41090464 -60750.23465381
entropy T*S EENTRO = -0.01263610
eigenvalues EBANDS = -2458.17406877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.42525880 eV
energy without entropy = -399.41262270 energy(sigma->0) = -399.42104677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.2128693E+01 (-0.5584922E-01)
number of electron 674.0000014 magnetization 31.9416745
augmentation part 200.4329332 magnetization 20.9830746
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.432987 electrons x Angstroem
Tr[quadrupol] -14425.988591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005485 eV
added-field ion interaction 24.331162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76930E+00 rms(broyden)= 0.76929E+00
rms(prec ) = 0.89126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
4.2747 2.1857 1.4497 1.4497 0.7031 0.7031 0.7448 0.6662 0.6662 0.3870
0.3870 0.1256 0.3247 0.2673 0.2553 0.1976 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.97794824
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403178.99710325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.80032490
PAW double counting = 62333.50393459 -60712.13051511
entropy T*S EENTRO = -0.01009455
eigenvalues EBANDS = -2467.72544267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.55395213 eV
energy without entropy = -401.54385758 energy(sigma->0) = -401.55058728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12687
total energy-change (2. order) :-0.3330102E+01 (-0.1415626E+00)
number of electron 674.0000014 magnetization 27.7076554
augmentation part 200.3144523 magnetization 18.3905506
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.432661 electrons x Angstroem
Tr[quadrupol] -14426.608742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005476 eV
added-field ion interaction 21.731055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61675E+00 rms(broyden)= 0.61674E+00
rms(prec ) = 0.66920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9415
5.4860 2.2542 1.5356 1.5356 0.7153 0.7153 0.7540 0.7540 0.6768 0.3853
0.3853 0.4008 0.1256 0.3057 0.2709 0.2537 0.1993 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.37784942
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403185.20956229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.37573179
PAW double counting = 62221.02449181 -60599.01372893
entropy T*S EENTRO = -0.01971302
eigenvalues EBANDS = -2460.44611881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.88405432 eV
energy without entropy = -404.86434130 energy(sigma->0) = -404.87748331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12476
total energy-change (2. order) :-0.3546002E+01 (-0.1035917E+00)
number of electron 674.0000014 magnetization 25.3801613
augmentation part 200.2144693 magnetization 17.7402116
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.357876 electrons x Angstroem
Tr[quadrupol] -14427.693814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003747 eV
added-field ion interaction 16.907098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49171E+00 rms(broyden)= 0.49170E+00
rms(prec ) = 0.50035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9296
5.8712 2.2560 1.5751 1.5751 0.7169 0.7169 0.7977 0.7977 0.5823 0.3841
0.3841 0.4157 0.1256 0.2857 0.2857 0.2504 0.2504 0.1974 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.55562219
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403197.23554818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.47072224
PAW double counting = 62109.45889709 -60486.81565054
entropy T*S EENTRO = -0.02819361
eigenvalues EBANDS = -2444.86290081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.43005592 eV
energy without entropy = -408.40186231 energy(sigma->0) = -408.42065805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11229
total energy-change (2. order) :-0.2068270E+01 (-0.2684121E-01)
number of electron 674.0000014 magnetization 24.3066098
augmentation part 200.1643406 magnetization 17.7798005
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.287528 electrons x Angstroem
Tr[quadrupol] -14428.347205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002419 eV
added-field ion interaction 13.583651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48762E+00 rms(broyden)= 0.48761E+00
rms(prec ) = 0.49369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
5.9227 2.2600 1.5807 1.5807 0.7173 0.7173 0.7989 0.7989 0.5800 0.3832
0.3832 0.3903 0.1256 0.2731 0.2731 0.2495 0.2495 0.1957 0.1957 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.23350298
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403203.62509355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.64748476
PAW double counting = 62068.48651660 -60445.67714391
entropy T*S EENTRO = -0.03197116
eigenvalues EBANDS = -2435.55861713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49832570 eV
energy without entropy = -410.46635454 energy(sigma->0) = -410.48766864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10533
total energy-change (2. order) :-0.5750939E+00 (-0.5869286E-02)
number of electron 674.0000014 magnetization 23.7900427
augmentation part 200.1556812 magnetization 17.8152284
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.255484 electrons x Angstroem
Tr[quadrupol] -14428.615524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001910 eV
added-field ion interaction 12.069795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49218E+00 rms(broyden)= 0.49218E+00
rms(prec ) = 0.49637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8710
5.8028 2.2343 1.5670 1.5670 0.7166 0.7166 0.8080 0.8080 0.4168 0.4970
0.4970 0.3854 0.3854 0.1256 0.3350 0.3350 0.2614 0.2573 0.1968 0.1968
0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.72015672
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403205.67600909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.13770179
PAW double counting = 62053.55427136 -60430.71306323
entropy T*S EENTRO = -0.03336792
eigenvalues EBANDS = -2432.09010490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07341957 eV
energy without entropy = -411.04005165 energy(sigma->0) = -411.06229693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.1634115E+00 (-0.1754576E-02)
number of electron 674.0000014 magnetization 25.3195101
augmentation part 200.1510447 magnetization 19.6322676
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.241982 electrons x Angstroem
Tr[quadrupol] -14428.744488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001713 eV
added-field ion interaction 11.431951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50022E+00 rms(broyden)= 0.50022E+00
rms(prec ) = 0.50422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
5.5897 2.1864 1.3850 1.5374 1.5374 0.7167 0.7167 0.8265 0.8265 0.5742
0.5742 0.4932 0.3878 0.3878 0.1256 0.3350 0.2752 0.2752 0.2531 0.1992
0.1945 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.08250843
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403206.70974360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99514952
PAW double counting = 62045.34134476 -60422.46854786
entropy T*S EENTRO = -0.03281066
eigenvalues EBANDS = -2430.47172733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23683103 eV
energy without entropy = -411.20402037 energy(sigma->0) = -411.22589414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10870
total energy-change (2. order) : 0.4265399E+00 (-0.3808743E-02)
number of electron 674.0000014 magnetization 28.6988411
augmentation part 200.1710429 magnetization 22.0803359
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.272499 electrons x Angstroem
Tr[quadrupol] -14428.372164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002172 eV
added-field ion interaction 12.873622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47452E+00 rms(broyden)= 0.47452E+00
rms(prec ) = 0.48007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9696
5.6348 2.9948 2.2543 1.4990 1.4990 1.0417 1.0417 0.7101 0.7101 0.6642
0.6642 0.6599 0.3864 0.3864 0.1256 0.3641 0.3150 0.2729 0.2551 0.2574
0.1990 0.1946 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.52372094
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403203.06601566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40857142
PAW double counting = 62068.24540986 -60445.49946057
entropy T*S EENTRO = -0.03190996
eigenvalues EBANDS = -2435.41760284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81029111 eV
energy without entropy = -410.77838115 energy(sigma->0) = -410.79965445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14548
total energy-change (2. order) :-0.4771099E+00 (-0.2274356E-01)
number of electron 674.0000014 magnetization 30.9993199
augmentation part 200.2201643 magnetization 22.1907477
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.275448 electrons x Angstroem
Tr[quadrupol] -14428.033305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002220 eV
added-field ion interaction 11.369283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50273E+00 rms(broyden)= 0.50272E+00
rms(prec ) = 0.54762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
5.7988 4.7444 2.3762 1.4757 1.4757 1.1900 1.1900 0.7095 0.7095 0.6982
0.6982 0.6236 0.3865 0.3865 0.4496 0.1256 0.3332 0.3170 0.2655 0.2597
0.2492 0.1990 0.1946 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.01933460
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403197.15166282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.45975973
PAW double counting = 62069.79040474 -60447.12372964
entropy T*S EENTRO = -0.01173181
eigenvalues EBANDS = -2440.29677147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28740097 eV
energy without entropy = -411.27566916 energy(sigma->0) = -411.28349036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13556
total energy-change (2. order) :-0.2944864E+00 (-0.1016168E-01)
number of electron 674.0000014 magnetization 32.9653832
augmentation part 200.2282031 magnetization 23.3632774
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.305584 electrons x Angstroem
Tr[quadrupol] -14427.594256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002732 eV
added-field ion interaction 11.701439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61072E+00 rms(broyden)= 0.61071E+00
rms(prec ) = 0.67986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
5.6088 5.6511 2.4266 1.4997 1.4997 1.1769 1.1769 0.7096 0.7096 0.7123
0.7123 0.5999 0.3865 0.3865 0.4614 0.1256 0.3338 0.3176 0.2637 0.2637
0.2493 0.1990 0.1947 0.1691 0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.35097829
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403187.92154781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.53134077
PAW double counting = 62077.15976670 -60454.56956372
entropy T*S EENTRO = -0.01210462
eigenvalues EBANDS = -2450.14775270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.58188738 eV
energy without entropy = -411.56978275 energy(sigma->0) = -411.57785250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10589
total energy-change (2. order) : 0.2298574E+00 (-0.2366637E-02)
number of electron 674.0000014 magnetization 25.4654996
augmentation part 200.2389575 magnetization 15.4132633
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.350207 electrons x Angstroem
Tr[quadrupol] -14426.970766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003588 eV
added-field ion interaction 12.365264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66475E+00 rms(broyden)= 0.66475E+00
rms(prec ) = 0.72578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9780
6.8692 2.5615 2.3006 1.0861 1.4268 1.4268 1.3338 1.3338 0.7104 0.7104
0.7061 0.7061 0.5963 0.5434 0.3866 0.3866 0.1256 0.3469 0.3162 0.2653
0.2653 0.2515 0.1990 0.1945 0.2091 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.01394708
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403178.60102604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90190641
PAW double counting = 62095.07530002 -60472.60858061
entropy T*S EENTRO = -0.00717083
eigenvalues EBANDS = -2460.15340167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35202993 eV
energy without entropy = -411.34485910 energy(sigma->0) = -411.34963965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14771
total energy-change (2. order) :-0.6862081E+00 (-0.3156072E-01)
number of electron 674.0000014 magnetization 19.9892146
augmentation part 200.1902966 magnetization 12.1321557
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.132729 electrons x Angstroem
Tr[quadrupol] -14429.465724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000515 eV
added-field ion interaction 2.310379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57819E+00 rms(broyden)= 0.57818E+00
rms(prec ) = 0.67773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
8.8727 2.1028 2.1028 2.1734 1.5778 1.5778 1.3368 1.3368 0.7115 0.7115
0.7361 0.7361 0.5348 0.5348 0.3865 0.3865 0.4685 0.1256 0.3533 0.3193
0.2695 0.2541 0.2524 0.1946 0.1987 0.1995 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.96213473
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403216.65421613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93532938
PAW double counting = 62026.67707290 -60403.77120569
entropy T*S EENTRO = -0.01346300
eigenvalues EBANDS = -2412.20088589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03823798 eV
energy without entropy = -412.02477499 energy(sigma->0) = -412.03375032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14478
total energy-change (2. order) :-0.1731262E+00 (-0.2310574E-01)
number of electron 674.0000014 magnetization 12.4165068
augmentation part 200.0970741 magnetization 7.1282029
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.049895 electrons x Angstroem
Tr[quadrupol] -14431.706267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -0.273041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61299E+00 rms(broyden)= 0.61298E+00
rms(prec ) = 0.70350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
12.1243 2.2492 2.2492 2.1856 1.7097 1.7097 1.3012 1.3012 0.7123 0.7123
0.7544 0.7544 0.5935 0.5477 0.5477 0.3864 0.3864 0.1256 0.3651 0.3194
0.2917 0.2667 0.2567 0.2480 0.1692 0.1990 0.1944 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37915743
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403247.13502523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62313565
PAW double counting = 62002.80112735 -60379.78372547
entropy T*S EENTRO = -0.02357697
eigenvalues EBANDS = -2379.09945262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.21136415 eV
energy without entropy = -412.18778718 energy(sigma->0) = -412.20350516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14860
total energy-change (2. order) :-0.7531185E+00 (-0.2982772E-01)
number of electron 674.0000014 magnetization 6.5515092
augmentation part 200.0165356 magnetization 4.4187949
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.264124 electrons x Angstroem
Tr[quadrupol] -14434.396720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002041 eV
added-field ion interaction -2.233419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55587E+00 rms(broyden)= 0.55585E+00
rms(prec ) = 0.60477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
14.3455 2.2671 2.2671 2.2023 1.7715 1.7715 1.2461 1.2461 0.7133 0.7133
0.7260 0.7260 0.6005 0.5613 0.5613 0.3865 0.3865 0.4445 0.1256 0.3279
0.3097 0.2763 0.2763 0.2536 0.2536 0.1692 0.1991 0.1947 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41681077
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403276.68321052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68829471
PAW double counting = 61947.55892586 -60324.40992773
entropy T*S EENTRO = -0.00362778
eigenvalues EBANDS = -2347.55874366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.96448262 eV
energy without entropy = -412.96085485 energy(sigma->0) = -412.96327336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13337
total energy-change (2. order) :-0.1055117E+01 (-0.1256720E-01)
number of electron 674.0000014 magnetization 5.4745169
augmentation part 200.0198586 magnetization 4.3878092
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.360230 electrons x Angstroem
Tr[quadrupol] -14435.550863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003796 eV
added-field ion interaction -18.093080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42409E+00 rms(broyden)= 0.42408E+00
rms(prec ) = 0.49857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
14.5181 2.2729 2.2729 2.1846 1.7912 1.7912 1.2304 1.2304 0.7139 0.7139
0.7155 0.7155 0.5966 0.5359 0.5359 0.4594 0.3866 0.3866 0.1256 0.3253
0.2980 0.2980 0.2733 0.2552 0.2552 0.1692 0.1998 0.1949 0.1975 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.55539457
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403294.55466067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59909502
PAW double counting = 61897.59057816 -60274.37860251
entropy T*S EENTRO = 0.01382975
eigenvalues EBANDS = -2313.87222981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01959977 eV
energy without entropy = -414.03342952 energy(sigma->0) = -414.02420968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10436
total energy-change (2. order) :-0.2347323E+00 (-0.1020063E-02)
number of electron 674.0000014 magnetization 5.5272890
augmentation part 200.0243939 magnetization 4.6018726
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.357883 electrons x Angstroem
Tr[quadrupol] -14435.350108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003747 eV
added-field ion interaction -25.449723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40096E+00 rms(broyden)= 0.40096E+00
rms(prec ) = 0.48300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
14.4056 2.3344 2.3344 2.1045 1.8242 1.8242 1.2217 1.2217 0.7131 0.7131
0.7265 0.7265 0.6019 0.6019 0.5942 0.5114 0.5114 0.3864 0.3864 0.3718
0.1256 0.3245 0.2948 0.2669 0.2575 0.2461 0.2312 0.1692 0.1990 0.1946
0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.19880060
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403295.47408886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34523266
PAW double counting = 61898.06740497 -60274.94036430
entropy T*S EENTRO = 0.01087367
eigenvalues EBANDS = -2305.48918649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.25433203 eV
energy without entropy = -414.26520570 energy(sigma->0) = -414.25795659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10409
total energy-change (2. order) :-0.6570754E-01 (-0.6084584E-03)
number of electron 674.0000014 magnetization 5.1702272
augmentation part 200.0347767 magnetization 4.2543105
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.355778 electrons x Angstroem
Tr[quadrupol] -14435.035147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003703 eV
added-field ion interaction -28.484555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36346E+00 rms(broyden)= 0.36346E+00
rms(prec ) = 0.42892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
15.8492 2.5340 2.5340 2.0504 2.0504 1.6006 1.2385 1.2385 1.0288 1.0288
0.7112 0.7112 0.7678 0.7678 0.5930 0.5652 0.5652 0.3865 0.3865 0.1256
0.3891 0.3391 0.3200 0.2705 0.2705 0.2550 0.2497 0.1991 0.1944 0.1949
0.1692 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.16401311
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403290.34474862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22552100
PAW double counting = 61915.66666328 -60292.74154980
entropy T*S EENTRO = 0.00975087
eigenvalues EBANDS = -2307.32668512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32003958 eV
energy without entropy = -414.32979045 energy(sigma->0) = -414.32328987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13582
total energy-change (2. order) :-0.4171781E+00 (-0.4819909E-02)
number of electron 674.0000014 magnetization 2.8557576
augmentation part 200.0896944 magnetization 2.0780362
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.380474 electrons x Angstroem
Tr[quadrupol] -14434.385231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004235 eV
added-field ion interaction -31.596961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26300E+00 rms(broyden)= 0.26299E+00
rms(prec ) = 0.28111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
19.5470 2.3567 2.3567 2.2384 2.2384 1.4753 1.2716 1.2716 1.0868 1.0868
0.7116 0.7116 0.7838 0.7838 0.6202 0.6202 0.5866 0.5184 0.3865 0.3865
0.1256 0.3353 0.3312 0.3036 0.2693 0.2573 0.2524 0.2426 0.1990 0.1947
0.1947 0.1692 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.05107451
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403268.39901722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58516471
PAW double counting = 61969.52216638 -60347.40296742
entropy T*S EENTRO = 0.00858897
eigenvalues EBANDS = -2325.12922333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73721768 eV
energy without entropy = -414.74580665 energy(sigma->0) = -414.74008067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12805
total energy-change (2. order) :-0.2225984E+00 (-0.2917802E-02)
number of electron 674.0000014 magnetization 1.9903851
augmentation part 200.1239825 magnetization 1.6201746
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.451089 electrons x Angstroem
Tr[quadrupol] -14435.401403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005953 eV
added-field ion interaction -21.310761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18485E+00 rms(broyden)= 0.18485E+00
rms(prec ) = 0.19832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
21.2949 2.2199 2.2199 2.2706 2.2706 1.5722 1.4635 1.4635 1.0290 1.0290
0.7116 0.7116 0.8075 0.8075 0.6520 0.6520 0.6127 0.5142 0.3865 0.3865
0.1256 0.3656 0.3656 0.3192 0.2940 0.2677 0.2571 0.2492 0.2392 0.1990
0.1948 0.1948 0.1692 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.33555749
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403262.48796012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.19237833
PAW double counting = 61968.07827218 -60346.24941263
entropy T*S EENTRO = 0.00354105
eigenvalues EBANDS = -2340.85918811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95981611 eV
energy without entropy = -414.96335715 energy(sigma->0) = -414.96099645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10876
total energy-change (2. order) :-0.1568012E+00 (-0.8884149E-03)
number of electron 674.0000014 magnetization 2.0658530
augmentation part 200.1160285 magnetization 1.8744537
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.413932 electrons x Angstroem
Tr[quadrupol] -14435.321279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005013 eV
added-field ion interaction -25.730390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19512E+00 rms(broyden)= 0.19512E+00
rms(prec ) = 0.24102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
21.7528 2.1704 2.1704 2.3974 2.3974 1.5746 1.5746 1.5415 1.0427 1.0427
0.7111 0.7111 0.7574 0.7574 0.7237 0.7237 0.6510 0.4995 0.4995 0.3865
0.3865 0.3881 0.1256 0.3412 0.3196 0.2883 0.2689 0.2555 0.2499 0.2349
0.1990 0.1948 0.1948 0.1692 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.91686822
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403262.58659232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99589440
PAW double counting = 61969.70815273 -60347.90519745
entropy T*S EENTRO = 0.00279429
eigenvalues EBANDS = -2336.27553289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11661730 eV
energy without entropy = -415.11941158 energy(sigma->0) = -415.11754872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10993
total energy-change (2. order) :-0.2126198E+00 (-0.7992594E-03)
number of electron 674.0000014 magnetization 1.9209104
augmentation part 200.1204895 magnetization 1.7174286
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.389995 electrons x Angstroem
Tr[quadrupol] -14434.724131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004450 eV
added-field ion interaction -26.569631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15939E+00 rms(broyden)= 0.15939E+00
rms(prec ) = 0.19395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
22.2421 2.4191 2.4191 2.1248 2.1248 1.6695 1.6695 1.5735 1.0388 1.0388
0.7103 0.7103 0.8086 0.8086 0.7380 0.7380 0.6393 0.5478 0.5478 0.3865
0.3865 0.4459 0.1256 0.3426 0.3245 0.3056 0.2716 0.2676 0.2560 0.2484
0.2331 0.1990 0.1948 0.1948 0.1692 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.07819022
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403248.28716754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67253525
PAW double counting = 61991.68745332 -60370.11481994
entropy T*S EENTRO = 0.00189397
eigenvalues EBANDS = -2349.39431809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32923709 eV
energy without entropy = -415.33113106 energy(sigma->0) = -415.32986841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10743
total energy-change (2. order) :-0.1423758E+00 (-0.5540360E-03)
number of electron 674.0000014 magnetization 1.5781210
augmentation part 200.1347987 magnetization 1.3970855
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.381828 electrons x Angstroem
Tr[quadrupol] -14434.265557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004265 eV
added-field ion interaction -26.013220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12397E+00 rms(broyden)= 0.12396E+00
rms(prec ) = 0.14126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
22.7308 2.0960 2.0960 2.3801 2.3801 1.7088 1.7088 1.7448 1.0072 1.0072
0.8639 0.8639 0.8265 0.8265 0.7102 0.7102 0.6040 0.5807 0.5807 0.4874
0.3865 0.3865 0.1256 0.3421 0.3421 0.3162 0.2844 0.2685 0.2562 0.2490
0.2365 0.1990 0.1948 0.1948 0.2090 0.1692 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.63478526
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403233.93770731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43437392
PAW double counting = 61998.02296819 -60376.57573778
entropy T*S EENTRO = 0.00172198
eigenvalues EBANDS = -2364.07901291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47161293 eV
energy without entropy = -415.47333491 energy(sigma->0) = -415.47218693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10901
total energy-change (2. order) :-0.1472732E+00 (-0.4756073E-03)
number of electron 674.0000014 magnetization 1.2583076
augmentation part 200.1539419 magnetization 1.1357158
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.368751 electrons x Angstroem
Tr[quadrupol] -14433.761486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003978 eV
added-field ion interaction -25.122368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98007E-01 rms(broyden)= 0.98006E-01
rms(prec ) = 0.10536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
22.9398 2.0876 2.0876 2.3181 2.3181 2.0670 1.6975 1.6975 0.9838 0.9838
0.9220 0.9220 0.8746 0.8746 0.7107 0.7107 0.5870 0.5870 0.5865 0.3865
0.3865 0.4691 0.1256 0.3516 0.3516 0.3242 0.3242 0.2827 0.2687 0.2555
0.2495 0.2340 0.1990 0.1948 0.1948 0.1692 0.1685 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.52592481
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403218.03791905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19688788
PAW double counting = 61998.08802821 -60376.71340795
entropy T*S EENTRO = 0.00114981
eigenvalues EBANDS = -2380.70654556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61888614 eV
energy without entropy = -415.62003595 energy(sigma->0) = -415.61926941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11098
total energy-change (2. order) :-0.1243987E+00 (-0.4374824E-03)
number of electron 674.0000014 magnetization 1.2093595
augmentation part 200.1713676 magnetization 1.1375901
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.344107 electrons x Angstroem
Tr[quadrupol] -14433.191474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003464 eV
added-field ion interaction -22.416684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75531E-01 rms(broyden)= 0.75530E-01
rms(prec ) = 0.79191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
22.9235 2.6497 2.6497 2.0763 2.0763 2.1734 1.7233 1.7233 1.1774 1.1774
0.9696 0.9696 0.7111 0.7111 0.7807 0.7807 0.6059 0.6059 0.6122 0.5609
0.5609 0.3865 0.3865 0.1256 0.3754 0.3463 0.3198 0.2919 0.2686 0.2576
0.2540 0.2477 0.2334 0.1990 0.1948 0.1948 0.1692 0.1687 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.23212323
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403199.29824959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98427423
PAW double counting = 61998.83085362 -60377.49960668
entropy T*S EENTRO = 0.00105203
eigenvalues EBANDS = -2402.02072736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74328480 eV
energy without entropy = -415.74433683 energy(sigma->0) = -415.74363548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12079
total energy-change (2. order) :-0.9043999E-01 (-0.7992337E-03)
number of electron 674.0000014 magnetization 1.1055735
augmentation part 200.1910882 magnetization 1.0314798
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.279083 electrons x Angstroem
Tr[quadrupol] -14432.099112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002279 eV
added-field ion interaction -16.515416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61913E-01 rms(broyden)= 0.61912E-01
rms(prec ) = 0.64125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
22.9571 3.0000 3.0000 2.0783 2.0783 1.8178 1.7503 1.7503 1.3160 1.3160
1.0020 1.0020 0.7109 0.7109 0.7625 0.7625 0.6830 0.6830 0.6254 0.5736
0.5736 0.3865 0.3865 0.4202 0.1256 0.3448 0.3448 0.3200 0.2892 0.2686
0.2564 0.2506 0.2480 0.2328 0.1990 0.1948 0.1948 0.1692 0.1687 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.13457599
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403167.91908520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78109687
PAW double counting = 62013.36190495 -60392.13030844
entropy T*S EENTRO = 0.00081310
eigenvalues EBANDS = -2439.08971777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83372479 eV
energy without entropy = -415.83453788 energy(sigma->0) = -415.83399582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11823
total energy-change (2. order) :-0.2889699E-01 (-0.6114954E-03)
number of electron 674.0000014 magnetization 0.5955402
augmentation part 200.2120509 magnetization 0.5237334
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.208169 electrons x Angstroem
Tr[quadrupol] -14431.018792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001268 eV
added-field ion interaction -11.076692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54010E-01 rms(broyden)= 0.54008E-01
rms(prec ) = 0.54996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
23.2413 3.3004 3.0600 2.0925 2.0925 2.0385 2.0385 1.4388 1.4388 0.9917
0.9917 1.0542 0.7108 0.7108 0.8107 0.8107 0.8415 0.8415 0.5775 0.5775
0.5518 0.5518 0.3865 0.3865 0.3916 0.1256 0.3524 0.3183 0.3145 0.2863
0.2686 0.2563 0.2505 0.2448 0.2332 0.1990 0.1948 0.1948 0.1692 0.1687
0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.57431153
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403138.82376765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66122728
PAW double counting = 62024.72831266 -60403.57901790
entropy T*S EENTRO = 0.00063172
eigenvalues EBANDS = -2473.45131514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86262178 eV
energy without entropy = -415.86325350 energy(sigma->0) = -415.86283235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11519
total energy-change (2. order) :-0.6572402E-01 (-0.4922573E-03)
number of electron 674.0000014 magnetization 0.1214795
augmentation part 200.2356395 magnetization 0.1193022
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.145971 electrons x Angstroem
Tr[quadrupol] -14430.030222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000623 eV
added-field ion interaction -6.896072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41200E-01 rms(broyden)= 0.41198E-01
rms(prec ) = 0.43358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
23.6972 5.1190 2.3987 2.3987 2.1054 2.1054 2.1474 1.3931 1.3931 1.2394
1.2394 0.9580 0.9580 0.7109 0.7109 0.7931 0.7931 0.7884 0.6042 0.6042
0.5590 0.5306 0.5306 0.3865 0.3865 0.1256 0.3608 0.3496 0.3201 0.2983
0.2836 0.2686 0.2559 0.2500 0.2438 0.2331 0.1990 0.1948 0.1948 0.1692
0.1687 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.75557596
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403113.17446374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52530252
PAW double counting = 62025.65349279 -60404.54016989
entropy T*S EENTRO = 0.00047360
eigenvalues EBANDS = -2503.17555276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92834580 eV
energy without entropy = -415.92881940 energy(sigma->0) = -415.92850367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11811
total energy-change (2. order) :-0.6335458E-01 (-0.5471304E-03)
number of electron 674.0000014 magnetization 0.0705036
augmentation part 200.2501025 magnetization 0.1224342
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.077505 electrons x Angstroem
Tr[quadrupol] -14428.879976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction -2.967831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40592E-01 rms(broyden)= 0.40590E-01
rms(prec ) = 0.45169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
23.8914 6.4520 2.4887 2.4887 2.1072 2.1072 2.0122 1.4285 1.4285 1.3304
1.3304 0.9625 0.9625 0.7109 0.7109 0.7890 0.7890 0.7728 0.6321 0.6321
0.5883 0.5388 0.5388 0.3865 0.3865 0.4176 0.1256 0.3525 0.3393 0.3196
0.2911 0.2783 0.2686 0.2562 0.2501 0.2432 0.2330 0.1990 0.1948 0.1948
0.1692 0.1687 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68426422
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403086.46911830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41166505
PAW double counting = 62026.22039086 -60405.09366900
entropy T*S EENTRO = 0.00036217
eigenvalues EBANDS = -2533.77259108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99170038 eV
energy without entropy = -415.99206255 energy(sigma->0) = -415.99182110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11225
total energy-change (2. order) :-0.6141466E-01 (-0.3030773E-03)
number of electron 674.0000014 magnetization 0.0826572
augmentation part 200.2502315 magnetization 0.1207807
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.031818 electrons x Angstroem
Tr[quadrupol] -14428.081878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -0.838638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40688E-01 rms(broyden)= 0.40687E-01
rms(prec ) = 0.46089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
23.8913 7.6357 2.1072 2.1072 2.4892 2.4892 2.3612 1.4921 1.4921 1.3713
1.3713 0.9732 0.9732 0.7108 0.7108 0.8006 0.8006 0.8129 0.8129 0.6325
0.5897 0.5897 0.5481 0.5481 0.3865 0.3865 0.1256 0.3682 0.3499 0.3264
0.3204 0.2913 0.2683 0.2722 0.2560 0.2499 0.2432 0.2331 0.1990 0.1948
0.1948 0.1692 0.1687 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81360331
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403070.28921724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33753916
PAW double counting = 62031.63265440 -60410.49718932
entropy T*S EENTRO = 0.00020586
eigenvalues EBANDS = -2552.07770692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05311504 eV
energy without entropy = -416.05332090 energy(sigma->0) = -416.05318366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11611
total energy-change (2. order) :-0.7223119E-01 (-0.3781320E-03)
number of electron 674.0000014 magnetization -0.1408987
augmentation part 200.2434519 magnetization -0.1260302
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.009790 electrons x Angstroem
Tr[quadrupol] -14427.546955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.199627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37199E-01 rms(broyden)= 0.37199E-01
rms(prec ) = 0.41417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
24.1044 5.8123 2.9216 1.8616 1.8616 2.0056 1.8255 1.8255 1.2238 1.2238
0.9901 0.9901 0.8095 0.8095 0.7861 0.7861 0.5768 0.5768 0.5589 0.5589
0.4228 0.4228 0.1196 0.3550 0.3550 0.3213 0.3106 0.3106 0.1666 0.1687
0.1694 0.2875 0.2337 0.2692 0.2433 0.2495 0.2571 0.1993 0.1947 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45264103
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403062.18954285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27500884
PAW double counting = 62037.03694707 -60415.90555479
entropy T*S EENTRO = 0.00009663
eigenvalues EBANDS = -2560.82193788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12534623 eV
energy without entropy = -416.12544286 energy(sigma->0) = -416.12537844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12245
total energy-change (2. order) : 0.1209638E-01 (-0.4925353E-03)
number of electron 674.0000014 magnetization -0.0427166
augmentation part 200.2236927 magnetization 0.0074728
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.054952 electrons x Angstroem
Tr[quadrupol] -14428.125308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction -1.284448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26218E-01 rms(broyden)= 0.26215E-01
rms(prec ) = 0.29083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4549
23.8885 7.3470 2.9557 1.8597 1.8597 2.0145 2.0145 1.8817 1.2339 1.2339
0.9903 0.9903 0.7958 0.7958 0.8605 0.8605 0.5871 0.5871 0.6284 0.6284
0.5120 0.1178 0.4160 0.3601 0.3428 0.3428 0.3176 0.3176 0.1666 0.1687
0.1693 0.2901 0.2829 0.1993 0.1947 0.1947 0.2337 0.2432 0.2495 0.2603
0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36773471
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403078.33544951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36088495
PAW double counting = 62026.06543916 -60404.81889096
entropy T*S EENTRO = 0.00050947
eigenvalues EBANDS = -2543.78047338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11324985 eV
energy without entropy = -416.11375931 energy(sigma->0) = -416.11341967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.5257625E-01 (-0.1638510E-03)
number of electron 674.0000014 magnetization 0.0707896
augmentation part 200.2191293 magnetization 0.1027291
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.056353 electrons x Angstroem
Tr[quadrupol] -14428.005889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction -1.485332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20077E-01 rms(broyden)= 0.20077E-01
rms(prec ) = 0.25293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
23.7894 8.1521 2.9138 1.8618 1.8618 2.0888 2.0888 1.8811 1.2818 1.2818
0.9908 0.9908 0.9014 0.9014 0.7984 0.7984 0.6807 0.6807 0.5815 0.5815
0.5040 0.5040 0.1225 0.3465 0.3465 0.3600 0.3309 0.3309 0.3311 0.2947
0.1666 0.1688 0.1693 0.1994 0.1947 0.1947 0.2765 0.2338 0.2435 0.2571
0.2532 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.16684636
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403077.19552069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31038461
PAW double counting = 62028.29899446 -60407.06312282
entropy T*S EENTRO = 0.00053413
eigenvalues EBANDS = -2544.71093785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16582610 eV
energy without entropy = -416.16636023 energy(sigma->0) = -416.16600414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.3594995E-01 (-0.1181247E-03)
number of electron 674.0000014 magnetization 0.0867671
augmentation part 200.2154484 magnetization 0.0952215
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.065818 electrons x Angstroem
Tr[quadrupol] -14427.982448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -1.734808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13417E-01 rms(broyden)= 0.13416E-01
rms(prec ) = 0.16757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4834
23.8859 9.2273 2.8152 1.8551 1.8551 2.1985 2.1985 2.0030 1.5193 1.5193
0.9955 0.9955 1.0359 1.0359 0.7993 0.7993 0.6823 0.6823 0.5868 0.5868
0.5437 0.5437 0.1277 0.3683 0.3525 0.3525 0.3394 0.3394 0.3310 0.3213
0.2925 0.1666 0.1688 0.1693 0.1995 0.1947 0.1947 0.2733 0.2338 0.2570
0.2436 0.2497 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.91733623
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403077.43597901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27381438
PAW double counting = 62028.28011022 -60407.04657629
entropy T*S EENTRO = 0.00041352
eigenvalues EBANDS = -2544.21789081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20177605 eV
energy without entropy = -416.20218957 energy(sigma->0) = -416.20191389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11512
total energy-change (2. order) :-0.4792829E-01 (-0.1242419E-03)
number of electron 674.0000014 magnetization 0.0711425
augmentation part 200.2151515 magnetization 0.0665388
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.078262 electrons x Angstroem
Tr[quadrupol] -14427.793408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction -4.864863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88567E-02 rms(broyden)= 0.88554E-02
rms(prec ) = 0.97816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
23.9592 10.2398 2.7915 1.8536 1.8536 2.3215 2.3215 2.0375 1.6165 1.6165
0.9995 0.9995 1.0565 1.0565 0.7973 0.7973 0.6935 0.6935 0.5997 0.5997
0.5347 0.5347 0.5233 0.1271 0.4052 0.3351 0.3351 0.3570 0.3304 0.3304
0.3102 0.2932 0.1666 0.1687 0.1693 0.1995 0.1947 0.1947 0.2728 0.2338
0.2569 0.2435 0.2496 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.78722914
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403077.21346807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22167287
PAW double counting = 62025.17202493 -60403.93150970
entropy T*S EENTRO = 0.00033494
eigenvalues EBANDS = -2541.31298417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24970434 eV
energy without entropy = -416.25003928 energy(sigma->0) = -416.24981599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.3405152E-01 (-0.4733599E-04)
number of electron 674.0000014 magnetization 0.0969230
augmentation part 200.2151372 magnetization 0.0905111
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.088453 electrons x Angstroem
Tr[quadrupol] -14427.685564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction -7.081786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10466E-01 rms(broyden)= 0.10466E-01
rms(prec ) = 0.14123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
19.7137 8.1448 1.9188 1.9188 2.2590 2.2590 1.8627 1.8627 1.1260 1.1260
1.0255 0.8101 0.8101 0.8581 0.8581 0.6476 0.6476 0.5009 0.4898 0.4142
0.4142 0.4037 0.1284 0.3658 0.3516 0.3290 0.1666 0.1691 0.1691 0.1950
0.1950 0.2158 0.3036 0.2967 0.2908 0.2728 0.2344 0.2513 0.2463 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.57025592
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403077.30135137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18769817
PAW double counting = 62023.39904088 -60402.15274621
entropy T*S EENTRO = 0.00034363
eigenvalues EBANDS = -2539.01399259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28375586 eV
energy without entropy = -416.28409949 energy(sigma->0) = -416.28387040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10580
total energy-change (2. order) :-0.1362042E-01 (-0.2155957E-04)
number of electron 674.0000014 magnetization 0.0958342
augmentation part 200.2137559 magnetization 0.0832105
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.097319 electrons x Angstroem
Tr[quadrupol] -14427.705143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction -8.372357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97031E-02 rms(broyden)= 0.97028E-02
rms(prec ) = 0.13331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
19.5117 8.9232 1.9162 1.9162 2.2288 2.1574 2.1574 1.7979 1.2998 1.2061
1.2061 0.8022 0.8022 0.8681 0.8681 0.6516 0.6516 0.5947 0.5947 0.4976
0.4169 0.4169 0.1321 0.3685 0.3685 0.3427 0.3212 0.1666 0.1692 0.1689
0.1950 0.1950 0.2163 0.3028 0.2923 0.2820 0.2722 0.2344 0.2510 0.2429
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.27963645
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403079.31894652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18168242
PAW double counting = 62023.65112771 -60402.40723471
entropy T*S EENTRO = 0.00039616
eigenvalues EBANDS = -2535.71103351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29737628 eV
energy without entropy = -416.29777244 energy(sigma->0) = -416.29750833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9869
total energy-change (2. order) :-0.1856885E-01 (-0.1652173E-04)
number of electron 674.0000014 magnetization 0.0564880
augmentation part 200.2139818 magnetization 0.0397665
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.100581 electrons x Angstroem
Tr[quadrupol] -14427.708318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction -8.653010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60786E-02 rms(broyden)= 0.60782E-02
rms(prec ) = 0.70515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
19.5479 9.5554 1.8835 1.8835 2.4001 2.4001 2.3038 1.6981 1.6981 1.0907
1.0907 0.8037 0.8037 0.8477 0.8477 0.8450 0.6312 0.6312 0.5825 0.4989
0.4065 0.4065 0.1260 0.3912 0.3912 0.3526 0.1666 0.1691 0.1691 0.1948
0.1950 0.2139 0.3332 0.3167 0.3024 0.2926 0.2733 0.2683 0.2342 0.2506
0.2464 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.99896478
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403079.65897933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16508424
PAW double counting = 62022.81784796 -60401.57043448
entropy T*S EENTRO = 0.00046788
eigenvalues EBANDS = -2535.09589191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31594513 eV
energy without entropy = -416.31641302 energy(sigma->0) = -416.31610109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9367
total energy-change (2. order) :-0.9009772E-02 (-0.9655493E-05)
number of electron 674.0000014 magnetization 0.0224010
augmentation part 200.2148360 magnetization 0.0098206
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.106240 electrons x Angstroem
Tr[quadrupol] -14427.757789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction -8.822820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34465E-02 rms(broyden)= 0.34460E-02
rms(prec ) = 0.36952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
19.6019 9.8460 2.8948 1.8841 1.8841 2.2914 2.2914 1.7586 1.7586 1.0201
1.0201 1.0211 0.8192 0.8192 0.8605 0.8605 0.6283 0.6283 0.5697 0.5697
0.5058 0.4231 0.4231 0.1180 0.3748 0.3748 0.3473 0.1666 0.1692 0.1692
0.3249 0.1947 0.1949 0.2137 0.3028 0.3028 0.2919 0.2339 0.2726 0.2606
0.2499 0.2461 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.82912079
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403080.60357581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15696738
PAW double counting = 62021.46494781 -60400.21586420
entropy T*S EENTRO = 0.00048295
eigenvalues EBANDS = -2533.98402954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32495490 eV
energy without entropy = -416.32543785 energy(sigma->0) = -416.32511589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7956
total energy-change (2. order) :-0.1841817E-02 (-0.3413613E-05)
number of electron 674.0000014 magnetization -0.0046568
augmentation part 200.2154731 magnetization -0.0102072
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.112016 electrons x Angstroem
Tr[quadrupol] -14427.819527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction -8.968316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22563E-02 rms(broyden)= 0.22558E-02
rms(prec ) = 0.25961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
19.5953 9.9474 3.2083 1.8956 1.8956 2.2991 2.2991 1.7952 1.7952 1.1009
1.0431 1.0431 0.8242 0.8242 0.8899 0.8899 0.7307 0.6149 0.6149 0.6217
0.5028 0.4174 0.4174 0.4204 0.1187 0.3808 0.3580 0.1666 0.1692 0.1692
0.3367 0.1949 0.1949 0.2111 0.3249 0.3038 0.2919 0.2919 0.2726 0.2340
0.2543 0.2492 0.2457 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.68358793
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403081.76609212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15633736
PAW double counting = 62020.77299795 -60399.52616917
entropy T*S EENTRO = 0.00049354
eigenvalues EBANDS = -2532.67494792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32679672 eV
energy without entropy = -416.32729026 energy(sigma->0) = -416.32696123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7523
total energy-change (2. order) :-0.1207489E-02 (-0.2768731E-05)
number of electron 674.0000014 magnetization -0.0217944
augmentation part 200.2159142 magnetization -0.0207737
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.117037 electrons x Angstroem
Tr[quadrupol] -14427.899670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -8.671876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21817E-02 rms(broyden)= 0.21813E-02
rms(prec ) = 0.27211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
13.9152 8.2646 3.3715 2.4100 2.2083 1.3971 1.3971 1.6488 1.4586 0.7857
0.7857 0.9151 0.9151 0.8715 0.8715 0.6699 0.6699 0.5627 0.5627 0.4689
0.1074 0.4007 0.3818 0.3705 0.3486 0.3305 0.1666 0.1690 0.1690 0.1985
0.1951 0.3123 0.2901 0.2768 0.2720 0.2327 0.2426 0.2506 0.2487 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.97999380
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403082.86618059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15642287
PAW double counting = 62020.59275621 -60399.34934611
entropy T*S EENTRO = 0.00050262
eigenvalues EBANDS = -2531.86914872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32800421 eV
energy without entropy = -416.32850682 energy(sigma->0) = -416.32817175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7148
total energy-change (2. order) :-0.1069299E-02 (-0.1889946E-05)
number of electron 674.0000014 magnetization -0.0298846
augmentation part 200.2158376 magnetization -0.0251447
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.120338 electrons x Angstroem
Tr[quadrupol] -14427.953993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000424 eV
added-field ion interaction -8.557484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17413E-02 rms(broyden)= 0.17408E-02
rms(prec ) = 0.18318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
13.9400 8.5968 3.5556 2.5509 2.2007 1.4448 1.4448 1.5839 1.4740 1.1059
1.1059 0.7961 0.7961 0.8294 0.8294 0.6877 0.6877 0.6682 0.5593 0.4533
0.4533 0.1024 0.3961 0.3684 0.3521 0.3521 0.1666 0.1690 0.1690 0.1985
0.1951 0.3269 0.3131 0.2900 0.2758 0.2714 0.2330 0.2506 0.2486 0.2423
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.09436320
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403083.69736100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15646934
PAW double counting = 62020.82299165 -60399.58192432
entropy T*S EENTRO = 0.00051133
eigenvalues EBANDS = -2531.15111942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32907351 eV
energy without entropy = -416.32958483 energy(sigma->0) = -416.32924395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6750
total energy-change (2. order) :-0.5627216E-03 (-0.1065526E-05)
number of electron 674.0000014 magnetization -0.0217414
augmentation part 200.2156350 magnetization -0.0150419
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.122265 electrons x Angstroem
Tr[quadrupol] -14427.989089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000437 eV
added-field ion interaction -8.329697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16992E-02 rms(broyden)= 0.16988E-02
rms(prec ) = 0.17699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
14.0682 8.9865 3.7472 2.5688 2.1973 1.3987 1.3987 1.6833 1.6833 1.4303
0.7941 0.7941 1.0161 0.7977 0.7977 0.6994 0.6994 0.7505 0.5553 0.5075
0.5075 0.4271 0.1016 0.3724 0.3724 0.1666 0.1690 0.1690 0.1972 0.1951
0.3457 0.3259 0.3189 0.2966 0.2893 0.2761 0.2720 0.2324 0.2514 0.2485
0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32213677
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403084.15728945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15677954
PAW double counting = 62021.00848885 -60399.76817155
entropy T*S EENTRO = 0.00050495
eigenvalues EBANDS = -2530.91908106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32963623 eV
energy without entropy = -416.33014118 energy(sigma->0) = -416.32980455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6852
total energy-change (2. order) :-0.3706793E-03 (-0.1064718E-05)
number of electron 674.0000014 magnetization -0.0064721
augmentation part 200.2153485 magnetization -0.0010915
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.123605 electrons x Angstroem
Tr[quadrupol] -14428.019234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction -8.052175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99265E-03 rms(broyden)= 0.99194E-03
rms(prec ) = 0.10835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
14.1340 9.4477 3.8486 2.5427 2.0337 1.9498 1.9498 1.3009 1.3009 1.4463
0.8144 0.8144 0.9138 0.9138 0.8881 0.8881 0.7038 0.7038 0.6266 0.5545
0.1037 0.4770 0.4770 0.1666 0.1691 0.1691 0.1962 0.1953 0.3885 0.3625
0.3625 0.3396 0.3298 0.3143 0.2904 0.2848 0.2754 0.2698 0.2326 0.2503
0.2489 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.59964850
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403084.51522624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15726540
PAW double counting = 62021.18032321 -60399.93958045
entropy T*S EENTRO = 0.00049711
eigenvalues EBANDS = -2530.83993015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33000691 eV
energy without entropy = -416.33050402 energy(sigma->0) = -416.33017261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6404
total energy-change (2. order) :-0.1663138E-03 (-0.4783198E-06)
number of electron 674.0000014 magnetization 0.0054859
augmentation part 200.2150388 magnetization 0.0071874
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.124347 electrons x Angstroem
Tr[quadrupol] -14428.047280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction -7.729559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47606E-03 rms(broyden)= 0.47458E-03
rms(prec ) = 0.56933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
14.5383 9.8604 3.8715 2.5603 2.1086 2.1086 1.8464 1.2999 1.2999 1.4917
1.1140 1.1140 0.8239 0.8239 0.8525 0.8023 0.7014 0.7014 0.6680 0.5568
0.5024 0.5024 0.1078 0.4286 0.3723 0.3723 0.1666 0.1691 0.1691 0.1952
0.1961 0.3500 0.3365 0.3274 0.3097 0.2325 0.2493 0.2493 0.2427 0.2427
0.2901 0.2806 0.2752 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.92225987
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403084.82698906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15824185
PAW double counting = 62021.24233793 -60400.00023591
entropy T*S EENTRO = 0.00048886
eigenvalues EBANDS = -2530.85327248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33017322 eV
energy without entropy = -416.33066208 energy(sigma->0) = -416.33033618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4984
total energy-change (2. order) :-0.6265155E-04 (-0.2428026E-06)
number of electron 674.0000014 magnetization 0.0061149
augmentation part 200.2149189 magnetization 0.0046745
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.124856 electrons x Angstroem
Tr[quadrupol] -14428.054952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction -7.761197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51007E-03 rms(broyden)= 0.50870E-03
rms(prec ) = 0.57326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
9.7174 7.5610 3.2545 2.1768 2.1768 2.2364 1.4804 1.0035 1.0035 1.2017
1.2017 1.1918 0.7752 0.7752 0.8916 0.7450 0.7450 0.6648 0.6648 0.5785
0.0717 0.4583 0.3913 0.3720 0.1666 0.1694 0.1812 0.1953 0.3449 0.3283
0.3128 0.3043 0.2286 0.2430 0.2464 0.2464 0.2675 0.2675 0.2777 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.89061742
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403085.03908932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15877959
PAW double counting = 62021.20627649 -60399.96319261
entropy T*S EENTRO = 0.00048718
eigenvalues EBANDS = -2530.61111034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33023587 eV
energy without entropy = -416.33072306 energy(sigma->0) = -416.33039827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4042
total energy-change (2. order) :-0.2083409E-04 (-0.1080397E-06)
number of electron 674.0000014 magnetization 0.0086331
augmentation part 200.2151690 magnetization 0.0069533
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.125541 electrons x Angstroem
Tr[quadrupol] -14428.062397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction -7.803763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39207E-03 rms(broyden)= 0.39031E-03
rms(prec ) = 0.42916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
9.6235 7.9221 3.3549 2.2532 2.2532 2.2172 1.6542 1.5298 1.1040 1.1040
1.1566 1.1566 0.7577 0.7577 0.9931 0.7329 0.7329 0.6639 0.6639 0.5685
0.5685 0.0752 0.3898 0.1814 0.1666 0.1692 0.1952 0.3724 0.3619 0.3432
0.3288 0.3132 0.3029 0.2285 0.2430 0.2463 0.2463 0.2654 0.2672 0.2778
0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.84804669
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403085.18560547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15863925
PAW double counting = 62021.03675629 -60399.79374562
entropy T*S EENTRO = 0.00048952
eigenvalues EBANDS = -2530.42183309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33025671 eV
energy without entropy = -416.33074623 energy(sigma->0) = -416.33041988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.3712867E-04 (-0.8675786E-07)
number of electron 674.0000014 magnetization 0.0063583
augmentation part 200.2152157 magnetization 0.0042241
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.125147 electrons x Angstroem
Tr[quadrupol] -14428.319371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction -2.925190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73601E-03 rms(broyden)= 0.73504E-03
rms(prec ) = 0.10043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1403
9.6179 7.8975 3.4862 2.3134 2.3134 2.2225 1.8965 1.5005 1.1021 1.1021
1.0884 1.0884 1.0793 0.7575 0.7575 0.0504 0.7105 0.7105 0.6624 0.6624
0.6029 0.6029 0.5021 0.3897 0.1667 0.1690 0.1814 0.1952 0.3721 0.3610
0.3387 0.3287 0.3132 0.3029 0.2285 0.2429 0.2464 0.2464 0.2660 0.2679
0.2767 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.72662229
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403085.41638479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15892836
PAW double counting = 62021.00069968 -60399.75771186
entropy T*S EENTRO = 0.00049401
eigenvalues EBANDS = -2535.06993725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33029384 eV
energy without entropy = -416.33078785 energy(sigma->0) = -416.33045851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2581
total energy-change (2. order) :-0.1091659E-04 (-0.1584540E-07)
number of electron 674.0000014 magnetization 0.0035293
augmentation part 200.2152223 magnetization 0.0019581
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.125168 electrons x Angstroem
Tr[quadrupol] -14428.437373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction -0.684963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46531E-03 rms(broyden)= 0.46383E-03
rms(prec ) = 0.63371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
9.6652 7.8281 3.6503 2.3598 2.3598 2.0864 2.0864 1.4750 1.1084 1.1084
1.1972 0.7597 0.7597 0.9656 0.9656 0.8235 0.8235 0.7532 0.6646 0.6646
0.0502 0.6107 0.5667 0.3912 0.1666 0.1692 0.1814 0.3730 0.3640 0.1952
0.3450 0.2096 0.3287 0.3136 0.3014 0.2438 0.2438 0.2451 0.2505 0.2678
0.2738 0.2755 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96684959
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403085.48594064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15896037
PAW double counting = 62020.97554348 -60399.73251846
entropy T*S EENTRO = 0.00049336
eigenvalues EBANDS = -2537.24068816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33030475 eV
energy without entropy = -416.33079811 energy(sigma->0) = -416.33046921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2555
total energy-change (2. order) :-0.6861388E-05 (-0.1211700E-07)
number of electron 674.0000014 magnetization 0.0035293
augmentation part 200.2152223 magnetization 0.0019581
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.125522 electrons x Angstroem
Tr[quadrupol] -14428.497711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction 0.436627 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08843731
Ewald energy TEWEN = 353175.07636240
-Hartree energ DENC = -403085.52582125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15894584
PAW double counting = 62020.95052899 -60399.70743991
entropy T*S EENTRO = 0.00048981
eigenvalues EBANDS = -2538.32244812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33031162 eV
energy without entropy = -416.33080142 energy(sigma->0) = -416.33047488
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8420 2 -73.8375 3 -73.8455 4 -73.8334 5 -73.8399
6 -73.8268 7 -73.8397 8 -73.8348 9 -73.8378 10 -73.8370
11 -73.8423 12 -73.8409 13 -73.8345 14 -73.8359 15 -73.8386
16 -73.8318 17 -74.3665 18 -74.3583 19 -74.3636 20 -74.3545
21 -74.3561 22 -74.3582 23 -74.3503 24 -74.3589 25 -74.3613
26 -74.3603 27 -74.3542 28 -74.3577 29 -74.3659 30 -74.3698
31 -74.3493 32 -74.3715 33 -74.3833 34 -74.3506 35 -74.3937
36 -74.3699 37 -74.3512 38 -74.3620 39 -74.3576 40 -74.3680
41 -74.3519 42 -74.3585 43 -74.3534 44 -74.3505 45 -74.3398
46 -74.3616 47 -74.3786 48 -74.3502 49 -73.9471 50 -73.8228
51 -73.9097 52 -73.8204 53 -73.8526 54 -73.8504 55 -73.8459
56 -73.8647 57 -73.8341 58 -73.8413 59 -73.8549 60 -73.8388
61 -73.8699 62 -73.8111 63 -73.8666 64 -73.8671 65 -42.0510
66 -40.8604 67 -39.8456 68 -40.0641 69 -77.7119 70 -76.5359
71 -76.8285 72 -76.5667 73 -94.7950
E-fermi : -0.1887 XC(G=0): -5.1562 alpha+bet : -5.3832
Fermi energy: -0.1887398250
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6760 1.00000
2 -22.2838 1.00000
3 -21.3171 1.00000
4 -20.9396 1.00000
5 -10.9110 1.00000
6 -10.3702 1.00000
7 -9.7972 1.00000
8 -8.8380 1.00000
9 -8.4345 1.00000
10 -7.9763 1.00000
11 -7.9615 1.00000
12 -7.9588 1.00000
13 -7.9537 1.00000
14 -7.9517 1.00000
15 -7.9507 1.00000
16 -7.7500 1.00000
17 -7.3148 1.00000
18 -7.2684 1.00000
19 -7.0292 1.00000
20 -7.0277 1.00000
21 -7.0251 1.00000
22 -6.8878 1.00000
23 -6.8869 1.00000
24 -6.8823 1.00000
25 -6.8798 1.00000
26 -6.8738 1.00000
27 -6.8617 1.00000
28 -6.8598 1.00000
29 -6.8584 1.00000
30 -6.8544 1.00000
31 -6.8284 1.00000
32 -6.7420 1.00000
33 -6.4432 1.00000
34 -6.4220 1.00000
35 -6.4199 1.00000
36 -6.3480 1.00000
37 -6.1351 1.00000
38 -6.1228 1.00000
39 -6.1179 1.00000
40 -6.1168 1.00000
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49 -6.1029 1.00000
50 -6.1008 1.00000
51 -6.0973 1.00000
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54 -6.0024 1.00000
55 -5.9607 1.00000
56 -5.9544 1.00000
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58 -5.9495 1.00000
59 -5.9453 1.00000
60 -5.9429 1.00000
61 -5.7959 1.00000
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63 -5.7556 1.00000
64 -5.7517 1.00000
65 -5.7493 1.00000
66 -5.7473 1.00000
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68 -5.6326 1.00000
69 -5.6302 1.00000
70 -5.6295 1.00000
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72 -5.6244 1.00000
73 -5.4202 1.00000
74 -5.2833 1.00000
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78 -5.2751 1.00000
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80 -5.1849 1.00000
81 -5.1797 1.00000
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85 -5.1194 1.00000
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91 -5.0748 1.00000
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128 -4.1319 1.00000
129 -4.0969 1.00000
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207 -2.9629 1.00000
208 -2.9123 1.00000
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215 -2.8530 1.00000
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219 -2.4873 1.00000
220 -2.4861 1.00000
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223 -2.4744 1.00000
224 -2.4197 1.00000
225 -2.4153 1.00000
226 -2.4137 1.00000
227 -2.4129 1.00000
228 -2.4105 1.00000
229 -2.4048 1.00000
230 -2.3600 1.00000
231 -2.3552 1.00000
232 -2.3545 1.00000
233 -2.3006 1.00000
234 -2.2913 1.00000
235 -2.2759 1.00000
236 -2.2160 1.00000
237 -2.2156 1.00000
238 -2.2101 1.00000
239 -2.2051 1.00000
240 -2.2021 1.00000
241 -2.1962 1.00000
242 -2.1400 1.00000
243 -2.1282 1.00000
244 -2.1223 1.00000
245 -2.1216 1.00000
246 -2.1128 1.00000
247 -2.0149 1.00000
248 -1.9137 1.00000
249 -1.8461 1.00000
250 -1.8296 1.00000
251 -1.8268 1.00000
252 -1.8173 1.00000
253 -1.8141 1.00000
254 -1.8116 1.00000
255 -1.7801 1.00000
256 -1.7633 1.00000
257 -1.7538 1.00000
258 -1.7410 1.00000
259 -1.7383 1.00000
260 -1.7353 1.00000
261 -1.7348 1.00000
262 -1.7264 1.00000
263 -1.7078 1.00000
264 -1.7065 1.00000
265 -1.7040 1.00000
266 -1.7017 1.00000
267 -1.7000 1.00000
268 -1.6827 1.00000
269 -1.5415 1.00000
270 -1.5315 1.00000
271 -1.5274 1.00000
272 -1.5211 1.00000
273 -1.5163 1.00000
274 -1.5118 1.00000
275 -1.4839 1.00000
276 -1.4685 1.00000
277 -1.4657 1.00000
278 -1.4601 1.00000
279 -1.4460 1.00000
280 -1.4236 1.00000
281 -1.4143 1.00000
282 -1.4087 1.00000
283 -1.4065 1.00000
284 -1.4005 1.00000
285 -1.3803 1.00000
286 -1.3737 1.00000
287 -1.3264 1.00000
288 -1.2624 1.00000
289 -1.2536 1.00000
290 -1.2496 1.00000
291 -1.2430 1.00000
292 -1.2417 1.00000
293 -1.2389 1.00000
294 -1.2223 1.00000
295 -1.1409 1.00000
296 -1.1352 1.00000
297 -1.1322 1.00000
298 -0.9610 1.00000
299 -0.9525 1.00000
300 -0.9055 1.00000
301 -0.7396 1.00000
302 -0.7307 1.00000
303 -0.7296 1.00000
304 -0.7232 1.00000
305 -0.7221 1.00000
306 -0.7198 1.00000
307 -0.6640 1.00000
308 -0.6611 1.00000
309 -0.5930 1.00000
310 -0.5405 1.00000
311 -0.5249 1.00000
312 -0.5220 1.00000
313 -0.5183 1.00000
314 -0.4858 1.00000
315 -0.4763 1.00000
316 -0.4071 1.00000
317 -0.3963 1.00000
318 -0.3609 1.00001
319 -0.3219 1.00054
320 -0.3195 1.00068
321 -0.3167 1.00089
322 -0.2143 0.87660
323 -0.2049 0.75871
324 -0.1580 0.07361
325 -0.1540 0.04195
326 -0.1535 0.03877
327 -0.1516 0.02587
328 -0.1472 0.00237
329 -0.1460 -0.00263
330 -0.1439 -0.01090
331 -0.1425 -0.01539
332 -0.1382 -0.02626
333 -0.1364 -0.02937
334 -0.1315 -0.03437
335 -0.1250 -0.03510
336 -0.0929 -0.01035
337 -0.0918 -0.00968
338 -0.0886 -0.00793
339 0.0457 -0.00000
340 0.0727 -0.00000
341 0.0801 -0.00000
342 0.0836 -0.00000
343 0.0904 -0.00000
344 0.0918 -0.00000
345 0.0921 -0.00000
346 0.1048 -0.00000
347 0.1085 -0.00000
348 0.1093 -0.00000
349 0.1143 -0.00000
350 0.1148 -0.00000
351 0.1184 -0.00000
352 0.1559 -0.00000
353 0.2072 -0.00000
354 0.3901 -0.00000
355 0.3931 -0.00000
356 0.3976 -0.00000
357 0.4238 -0.00000
358 0.4243 -0.00000
359 0.4255 -0.00000
360 0.4971 -0.00000
361 0.7466 -0.00000
362 0.7562 -0.00000
363 0.7954 -0.00000
364 1.2291 0.00000
365 1.8741 0.00000
366 1.8762 0.00000
367 1.8778 0.00000
368 1.8786 0.00000
369 1.8794 0.00000
370 1.8805 0.00000
371 2.1242 0.00000
372 2.1691 0.00000
373 2.1799 0.00000
374 2.1938 0.00000
375 2.1975 0.00000
376 2.2178 0.00000
377 2.2207 0.00000
378 2.2233 0.00000
379 2.3362 0.00000
380 2.4031 0.00000
381 2.4094 0.00000
382 2.4140 0.00000
383 2.4187 0.00000
384 2.4320 0.00000
385 2.4759 0.00000
386 2.5439 0.00000
387 2.5550 0.00000
388 2.5623 0.00000
389 2.8855 0.00000
390 2.8901 0.00000
391 2.9038 0.00000
392 3.4785 0.00000
393 3.5125 0.00000
394 3.5204 0.00000
395 3.5346 0.00000
396 3.5613 0.00000
397 3.6047 0.00000
398 4.2033 0.00000
399 4.3733 0.00000
400 4.3855 0.00000
401 4.4805 0.00000
402 4.5107 0.00000
403 4.5240 0.00000
404 4.6477 0.00000
405 4.8316 0.00000
406 5.2280 0.00000
407 5.2613 0.00000
408 5.3531 0.00000
409 5.3777 0.00000
410 5.3910 0.00000
411 5.4376 0.00000
412 5.4548 0.00000
413 5.5094 0.00000
414 5.7071 0.00000
415 5.7637 0.00000
416 5.8374 0.00000
417 5.8633 0.00000
418 5.9033 0.00000
419 5.9282 0.00000
420 5.9880 0.00000
421 6.0299 0.00000
422 6.0667 0.00000
423 6.1130 0.00000
424 6.2455 0.00000
425 6.3311 0.00000
426 6.3830 0.00000
427 6.3896 0.00000
428 6.4278 0.00000
429 6.4927 0.00000
430 6.6342 0.00000
431 6.6614 0.00000
432 6.7213 0.00000
433 6.8072 0.00000
434 6.8249 0.00000
435 6.8498 0.00000
436 6.9175 0.00000
437 7.0546 0.00000
438 7.1234 0.00000
439 7.1692 0.00000
440 7.1934 0.00000
441 7.2195 0.00000
442 7.2401 0.00000
443 7.2597 0.00000
444 7.3070 0.00000
445 7.3401 0.00000
446 7.3751 0.00000
447 7.4400 0.00000
448 7.5122 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6759 1.00000
2 -22.2836 1.00000
3 -21.3171 1.00000
4 -20.9395 1.00000
5 -10.9108 1.00000
6 -10.3702 1.00000
7 -9.5535 1.00000
8 -8.8762 1.00000
9 -8.8356 1.00000
10 -8.2673 1.00000
11 -8.2603 1.00000
12 -8.1965 1.00000
13 -7.7679 1.00000
14 -7.5388 1.00000
15 -7.3724 1.00000
16 -7.3718 1.00000
17 -7.2432 1.00000
18 -7.0753 1.00000
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26 -6.7996 1.00000
27 -6.7460 1.00000
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30 -6.6593 1.00000
31 -6.6340 1.00000
32 -6.6331 1.00000
33 -6.5357 1.00000
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35 -6.4965 1.00000
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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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------------------------ 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) -37.73680
E6 (eV) : -19.9537
E8 (eV) : -17.7831
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388830.26063387936.47411************ -438.42791 20.79057 146.23641
Hartree399011.63144398310.99813************ -254.83670 9.81975 149.21328
E(xc) -2991.14801 -2991.70286 -3010.80271 -0.66349 0.05093 -0.03558
Local ************************805634.01515 664.66505 -22.22332 -293.37484
n-local 307.77467 305.45817 242.25945 -0.51367 0.10810 -1.11051
augment 3335.76378 3336.47116 3451.98191 1.17745 -1.02315 -0.30703
Kinetic 9851.31386 9853.82029 10189.69132 27.80635 -8.40857 -1.52437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70113 -39.62957 -26.70624 0.02288 0.00596 -0.02869
-------------------------------------------------------------------------------------
Total -63.14988 -64.74838 5.51925 -0.77004 -0.87974 -0.93133
in kB -32.71524 -33.54335 2.85929 -0.39892 -0.45576 -0.48248
external pressure = -21.13 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.465E+01 0.855E+01 -.775E+03 -.466E+01 -.859E+01 0.775E+03 0.447E-02 0.321E-01 0.432E+00 -.671E-03 -.537E-03 -.135E-01
0.770E+01 -.764E+01 -.770E+03 -.767E+01 0.768E+01 0.770E+03 -.232E-01 -.198E-01 0.445E+00 -.127E-02 0.114E-02 -.135E-01
-.161E+02 -.959E+01 -.760E+03 0.160E+02 0.957E+01 0.760E+03 0.393E-01 0.259E-01 0.423E+00 0.148E-02 0.140E-02 -.116E-01
-.140E+02 0.159E+02 -.742E+03 0.140E+02 -.159E+02 0.742E+03 -.226E-02 -.410E-02 0.439E+00 0.301E-03 -.243E-02 -.119E-01
-.626E+01 -.134E+02 -.734E+03 0.631E+01 0.134E+02 0.734E+03 0.348E-03 0.282E-01 0.221E+00 -.970E-04 0.873E-03 -.115E-01
-.100E+02 0.663E+01 -.769E+03 0.100E+02 -.668E+01 0.768E+03 0.320E-01 0.314E-01 0.488E+00 0.182E-02 -.161E-02 -.124E-01
-.779E+01 -.153E+02 -.769E+03 0.778E+01 0.153E+02 0.768E+03 0.413E-02 0.727E-02 0.491E+00 0.135E-02 0.352E-02 -.126E-01
-.176E+01 -.192E+01 -.777E+03 0.173E+01 0.193E+01 0.777E+03 0.509E-01 0.127E-02 0.448E+00 0.192E-02 0.462E-03 -.132E-01
0.245E+01 -.212E+02 -.762E+03 -.247E+01 0.213E+02 0.761E+03 0.194E-01 0.436E-01 0.393E+00 0.234E-03 0.219E-02 -.127E-01
-.457E+01 0.553E+01 -.777E+03 0.456E+01 -.550E+01 0.777E+03 0.207E-01 -.282E-01 0.412E+00 0.172E-03 -.295E-03 -.129E-01
0.544E+01 0.552E+02 -.239E+04 -.547E+01 -.558E+02 0.239E+04 -.778E-01 0.646E+00 0.231E+01 -.192E-03 -.120E-02 -.263E-02
0.274E+02 0.734E+02 -.259E+04 -.273E+02 -.737E+02 0.259E+04 -.639E-01 0.215E+00 0.997E+00 -.846E-03 -.127E-02 -.413E-02
0.827E+02 0.624E+02 -.249E+04 -.834E+02 -.632E+02 0.249E+04 0.568E+00 0.879E+00 0.274E+01 -.777E-03 -.147E-02 -.340E-02
-.220E+02 0.769E+02 -.259E+04 0.221E+02 -.770E+02 0.259E+04 -.397E-01 -.390E-01 0.593E+00 -.184E-03 -.830E-03 -.317E-02
0.246E+02 -.933E+02 -.247E+04 -.242E+02 0.942E+02 0.247E+04 -.427E+00 -.870E+00 0.142E+01 -.200E-03 0.562E-03 -.261E-02
0.990E+01 -.259E+02 -.262E+04 -.997E+01 0.259E+02 0.262E+04 0.656E-01 -.476E-01 0.896E+00 -.243E-03 0.101E-02 -.317E-02
0.533E+02 -.380E+02 -.258E+04 -.536E+02 0.382E+02 0.257E+04 0.292E+00 -.219E+00 0.105E+01 -.642E-03 0.207E-03 -.333E-02
0.744E+01 0.848E+01 -.263E+04 -.745E+01 -.847E+01 0.263E+04 0.785E-02 0.126E-01 0.979E+00 -.933E-03 0.712E-03 -.376E-02
0.181E+02 0.243E+02 -.263E+04 -.182E+02 -.245E+02 0.263E+04 0.897E-01 0.222E+00 0.107E+01 0.273E-03 -.710E-03 -.458E-02
0.787E+01 0.145E+02 -.261E+04 -.807E+01 -.145E+02 0.261E+04 0.198E+00 0.218E-01 0.109E+01 0.210E-03 -.103E-02 -.360E-02
-.246E+02 0.209E+02 -.262E+04 0.246E+02 -.209E+02 0.262E+04 0.270E-01 0.490E-02 0.971E+00 0.774E-03 -.231E-03 -.365E-02
-.873E+02 0.217E+02 -.254E+04 0.875E+02 -.217E+02 0.254E+04 -.904E-01 0.355E-01 0.618E+00 0.769E-03 -.538E-03 -.265E-02
-.114E+02 -.189E+02 -.263E+04 0.114E+02 0.189E+02 0.263E+04 0.596E-02 0.592E-01 0.977E+00 0.328E-05 0.921E-03 -.418E-02
-.547E+02 -.922E+02 -.253E+04 0.549E+02 0.922E+02 0.253E+04 -.843E-01 0.836E-01 -.782E-01 0.106E-02 0.150E-02 -.247E-02
-.610E+01 -.530E+02 -.262E+04 0.619E+01 0.530E+02 0.262E+04 -.682E-01 0.356E-01 0.945E+00 0.117E-02 0.143E-02 -.376E-02
-.313E+02 -.307E+02 -.261E+04 0.312E+02 0.307E+02 0.261E+04 0.947E-01 0.410E-01 0.966E+00 -.214E-03 0.992E-03 -.302E-02
-.533E+02 0.927E+02 -.283E+03 0.608E+02 -.104E+03 0.282E+03 -.512E+01 0.876E+01 0.227E+00 0.597E-04 -.107E-03 0.332E-03
-.488E+02 -.824E+02 -.279E+03 0.526E+02 0.885E+02 0.277E+03 -.337E+01 -.663E+01 0.191E+01 0.778E-04 0.990E-04 0.304E-03
-.363E+02 0.249E+02 -.314E+03 0.433E+02 -.271E+02 0.316E+03 -.730E+01 0.231E+01 -.179E+01 -.939E-04 -.397E-04 0.368E-03
0.234E+02 -.915E+02 -.322E+03 -.239E+02 0.986E+02 0.323E+03 0.367E+00 -.768E+01 -.146E+01 -.966E-04 0.537E-04 0.453E-03
-.567E+01 0.164E+01 -.170E+04 -.323E+02 0.485E+01 0.171E+04 0.350E+02 -.428E+01 -.900E+01 0.124E-03 -.260E-04 0.199E-02
0.175E+03 0.185E+02 -.185E+04 -.207E+03 -.440E+02 0.184E+04 0.328E+02 0.257E+02 0.996E+01 -.558E-03 -.228E-03 0.202E-02
-.329E+03 0.704E+02 -.158E+04 0.378E+03 -.785E+02 0.157E+04 -.477E+02 0.926E+01 0.919E+01 0.805E-03 -.236E-03 0.388E-02
0.176E+03 -.216E+03 -.161E+04 -.209E+03 0.249E+03 0.161E+04 0.338E+02 -.325E+02 -.183E+01 -.422E-03 0.545E-03 0.402E-02
0.567E+02 0.167E+03 -.166E+04 -.625E+02 -.179E+03 0.166E+04 0.273E+01 0.110E+02 -.402E+01 0.866E-04 -.253E-03 0.398E-02
-----------------------------------------------------------------------------------------------
-.418E+02 -.679E+01 -.316E+01 0.142E-12 -.313E-12 0.500E-11 0.418E+02 0.679E+01 0.361E+01 -.177E-04 -.163E-03 -.459E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02073 6.37360 0.02019 -0.005475 0.003140 -0.003768
9.63525 8.77242 0.01746 -0.001024 0.000209 -0.016620
8.25022 6.37320 0.02180 0.001944 0.007276 0.001610
6.86408 8.77380 0.01813 -0.002688 -0.001183 -0.006377
12.40727 3.97128 0.02155 0.005588 -0.000488 0.002433
11.02147 1.57192 0.02000 0.005820 0.000065 0.014541
9.63577 3.97231 0.01864 0.000566 0.003562 0.000511
2.70555 1.57287 0.02042 0.007148 0.011691 0.001345
15.17899 8.77393 0.02159 -0.000164 0.000392 -0.002450
13.79239 6.37339 0.02099 -0.007820 -0.000077 -0.006913
12.40674 8.77296 0.01955 -0.002163 -0.001021 -0.007048
5.47809 6.37315 0.02211 0.004100 0.003339 -0.000372
8.25019 1.57107 0.01994 -0.001385 0.000178 0.006563
6.86437 3.97213 0.02197 -0.001339 0.000903 -0.004847
5.47802 1.57154 0.02167 -0.008491 -0.001469 0.003355
4.09180 3.97205 0.02038 -0.004052 -0.001770 0.003891
12.40694 7.17022 2.31509 -0.004531 -0.001971 -0.043607
11.02270 4.77089 2.31368 -0.004818 -0.007683 -0.038856
9.63568 7.17180 2.31859 0.000434 -0.004967 -0.039126
13.79713 4.77033 2.32054 -0.013122 -0.012845 -0.053386
11.02010 9.57161 2.31471 0.007412 -0.000797 -0.040349
4.09368 2.37475 2.32129 0.019019 -0.002701 -0.008267
8.25113 9.57371 2.31104 0.002665 0.000252 -0.051083
12.41494 2.37492 2.32268 0.007733 -0.005225 -0.027595
8.24777 4.77243 2.31662 0.011438 -0.017970 -0.043035
6.86374 7.17044 2.31748 0.015328 -0.001615 -0.047719
5.47604 4.77094 2.32020 0.017924 -0.012279 -0.083753
15.17932 7.16707 2.31639 -0.008914 0.010101 -0.066306
9.63641 2.37095 2.31538 -0.000916 0.002875 -0.025113
13.79311 9.57221 2.31634 -0.007947 0.003537 -0.033042
6.85944 2.37319 2.31761 0.013212 -0.007978 -0.045120
16.56591 9.56955 2.31655 0.003057 0.013783 -0.036529
5.47727 3.16823 4.57793 0.023956 0.002676 0.033897
4.09316 5.56709 4.56988 -0.004623 0.005174 -0.017815
2.71859 3.16971 4.59029 -0.006812 -0.006253 0.037559
12.40432 5.56356 4.56551 -0.018012 -0.004770 0.008860
6.86774 0.76789 4.56928 -0.009908 -0.000800 0.039255
11.02200 7.96627 4.56728 0.002366 0.005618 0.017384
4.09220 0.76314 4.56700 -0.002464 -0.006290 0.026106
13.79442 7.96981 4.56279 0.000750 0.021268 0.005426
9.63458 5.56187 4.57200 -0.008946 0.007619 0.041252
8.25274 3.16254 4.56502 0.014226 -0.025524 0.012603
6.86760 5.56479 4.57064 0.047514 0.028205 -0.054960
11.02229 3.16415 4.56757 0.019577 -0.013347 0.006979
8.24873 7.96734 4.56684 -0.002141 -0.001158 0.020840
1.31892 0.76683 4.56496 0.016952 0.006973 0.030082
5.47749 7.96829 4.56698 0.003646 0.056437 -0.046102
9.63491 0.76789 4.57158 0.012604 0.005111 0.021700
6.87967 3.94627 6.84014 -0.112982 0.044783 -0.224559
5.47901 1.54482 6.86077 -0.019069 -0.003534 0.059729
4.08358 3.96735 6.88217 -0.036096 0.063869 -0.004877
8.25399 1.55726 6.88703 0.014484 -0.057825 -0.057905
5.49258 6.38553 6.83279 -0.004455 0.053667 -0.108971
15.17591 8.76581 6.86453 0.001817 0.012303 0.048044
13.77470 6.37298 6.84101 0.008506 0.023662 -0.007986
12.40594 8.76074 6.86241 -0.001150 0.019295 0.034597
2.70226 1.54651 6.86245 0.013991 0.022622 0.052981
12.39548 3.95847 6.86364 0.004660 0.012574 0.049612
11.02136 1.55723 6.86415 -0.003871 0.009227 0.038962
9.64352 3.95656 6.87701 0.103282 0.012434 -0.125856
9.63544 8.75419 6.86338 -0.006150 0.006015 0.029036
8.26061 6.36105 6.88741 0.084759 0.132544 -0.131007
6.86901 8.76166 6.86270 0.017049 0.018015 0.038427
11.01727 6.35809 6.86570 -0.017630 0.003084 0.033968
7.90549 3.66431 9.30933 2.311324 -2.119530 -0.784407
7.88472 5.28270 9.08608 0.421586 -0.494766 -0.185297
5.51599 4.61519 9.41627 -0.294043 0.108327 -0.167447
4.56950 5.85600 9.37036 -0.140489 -0.545145 -0.184395
7.41366 4.44534 9.33753 -2.967840 2.207673 -0.761428
4.58993 4.88243 9.18822 0.174539 0.192919 0.607304
8.82887 4.00711 11.26846 2.067013 1.216895 0.328049
6.48906 5.26228 11.58002 1.338219 0.761086 0.330703
7.43954 4.15243 11.55801 -3.094674 -1.760397 1.606690
-----------------------------------------------------------------------------------
total drift: 0.000718 0.000105 -0.005288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.0671086787 eV
energy without entropy= -454.0675984841 energy(sigma->0) = -454.06727195
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.214 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.202 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.214 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.274 7.197 7.837
18 0.366 0.273 7.198 7.837
19 0.366 0.274 7.197 7.836
20 0.366 0.274 7.199 7.838
21 0.366 0.273 7.198 7.837
22 0.366 0.274 7.198 7.837
23 0.365 0.273 7.198 7.837
24 0.365 0.273 7.197 7.835
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.198 7.837
27 0.366 0.274 7.199 7.838
28 0.366 0.274 7.198 7.838
29 0.366 0.273 7.196 7.835
30 0.366 0.274 7.196 7.835
31 0.365 0.273 7.199 7.837
32 0.366 0.274 7.195 7.835
33 0.366 0.276 7.193 7.836
34 0.366 0.275 7.200 7.841
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.275 7.198 7.839
41 0.365 0.272 7.199 7.837
42 0.366 0.275 7.198 7.839
43 0.366 0.275 7.200 7.841
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.201 7.839
46 0.366 0.274 7.198 7.838
47 0.367 0.276 7.196 7.839
48 0.366 0.274 7.199 7.838
49 0.367 0.223 7.215 7.805
50 0.375 0.214 7.208 7.796
51 0.355 0.215 7.202 7.772
52 0.376 0.215 7.207 7.797
53 0.373 0.217 7.221 7.810
54 0.376 0.216 7.203 7.794
55 0.377 0.215 7.211 7.802
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.205 7.793
58 0.375 0.214 7.205 7.794
59 0.376 0.216 7.201 7.793
60 0.377 0.217 7.210 7.804
61 0.377 0.217 7.200 7.793
62 0.380 0.218 7.215 7.814
63 0.376 0.217 7.201 7.794
64 0.377 0.217 7.200 7.794
65 1.231 0.731 0.413 2.374
66 1.126 0.621 0.339 2.086
67 1.153 0.650 0.343 2.146
68 1.154 0.606 0.339 2.098
69 0.147 0.651 0.000 0.798
70 0.148 0.637 0.000 0.785
71 0.155 0.628 0.000 0.783
72 0.155 0.622 0.000 0.778
73 0.523 0.685 0.125 1.333
--------------------------------------------------
tot 29.49 21.48 462.42 513.38
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): 6016.717
User time (sec): 5067.650
System time (sec): 949.067
Elapsed time (sec): 6020.586
Maximum memory used (kb): 212904.
Average memory used (kb): N/A
Minor page faults: 192998
Major page faults: 0
Voluntary context switches: 3033