iterations/neb0_image02_iter8_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 2024.09.17 07:37:29
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 0.663 0.664 0.001- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.413 0.914 0.001- 4 2.77 3 2.77 1 2.77 11 2.77 8 2.77 15 2.77 23 2.78 21 2.78
19 2.78
3 0.413 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.78 26 2.78
19 2.78
4 0.163 0.914 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78
26 2.78
5 0.913 0.414 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.913 0.164 0.001- 9 2.77 13 2.77 5 2.77 8 2.77 4 2.77 7 2.77 29 2.78 32 2.78
24 2.78
7 0.663 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.78 29 2.78
25 2.78
8 0.163 0.164 0.001- 4 2.77 5 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.913 0.914 0.001- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.913 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.663 0.914 0.001- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 21 2.78 30 2.78
17 2.78
12 0.163 0.664 0.001- 16 2.77 10 2.77 3 2.77 9 2.77 14 2.77 4 2.77 28 2.78 26 2.78
27 2.78
13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 21 2.78 31 2.78
22 2.78
16 0.163 0.414 0.001- 12 2.77 15 2.77 5 2.77 8 2.77 14 2.77 10 2.77 22 2.78 20 2.78
27 2.78
17 0.746 0.747 0.079- 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 1 2.78 10 2.78 11 2.78
18 0.746 0.497 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.496 0.747 0.079- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 18 2.77 25 2.77
26 2.77 3 2.78 1 2.78 2 2.78
20 0.996 0.497 0.079- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 34 2.77
35 2.78 16 2.78 10 2.78 5 2.78
21 0.496 0.997 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.246 0.247 0.079- 39 2.77 27 2.77 24 2.77 20 2.77 31 2.77 33 2.77 35 2.77 23 2.77
21 2.77 16 2.78 15 2.78 8 2.78
23 0.246 0.997 0.079- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77
22 2.77 2 2.78 8 2.78 4 2.78
24 0.996 0.247 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
35 2.78 5 2.78 8 2.78 6 2.78
25 0.496 0.497 0.079- 41 2.76 42 2.76 43 2.77 26 2.77 19 2.77 31 2.77 27 2.77 29 2.77
18 2.77 14 2.78 3 2.78 7 2.78
26 0.246 0.747 0.079- 45 2.76 47 2.76 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77
43 2.77 12 2.78 3 2.78 4 2.78
27 0.246 0.497 0.079- 43 2.77 20 2.77 28 2.77 22 2.77 31 2.77 34 2.77 26 2.77 25 2.77
33 2.77 16 2.78 12 2.78 14 2.78
28 0.996 0.747 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
12 2.78 10 2.78 34 2.78 9 2.78
29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.77
24 2.77 13 2.78 6 2.78 7 2.78
30 0.746 0.997 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 17 2.77 21 2.77 31 2.77
28 2.77 9 2.78 11 2.78 13 2.78
31 0.496 0.247 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.77
33 2.77 15 2.78 14 2.78 13 2.78
32 0.996 0.997 0.079- 46 2.76 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 29 2.77 28 2.77
24 2.77 9 2.78 4 2.78 6 2.78
33 0.329 0.330 0.157- 35 2.76 34 2.76 22 2.77 43 2.77 31 2.77 39 2.77 27 2.77 37 2.78
42 2.78 49 2.79 50 2.80 51 2.81
34 0.080 0.580 0.157- 35 2.76 33 2.76 43 2.77 47 2.77 27 2.77 20 2.77 40 2.78 36 2.78
28 2.78 55 2.79 53 2.80 51 2.82
35 0.080 0.330 0.157- 33 2.76 34 2.76 22 2.77 36 2.77 39 2.77 20 2.78 24 2.78 44 2.78
46 2.78 58 2.80 51 2.80 57 2.80
36 0.830 0.580 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 44 2.77 38 2.77 35 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.580 0.080 0.157- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.580 0.830 0.157- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.330 0.080 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.80 57 2.80 61 2.81
40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.76 47 2.77 37 2.77 48 2.77 38 2.77 36 2.78
34 2.78 55 2.80 54 2.80 56 2.81
41 0.580 0.580 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 36 2.77 43 2.77 44 2.77 38 2.77
45 2.77 64 2.80 62 2.80 60 2.81
42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.76 48 2.77 41 2.77 37 2.77 44 2.77 43 2.78
33 2.78 49 2.79 60 2.82 52 2.82
43 0.329 0.580 0.157- 27 2.77 34 2.77 25 2.77 45 2.77 47 2.77 41 2.77 33 2.77 26 2.77
42 2.78 53 2.80 49 2.80 62 2.81
44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.329 0.830 0.157- 26 2.76 19 2.76 23 2.77 43 2.77 39 2.77 47 2.77 38 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.82
46 0.079 0.080 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.079 0.830 0.157- 28 2.76 26 2.76 32 2.77 40 2.77 43 2.77 34 2.77 45 2.77 48 2.77
46 2.77 53 2.80 54 2.80 63 2.80
48 0.830 0.080 0.157- 32 2.76 30 2.76 29 2.77 44 2.77 46 2.77 42 2.77 37 2.77 40 2.77
47 2.77 54 2.80 59 2.80 52 2.81
49 0.416 0.411 0.236- 60 2.76 52 2.76 62 2.78 42 2.79 50 2.79 33 2.79 43 2.80 51 2.80
53 2.81
50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.79 49 2.79 37 2.79 39 2.80
33 2.80
51 0.163 0.412 0.237- 57 2.78 58 2.78 50 2.79 55 2.79 35 2.80 49 2.80 53 2.80 33 2.81
34 2.82
52 0.664 0.162 0.237- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.81 37 2.81
42 2.82
53 0.163 0.664 0.236- 68 2.75 63 2.76 54 2.77 62 2.78 47 2.80 55 2.80 34 2.80 43 2.80
51 2.80 49 2.81
54 0.912 0.913 0.236- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.78 63 2.78 48 2.80 40 2.80
47 2.80
55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.78 58 2.78 36 2.79 34 2.79 51 2.79 53 2.80
40 2.80
56 0.663 0.912 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 64 2.77 52 2.77 38 2.80 40 2.81
37 2.81
57 0.164 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.78 50 2.78 58 2.79 46 2.80 39 2.80
35 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 44 2.79 35 2.80
36 2.81
59 0.913 0.162 0.236- 58 2.77 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 41 2.81
42 2.82
61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.663 0.237- 66 2.54 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80
43 2.81 45 2.82
63 0.164 0.913 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.663 0.662 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.541 0.349 0.322- 69 1.52 66 1.96
66 0.427 0.551 0.314- 69 0.95 65 1.96 67 2.42 62 2.54
67 0.256 0.479 0.324- 70 1.01 68 1.53 66 2.42
68 0.109 0.605 0.323- 70 1.03 67 1.53 53 2.75
69 0.420 0.490 0.336- 66 0.95 65 1.52
70 0.160 0.501 0.314- 67 1.01 68 1.03
71 0.600 0.408 0.384-
72 0.286 0.556 0.397-
73 0.453 0.443 0.394-
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)
0.662546450 0.663914110 0.001096610
0.412551720 0.913890220 0.001082850
0.412567850 0.663900400 0.001104820
0.162558100 0.913926690 0.001071260
0.912555660 0.413872940 0.001097010
0.912552080 0.163895800 0.001079520
0.662565980 0.413895390 0.001079040
0.162538990 0.163889850 0.001089690
0.912542040 0.913930680 0.001096380
0.912536250 0.663917470 0.001095150
0.662550060 0.913895810 0.001089060
0.162550690 0.663905030 0.001099650
0.662585510 0.163876190 0.001085350
0.412579160 0.413892100 0.001101030
0.412573650 0.163887860 0.001099790
0.162558570 0.413893630 0.001089120
0.745914510 0.747171730 0.079316580
0.745914340 0.497216960 0.079305330
0.495910290 0.747209090 0.079342230
0.996015960 0.497210140 0.079373890
0.495880850 0.997191490 0.079315010
0.245866520 0.247313460 0.079357940
0.245936740 0.997212970 0.079294600
0.995991440 0.247317120 0.079367850
0.495841120 0.497244170 0.079327510
0.245895980 0.747184740 0.079334240
0.245830070 0.497204370 0.079387270
0.995984800 0.747060870 0.079344490
0.745910720 0.247202530 0.079309100
0.745905550 0.997207770 0.079319710
0.495762110 0.247273410 0.079345430
0.995941830 0.997134160 0.079323240
0.329119520 0.330193600 0.157336160
0.079918680 0.579705410 0.157444390
0.080073690 0.330325120 0.157438830
0.829505110 0.579763940 0.156863530
0.579786790 0.080086920 0.156822260
0.579658950 0.829833520 0.156892970
0.329600010 0.079713430 0.156856260
0.829599000 0.830042670 0.156769750
0.579658510 0.579604660 0.156956850
0.579852250 0.329801030 0.156741990
0.329445790 0.580098480 0.157187110
0.829766140 0.329679980 0.156830980
0.329464590 0.829922180 0.156885930
0.079275610 0.080045020 0.156749340
0.079457360 0.829842170 0.156959860
0.829553050 0.080095610 0.156950850
0.415819320 0.411430460 0.235803780
0.414549550 0.160621910 0.235939270
0.163032330 0.411566450 0.237127900
0.663745330 0.162116520 0.236539400
0.162844360 0.664480250 0.236146900
0.912494050 0.913272600 0.236074170
0.911091830 0.663658030 0.235782720
0.663182900 0.912403780 0.236155320
0.163505840 0.160977110 0.235992530
0.912095720 0.412409840 0.236074830
0.913395930 0.162363290 0.236249730
0.663985800 0.412291190 0.236502370
0.413621350 0.911959830 0.236193140
0.414295320 0.662757870 0.236541620
0.163563400 0.912815660 0.236104190
0.663101940 0.662497450 0.236280640
0.541316830 0.348542810 0.322328600
0.427480820 0.550715110 0.314016880
0.255844430 0.479434170 0.324498550
0.108678000 0.604757260 0.323098600
0.419716430 0.490303480 0.335552820
0.160119720 0.501410280 0.313704890
0.600266970 0.407971130 0.383848870
0.286162840 0.555859400 0.396984570
0.453102540 0.443210620 0.393731310
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)
0.66254645 0.66391411 0.00109661
0.41255172 0.91389022 0.00108285
0.41256785 0.66390040 0.00110482
0.16255810 0.91392669 0.00107126
0.91255566 0.41387294 0.00109701
0.91255208 0.16389580 0.00107952
0.66256598 0.41389539 0.00107904
0.16253899 0.16388985 0.00108969
0.91254204 0.91393068 0.00109638
0.91253625 0.66391747 0.00109515
0.66255006 0.91389581 0.00108906
0.16255069 0.66390503 0.00109965
0.66258551 0.16387619 0.00108535
0.41257916 0.41389210 0.00110103
0.41257365 0.16388786 0.00109979
0.16255857 0.41389363 0.00108912
0.74591451 0.74717173 0.07931658
0.74591434 0.49721696 0.07930533
0.49591029 0.74720909 0.07934223
0.99601596 0.49721014 0.07937389
0.49588085 0.99719149 0.07931501
0.24586652 0.24731346 0.07935794
0.24593674 0.99721297 0.07929460
0.99599144 0.24731712 0.07936785
0.49584112 0.49724417 0.07932751
0.24589598 0.74718474 0.07933424
0.24583007 0.49720437 0.07938727
0.99598480 0.74706087 0.07934449
0.74591072 0.24720253 0.07930910
0.74590555 0.99720777 0.07931971
0.49576211 0.24727341 0.07934543
0.99594183 0.99713416 0.07932324
0.32911952 0.33019360 0.15733616
0.07991868 0.57970541 0.15744439
0.08007369 0.33032512 0.15743883
0.82950511 0.57976394 0.15686353
0.57978679 0.08008692 0.15682226
0.57965895 0.82983352 0.15689297
0.32960001 0.07971343 0.15685626
0.82959900 0.83004267 0.15676975
0.57965851 0.57960466 0.15695685
0.57985225 0.32980103 0.15674199
0.32944579 0.58009848 0.15718711
0.82976614 0.32967998 0.15683098
0.32946459 0.82992218 0.15688593
0.07927561 0.08004502 0.15674934
0.07945736 0.82984217 0.15695986
0.82955305 0.08009561 0.15695085
0.41581932 0.41143046 0.23580378
0.41454955 0.16062191 0.23593927
0.16303233 0.41156645 0.23712790
0.66374533 0.16211652 0.23653940
0.16284436 0.66448025 0.23614690
0.91249405 0.91327260 0.23607417
0.91109183 0.66365803 0.23578272
0.66318290 0.91240378 0.23615532
0.16350584 0.16097711 0.23599253
0.91209572 0.41240984 0.23607483
0.91339593 0.16236329 0.23624973
0.66398580 0.41229119 0.23650237
0.41362135 0.91195983 0.23619314
0.41429532 0.66275787 0.23654162
0.16356340 0.91281566 0.23610419
0.66310194 0.66249745 0.23628064
0.54131683 0.34854281 0.32232860
0.42748082 0.55071511 0.31401688
0.25584443 0.47943417 0.32449855
0.10867800 0.60475726 0.32309860
0.41971643 0.49030348 0.33555282
0.16011972 0.50141028 0.31370489
0.60026697 0.40797113 0.38384887
0.28616284 0.55585940 0.39698457
0.45310254 0.44321062 0.39373131
position of ions in cartesian coordinates (Angst):
11.02596002 6.37459560 0.03185916
9.64002355 8.77475036 0.03145940
8.25439646 6.37446396 0.03209769
6.86857163 8.77510053 0.03112269
12.41169638 3.97381616 0.03187079
11.02592106 1.57365152 0.03136266
9.64021043 3.97403172 0.03134871
2.71056850 1.57359439 0.03165812
15.18359015 8.77513884 0.03185248
13.79759038 6.37462786 0.03181675
12.41176095 8.77480403 0.03163982
5.48250706 6.37450842 0.03194748
8.25445817 1.57346323 0.03153203
6.86861350 3.97400013 0.03198758
5.48266656 1.57357528 0.03195155
4.09666888 3.97401482 0.03164156
12.41178771 7.17399668 2.30433792
11.02617421 4.77404682 2.30401108
9.64022321 7.17435540 2.30508311
13.79898787 4.77398134 2.30600291
11.02566159 9.57457055 2.30429230
4.09686699 2.37458923 2.30553952
8.25467549 9.57477679 2.30369934
12.41344671 2.37462437 2.30582743
8.25378844 4.77430808 2.30465546
6.86820475 7.17412160 2.30485098
5.48172049 4.77392594 2.30639163
15.18367728 7.17293226 2.30514877
9.64019173 2.37352413 2.30412060
13.79775050 9.57472686 2.30442885
6.86721221 2.37420469 2.30517608
16.56946950 9.57402009 2.30453141
5.47932648 3.17036592 4.57099486
4.09961796 5.56606269 4.57413920
2.71890952 3.17162872 4.57397767
12.41053166 5.56662467 4.55726382
6.87199553 0.76895749 4.55606482
11.02676051 7.96767688 4.55811912
4.09612948 0.76537141 4.55705260
13.79898008 7.96968504 4.55453928
9.63962461 5.56509533 4.55997499
8.25699881 3.16659665 4.55373278
6.86827885 5.56983676 4.56666459
11.02709790 3.16543438 4.55631816
8.25337232 7.96852815 4.55791459
1.32264622 0.76855519 4.55394632
5.48112382 7.96775993 4.56006243
9.64117706 0.76904093 4.55980067
6.89089085 3.95036460 6.85066844
5.48646853 1.54221714 6.85460475
4.08902081 3.95167032 6.88913732
8.25756234 1.55656769 6.87203997
5.48895165 6.38003141 6.86063690
15.17941005 8.76882026 6.85852392
13.78013805 6.37213684 6.85005659
12.41050619 8.76047825 6.86088152
2.70514124 1.54562761 6.85615208
12.39848645 3.95976816 6.85854309
11.02678135 1.55893706 6.86362436
9.64705903 3.95862893 6.87096416
9.64118141 8.75621565 6.86198028
8.26721519 6.36349392 6.87210447
6.87355835 8.76443293 6.85939607
11.02426550 6.36099349 6.86452237
7.93365459 3.34654653 9.36442311
7.79229813 5.28771126 9.12294760
5.49424048 4.60330471 9.42746539
4.55734330 5.80659894 9.38679347
7.37132631 4.70766679 9.74861859
4.55477372 4.81430913 9.11388354
8.91666674 3.91714972 11.15173531
6.25403703 5.33710435 11.53335907
7.48041786 4.25550297 11.43884402
--------------------------------------------------------------------------------------------------------
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 4657 (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 : 8984
total energy-change (2. order) : 0.4225161E+04 (-0.2537750E+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 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14414.903168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530477
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403900.65101798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60891925
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00450466
eigenvalues EBANDS = 2483.61249349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.16135003 eV
energy without entropy = 4225.16585470 energy(sigma->0) = 4225.16285159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4324238E+04 (-0.3920656E+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 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14414.903168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530477
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403900.65101798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60891925
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00619497
eigenvalues EBANDS = -1840.63613933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.07658315 eV
energy without entropy = -99.08277811 energy(sigma->0) = -99.07864814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3244405E+03 (-0.3024193E+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 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14414.903168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530477
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403900.65101798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60891925
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01768626
eigenvalues EBANDS = -2165.08815436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.51710689 eV
energy without entropy = -423.53479315 energy(sigma->0) = -423.52300231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8805475E+01 (-0.8689094E+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 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14414.903168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530477
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403900.65101798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60891925
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01890266
eigenvalues EBANDS = -2173.89484532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.32258145 eV
energy without entropy = -432.34148411 energy(sigma->0) = -432.32888234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.3000036E+00 (-0.2992472E+00)
number of electron 674.0000013 magnetization 69.9176977
augmentation part 187.9828787 magnetization 53.0227814
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14414.903168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98630E+01 rms(broyden)= 0.98626E+01
rms(prec ) = 0.99510E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530477
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403900.65101798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60891925
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01878006
eigenvalues EBANDS = -2174.19472632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.62258505 eV
energy without entropy = -432.64136511 energy(sigma->0) = -432.62884507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9668
total energy-change (2. order) : 0.2205345E+02 (-0.1028505E+02)
number of electron 674.0000014 magnetization 68.2485565
augmentation part 200.9351491 magnetization 53.6751013
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.638707 electrons x Angstroem
Tr[quadrupol] -14398.584574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.078560 eV
added-field ion interaction 23.759336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87232E+01 rms(broyden)= 0.87219E+01
rms(prec ) = 0.10092E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
0.6645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.33304706
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -402955.89305442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70885439
PAW double counting = 51913.82996433 -50206.41142405
entropy T*S EENTRO = -0.01426958
eigenvalues EBANDS = -3034.21048261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.56913342 eV
energy without entropy = -410.55486384 energy(sigma->0) = -410.56437689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11508
total energy-change (2. order) :-0.4838950E+03 (-0.4485044E+02)
number of electron 674.0000013 magnetization 66.9880909
augmentation part 181.2390057 magnetization 50.9721308
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -7.641745 electrons x Angstroem
Tr[quadrupol] -14409.216270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.708374 eV
added-field ion interaction -315.996407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16406E+02 rms(broyden)= 0.16406E+02
rms(prec ) = 0.22454E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4261
0.7703 0.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1035.94748938
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403775.31833289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.03122109
PAW double counting = 54144.03532579 -52453.37173167
entropy T*S EENTRO = -0.01686097
eigenvalues EBANDS = -2333.85942770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -894.46408551 eV
energy without entropy = -894.44722455 energy(sigma->0) = -894.45846519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9996
total energy-change (2. order) : 0.4086749E+03 (-0.8462727E+01)
number of electron 674.0000013 magnetization 63.3521340
augmentation part 193.3499716 magnetization 51.2050557
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.128274 electrons x Angstroem
Tr[quadrupol] -14420.221251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037241 eV
added-field ion interaction -36.556635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93765E+01 rms(broyden)= 0.93763E+01
rms(prec ) = 0.10607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5277
1.1778 0.2599 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.05839469
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403806.00250081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.94820059
PAW double counting = 55695.15061839 -54024.22160978
entropy T*S EENTRO = -0.00331160
eigenvalues EBANDS = -2154.80724667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -485.78922373 eV
energy without entropy = -485.78591213 energy(sigma->0) = -485.78811986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10324
total energy-change (2. order) :-0.6245858E+02 (-0.7776565E+01)
number of electron 674.0000014 magnetization 59.7251896
augmentation part 196.2187039 magnetization 45.1691955
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -3.668297 electrons x Angstroem
Tr[quadrupol] -14402.454558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.393665 eV
added-field ion interaction -129.799438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10444E+02 rms(broyden)= 0.10444E+02
rms(prec ) = 0.14630E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
1.9260 0.5489 0.2787 0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.45916821
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403220.77918534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94071032
PAW double counting = 59480.63176466 -57847.28167368
entropy T*S EENTRO = -0.00357074
eigenvalues EBANDS = -2679.30324503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -548.24780013 eV
energy without entropy = -548.24422939 energy(sigma->0) = -548.24660988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10497
total energy-change (2. order) : 0.1519079E+03 (-0.4732833E+01)
number of electron 674.0000014 magnetization 58.1557471
augmentation part 197.6217685 magnetization 43.5633272
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -4.259960 electrons x Angstroem
Tr[quadrupol] -14446.509745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.530895 eV
added-field ion interaction -176.155056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52347E+01 rms(broyden)= 0.52346E+01
rms(prec ) = 0.73153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6760
1.8073 0.6090 0.6090 0.2482 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1176.96631977
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -404159.86794947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.11091497
PAW double counting = 62506.48927371 -60886.90654951
entropy T*S EENTRO = -0.00246418
eigenvalues EBANDS = -1535.21769730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.33992054 eV
energy without entropy = -396.33745637 energy(sigma->0) = -396.33909915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) : 0.2666925E+02 (-0.2222325E+01)
number of electron 674.0000014 magnetization 57.1012478
augmentation part 199.4061995 magnetization 38.6662973
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -3.515168 electrons x Angstroem
Tr[quadrupol] -14449.936852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.361485 eV
added-field ion interaction -103.405310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31807E+01 rms(broyden)= 0.31803E+01
rms(prec ) = 0.36522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6548
1.7669 0.7393 0.7393 0.1062 0.2371 0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1249.88547574
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -404107.28606523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.21606285
PAW double counting = 62310.18519848 -60685.63631276
entropy T*S EENTRO = -0.00606137
eigenvalues EBANDS = -1639.11720401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.67067483 eV
energy without entropy = -369.66461346 energy(sigma->0) = -369.66865438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) : 0.4645332E+01 (-0.1160906E+01)
number of electron 674.0000014 magnetization 56.1049492
augmentation part 201.1823261 magnetization 39.7256812
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.487919 electrons x Angstroem
Tr[quadrupol] -14439.194357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.064767 eV
added-field ion interaction -61.527433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26145E+01 rms(broyden)= 0.26139E+01
rms(prec ) = 0.30982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6238
1.9605 0.6577 0.6577 0.1062 0.3773 0.2750 0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.06007095
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403829.98985604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.87121605
PAW double counting = 62085.72861605 -60463.38288863
entropy T*S EENTRO = 0.01329597
eigenvalues EBANDS = -1947.41402899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.02534318 eV
energy without entropy = -365.03863915 energy(sigma->0) = -365.02977517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10351
total energy-change (2. order) : 0.6331032E+00 (-0.4711389E+00)
number of electron 674.0000014 magnetization 55.1791294
augmentation part 201.1644381 magnetization 38.9720238
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.905605 electrons x Angstroem
Tr[quadrupol] -14433.004210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023993 eV
added-field ion interaction -67.169725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17935E+01 rms(broyden)= 0.17933E+01
rms(prec ) = 0.20310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6156
1.9824 0.6393 0.6393 0.5012 0.5012 0.1062 0.3058 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.45855357
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403746.37800532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22289846
PAW double counting = 62377.67701436 -60759.06844124
entropy T*S EENTRO = -0.01831897
eigenvalues EBANDS = -2018.37417228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.39223997 eV
energy without entropy = -364.37392100 energy(sigma->0) = -364.38613365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) :-0.1181802E+01 (-0.1844221E+00)
number of electron 674.0000014 magnetization 54.5897713
augmentation part 200.9654524 magnetization 38.5791018
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.715807 electrons x Angstroem
Tr[quadrupol] -14430.680028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014990 eV
added-field ion interaction -42.413737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15532E+01 rms(broyden)= 0.15532E+01
rms(prec ) = 0.16831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5975
1.9645 0.6764 0.6764 0.5547 0.5547 0.1062 0.3138 0.2655 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.22354422
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403690.84233749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51580957
PAW double counting = 62296.57759322 -60677.78883506
entropy T*S EENTRO = -0.01111046
eigenvalues EBANDS = -2098.33693774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.57404228 eV
energy without entropy = -365.56293182 energy(sigma->0) = -365.57033880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10227
total energy-change (2. order) :-0.1278270E+01 (-0.7973948E-01)
number of electron 674.0000014 magnetization 51.4872378
augmentation part 200.8570725 magnetization 35.2366189
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.613572 electrons x Angstroem
Tr[quadrupol] -14429.304088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011014 eV
added-field ion interaction -30.864002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13741E+01 rms(broyden)= 0.13740E+01
rms(prec ) = 0.15093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
1.9407 1.0309 1.0309 0.6358 0.6358 0.5152 0.1062 0.3257 0.2548 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.77725557
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403662.64405241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.36539947
PAW double counting = 62154.78580184 -60535.14994348
entropy T*S EENTRO = -0.00602906
eigenvalues EBANDS = -2139.06897537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.85231198 eV
energy without entropy = -366.84628292 energy(sigma->0) = -366.85030229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12254
total energy-change (2. order) :-0.9425200E+01 (-0.3263344E+00)
number of electron 674.0000014 magnetization 47.7977595
augmentation part 200.5171931 magnetization 32.0394473
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.082514 electrons x Angstroem
Tr[quadrupol] -14420.245000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction 5.873939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10676E+01 rms(broyden)= 0.10676E+01
rms(prec ) = 0.11298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7031
1.9091 1.2522 1.2522 0.6712 0.6712 0.7327 0.1062 0.3837 0.2970 0.2557
0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.52601081
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403499.88454774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.68607338
PAW double counting = 61836.16383989 -60216.57959359
entropy T*S EENTRO = -0.00471571
eigenvalues EBANDS = -2340.27281055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.27751205 eV
energy without entropy = -376.27279634 energy(sigma->0) = -376.27594014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12442
total energy-change (2. order) :-0.7221925E+01 (-0.3545457E+00)
number of electron 674.0000014 magnetization 47.3897206
augmentation part 200.7495829 magnetization 32.5947570
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.813124 electrons x Angstroem
Tr[quadrupol] -14411.036830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019342 eV
added-field ion interaction 62.736337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15320E+01 rms(broyden)= 0.15311E+01
rms(prec ) = 0.16744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6613
1.8270 1.2738 1.2738 0.7937 0.6843 0.6843 0.1062 0.3739 0.3113 0.2537
0.2014 0.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.36926523
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403308.93351623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.31720513
PAW double counting = 61635.15469617 -60016.68689434
entropy T*S EENTRO = -0.01531150
eigenvalues EBANDS = -2589.79311280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49943689 eV
energy without entropy = -383.48412539 energy(sigma->0) = -383.49433306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10071
total energy-change (2. order) : 0.1111402E+01 (-0.2828512E-01)
number of electron 674.0000014 magnetization 45.5708752
augmentation part 200.3551894 magnetization 31.0133889
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.732566 electrons x Angstroem
Tr[quadrupol] -14411.629961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015700 eV
added-field ion interaction 58.706570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99910E+00 rms(broyden)= 0.99841E+00
rms(prec ) = 0.11230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6631
1.7932 1.3254 1.3254 0.8756 0.7585 0.7585 0.4078 0.1062 0.3456 0.2735
0.2549 0.2115 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.34314107
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403323.61110255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.04359591
PAW double counting = 61594.22378958 -59975.22785568
entropy T*S EENTRO = -0.01350348
eigenvalues EBANDS = -2571.23433073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.38803441 eV
energy without entropy = -382.37453093 energy(sigma->0) = -382.38353325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11234
total energy-change (2. order) :-0.4045792E+01 (-0.6571871E-01)
number of electron 674.0000014 magnetization 44.9510197
augmentation part 200.8437720 magnetization 31.0923567
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.006801 electrons x Angstroem
Tr[quadrupol] -14408.352900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029654 eV
added-field ion interaction 74.675521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15121E+01 rms(broyden)= 0.15113E+01
rms(prec ) = 0.16798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6528
1.7959 1.4030 1.4030 0.8822 0.7763 0.7763 0.3945 0.3945 0.1062 0.3342
0.2549 0.2681 0.1995 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.29813811
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403258.47901245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.73326960
PAW double counting = 61508.85070985 -59889.52147180
entropy T*S EENTRO = -0.01805222
eigenvalues EBANDS = -2654.38563919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.43382663 eV
energy without entropy = -386.41577441 energy(sigma->0) = -386.42780922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) : 0.6166194E+00 (-0.1637871E-01)
number of electron 674.0000014 magnetization 42.8051850
augmentation part 200.6601451 magnetization 29.3575184
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.955911 electrons x Angstroem
Tr[quadrupol] -14408.646173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026732 eV
added-field ion interaction 68.048869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12522E+01 rms(broyden)= 0.12522E+01
rms(prec ) = 0.13993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6611
1.5034 1.3632 1.2529 1.2529 0.9013 0.9013 0.5490 0.5490 0.1062 0.3687
0.3097 0.2518 0.2491 0.2029 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.67440781
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403274.48554937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09973638
PAW double counting = 61480.49311751 -59860.69757684
entropy T*S EENTRO = -0.01854794
eigenvalues EBANDS = -2631.97102622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.81720720 eV
energy without entropy = -385.79865926 energy(sigma->0) = -385.81102455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11892
total energy-change (2. order) :-0.2575860E+01 (-0.5567526E-01)
number of electron 674.0000014 magnetization 41.2471576
augmentation part 200.3743802 magnetization 28.7858747
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.989351 electrons x Angstroem
Tr[quadrupol] -14408.311475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028635 eV
added-field ion interaction 70.429403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95116E+00 rms(broyden)= 0.95053E+00
rms(prec ) = 0.10836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
1.4817 1.3706 1.2556 1.2556 1.0242 1.0242 0.6200 0.6200 0.3963 0.1062
0.3227 0.2571 0.2571 0.2044 0.1692 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.05303895
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403276.70951694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.12863069
PAW double counting = 61400.77661537 -59780.29731900
entropy T*S EENTRO = -0.00642585
eigenvalues EBANDS = -2633.42632193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.39306723 eV
energy without entropy = -388.38664139 energy(sigma->0) = -388.39092528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11348
total energy-change (2. order) :-0.1849795E+01 (-0.2989048E-01)
number of electron 674.0000014 magnetization 37.0429830
augmentation part 200.3476420 magnetization 24.9861854
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.970066 electrons x Angstroem
Tr[quadrupol] -14408.770921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027530 eV
added-field ion interaction 66.162246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72143E+00 rms(broyden)= 0.72133E+00
rms(prec ) = 0.79755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7608
2.6212 1.9614 1.3583 1.3583 0.9485 0.7490 0.7490 0.7023 0.4797 0.4797
0.1062 0.3171 0.2748 0.2546 0.2137 0.1987 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.78698682
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403293.09146344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.39499061
PAW double counting = 61355.47920918 -59734.34747165
entropy T*S EENTRO = -0.00329852
eigenvalues EBANDS = -2613.55004700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.24286253 eV
energy without entropy = -390.23956402 energy(sigma->0) = -390.24176303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13378
total energy-change (2. order) :-0.4176224E+01 (-0.1214161E+00)
number of electron 674.0000014 magnetization 34.5007345
augmentation part 200.3311085 magnetization 23.6671145
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.017024 electrons x Angstroem
Tr[quadrupol] -14408.426945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030259 eV
added-field ion interaction 63.296126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65968E+00 rms(broyden)= 0.65960E+00
rms(prec ) = 0.69969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
3.5092 1.9912 1.4413 1.4413 0.7987 0.7987 0.7260 0.7260 0.5676 0.5676
0.1062 0.3580 0.3167 0.2679 0.2541 0.2111 0.1967 0.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.91813718
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403297.60191466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.28096416
PAW double counting = 61270.76209704 -59648.95145171
entropy T*S EENTRO = -0.00539369
eigenvalues EBANDS = -2607.90975640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.41908662 eV
energy without entropy = -394.41369293 energy(sigma->0) = -394.41728872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12396
total energy-change (2. order) :-0.2611168E+01 (-0.5537634E-01)
number of electron 674.0000014 magnetization 31.7810900
augmentation part 200.2718077 magnetization 21.6735556
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.014884 electrons x Angstroem
Tr[quadrupol] -14408.092057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030132 eV
added-field ion interaction 57.106917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64090E+00 rms(broyden)= 0.64089E+00
rms(prec ) = 0.68392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
3.9828 2.0220 1.5234 1.5234 0.8804 0.8804 0.7235 0.7235 0.5703 0.5703
0.1062 0.3637 0.3637 0.2852 0.2538 0.2663 0.2097 0.1961 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.72905589
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403298.14952854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.33849616
PAW double counting = 61237.45247604 -59615.41931664
entropy T*S EENTRO = -0.01110972
eigenvalues EBANDS = -2602.05855975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.03025508 eV
energy without entropy = -397.01914537 energy(sigma->0) = -397.02655184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12379
total energy-change (2. order) :-0.2981120E+01 (-0.5908630E-01)
number of electron 674.0000014 magnetization 28.3545689
augmentation part 200.2128792 magnetization 19.1911093
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.933786 electrons x Angstroem
Tr[quadrupol] -14408.447580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025509 eV
added-field ion interaction 49.757512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61941E+00 rms(broyden)= 0.61941E+00
rms(prec ) = 0.66165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
4.4735 2.0322 1.5996 1.5996 0.9783 0.9783 0.7211 0.7211 0.5726 0.5726
0.4373 0.4373 0.1062 0.3042 0.2712 0.2538 0.1618 0.2092 0.2092 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.38427379
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403303.66085165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.94640902
PAW double counting = 61230.58530677 -59608.46484267
entropy T*S EENTRO = -0.02002105
eigenvalues EBANDS = -2589.86988123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.01137555 eV
energy without entropy = -399.99135450 energy(sigma->0) = -400.00470186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12749
total energy-change (2. order) :-0.3226727E+01 (-0.7153289E-01)
number of electron 674.0000014 magnetization 24.2650691
augmentation part 200.1347606 magnetization 16.2881894
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.789466 electrons x Angstroem
Tr[quadrupol] -14409.069308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018233 eV
added-field ion interaction 37.356400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55888E+00 rms(broyden)= 0.55883E+00
rms(prec ) = 0.58107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
5.0536 2.0371 1.6593 1.6593 1.0746 1.0746 0.7398 0.7398 0.5994 0.5994
0.4966 0.4966 0.1062 0.3002 0.3002 0.2642 0.2542 0.2125 0.1619 0.1974
0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.99043753
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403312.92366564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.18707578
PAW double counting = 61227.32465274 -59605.13450366
entropy T*S EENTRO = -0.02800386
eigenvalues EBANDS = -2568.74232733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23810299 eV
energy without entropy = -403.21009913 energy(sigma->0) = -403.22876837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12929
total energy-change (2. order) :-0.2913310E+01 (-0.8114997E-01)
number of electron 674.0000014 magnetization 24.3154157
augmentation part 200.0188114 magnetization 17.9721656
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.623324 electrons x Angstroem
Tr[quadrupol] -14409.580331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011366 eV
added-field ion interaction 25.775300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62106E+00 rms(broyden)= 0.62093E+00
rms(prec ) = 0.63743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8386
5.0756 2.0181 1.6602 1.6602 1.0747 1.0747 0.7425 0.7425 0.6050 0.6050
0.5327 0.4571 0.1062 0.3049 0.3049 0.2647 0.2545 0.2113 0.1619 0.1969
0.1859 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.41620478
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403318.46937734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75296767
PAW double counting = 61191.30131234 -59568.84561769
entropy T*S EENTRO = -0.03097807
eigenvalues EBANDS = -2552.36415576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.15141261 eV
energy without entropy = -406.12043454 energy(sigma->0) = -406.14108659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10400
total energy-change (2. order) :-0.8002124E-01 (-0.1473282E-02)
number of electron 674.0000014 magnetization 23.7182565
augmentation part 200.0142541 magnetization 17.3478114
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.620753 electrons x Angstroem
Tr[quadrupol] -14409.484481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011273 eV
added-field ion interaction 23.816901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62304E+00 rms(broyden)= 0.62304E+00
rms(prec ) = 0.64007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8020
5.0878 2.0172 1.6618 1.6618 1.0741 1.0741 0.7425 0.7425 0.6055 0.6055
0.5291 0.4580 0.1062 0.3051 0.3051 0.2647 0.2545 0.2112 0.1618 0.1968
0.1861 0.0968 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.45789889
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403318.49501918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66261224
PAW double counting = 61192.94602388 -59570.51836470
entropy T*S EENTRO = -0.03093619
eigenvalues EBANDS = -2550.34188026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.23143385 eV
energy without entropy = -406.20049766 energy(sigma->0) = -406.22112179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10661
total energy-change (2. order) :-0.2773626E+00 (-0.1955059E-02)
number of electron 674.0000014 magnetization 22.1115330
augmentation part 200.0050612 magnetization 16.0400147
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.632130 electrons x Angstroem
Tr[quadrupol] -14410.863629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011690 eV
added-field ion interaction 46.885777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61152E+00 rms(broyden)= 0.61152E+00
rms(prec ) = 0.62420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8170
5.1991 1.9958 1.6869 1.6869 1.0707 1.0707 0.7430 0.7430 0.5098 0.5098
0.6048 0.6048 0.5337 0.4568 0.1062 0.3064 0.3064 0.2646 0.2546 0.1618
0.2118 0.1977 0.1916 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.52635832
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403322.58797263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46536687
PAW double counting = 61189.75310877 -59567.21511425
entropy T*S EENTRO = -0.03067219
eigenvalues EBANDS = -2569.50810276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.50879641 eV
energy without entropy = -406.47812422 energy(sigma->0) = -406.49857235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12223
total energy-change (2. order) :-0.5713132E+00 (-0.8347143E-02)
number of electron 674.0000014 magnetization 23.0862874
augmentation part 199.9699044 magnetization 17.8048165
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.593968 electrons x Angstroem
Tr[quadrupol] -14411.813435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010321 eV
added-field ion interaction 54.688233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65841E+00 rms(broyden)= 0.65841E+00
rms(prec ) = 0.67173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8344
5.1176 2.0063 1.6671 1.6671 1.3138 1.0924 1.0924 0.7460 0.7460 0.6131
0.6131 0.4718 0.4718 0.5321 0.4575 0.1062 0.3113 0.3113 0.2656 0.2554
0.2432 0.1618 0.2110 0.1966 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.33018261
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403328.53061999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94904658
PAW double counting = 61203.16966081 -59580.80461697
entropy T*S EENTRO = -0.02766243
eigenvalues EBANDS = -2571.25433169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.08010962 eV
energy without entropy = -407.05244719 energy(sigma->0) = -407.07088881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10753
total energy-change (2. order) : 0.2927028E+00 (-0.2149659E-02)
number of electron 674.0000014 magnetization 25.7122773
augmentation part 199.9884630 magnetization 19.8768519
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.631831 electrons x Angstroem
Tr[quadrupol] -14412.053504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011679 eV
added-field ion interaction 63.829857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63437E+00 rms(broyden)= 0.63437E+00
rms(prec ) = 0.64499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
5.0960 2.6585 1.9748 1.7227 1.7227 1.1344 1.1344 0.7563 0.7563 0.5935
0.5935 0.5993 0.5993 0.5990 0.4455 0.1062 0.3171 0.3171 0.2665 0.2665
0.2526 0.1618 0.2130 0.2130 0.1969 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.47044898
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403327.95235547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23511335
PAW double counting = 61203.70782612 -59581.28758765
entropy T*S EENTRO = -0.03024960
eigenvalues EBANDS = -2581.01883399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.78740679 eV
energy without entropy = -406.75715719 energy(sigma->0) = -406.77732359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13694
total energy-change (2. order) : 0.4484496E+00 (-0.1058716E-01)
number of electron 674.0000014 magnetization 28.0200527
augmentation part 199.9837683 magnetization 20.4798335
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.614292 electrons x Angstroem
Tr[quadrupol] -14410.762573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011039 eV
added-field ion interaction 41.897078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64267E+00 rms(broyden)= 0.64262E+00
rms(prec ) = 0.65355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
5.0488 3.9680 1.9462 1.8177 1.8177 1.1745 1.1745 0.7726 0.7726 0.6972
0.6972 0.6598 0.5651 0.5651 0.4342 0.1062 0.3128 0.3128 0.2917 0.2917
0.2652 0.2542 0.1618 0.2112 0.1968 0.1872 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.53830938
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403327.98532105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74007923
PAW double counting = 61238.07013968 -59615.82272213
entropy T*S EENTRO = -0.02605557
eigenvalues EBANDS = -2558.94161824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.33895724 eV
energy without entropy = -406.31290167 energy(sigma->0) = -406.33027205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13246
total energy-change (2. order) : 0.7342453E-02 (-0.6770565E-02)
number of electron 674.0000014 magnetization 31.1148977
augmentation part 200.0071873 magnetization 22.3763321
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.589802 electrons x Angstroem
Tr[quadrupol] -14410.126295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010177 eV
added-field ion interaction 29.668323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59134E+00 rms(broyden)= 0.59130E+00
rms(prec ) = 0.60316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9688
5.6469 4.9403 1.9396 1.8577 1.8577 1.2418 1.2418 0.8380 0.8380 0.7072
0.7072 0.6531 0.5502 0.5502 0.4411 0.1062 0.3502 0.3502 0.3083 0.3083
0.2665 0.2547 0.1618 0.2309 0.2109 0.1962 0.1881 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.31041752
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403327.07682373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90768888
PAW double counting = 61289.46639691 -59667.52397034
entropy T*S EENTRO = -0.01477591
eigenvalues EBANDS = -2547.48877958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.33161478 eV
energy without entropy = -406.31683887 energy(sigma->0) = -406.32668948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12892
total energy-change (2. order) : 0.3936683E+00 (-0.6354240E-02)
number of electron 674.0000014 magnetization 29.5354303
augmentation part 200.0040505 magnetization 19.7883823
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.570960 electrons x Angstroem
Tr[quadrupol] -14409.770379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009537 eV
added-field ion interaction 23.609943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61271E+00 rms(broyden)= 0.61269E+00
rms(prec ) = 0.62367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9167
5.2209 4.4851 1.9515 1.8768 1.8768 1.2209 1.2209 0.8334 0.8334 0.6998
0.6998 0.6653 0.5408 0.5408 0.3131 0.4375 0.3748 0.3748 0.1062 0.3073
0.3073 0.2670 0.2545 0.2359 0.1618 0.2112 0.1965 0.1878 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.25267715
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403329.50385003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57550326
PAW double counting = 61335.76441023 -59713.90540910
entropy T*S EENTRO = -0.00953798
eigenvalues EBANDS = -2539.19997144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.93794644 eV
energy without entropy = -405.92840846 energy(sigma->0) = -405.93476711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10748
total energy-change (2. order) :-0.3965514E+00 (-0.1946963E-02)
number of electron 674.0000014 magnetization 24.4167829
augmentation part 199.9937956 magnetization 15.1141430
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.552309 electrons x Angstroem
Tr[quadrupol] -14409.814280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008924 eV
added-field ion interaction 21.190826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58967E+00 rms(broyden)= 0.58967E+00
rms(prec ) = 0.60649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9220
6.5910 1.9823 1.9823 1.9784 1.9175 1.9175 1.2326 1.2326 0.8595 0.8595
0.7000 0.7000 0.6421 0.4873 0.4873 0.4733 0.4733 0.4428 0.1062 0.3213
0.3113 0.2687 0.2546 0.2506 0.2506 0.1618 0.2114 0.1967 0.1877 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.83417315
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403329.24426885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11575410
PAW double counting = 61319.39653315 -59697.48877307
entropy T*S EENTRO = -0.01082615
eigenvalues EBANDS = -2537.02532167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.33449787 eV
energy without entropy = -406.32367173 energy(sigma->0) = -406.33088916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14995
total energy-change (2. order) :-0.1304956E+01 (-0.3598244E-01)
number of electron 674.0000014 magnetization 20.1518893
augmentation part 199.9217760 magnetization 12.7885404
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.484106 electrons x Angstroem
Tr[quadrupol] -14411.844481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006856 eV
added-field ion interaction 35.906649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56479E+00 rms(broyden)= 0.56478E+00
rms(prec ) = 0.58687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9959
8.3184 2.2989 2.2989 1.9876 1.9876 2.0195 1.2872 1.2872 0.8941 0.8941
0.7122 0.7122 0.6115 0.6115 0.5069 0.5069 0.5374 0.4426 0.1062 0.3322
0.3128 0.2841 0.2673 0.2531 0.2531 0.1618 0.2109 0.2109 0.1966 0.1878
0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.55206348
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403341.20961396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86177298
PAW double counting = 61284.06636038 -59661.84206957
entropy T*S EENTRO = -0.02398923
eigenvalues EBANDS = -2540.13220896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.63945342 eV
energy without entropy = -407.61546419 energy(sigma->0) = -407.63145701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15311
total energy-change (2. order) :-0.8925879E+00 (-0.3577057E-01)
number of electron 674.0000014 magnetization 15.0384650
augmentation part 199.8496471 magnetization 9.4584435
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.252818 electrons x Angstroem
Tr[quadrupol] -14412.931186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001870 eV
added-field ion interaction 8.945724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54075E+00 rms(broyden)= 0.54072E+00
rms(prec ) = 0.56967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0703
10.7312 2.3909 2.3909 2.0791 2.0791 2.1107 1.3178 1.3178 0.9031 0.9031
0.7286 0.7286 0.6365 0.6365 0.5436 0.5436 0.5472 0.4309 0.1062 0.3135
0.3135 0.3156 0.3003 0.2670 0.2543 0.2354 0.1618 0.2113 0.1966 0.1879
0.1895 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.59612538
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403363.40659678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12576087
PAW double counting = 61272.05265677 -59649.47841888
entropy T*S EENTRO = -0.02776927
eigenvalues EBANDS = -2491.48203084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.53204128 eV
energy without entropy = -408.50427201 energy(sigma->0) = -408.52278486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15335
total energy-change (2. order) :-0.6545542E+00 (-0.3270805E-01)
number of electron 674.0000014 magnetization 11.0574830
augmentation part 199.8084012 magnetization 7.7714405
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.150134 electrons x Angstroem
Tr[quadrupol] -14415.929469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000659 eV
added-field ion interaction 9.791764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52613E+00 rms(broyden)= 0.52610E+00
rms(prec ) = 0.53817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
12.1570 2.3772 2.3772 2.1483 2.0997 2.0997 1.3215 1.3215 0.9142 0.9142
0.7380 0.7380 0.5643 0.5643 0.5928 0.5928 0.5495 0.4258 0.1062 0.3308
0.3308 0.3202 0.3045 0.2658 0.2557 0.2472 0.2472 0.1618 0.2113 0.1966
0.1874 0.1811 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.44337540
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403390.78646624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51521265
PAW double counting = 61246.74931594 -59623.71480692
entropy T*S EENTRO = -0.01455950
eigenvalues EBANDS = -2465.46689832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.18659553 eV
energy without entropy = -409.17203603 energy(sigma->0) = -409.18174236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14049
total energy-change (2. order) :-0.4719407E+00 (-0.1075877E-01)
number of electron 674.0000014 magnetization 9.1726499
augmentation part 199.8347260 magnetization 7.1726869
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.115910 electrons x Angstroem
Tr[quadrupol] -14417.163817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction 8.597205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48301E+00 rms(broyden)= 0.48300E+00
rms(prec ) = 0.51081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0761
12.5314 2.3834 2.3834 2.1355 2.0999 2.0999 1.3211 1.3211 0.9141 0.9141
0.7347 0.7347 0.5891 0.5891 0.5594 0.5594 0.5440 0.4299 0.1062 0.2835
0.2835 0.3188 0.3078 0.2852 0.2852 0.2663 0.2547 0.1618 0.2286 0.2114
0.1966 0.1885 0.1858 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.24908310
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403395.52683386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00633348
PAW double counting = 61211.91129784 -59588.70899815
entropy T*S EENTRO = 0.00402548
eigenvalues EBANDS = -2459.68167556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.65853619 eV
energy without entropy = -409.66256168 energy(sigma->0) = -409.65987802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11038
total energy-change (2. order) :-0.1614686E+00 (-0.1801186E-02)
number of electron 674.0000014 magnetization 8.5905221
augmentation part 199.8511941 magnetization 7.0019208
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.119457 electrons x Angstroem
Tr[quadrupol] -14417.383598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction 9.573095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43054E+00 rms(broyden)= 0.43054E+00
rms(prec ) = 0.46434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
12.7044 2.4846 2.4846 2.0704 2.0704 2.0715 1.3292 1.3292 0.9104 0.9104
0.7237 0.7237 0.5700 0.5700 0.6056 0.6056 0.5525 0.5525 0.5634 0.4186
0.1062 0.3403 0.3403 0.3156 0.2968 0.2663 0.2558 0.2448 0.2448 0.1618
0.2113 0.1966 0.1876 0.1801 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.22494799
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403392.41734906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81441977
PAW double counting = 61195.78828112 -59572.61056717
entropy T*S EENTRO = 0.01207648
eigenvalues EBANDS = -2463.72004536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82000477 eV
energy without entropy = -409.83208125 energy(sigma->0) = -409.82403026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) :-0.1950597E+00 (-0.9167644E-03)
number of electron 674.0000014 magnetization 6.0769719
augmentation part 199.8753567 magnetization 4.6191788
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.127472 electrons x Angstroem
Tr[quadrupol] -14417.262480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction 10.595724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39557E+00 rms(broyden)= 0.39557E+00
rms(prec ) = 0.42754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
15.1476 2.6714 2.6714 2.1790 2.1790 1.9339 1.3454 1.3454 1.0624 1.0624
0.8941 0.8941 0.7135 0.7135 0.6197 0.6197 0.5718 0.5718 0.5480 0.4500
0.4500 0.1062 0.3852 0.3304 0.3104 0.2817 0.2677 0.2528 0.2522 0.2361
0.1618 0.2114 0.1966 0.1877 0.1825 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.24751976
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403385.99227571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58875730
PAW double counting = 61207.07048238 -59584.13137098
entropy T*S EENTRO = 0.01378794
eigenvalues EBANDS = -2470.90019664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01506448 eV
energy without entropy = -410.02885242 energy(sigma->0) = -410.01966046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13250
total energy-change (2. order) :-0.4406135E+00 (-0.5474633E-02)
number of electron 674.0000014 magnetization 3.7608805
augmentation part 199.9483750 magnetization 2.6511834
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.121246 electrons x Angstroem
Tr[quadrupol] -14417.233224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction 10.078195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26118E+00 rms(broyden)= 0.26117E+00
rms(prec ) = 0.28164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
18.3253 2.6720 2.6720 2.0922 2.0922 1.9134 1.3883 1.3883 1.1856 1.1856
0.9259 0.9259 0.7545 0.7545 0.6451 0.6451 0.5482 0.5482 0.5616 0.5616
0.4317 0.4317 0.1062 0.3403 0.3403 0.3062 0.2824 0.2675 0.1618 0.2542
0.2484 0.2366 0.2114 0.1966 0.1877 0.1825 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.73003543
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403365.78320252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99700302
PAW double counting = 61228.24756811 -59605.90905688
entropy T*S EENTRO = 0.01060340
eigenvalues EBANDS = -2489.83685999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45567797 eV
energy without entropy = -410.46628137 energy(sigma->0) = -410.45921244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12786
total energy-change (2. order) :-0.2452064E+00 (-0.3837509E-02)
number of electron 674.0000014 magnetization 3.3287338
augmentation part 200.0185452 magnetization 2.6254450
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.101690 electrons x Angstroem
Tr[quadrupol] -14417.401106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction 8.149251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22457E+00 rms(broyden)= 0.22457E+00
rms(prec ) = 0.25620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
19.3224 2.7281 2.7281 2.1015 2.1015 1.9098 1.3780 1.3780 1.2483 1.2483
0.9721 0.9721 0.7875 0.7875 0.6502 0.6502 0.5554 0.5554 0.5785 0.5785
0.4952 0.4233 0.1062 0.3782 0.3460 0.3094 0.2973 0.2781 0.2702 0.1618
0.2534 0.2482 0.2360 0.2114 0.1966 0.1877 0.1825 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.80121972
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403351.65977036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60934694
PAW double counting = 61221.99196373 -59599.93363462
entropy T*S EENTRO = 0.00563523
eigenvalues EBANDS = -2501.60387648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.70088437 eV
energy without entropy = -410.70651960 energy(sigma->0) = -410.70276278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11125
total energy-change (2. order) :-0.1306159E+00 (-0.1323604E-02)
number of electron 674.0000014 magnetization 3.3027120
augmentation part 200.0342023 magnetization 2.6771401
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.109749 electrons x Angstroem
Tr[quadrupol] -14417.201346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000352 eV
added-field ion interaction 8.467628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20275E+00 rms(broyden)= 0.20275E+00
rms(prec ) = 0.23265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
19.9899 2.7610 2.7610 2.2174 2.2174 1.9290 1.3144 1.3144 1.3290 1.3290
1.0285 1.0285 0.8144 0.8144 0.6567 0.6567 0.6090 0.6090 0.5654 0.5654
0.5658 0.4137 0.4137 0.1062 0.3366 0.3366 0.3065 0.2827 0.2681 0.2537
0.2494 0.2364 0.1618 0.2114 0.1876 0.1798 0.1825 0.1966 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.11954642
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403342.12642911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38155533
PAW double counting = 61220.24965665 -59598.34308347
entropy T*S EENTRO = 0.00456026
eigenvalues EBANDS = -2511.20553780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83150025 eV
energy without entropy = -410.83606050 energy(sigma->0) = -410.83302033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10828
total energy-change (2. order) :-0.1483214E+00 (-0.1083932E-02)
number of electron 674.0000014 magnetization 3.0915209
augmentation part 200.0437686 magnetization 2.4760347
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.131622 electrons x Angstroem
Tr[quadrupol] -14416.841800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000507 eV
added-field ion interaction 9.762511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17084E+00 rms(broyden)= 0.17084E+00
rms(prec ) = 0.19463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
20.6495 2.6689 2.6689 2.3070 2.3070 1.9614 1.3472 1.3472 1.3133 1.3133
1.1156 1.1156 0.8277 0.8277 0.6644 0.6644 0.6008 0.6008 0.5737 0.5737
0.5874 0.4375 0.4375 0.1062 0.3714 0.3264 0.3264 0.3015 0.2800 0.2685
0.2539 0.2488 0.2362 0.2114 0.1618 0.1966 0.1877 0.1825 0.1798 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.41427549
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403330.27170451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12810765
PAW double counting = 61222.64849311 -59600.91347480
entropy T*S EENTRO = 0.00479883
eigenvalues EBANDS = -2524.07854889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97982168 eV
energy without entropy = -410.98462051 energy(sigma->0) = -410.98142129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10781
total energy-change (2. order) :-0.9795103E-01 (-0.7889307E-03)
number of electron 674.0000014 magnetization 2.5700796
augmentation part 200.0609412 magnetization 2.0072218
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.151673 electrons x Angstroem
Tr[quadrupol] -14416.495285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000673 eV
added-field ion interaction 10.797195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14170E+00 rms(broyden)= 0.14170E+00
rms(prec ) = 0.15849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
21.4432 2.4824 2.4824 2.3931 2.3931 2.0364 1.3365 1.3365 1.2915 1.2915
1.2801 1.2801 0.8476 0.8476 0.6740 0.6740 0.6615 0.6615 0.5582 0.5582
0.5557 0.5557 0.4186 0.4186 0.1062 0.3407 0.3407 0.3058 0.2813 0.2670
0.2654 0.2536 0.2461 0.2359 0.2114 0.1618 0.1966 0.1877 0.1825 0.1798
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.44879330
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403317.47685665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92685058
PAW double counting = 61225.66264358 -59604.10588005
entropy T*S EENTRO = 0.00369033
eigenvalues EBANDS = -2537.62524528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07777271 eV
energy without entropy = -411.08146305 energy(sigma->0) = -411.07900282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.5512684E-01 (-0.4460287E-03)
number of electron 674.0000014 magnetization 1.8362155
augmentation part 200.0777952 magnetization 1.3920998
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.164628 electrons x Angstroem
Tr[quadrupol] -14416.190592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000793 eV
added-field ion interaction 11.228271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11914E+00 rms(broyden)= 0.11914E+00
rms(prec ) = 0.13177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
22.1480 2.6020 2.6020 2.3638 2.3638 2.1410 1.3931 1.3931 1.3570 1.3570
1.2647 1.2647 0.8591 0.8591 0.7308 0.7308 0.6734 0.6734 0.5620 0.5620
0.5654 0.5654 0.4315 0.4315 0.1062 0.3806 0.3478 0.3209 0.3067 0.2825
0.2680 0.2538 0.2486 0.2483 0.2361 0.2114 0.1618 0.1966 0.1877 0.1825
0.1798 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.87974867
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403305.69640512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77923719
PAW double counting = 61222.74423643 -59601.29891699
entropy T*S EENTRO = 0.00249266
eigenvalues EBANDS = -2549.63152386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.13289955 eV
energy without entropy = -411.13539221 energy(sigma->0) = -411.13373044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.5343350E-01 (-0.5104756E-03)
number of electron 674.0000014 magnetization 1.3181924
augmentation part 200.0939398 magnetization 1.0328970
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.188520 electrons x Angstroem
Tr[quadrupol] -14415.662936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001040 eV
added-field ion interaction 12.295315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97702E-01 rms(broyden)= 0.97700E-01
rms(prec ) = 0.11213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
22.4261 2.8659 2.8659 2.3639 2.3639 2.0691 1.4588 1.4588 1.3842 1.3842
1.2469 1.2469 0.8662 0.8662 0.7690 0.7690 0.6631 0.6631 0.6160 0.5684
0.5684 0.5355 0.5355 0.4221 0.4221 0.1062 0.3579 0.3319 0.3319 0.3047
0.2815 0.2679 0.2544 0.2504 0.2360 0.2404 0.2114 0.1618 0.1966 0.1877
0.1825 0.1798 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.94654605
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403289.95973277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61428193
PAW double counting = 61213.22528168 -59591.86207525
entropy T*S EENTRO = 0.00129837
eigenvalues EBANDS = -2566.24016452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18633305 eV
energy without entropy = -411.18763142 energy(sigma->0) = -411.18676584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.4078377E-01 (-0.5726609E-03)
number of electron 674.0000014 magnetization 1.0859939
augmentation part 200.1039133 magnetization 0.9148863
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.233867 electrons x Angstroem
Tr[quadrupol] -14414.854602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001600 eV
added-field ion interaction 15.252858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79850E-01 rms(broyden)= 0.79845E-01
rms(prec ) = 0.95842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
22.4951 3.0563 3.0563 2.3838 2.3838 1.7617 1.6536 1.6536 1.3830 1.3830
1.2434 1.2434 0.8794 0.8794 0.8076 0.8076 0.6473 0.6473 0.6779 0.6119
0.6119 0.5653 0.5653 0.4824 0.4286 0.4286 0.1062 0.3441 0.3441 0.3123
0.3047 0.2822 0.2676 0.2540 0.2494 0.2362 0.2414 0.2114 0.1618 0.1966
0.1877 0.1825 0.1798 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.90352868
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403269.87626823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45600910
PAW double counting = 61210.64486332 -59589.40955461
entropy T*S EENTRO = 0.00067681
eigenvalues EBANDS = -2589.03460336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22711682 eV
energy without entropy = -411.22779363 energy(sigma->0) = -411.22734242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11420
total energy-change (2. order) :-0.5937680E-01 (-0.4707596E-03)
number of electron 674.0000014 magnetization 0.9677058
augmentation part 200.1117944 magnetization 0.8501510
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.284211 electrons x Angstroem
Tr[quadrupol] -14413.842646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002363 eV
added-field ion interaction 16.840353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56853E-01 rms(broyden)= 0.56849E-01
rms(prec ) = 0.67399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
22.9255 2.9305 2.5135 2.5135 1.7784 1.7784 1.4886 1.2328 1.2328 1.0874
1.0874 0.8599 0.8599 0.7373 0.7373 0.6118 0.6118 0.6460 0.6460 0.5444
0.4970 0.4188 0.1430 0.1430 0.3598 0.3589 0.3251 0.1680 0.1801 0.1825
0.1877 0.2060 0.1993 0.3088 0.2971 0.2791 0.2684 0.2506 0.2417 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.49026083
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403248.34832613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29385971
PAW double counting = 61217.30054957 -59596.21382811
entropy T*S EENTRO = 0.00008364
eigenvalues EBANDS = -2611.89732459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28649362 eV
energy without entropy = -411.28657726 energy(sigma->0) = -411.28652150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11422
total energy-change (2. order) :-0.1404722E+00 (-0.4306550E-03)
number of electron 674.0000014 magnetization 0.8934419
augmentation part 200.1067169 magnetization 0.7778797
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.313154 electrons x Angstroem
Tr[quadrupol] -14413.034514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002869 eV
added-field ion interaction 17.620983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43135E-01 rms(broyden)= 0.43134E-01
rms(prec ) = 0.48013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
22.9940 3.3448 2.5038 2.5038 2.2397 1.5411 1.4710 1.4710 1.2390 1.2390
1.0869 1.0869 0.7519 0.7519 0.6071 0.6071 0.6415 0.6415 0.6223 0.6038
0.6038 0.4453 0.4202 0.1431 0.1431 0.3600 0.3322 0.3217 0.1680 0.1801
0.1825 0.1877 0.2060 0.1992 0.3000 0.2873 0.2790 0.2684 0.2506 0.2415
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.27038526
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403234.45777880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12174428
PAW double counting = 61227.39193704 -59606.31076945
entropy T*S EENTRO = -0.00007321
eigenvalues EBANDS = -2626.53064239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42696581 eV
energy without entropy = -411.42689259 energy(sigma->0) = -411.42694140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11984
total energy-change (2. order) :-0.7670472E-01 (-0.6166782E-03)
number of electron 674.0000014 magnetization 0.7822181
augmentation part 200.1006798 magnetization 0.6593649
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.351517 electrons x Angstroem
Tr[quadrupol] -14412.083356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003615 eV
added-field ion interaction 18.730867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40811E-01 rms(broyden)= 0.40808E-01
rms(prec ) = 0.44887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
22.9678 4.5593 2.5136 2.5136 2.6243 1.5087 1.5087 1.5475 1.2318 1.2318
1.0481 1.0481 0.7610 0.7610 0.6281 0.6281 0.6679 0.6679 0.6937 0.6295
0.6295 0.4660 0.4241 0.3819 0.1435 0.1435 0.3441 0.3254 0.3126 0.3004
0.1680 0.1801 0.1827 0.1877 0.2060 0.1992 0.2791 0.2684 0.2577 0.2502
0.2419 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.37952273
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403218.54891603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00716253
PAW double counting = 61230.11910222 -59609.00748008
entropy T*S EENTRO = 0.00003632
eigenvalues EBANDS = -2643.54132968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50367052 eV
energy without entropy = -411.50370684 energy(sigma->0) = -411.50368263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12246
total energy-change (2. order) :-0.7674558E-01 (-0.6872160E-03)
number of electron 674.0000014 magnetization 0.4543246
augmentation part 200.0976972 magnetization 0.3382855
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.384588 electrons x Angstroem
Tr[quadrupol] -14411.182189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004327 eV
added-field ion interaction 19.345612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35092E-01 rms(broyden)= 0.35090E-01
rms(prec ) = 0.37166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
23.2366 5.3410 2.5331 2.5331 2.7277 1.5861 1.5861 1.2278 1.2278 1.4399
1.0850 1.0850 0.7505 0.7505 0.7810 0.7810 0.6052 0.6052 0.6776 0.6776
0.5507 0.5507 0.4658 0.4218 0.1464 0.1464 0.3565 0.3565 0.3202 0.3113
0.2981 0.1680 0.1802 0.1823 0.1876 0.2011 0.2011 0.2779 0.2686 0.2418
0.2418 0.2537 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.99355621
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403203.76393139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90660768
PAW double counting = 61230.19200387 -59609.04661697
entropy T*S EENTRO = -0.00000339
eigenvalues EBANDS = -2658.95026357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.58041610 eV
energy without entropy = -411.58041271 energy(sigma->0) = -411.58041497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11672
total energy-change (2. order) :-0.4786488E-01 (-0.3497426E-03)
number of electron 674.0000014 magnetization 0.0206933
augmentation part 200.0967529 magnetization -0.0354634
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.385779 electrons x Angstroem
Tr[quadrupol] -14411.483422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004354 eV
added-field ion interaction 33.217692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27304E-01 rms(broyden)= 0.27303E-01
rms(prec ) = 0.28883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
23.5107 7.0013 2.5320 2.5320 2.7340 1.6477 1.6477 1.2326 1.2326 1.2869
1.2869 1.1060 1.1060 0.8323 0.7531 0.7531 0.6102 0.6102 0.6697 0.6697
0.6039 0.6039 0.4700 0.4228 0.1462 0.1462 0.3805 0.3502 0.3241 0.3241
0.1680 0.1795 0.1826 0.1875 0.2027 0.1977 0.3011 0.2970 0.2767 0.2685
0.2532 0.2493 0.2421 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.86560908
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403196.35485528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.84616423
PAW double counting = 61226.38565875 -59605.20642110
entropy T*S EENTRO = -0.00009040
eigenvalues EBANDS = -2680.25257774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62828098 eV
energy without entropy = -411.62819058 energy(sigma->0) = -411.62825085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12436
total energy-change (2. order) :-0.5970417E-01 (-0.6215781E-03)
number of electron 674.0000014 magnetization 0.0484600
augmentation part 200.0997296 magnetization 0.0822283
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.392275 electrons x Angstroem
Tr[quadrupol] -14411.268125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004502 eV
added-field ion interaction 38.458649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24733E-01 rms(broyden)= 0.24732E-01
rms(prec ) = 0.26039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
19.7235 6.7170 2.3969 2.3969 2.4555 1.6238 1.6238 1.4097 1.4097 1.0013
1.0013 0.8963 0.8963 0.7311 0.7311 0.6465 0.6465 0.5466 0.4997 0.4997
0.3839 0.3839 0.3689 0.1454 0.1454 0.3463 0.3157 0.3157 0.1680 0.1826
0.1870 0.1892 0.1998 0.2860 0.2686 0.2380 0.2405 0.2570 0.2570 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.10641775
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403187.54983952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.77177769
PAW double counting = 61221.99525014 -59600.79238231
entropy T*S EENTRO = -0.00005176
eigenvalues EBANDS = -2694.30738860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68798515 eV
energy without entropy = -411.68793338 energy(sigma->0) = -411.68796789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11141
total energy-change (2. order) :-0.3169847E-01 (-0.1282153E-03)
number of electron 674.0000014 magnetization 0.0488500
augmentation part 200.0993827 magnetization 0.0734335
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.391938 electrons x Angstroem
Tr[quadrupol] -14411.221587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004494 eV
added-field ion interaction 39.594962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21935E-01 rms(broyden)= 0.21934E-01
rms(prec ) = 0.22768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
20.2146 7.5871 2.4449 2.4449 2.5121 2.0912 1.4095 1.4095 1.4269 1.0334
1.0334 0.8833 0.8833 0.7568 0.7568 0.6883 0.6883 0.6014 0.5475 0.4975
0.3994 0.3994 0.3796 0.1548 0.1548 0.3500 0.3198 0.3198 0.3131 0.1680
0.1904 0.1904 0.1828 0.1883 0.2807 0.2695 0.2557 0.2557 0.2397 0.2397
0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.24273871
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403185.97563302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.74245442
PAW double counting = 61225.78881439 -59604.59460614
entropy T*S EENTRO = 0.00002616
eigenvalues EBANDS = -2697.01170960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.71968361 eV
energy without entropy = -411.71970978 energy(sigma->0) = -411.71969233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11520
total energy-change (2. order) :-0.4185591E-01 (-0.1334445E-03)
number of electron 674.0000014 magnetization 0.0931325
augmentation part 200.1035517 magnetization 0.1152975
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.390937 electrons x Angstroem
Tr[quadrupol] -14411.033682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004471 eV
added-field ion interaction 38.327447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20743E-01 rms(broyden)= 0.20742E-01
rms(prec ) = 0.21551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
20.9363 8.3317 2.4029 2.4029 2.6712 2.2144 1.3816 1.3816 1.3523 1.0681
1.0681 0.9108 0.9108 0.7953 0.7780 0.7780 0.6812 0.6812 0.5837 0.5236
0.4237 0.4020 0.4020 0.3785 0.1501 0.1501 0.3436 0.1680 0.3137 0.3102
0.1944 0.1825 0.1888 0.1874 0.2833 0.2419 0.2419 0.2670 0.2607 0.2607
0.2401 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.97524718
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403184.44248414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.70467781
PAW double counting = 61226.49891037 -59605.31825367
entropy T*S EENTRO = -0.00001480
eigenvalues EBANDS = -2697.26785375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76153952 eV
energy without entropy = -411.76152473 energy(sigma->0) = -411.76153459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11133
total energy-change (2. order) :-0.3810591E-01 (-0.6285672E-04)
number of electron 674.0000014 magnetization 0.0121201
augmentation part 200.1024835 magnetization 0.0139461
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.387118 electrons x Angstroem
Tr[quadrupol] -14410.925607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004384 eV
added-field ion interaction 36.798060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15187E-01 rms(broyden)= 0.15186E-01
rms(prec ) = 0.15922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
20.9970 8.9633 2.4409 2.4409 2.7254 2.2515 1.2913 1.2913 1.3058 1.1489
1.1489 0.9448 0.9448 0.8361 0.8361 0.6966 0.6966 0.6514 0.6514 0.5968
0.5218 0.4018 0.4018 0.3821 0.3634 0.3514 0.1477 0.1477 0.3158 0.3124
0.1679 0.1823 0.1823 0.1989 0.1944 0.1880 0.2800 0.2680 0.2582 0.2582
0.2514 0.2394 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.44594712
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403184.97122389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.67464053
PAW double counting = 61226.08282440 -59604.89575747
entropy T*S EENTRO = -0.00004070
eigenvalues EBANDS = -2695.22426688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79964543 eV
energy without entropy = -411.79960473 energy(sigma->0) = -411.79963186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10650
total energy-change (2. order) :-0.3079536E-01 (-0.3071312E-04)
number of electron 674.0000014 magnetization -0.0590809
augmentation part 200.1044330 magnetization -0.0443281
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.382910 electrons x Angstroem
Tr[quadrupol] -14410.830222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004289 eV
added-field ion interaction 35.255562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13164E-01 rms(broyden)= 0.13163E-01
rms(prec ) = 0.15169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
20.9985 9.8635 2.4345 2.4345 2.6587 2.0061 2.0061 1.3134 1.3134 1.2394
0.9635 0.9635 0.7741 0.7741 0.8243 0.7720 0.7720 0.7172 0.7172 0.7204
0.5159 0.4652 0.3986 0.3986 0.3888 0.1502 0.1502 0.3428 0.3428 0.1679
0.1834 0.1834 0.1867 0.1962 0.1937 0.3162 0.3101 0.2595 0.2595 0.2786
0.2678 0.2516 0.2396 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.90354331
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403184.71351165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64510891
PAW double counting = 61224.61838877 -59603.43632040
entropy T*S EENTRO = -0.00001514
eigenvalues EBANDS = -2693.93586606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83044079 eV
energy without entropy = -411.83042565 energy(sigma->0) = -411.83043574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11166
total energy-change (2. order) :-0.3451151E-01 (-0.3389073E-04)
number of electron 674.0000014 magnetization -0.0934454
augmentation part 200.1041457 magnetization -0.0673666
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.379557 electrons x Angstroem
Tr[quadrupol] -14410.736440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004215 eV
added-field ion interaction 33.814389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12223E-01 rms(broyden)= 0.12222E-01
rms(prec ) = 0.14761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
10.9379 10.9379 2.6277 1.9128 1.9128 1.6843 1.6843 1.0332 1.0332 1.0850
1.0850 0.9917 0.9917 0.7480 0.7480 0.6887 0.6887 0.5081 0.5081 0.4024
0.3821 0.3821 0.3561 0.3561 0.1923 0.1923 0.1623 0.1678 0.1823 0.1882
0.1868 0.2082 0.3056 0.3056 0.2862 0.2721 0.2419 0.2543 0.2543 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.46244508
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403184.50917982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61196965
PAW double counting = 61223.88079178 -59602.69979125
entropy T*S EENTRO = -0.00000752
eigenvalues EBANDS = -2692.69941169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.86495230 eV
energy without entropy = -411.86494479 energy(sigma->0) = -411.86494980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10779
total energy-change (2. order) :-0.2130578E-01 (-0.2596961E-04)
number of electron 674.0000014 magnetization -0.0921413
augmentation part 200.1029468 magnetization -0.0630537
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.374414 electrons x Angstroem
Tr[quadrupol] -14410.681756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004101 eV
added-field ion interaction 32.239141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12084E-01 rms(broyden)= 0.12083E-01
rms(prec ) = 0.14922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
11.2567 11.2567 2.6337 1.9471 1.9471 1.7340 1.7340 1.0340 1.0340 1.2163
1.2163 0.9258 0.9258 0.7584 0.7584 0.7101 0.7101 0.5702 0.5067 0.5067
0.4390 0.3970 0.3471 0.3471 0.3349 0.1931 0.1931 0.1572 0.1679 0.1832
0.1879 0.1860 0.2044 0.3060 0.2871 0.2734 0.2421 0.2551 0.2551 0.2516
0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.88731074
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403185.35260397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.59653180
PAW double counting = 61223.41760600 -59602.23663387
entropy T*S EENTRO = -0.00000178
eigenvalues EBANDS = -2690.28669847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88625808 eV
energy without entropy = -411.88625630 energy(sigma->0) = -411.88625748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9147
total energy-change (2. order) :-0.5085798E-02 (-0.8714464E-05)
number of electron 674.0000014 magnetization -0.0745213
augmentation part 200.1031387 magnetization -0.0458177
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.370589 electrons x Angstroem
Tr[quadrupol] -14410.714656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004018 eV
added-field ion interaction 31.909722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10051E-01 rms(broyden)= 0.10050E-01
rms(prec ) = 0.11897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
11.3026 11.3026 2.6290 1.9646 1.9646 1.7174 1.7174 1.3890 1.3890 1.0166
1.0166 0.7781 0.7781 0.8404 0.8017 0.8017 0.6806 0.6806 0.5038 0.5038
0.4317 0.4086 0.4004 0.3445 0.3445 0.3076 0.3076 0.1565 0.2133 0.2133
0.1678 0.1821 0.1821 0.1876 0.1999 0.3065 0.2769 0.2545 0.2545 0.2412
0.2486 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.55797546
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403186.38263151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.59722328
PAW double counting = 61223.50390733 -59602.32195528
entropy T*S EENTRO = -0.00004275
eigenvalues EBANDS = -2688.93405185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89134388 eV
energy without entropy = -411.89130112 energy(sigma->0) = -411.89132963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7620
total energy-change (2. order) :-0.1094181E-02 (-0.3284526E-05)
number of electron 674.0000014 magnetization -0.0579484
augmentation part 200.1036640 magnetization -0.0329468
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.367756 electrons x Angstroem
Tr[quadrupol] -14410.809915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003957 eV
added-field ion interaction 32.763052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78732E-02 rms(broyden)= 0.78727E-02
rms(prec ) = 0.91398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
11.3496 11.3496 2.6362 1.9457 1.9457 1.5890 1.5890 1.5946 1.5946 0.9781
0.9781 0.8975 0.8975 0.8587 0.8197 0.8197 0.7506 0.7506 0.6442 0.4941
0.4941 0.4422 0.3950 0.3455 0.3455 0.3091 0.3091 0.1547 0.2206 0.2206
0.1678 0.1824 0.1824 0.1876 0.1965 0.3054 0.3126 0.2762 0.2620 0.2477
0.2477 0.2468 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.41136628
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403187.24946052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60046452
PAW double counting = 61223.64700742 -59602.46529490
entropy T*S EENTRO = -0.00005495
eigenvalues EBANDS = -2688.92469737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89243806 eV
energy without entropy = -411.89238311 energy(sigma->0) = -411.89241974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7579
total energy-change (2. order) :-0.9264652E-03 (-0.4191625E-05)
number of electron 674.0000014 magnetization -0.0460571
augmentation part 200.1044739 magnetization -0.0260933
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.364157 electrons x Angstroem
Tr[quadrupol] -14411.029129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003879 eV
added-field ion interaction 35.701948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51218E-02 rms(broyden)= 0.51202E-02
rms(prec ) = 0.55566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
11.4077 11.4077 2.6363 1.9171 1.9171 1.6397 1.6397 1.5556 1.5556 1.0109
1.0109 0.9592 0.9592 1.0271 1.0271 0.7707 0.7707 0.6643 0.6643 0.5822
0.4989 0.4989 0.4379 0.3877 0.1511 0.3385 0.3385 0.2096 0.2096 0.1678
0.1822 0.1822 0.1876 0.2017 0.3107 0.3107 0.3005 0.3078 0.2756 0.2620
0.2481 0.2481 0.2469 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.35033946
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403188.19440491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60359977
PAW double counting = 61223.88626825 -59602.70435356
entropy T*S EENTRO = -0.00007725
eigenvalues EBANDS = -2690.92296775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89336452 eV
energy without entropy = -411.89328727 energy(sigma->0) = -411.89333877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7187
total energy-change (2. order) :-0.6723520E-03 (-0.2264726E-05)
number of electron 674.0000014 magnetization -0.0146871
augmentation part 200.1053193 magnetization 0.0014107
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.361960 electrons x Angstroem
Tr[quadrupol] -14411.162439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003833 eV
added-field ion interaction 37.646474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39306E-02 rms(broyden)= 0.39296E-02
rms(prec ) = 0.41717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0246
9.4722 6.0687 2.5333 1.8047 1.8047 1.5787 1.3800 1.3800 0.9260 0.9260
1.2463 1.0646 0.8333 0.8333 0.7988 0.7988 0.6530 0.6530 0.4359 0.4359
0.4704 0.1417 0.3941 0.3644 0.1677 0.1802 0.1802 0.1905 0.3376 0.3273
0.3078 0.2981 0.2272 0.2272 0.2729 0.2628 0.2628 0.2525 0.2427 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.29491185
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403188.60473738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60448469
PAW double counting = 61223.77749204 -59602.59595906
entropy T*S EENTRO = -0.00009715
eigenvalues EBANDS = -2692.45836331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89403688 eV
energy without entropy = -411.89393972 energy(sigma->0) = -411.89400449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7603
total energy-change (2. order) :-0.5013899E-03 (-0.3622444E-05)
number of electron 674.0000014 magnetization -0.0093486
augmentation part 200.1061385 magnetization -0.0017356
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.359444 electrons x Angstroem
Tr[quadrupol] -14411.241436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003780 eV
added-field ion interaction 38.457207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22369E-02 rms(broyden)= 0.22353E-02
rms(prec ) = 0.24173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0272
9.4999 6.0863 2.5847 1.9607 1.9607 1.6507 1.3564 1.3564 1.2887 0.9444
0.9444 1.0555 0.8352 0.8352 0.7942 0.7942 0.6846 0.6846 0.6261 0.4353
0.4353 0.4734 0.3869 0.1418 0.1677 0.1804 0.1804 0.1904 0.3364 0.3344
0.3215 0.3082 0.2261 0.2261 0.2878 0.2635 0.2635 0.2693 0.2528 0.2428
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.10569845
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.12345879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60595820
PAW double counting = 61223.55714331 -59602.37517585
entropy T*S EENTRO = -0.00013030
eigenvalues EBANDS = -2692.75280474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89453826 eV
energy without entropy = -411.89440796 energy(sigma->0) = -411.89449483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6587
total energy-change (2. order) :-0.4254076E-03 (-0.8163383E-06)
number of electron 674.0000014 magnetization 0.0044510
augmentation part 200.1063064 magnetization 0.0104199
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.358891 electrons x Angstroem
Tr[quadrupol] -14411.242690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003768 eV
added-field ion interaction 38.398026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16471E-02 rms(broyden)= 0.16462E-02
rms(prec ) = 0.18426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0348
9.4506 6.4324 2.5934 2.0081 2.0081 1.7993 1.3239 1.3239 1.3737 0.9796
0.9796 1.0642 0.8429 0.8429 0.9298 0.9298 0.7347 0.6615 0.6559 0.4386
0.4386 0.4730 0.1418 0.3900 0.3739 0.1677 0.1805 0.1805 0.1862 0.3358
0.3358 0.2228 0.2228 0.3125 0.3077 0.2825 0.2633 0.2633 0.2682 0.2428
0.2477 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.04652853
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.07151374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60497845
PAW double counting = 61223.55327093 -59602.37076271
entropy T*S EENTRO = -0.00014215
eigenvalues EBANDS = -2692.74555445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89496367 eV
energy without entropy = -411.89482152 energy(sigma->0) = -411.89491629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6979
total energy-change (2. order) :-0.4287673E-03 (-0.1441991E-05)
number of electron 674.0000014 magnetization -0.0003846
augmentation part 200.1065542 magnetization 0.0013414
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.359069 electrons x Angstroem
Tr[quadrupol] -14410.440707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003772 eV
added-field ion interaction 22.347253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11720E-02 rms(broyden)= 0.11702E-02
rms(prec ) = 0.15566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0465
9.4753 6.9486 2.5791 2.0012 2.0012 2.1388 1.3493 1.3493 1.3727 0.9877
0.9877 1.1069 1.1069 0.8129 0.8129 0.8109 0.8109 0.6963 0.6560 0.5450
0.4365 0.4365 0.4681 0.1298 0.3846 0.3483 0.3483 0.1676 0.1794 0.1794
0.1833 0.3238 0.3090 0.3006 0.2234 0.2234 0.2749 0.2749 0.2637 0.2519
0.2519 0.2429 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.99575209
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.23643192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60494385
PAW double counting = 61223.61570722 -59602.43200182
entropy T*S EENTRO = -0.00015721
eigenvalues EBANDS = -2676.53143612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89539244 eV
energy without entropy = -411.89523523 energy(sigma->0) = -411.89534004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5577
total energy-change (2. order) :-0.1951916E-03 (-0.3362985E-06)
number of electron 674.0000014 magnetization -0.0041710
augmentation part 200.1065112 magnetization -0.0022295
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.358275 electrons x Angstroem
Tr[quadrupol] -14410.064391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003755 eV
added-field ion interaction 14.815141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65390E-03 rms(broyden)= 0.65248E-03
rms(prec ) = 0.72642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0512
9.3374 7.3448 2.5805 2.0079 2.0079 2.2861 1.3567 1.3567 1.3876 1.3876
0.9911 0.9911 1.0546 0.8127 0.8127 0.8328 0.8328 0.6944 0.6517 0.5786
0.4348 0.4348 0.5019 0.4774 0.1225 0.3840 0.3544 0.3470 0.1676 0.1788
0.1788 0.1834 0.3238 0.2201 0.2201 0.3079 0.3007 0.2765 0.2765 0.2696
0.2496 0.2496 0.2426 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.46365715
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.22921973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60424811
PAW double counting = 61223.58384274 -59602.39965428
entropy T*S EENTRO = -0.00015928
eigenvalues EBANDS = -2669.00653379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89558763 eV
energy without entropy = -411.89542835 energy(sigma->0) = -411.89553454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4339
total energy-change (2. order) :-0.2289317E-03 (-0.1982774E-06)
number of electron 674.0000014 magnetization 0.0036523
augmentation part 200.1064676 magnetization 0.0061583
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.357463 electrons x Angstroem
Tr[quadrupol] -14409.903326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003738 eV
added-field ion interaction 11.581987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11973E-02 rms(broyden)= 0.11966E-02
rms(prec ) = 0.16805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9458
9.1982 3.3654 2.3755 2.0677 1.1534 1.1534 1.5805 1.3941 1.3941 1.2395
0.8860 0.8860 0.9211 0.8242 0.8242 0.6858 0.6858 0.6493 0.5992 0.5833
0.1225 0.3849 0.3849 0.3695 0.3695 0.1673 0.1824 0.1824 0.1842 0.3266
0.3226 0.2994 0.2915 0.2774 0.2685 0.2536 0.2536 0.2393 0.2393 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.23052005
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.19756810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60353171
PAW double counting = 61223.60937748 -59602.42548646
entropy T*S EENTRO = -0.00015759
eigenvalues EBANDS = -2665.80426511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89581656 eV
energy without entropy = -411.89565897 energy(sigma->0) = -411.89576403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3981
total energy-change (2. order) :-0.1143331E-03 (-0.9328066E-07)
number of electron 674.0000014 magnetization 0.0017306
augmentation part 200.1063524 magnetization 0.0024983
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.356753 electrons x Angstroem
Tr[quadrupol] -14409.801162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003723 eV
added-field ion interaction 9.430151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93891E-03 rms(broyden)= 0.93798E-03
rms(prec ) = 0.13812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9599
9.2097 3.6591 2.4768 2.0403 2.0403 1.1606 1.1606 1.2969 1.2969 1.2790
1.2476 0.8522 0.8522 0.8777 0.7487 0.7487 0.6427 0.6427 0.6444 0.5782
0.5782 0.1282 0.3709 0.3709 0.3786 0.3596 0.1673 0.1827 0.1827 0.1841
0.3241 0.3226 0.3012 0.2851 0.2785 0.2614 0.2492 0.2492 0.2434 0.2409
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.07869850
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.28049097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60363041
PAW double counting = 61223.70586606 -59602.52238087
entropy T*S EENTRO = -0.00015703
eigenvalues EBANDS = -2663.56932846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89593090 eV
energy without entropy = -411.89577387 energy(sigma->0) = -411.89587855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3333
total energy-change (2. order) :-0.2308058E-03 (-0.7940433E-07)
number of electron 674.0000014 magnetization -0.0059117
augmentation part 200.1063522 magnetization -0.0048928
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.356111 electrons x Angstroem
Tr[quadrupol] -14409.808050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003710 eV
added-field ion interaction 9.413172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56148E-03 rms(broyden)= 0.55993E-03
rms(prec ) = 0.80798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9637
9.2719 3.8711 2.5701 2.0055 2.0055 1.2041 1.2041 1.3612 1.3612 1.3587
1.2243 0.8847 0.8847 0.8832 0.7757 0.7757 0.6683 0.6683 0.6418 0.5797
0.5797 0.1183 0.4194 0.3831 0.3702 0.3702 0.3427 0.1673 0.1831 0.1831
0.1840 0.3248 0.3118 0.2981 0.2469 0.2469 0.2378 0.2378 0.2436 0.2855
0.2784 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.06173272
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.35440834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60339835
PAW double counting = 61223.66008415 -59602.47669345
entropy T*S EENTRO = -0.00016024
eigenvalues EBANDS = -2663.47834636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89616170 eV
energy without entropy = -411.89600146 energy(sigma->0) = -411.89610829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.2624838E-03 (-0.7406389E-07)
number of electron 674.0000014 magnetization -0.0075624
augmentation part 200.1064069 magnetization -0.0049537
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.355239 electrons x Angstroem
Tr[quadrupol] -14409.816566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003692 eV
added-field ion interaction 9.390122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51033E-03 rms(broyden)= 0.50862E-03
rms(prec ) = 0.58024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
9.4806 3.9439 2.5942 1.9406 1.7271 1.7271 1.2583 1.2583 1.3857 1.3857
1.2419 1.2419 0.8864 0.7908 0.7908 0.7267 0.7267 0.6311 0.6311 0.6563
0.5534 0.5534 0.0970 0.3816 0.3816 0.3773 0.3631 0.1673 0.1771 0.1815
0.1815 0.3318 0.3231 0.2983 0.2983 0.2387 0.2387 0.2478 0.2478 0.2437
0.2822 0.2822 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.03870110
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.44596401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60318210
PAW double counting = 61223.59339216 -59602.41035735
entropy T*S EENTRO = -0.00015667
eigenvalues EBANDS = -2663.36345299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89642419 eV
energy without entropy = -411.89626752 energy(sigma->0) = -411.89637196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4069
total energy-change (2. order) :-0.2201881E-03 (-0.1283387E-06)
number of electron 674.0000014 magnetization -0.0058056
augmentation part 200.1064964 magnetization -0.0031138
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.354143 electrons x Angstroem
Tr[quadrupol] -14409.826515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003669 eV
added-field ion interaction 9.361156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47604E-03 rms(broyden)= 0.47420E-03
rms(prec ) = 0.48260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
9.4470 3.5558 2.7412 2.2830 2.2830 1.9166 1.4783 1.4783 1.1798 1.1798
1.3852 1.2397 0.8865 0.7588 0.7588 0.7494 0.7494 0.6248 0.6248 0.6653
0.5782 0.5782 0.0830 0.4942 0.3926 0.3926 0.1673 0.1797 0.1797 0.1813
0.3629 0.3629 0.2107 0.3255 0.3255 0.3002 0.2941 0.2715 0.2715 0.2763
0.2379 0.2421 0.2491 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.00975801
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.57004879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60329555
PAW double counting = 61223.60499562 -59602.42255781
entropy T*S EENTRO = -0.00015684
eigenvalues EBANDS = -2663.21016158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89664437 eV
energy without entropy = -411.89648754 energy(sigma->0) = -411.89659210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.8160322E-04 (-0.4964504E-07)
number of electron 674.0000014 magnetization 0.0010460
augmentation part 200.1064841 magnetization 0.0032483
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.353637 electrons x Angstroem
Tr[quadrupol] -14409.883591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003659 eV
added-field ion interaction 10.402890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38517E-03 rms(broyden)= 0.38293E-03
rms(prec ) = 0.39176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
7.3929 4.5648 3.5432 2.3608 1.9366 1.8407 1.2250 1.2250 1.2359 1.0492
1.0492 1.0560 0.8454 0.8454 0.7384 0.0657 0.6444 0.5865 0.5865 0.5754
0.5754 0.4080 0.4080 0.3932 0.1674 0.1732 0.1877 0.1994 0.3590 0.3590
0.3273 0.3165 0.3165 0.2345 0.2431 0.2479 0.2506 0.2713 0.2713 0.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.05150198
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.61603722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60337664
PAW double counting = 61223.63417638 -59602.45194242
entropy T*S EENTRO = -0.00015491
eigenvalues EBANDS = -2664.20587788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89672598 eV
energy without entropy = -411.89657106 energy(sigma->0) = -411.89667434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3290
total energy-change (2. order) :-0.1514286E-04 (-0.5864039E-07)
number of electron 674.0000014 magnetization 0.0005374
augmentation part 200.1064239 magnetization 0.0008678
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.353308 electrons x Angstroem
Tr[quadrupol] -14409.937729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003652 eV
added-field ion interaction 11.447347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21998E-03 rms(broyden)= 0.21601E-03
rms(prec ) = 0.28397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
7.4263 4.2027 4.2027 2.3669 2.0710 1.8252 1.2320 1.1920 1.1920 1.1336
1.1336 1.0386 0.8512 0.8512 0.7642 0.6740 0.6740 0.5650 0.5650 0.5756
0.5756 0.0693 0.4092 0.4092 0.1673 0.1733 0.1856 0.1993 0.3684 0.3592
0.3315 0.3315 0.3164 0.3164 0.2356 0.2434 0.2471 0.2509 0.2713 0.2713
0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.09596652
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.63318630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60354127
PAW double counting = 61223.67497354 -59602.49254540
entropy T*S EENTRO = -0.00015774
eigenvalues EBANDS = -2665.23356448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89674112 eV
energy without entropy = -411.89658338 energy(sigma->0) = -411.89668854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.6118626E-04 (-0.2469635E-07)
number of electron 674.0000014 magnetization -0.0000871
augmentation part 200.1064287 magnetization 0.0002846
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.352934 electrons x Angstroem
Tr[quadrupol] -14409.940489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003644 eV
added-field ion interaction 11.435241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19369E-03 rms(broyden)= 0.18919E-03
rms(prec ) = 0.25034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9981
7.3766 4.3670 4.3670 2.3507 2.2655 1.8390 1.4037 1.2356 1.2356 1.1499
1.1499 0.9906 0.9906 0.8609 0.8609 0.7019 0.7019 0.0695 0.5837 0.5837
0.5634 0.5634 0.4170 0.4170 0.1674 0.1726 0.1843 0.3953 0.1992 0.3578
0.3578 0.3269 0.3153 0.3153 0.2298 0.2436 0.2478 0.2506 0.2718 0.2718
0.2776 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.08386753
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.66472356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60356597
PAW double counting = 61223.66069510 -59602.47831188
entropy T*S EENTRO = -0.00015854
eigenvalues EBANDS = -2665.18996839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89680231 eV
energy without entropy = -411.89664376 energy(sigma->0) = -411.89674946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2475
total energy-change (2. order) :-0.5268284E-04 (-0.1743431E-07)
number of electron 674.0000014 magnetization -0.0010488
augmentation part 200.1064388 magnetization -0.0005849
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.352653 electrons x Angstroem
Tr[quadrupol] -14409.996024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003638 eV
added-field ion interaction 12.478301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16576E-03 rms(broyden)= 0.16048E-03
rms(prec ) = 0.18836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0087
7.3853 4.6432 4.6432 2.4379 2.4379 1.8446 1.6617 1.2098 1.2098 1.2728
1.0353 1.0353 1.0486 0.8511 0.8511 0.7222 0.0693 0.6835 0.5891 0.5891
0.5759 0.5244 0.5244 0.3910 0.3910 0.1673 0.1717 0.1805 0.1920 0.2005
0.3599 0.3599 0.3377 0.3377 0.3200 0.3174 0.2329 0.2437 0.2466 0.2506
0.2715 0.2715 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.12693378
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.68433606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60357033
PAW double counting = 61223.63714758 -59602.45472184
entropy T*S EENTRO = -0.00015687
eigenvalues EBANDS = -2666.21352338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89685499 eV
energy without entropy = -411.89669812 energy(sigma->0) = -411.89680270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2818
total energy-change (2. order) :-0.5035379E-04 (-0.3790476E-07)
number of electron 674.0000014 magnetization -0.0006921
augmentation part 200.1064552 magnetization -0.0001100
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.352413 electrons x Angstroem
Tr[quadrupol] -14409.997218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003633 eV
added-field ion interaction 12.469820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13572E-03 rms(broyden)= 0.12922E-03
rms(prec ) = 0.13686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
7.4172 4.7620 4.7620 2.4419 2.4419 1.8427 1.7189 1.3601 1.1719 1.1719
1.0803 1.0803 0.9860 0.8708 0.8708 0.0692 0.7247 0.6773 0.6321 0.6321
0.5605 0.5605 0.5753 0.4040 0.4040 0.4127 0.1674 0.1712 0.1772 0.1839
0.1997 0.3537 0.3537 0.3157 0.3157 0.2332 0.2440 0.2440 0.2499 0.2702
0.2702 0.2872 0.3221 0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.11845717
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.68486590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60351277
PAW double counting = 61223.61943011 -59602.43694417
entropy T*S EENTRO = -0.00015753
eigenvalues EBANDS = -2666.20456925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89690534 eV
energy without entropy = -411.89674781 energy(sigma->0) = -411.89685283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2586
total energy-change (2. order) :-0.2140700E-04 (-0.2476718E-07)
number of electron 674.0000014 magnetization 0.0002417
augmentation part 200.1064511 magnetization 0.0006700
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.352366 electrons x Angstroem
Tr[quadrupol] -14409.996487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003632 eV
added-field ion interaction 12.468175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11307E-03 rms(broyden)= 0.10518E-03
rms(prec ) = 0.11852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0014
6.9607 5.1902 2.8998 2.2565 2.2565 1.8265 1.6693 1.4171 1.1026 1.1026
0.9637 0.9637 0.8706 0.8706 0.7733 0.7733 0.0589 0.7057 0.6328 0.6328
0.5428 0.5428 0.1671 0.1706 0.1764 0.1991 0.4035 0.3943 0.3668 0.3668
0.3413 0.3226 0.3108 0.2328 0.2403 0.2861 0.2799 0.2647 0.2717 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.11681383
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.66165283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60342700
PAW double counting = 61223.62408864 -59602.44154899
entropy T*S EENTRO = -0.00015683
eigenvalues EBANDS = -2666.22612903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89692675 eV
energy without entropy = -411.89676992 energy(sigma->0) = -411.89687447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2766
total energy-change (2. order) :-0.1631437E-04 (-0.3063379E-07)
number of electron 674.0000014 magnetization 0.0001709
augmentation part 200.1064452 magnetization 0.0003100
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.352326 electrons x Angstroem
Tr[quadrupol] -14409.996012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003632 eV
added-field ion interaction 12.466732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64744E-04 rms(broyden)= 0.49704E-04
rms(prec ) = 0.54879E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
7.0153 5.3916 2.9945 2.8313 2.1952 1.8734 1.5820 1.4163 1.2388 1.2388
1.0194 1.0194 0.9520 0.8534 0.7636 0.7636 0.0613 0.7024 0.6292 0.6292
0.5655 0.5655 0.4609 0.3883 0.3883 0.1670 0.1707 0.1752 0.1952 0.3769
0.3520 0.3357 0.3229 0.3073 0.2323 0.2861 0.2404 0.2774 0.2619 0.2619
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.11537188
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.64310097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60335665
PAW double counting = 61223.63059927 -59602.44799115
entropy T*S EENTRO = -0.00015742
eigenvalues EBANDS = -2666.24325280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89694306 eV
energy without entropy = -411.89678565 energy(sigma->0) = -411.89689059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.1811552E-04 (-0.4321403E-07)
number of electron 674.0000014 magnetization 0.0000586
augmentation part 200.1064336 magnetization 0.0001408
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.352140 electrons x Angstroem
Tr[quadrupol] -14409.462262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003628 eV
added-field ion interaction 1.953672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12192E-03 rms(broyden)= 0.11463E-03
rms(prec ) = 0.16529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0491
7.6462 5.6203 3.3251 2.9304 2.2130 1.8027 1.4162 1.4162 1.5573 1.4629
1.0833 0.9715 0.9715 0.8921 0.8463 0.0511 0.7086 0.7086 0.7035 0.6071
0.6071 0.5604 0.5604 0.1670 0.1708 0.1751 0.1939 0.3969 0.3969 0.3848
0.3848 0.3585 0.3370 0.3233 0.3074 0.2315 0.2398 0.2864 0.2776 0.2489
0.2609 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60231521
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.61758873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60326707
PAW double counting = 61223.62913906 -59602.44646949
entropy T*S EENTRO = -0.00015682
eigenvalues EBANDS = -2655.75569895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89696118 eV
energy without entropy = -411.89680436 energy(sigma->0) = -411.89690891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2588
total energy-change (2. order) :-0.1511834E-04 (-0.2417762E-07)
number of electron 674.0000014 magnetization -0.0000645
augmentation part 200.1064441 magnetization -0.0000194
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.352154 electrons x Angstroem
Tr[quadrupol] -14409.248647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003628 eV
added-field ion interaction -2.249013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80049E-04 rms(broyden)= 0.68442E-04
rms(prec ) = 0.96164E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
7.7729 5.6260 3.4838 2.9246 2.1983 1.8258 1.8258 1.5046 1.3255 1.3255
1.2762 0.9641 0.9641 0.9832 0.8467 0.0336 0.7144 0.7144 0.7120 0.6259
0.6259 0.6201 0.5292 0.5129 0.1670 0.1707 0.1750 0.1945 0.3855 0.3855
0.3733 0.3733 0.3500 0.3261 0.3205 0.3053 0.2315 0.2391 0.2829 0.2492
0.2573 0.2625 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39962994
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.60431995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60323315
PAW double counting = 61223.62945751 -59602.44676247
entropy T*S EENTRO = -0.00015724
eigenvalues EBANDS = -2651.56628871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89697630 eV
energy without entropy = -411.89681906 energy(sigma->0) = -411.89692389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2329
total energy-change (2. order) :-0.4661502E-05 (-0.1241581E-07)
number of electron 674.0000014 magnetization -0.0000645
augmentation part 200.1064441 magnetization -0.0000194
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.352216 electrons x Angstroem
Tr[quadrupol] -14409.194655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003629 eV
added-field ion interaction -3.300290 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34835141
Ewald energy TEWEN = 353401.13759815
-Hartree energ DENC = -403189.59359900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60321399
PAW double counting = 61223.63423250 -59602.45155821
entropy T*S EENTRO = -0.00015733
eigenvalues EBANDS = -2650.52569578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89698096 eV
energy without entropy = -411.89682363 energy(sigma->0) = -411.89692852
--------------------------------------------------------------------------------------------------------
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 -74.0869 2 -74.0817 3 -74.0885 4 -74.0793 5 -74.0819
6 -74.0710 7 -74.0832 8 -74.0810 9 -74.0781 10 -74.0834
11 -74.0877 12 -74.0844 13 -74.0775 14 -74.0834 15 -74.0825
16 -74.0762 17 -74.5992 18 -74.5889 19 -74.5922 20 -74.5762
21 -74.5891 22 -74.5802 23 -74.5849 24 -74.5879 25 -74.5891
26 -74.5871 27 -74.5766 28 -74.5781 29 -74.6070 30 -74.6040
31 -74.5775 32 -74.6000 33 -74.5650 34 -74.5372 35 -74.6111
36 -74.5733 37 -74.5642 38 -74.5720 39 -74.5736 40 -74.5741
41 -74.5672 42 -74.5617 43 -74.5606 44 -74.5673 45 -74.5620
46 -74.5768 47 -74.5845 48 -74.5658 49 -74.0748 50 -74.0389
51 -74.1666 52 -74.0670 53 -74.0219 54 -74.0542 55 -74.0347
56 -74.0704 57 -74.0432 58 -74.0397 59 -74.0510 60 -74.0714
61 -74.0666 62 -74.0431 63 -74.0662 64 -74.0672 65 -38.8400
66 -41.3915 67 -39.5790 68 -39.7769 69 -77.7646 70 -76.7107
71 -75.6988 72 -75.1539 73 -94.4672
E-fermi : -0.4017 XC(G=0): -5.1436 alpha+bet : -5.3887
Fermi energy: -0.4017052897
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9009 1.00000
2 -20.8887 1.00000
3 -20.3899 1.00000
4 -18.8547 1.00000
5 -11.8512 1.00000
6 -10.0231 1.00000
7 -8.9338 1.00000
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319 -0.5365 1.00046
320 -0.5319 1.00072
321 -0.5254 1.00130
322 -0.4287 0.89169
323 -0.4181 0.76182
324 -0.3697 0.06252
325 -0.3666 0.03972
326 -0.3647 0.02669
327 -0.3613 0.00813
328 -0.3580 -0.00661
329 -0.3574 -0.00896
330 -0.3555 -0.01522
331 -0.3546 -0.01812
332 -0.3537 -0.02056
333 -0.3506 -0.02734
334 -0.3479 -0.03136
335 -0.3398 -0.03543
336 -0.3118 -0.01447
337 -0.3105 -0.01355
338 -0.3069 -0.01104
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350 -0.0976 -0.00000
351 -0.0962 -0.00000
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375 1.9969 0.00000
376 2.0046 0.00000
377 2.0106 0.00000
378 2.0233 0.00000
379 2.1100 0.00000
380 2.1556 0.00000
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382 2.1879 0.00000
383 2.1989 0.00000
384 2.2033 0.00000
385 2.2592 0.00000
386 2.3082 0.00000
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388 2.3459 0.00000
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390 2.6726 0.00000
391 2.6755 0.00000
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394 3.3125 0.00000
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398 3.4053 0.00000
399 3.8680 0.00000
400 4.2279 0.00000
401 4.3030 0.00000
402 4.3355 0.00000
403 4.3474 0.00000
404 4.4244 0.00000
405 4.5341 0.00000
406 5.0303 0.00000
407 5.1091 0.00000
408 5.1322 0.00000
409 5.1787 0.00000
410 5.1985 0.00000
411 5.2227 0.00000
412 5.2354 0.00000
413 5.3152 0.00000
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415 5.6045 0.00000
416 5.6492 0.00000
417 5.6950 0.00000
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419 5.7455 0.00000
420 5.7947 0.00000
421 5.8668 0.00000
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423 6.1828 0.00000
424 6.1990 0.00000
425 6.2229 0.00000
426 6.2598 0.00000
427 6.2884 0.00000
428 6.3523 0.00000
429 6.3808 0.00000
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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) -37.80965
E6 (eV) : -19.9989
E8 (eV) : -17.8108
% E8 : 47.11
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 389085.64273388088.23199************ -443.11804 -11.18548 157.56608
Hartree399154.40060398401.18122************ -281.12027 -2.36923 156.36694
E(xc) -2989.46163 -2990.35644 -3008.49364 -0.73048 0.00009 -0.06701
Local ************************805969.92304 710.10183 18.68990 -313.63513
n-local 310.85530 311.21669 247.69366 0.74814 1.87958 -0.89315
augment 3335.27906 3336.59039 3449.60435 0.56120 -1.35021 0.05562
Kinetic 9850.56307 9858.38573 10161.52344 17.95158 -9.16492 0.85737
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76392 -39.67104 -26.77502 0.01864 0.00950 -0.02971
-------------------------------------------------------------------------------------
Total -68.90302 -71.01620 8.04053 4.41259 -3.49077 0.22101
in kB -35.69569 -36.79044 4.16545 2.28598 -1.80842 0.11449
external pressure = -22.77 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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0.380E-01 -.664E-01 0.287E+04 -.544E-01 0.723E-01 -.287E+04 0.102E-01 -.288E-02 -.114E+01 -.391E-03 0.850E-04 0.246E-02
0.838E-01 0.670E-01 0.288E+04 -.742E-01 -.315E-01 -.287E+04 -.120E-01 -.237E-01 -.115E+01 0.487E-03 -.166E-03 0.267E-02
0.302E+00 0.429E-01 0.288E+04 -.299E+00 -.238E-01 -.287E+04 -.925E-02 -.932E-02 -.115E+01 0.252E-03 -.252E-03 0.270E-02
0.837E-01 0.102E+00 0.288E+04 -.907E-01 -.960E-01 -.287E+04 0.160E-02 -.362E-02 -.116E+01 0.143E-03 -.243E-03 0.237E-02
0.345E+00 -.351E+00 0.288E+04 -.356E+00 0.368E+00 -.288E+04 0.123E-01 -.104E-01 -.115E+01 0.165E-03 0.735E-04 0.287E-02
0.563E-01 0.511E+00 0.288E+04 -.277E-01 -.525E+00 -.287E+04 -.237E-01 0.828E-02 -.117E+01 0.387E-03 0.244E-03 0.243E-02
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0.505E+00 0.486E+00 0.288E+04 -.478E+00 -.482E+00 -.287E+04 -.243E-01 -.691E-02 -.114E+01 -.128E-03 0.277E-03 0.221E-02
0.646E+00 0.304E+00 0.288E+04 -.658E+00 -.303E+00 -.288E+04 0.115E-01 -.257E-02 -.112E+01 -.711E-04 0.331E-03 0.254E-02
0.559E+00 -.911E+00 0.106E+04 -.560E+00 0.901E+00 -.106E+04 -.512E-02 -.725E-02 -.267E+00 0.524E-04 -.624E-03 0.916E-02
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0.198E+01 0.274E+00 0.107E+04 -.199E+01 -.276E+00 -.107E+04 -.102E-01 -.499E-02 -.176E+00 0.216E-03 0.754E-03 0.897E-02
0.186E+01 -.158E+01 0.106E+04 -.186E+01 0.155E+01 -.106E+04 0.465E-02 -.251E-01 -.219E+00 0.542E-03 -.143E-03 0.914E-02
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0.770E-01 0.114E+01 0.106E+04 -.914E-01 -.113E+01 -.106E+04 0.156E-01 -.114E-01 -.271E+00 0.716E-03 -.215E-03 0.902E-02
0.111E+01 0.346E+01 0.106E+04 -.117E+01 -.343E+01 -.106E+04 0.158E-01 -.113E-01 -.264E+00 0.420E-03 0.701E-03 0.887E-02
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0.735E+01 0.170E+02 -.755E+03 -.741E+01 -.169E+02 0.755E+03 0.606E-01 -.984E-01 0.221E+00 0.281E-04 0.842E-03 0.920E-02
0.150E+02 -.644E+01 -.759E+03 -.149E+02 0.644E+01 0.759E+03 -.587E-01 0.408E-01 0.228E+00 0.161E-03 0.345E-03 0.909E-02
0.122E+02 0.102E+02 -.778E+03 -.120E+02 -.101E+02 0.777E+03 -.149E+00 -.120E+00 0.246E+00 -.498E-03 0.403E-03 0.917E-02
0.385E+01 -.329E+01 -.770E+03 -.385E+01 0.326E+01 0.770E+03 -.127E-01 0.238E-01 0.460E+00 -.139E-03 -.211E-03 0.905E-02
0.136E+01 0.136E+02 -.772E+03 -.130E+01 -.135E+02 0.771E+03 -.520E-01 -.301E-01 0.487E+00 0.437E-03 -.714E-04 0.925E-02
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0.363E+01 0.743E+01 -.776E+03 -.362E+01 -.745E+01 0.776E+03 0.808E-02 0.180E-01 0.473E+00 -.578E-03 -.224E-03 0.923E-02
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-.828E+01 0.565E+01 -.771E+03 0.826E+01 -.567E+01 0.770E+03 0.130E-01 0.333E-01 0.518E+00 -.284E-04 0.184E-03 0.897E-02
-.664E+01 -.138E+02 -.771E+03 0.664E+01 0.138E+02 0.770E+03 0.220E-02 0.341E-01 0.479E+00 -.505E-03 -.547E-03 0.892E-02
-.143E+01 -.133E+01 -.778E+03 0.139E+01 0.134E+01 0.778E+03 0.393E-01 -.817E-02 0.516E+00 -.464E-03 -.196E-03 0.902E-02
0.196E+01 -.175E+02 -.767E+03 -.199E+01 0.175E+02 0.766E+03 0.352E-01 0.489E-01 0.470E+00 0.207E-03 -.201E-03 0.895E-02
-.370E+01 0.483E+01 -.778E+03 0.367E+01 -.480E+01 0.778E+03 0.109E-01 -.236E-01 0.428E+00 0.607E-03 -.730E-04 0.908E-02
-.792E+01 0.530E+02 -.242E+04 0.823E+01 -.533E+02 0.242E+04 -.297E+00 0.222E+00 0.137E+01 0.236E-04 0.543E-03 0.304E-02
0.211E+02 0.694E+02 -.259E+04 -.211E+02 -.696E+02 0.258E+04 -.428E-01 0.255E+00 0.107E+01 -.861E-04 0.262E-03 0.328E-02
0.786E+02 0.659E+02 -.248E+04 -.792E+02 -.669E+02 0.248E+04 0.585E+00 0.114E+01 0.276E+01 -.102E-03 0.489E-03 0.296E-02
-.194E+02 0.666E+02 -.259E+04 0.194E+02 -.668E+02 0.258E+04 -.254E-01 0.164E+00 0.804E+00 0.445E-03 0.124E-03 0.302E-02
0.165E+02 -.935E+02 -.248E+04 -.161E+02 0.946E+02 0.248E+04 -.309E+00 -.888E+00 0.145E+01 -.145E-05 0.503E-04 0.280E-02
0.971E+01 -.271E+02 -.262E+04 -.976E+01 0.272E+02 0.262E+04 0.694E-01 -.573E-01 0.956E+00 0.386E-03 -.239E-03 0.281E-02
0.551E+02 -.399E+02 -.257E+04 -.554E+02 0.402E+02 0.257E+04 0.288E+00 -.260E+00 0.107E+01 0.253E-03 -.216E-03 0.285E-02
0.704E+01 0.595E+01 -.263E+04 -.707E+01 -.597E+01 0.263E+04 0.332E-01 0.212E-01 0.985E+00 0.233E-03 -.378E-03 0.301E-02
0.179E+02 0.254E+02 -.262E+04 -.180E+02 -.256E+02 0.262E+04 0.106E+00 0.229E+00 0.109E+01 -.401E-03 0.151E-03 0.297E-02
0.113E+02 0.148E+02 -.260E+04 -.115E+02 -.148E+02 0.260E+04 0.241E+00 0.700E-02 0.113E+01 -.400E-04 0.916E-04 0.278E-02
-.207E+02 0.191E+02 -.262E+04 0.207E+02 -.192E+02 0.262E+04 -.283E-01 0.171E-01 0.102E+01 0.397E-04 -.120E-04 0.275E-02
-.737E+02 0.204E+02 -.254E+04 0.739E+02 -.203E+02 0.254E+04 -.177E+00 -.423E-01 0.930E+00 0.129E-03 0.153E-03 0.271E-02
-.112E+02 -.178E+02 -.263E+04 0.112E+02 0.177E+02 0.263E+04 0.163E-02 0.620E-01 0.100E+01 -.334E-03 -.409E-03 0.294E-02
-.513E+02 -.791E+02 -.252E+04 0.513E+02 0.790E+02 0.252E+04 -.849E-01 0.122E+00 0.157E+00 -.184E-03 -.692E-04 0.267E-02
-.565E+01 -.499E+02 -.261E+04 0.573E+01 0.499E+02 0.261E+04 -.956E-01 -.432E-01 0.998E+00 -.285E-03 -.252E-03 0.269E-02
-.268E+02 -.283E+02 -.261E+04 0.267E+02 0.283E+02 0.261E+04 0.274E-01 -.123E-02 0.100E+01 -.733E-04 -.327E-03 0.273E-02
-.184E+02 0.561E+02 -.276E+03 0.180E+02 -.545E+02 0.275E+03 -.462E+00 0.110E+01 0.129E+00 -.930E-05 0.402E-04 -.217E-03
-.480E+02 -.658E+02 -.242E+03 0.534E+02 0.728E+02 0.234E+03 -.366E+01 -.525E+01 0.592E+01 -.298E-04 -.100E-04 -.197E-03
-.339E+02 0.242E+02 -.313E+03 0.398E+02 -.259E+02 0.315E+03 -.666E+01 0.158E+01 -.230E+01 -.233E-04 0.383E-04 -.242E-03
0.235E+02 -.857E+02 -.324E+03 -.241E+02 0.905E+02 0.326E+03 0.754E-01 -.655E+01 -.191E+01 0.349E-04 -.548E-04 -.270E-03
-.233E+02 -.332E+02 -.161E+04 0.113E+01 0.204E+02 0.161E+04 0.204E+02 0.793E+01 -.858E+01 -.139E-03 0.120E-03 -.129E-02
0.171E+03 0.291E+02 -.184E+04 -.201E+03 -.526E+02 0.183E+04 0.311E+02 0.250E+02 0.115E+02 0.149E-03 0.100E-03 -.156E-02
-.317E+03 0.102E+03 -.160E+04 0.356E+03 -.114E+03 0.159E+04 -.393E+02 0.124E+02 0.727E+01 -.297E-03 0.125E-03 -.165E-02
0.183E+03 -.177E+03 -.164E+04 -.206E+03 0.194E+03 0.165E+04 0.264E+02 -.182E+02 -.289E+01 0.160E-03 -.150E-03 -.179E-02
0.321E+02 0.109E+03 -.172E+04 -.363E+02 -.123E+03 0.173E+04 0.180E+01 0.151E+02 -.118E+02 -.186E-03 0.158E-03 -.172E-02
-----------------------------------------------------------------------------------------------
-.299E+02 -.338E+02 -.274E-01 -.227E-12 0.568E-13 -.221E-10 0.299E+02 0.338E+02 -.338E+00 -.335E-03 0.346E-03 0.369E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02596 6.37460 0.03186 -0.005906 0.009549 -0.166975
9.64002 8.77475 0.03146 -0.003248 -0.003745 -0.186586
8.25440 6.37446 0.03210 0.004253 0.005992 -0.157373
6.86857 8.77510 0.03112 0.004300 0.009657 -0.190000
12.41170 3.97382 0.03187 -0.005374 -0.004633 -0.159420
11.02592 1.57365 0.03136 -0.003469 0.002859 -0.181220
9.64021 3.97403 0.03135 0.001398 0.000300 -0.185615
2.71057 1.57359 0.03166 -0.006568 0.003073 -0.164250
15.18359 8.77514 0.03185 -0.001993 0.011730 -0.163111
13.79759 6.37463 0.03182 -0.006317 0.009583 -0.165873
12.41176 8.77480 0.03164 -0.005213 0.002474 -0.176626
5.48251 6.37451 0.03195 0.001435 0.006644 -0.157738
8.25446 1.57346 0.03153 0.005361 -0.005582 -0.176963
6.86861 3.97400 0.03199 0.006436 -0.000053 -0.155609
5.48267 1.57358 0.03195 0.002623 -0.002526 -0.160082
4.09667 3.97401 0.03164 -0.000816 -0.000597 -0.173547
12.41179 7.17400 2.30434 -0.005547 -0.018224 0.131792
11.02617 4.77405 2.30401 0.008761 -0.006271 0.122236
9.64022 7.17436 2.30508 0.000300 -0.003224 0.160840
13.79899 4.77398 2.30600 0.043160 -0.012990 0.185991
11.02566 9.57457 2.30429 -0.017857 -0.011790 0.128046
4.09687 2.37459 2.30554 0.010861 0.030507 0.179977
8.25468 9.57478 2.30370 0.013597 -0.000145 0.106855
12.41345 2.37462 2.30583 0.065012 0.028988 0.192575
8.25379 4.77431 2.30466 -0.017469 0.012212 0.139154
6.86820 7.17412 2.30485 -0.002206 -0.014383 0.150910
5.48172 4.77393 2.30639 -0.023790 -0.006239 0.194201
15.18368 7.17293 2.30515 0.007311 -0.052259 0.151400
9.64019 2.37352 2.30412 0.010995 -0.009466 0.128660
13.79775 9.57473 2.30443 0.001919 -0.003767 0.140113
6.86721 2.37420 2.30518 -0.046134 0.015830 0.153280
16.56947 9.57402 2.30453 0.010789 -0.028463 0.137725
5.47933 3.17037 4.57099 0.003585 -0.002569 0.003728
4.09962 5.56606 4.57414 -0.019310 0.034559 -0.092692
2.71891 3.17163 4.57398 0.071138 0.011568 0.143896
12.41053 5.56662 4.55726 -0.004399 -0.003808 0.046598
6.87200 0.76896 4.55606 0.004919 0.009188 0.074640
11.02676 7.96768 4.55812 0.000180 0.006720 0.047139
4.09613 0.76537 4.55705 0.011118 0.001390 0.051529
13.79898 7.96969 4.55454 0.004831 0.008826 0.044601
9.63962 5.56510 4.55997 -0.001070 -0.014677 0.067053
8.25700 3.16660 4.55373 0.006239 -0.015944 0.051811
6.86828 5.56984 4.56666 0.021961 -0.042811 0.020057
11.02710 3.16543 4.55632 -0.007739 0.011292 0.065326
8.25337 7.96853 4.55791 0.000193 0.013153 0.036587
1.32265 0.76856 4.55395 0.003061 0.000582 0.063379
5.48112 7.96776 4.56006 0.005973 0.011266 0.041548
9.64118 0.76904 4.55980 -0.022519 0.006554 0.080340
6.89089 3.95036 6.85067 0.012682 -0.040394 -0.017974
5.48647 1.54222 6.85460 -0.024678 0.031612 0.013972
4.08902 3.95167 6.88914 0.006227 0.189563 -0.049939
8.25756 1.55657 6.87204 0.007721 0.070252 0.198828
5.48895 6.38003 6.86064 0.116020 0.098082 -0.293163
15.17941 8.76882 6.85852 0.026569 -0.029491 0.018083
13.78014 6.37214 6.85006 -0.012715 0.034413 -0.118843
12.41051 8.76048 6.86088 0.001481 0.006544 -0.025579
2.70514 1.54563 6.85615 0.008241 0.011904 0.019899
12.39849 3.95977 6.85854 0.009235 0.006328 0.008138
11.02678 1.55894 6.86362 0.001068 -0.000980 -0.039780
9.64706 3.95863 6.87096 -0.025421 0.002290 0.070188
9.64118 8.75622 6.86198 -0.002829 -0.002602 -0.018548
8.26722 6.36349 6.87210 -0.042155 0.004402 0.018409
6.87356 8.76443 6.85940 -0.016917 -0.029366 -0.002608
11.02427 6.36099 6.86452 -0.014636 -0.003169 -0.025789
7.93365 3.34655 9.36442 -0.865376 2.711175 -0.451028
7.79230 5.28771 9.12295 1.653631 1.825681 -1.167334
5.49424 4.60330 9.42747 -0.726083 -0.101099 -0.367043
4.55734 5.80660 9.38679 -0.479635 -1.670263 -0.651129
7.37133 4.70767 9.74862 -1.792707 -4.806146 -2.906309
4.55477 4.81431 9.11388 1.002036 1.493253 1.411358
8.91667 3.91715 11.15174 0.204944 0.849442 1.644951
6.25404 5.33710 11.53336 3.215673 -1.345179 0.994885
7.48042 4.25550 11.43884 -2.387144 0.693416 1.308053
-----------------------------------------------------------------------------------
total drift: 0.000421 -0.000447 0.003799
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -449.7066330202 eV
energy without entropy= -449.7064756869 energy(sigma->0) = -449.70658058
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.217 7.204 7.796
5 0.376 0.217 7.203 7.796
6 0.377 0.216 7.205 7.798
7 0.376 0.217 7.204 7.796
8 0.376 0.217 7.204 7.796
9 0.376 0.217 7.204 7.797
10 0.376 0.217 7.203 7.796
11 0.376 0.217 7.203 7.796
12 0.376 0.217 7.203 7.796
13 0.376 0.216 7.204 7.797
14 0.376 0.217 7.203 7.796
15 0.376 0.217 7.203 7.796
16 0.377 0.216 7.203 7.796
17 0.367 0.277 7.198 7.841
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.199 7.841
21 0.367 0.276 7.199 7.842
22 0.366 0.275 7.199 7.841
23 0.367 0.276 7.199 7.842
24 0.367 0.276 7.198 7.841
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.199 7.841
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.200 7.841
29 0.367 0.277 7.196 7.840
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.200 7.842
32 0.367 0.277 7.197 7.841
33 0.365 0.273 7.196 7.834
34 0.365 0.271 7.200 7.836
35 0.366 0.275 7.189 7.829
36 0.365 0.273 7.198 7.836
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.197 7.835
39 0.365 0.273 7.197 7.836
40 0.366 0.273 7.198 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.273 7.198 7.837
43 0.365 0.272 7.198 7.836
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.837
46 0.366 0.273 7.197 7.836
47 0.366 0.274 7.195 7.835
48 0.366 0.273 7.198 7.837
49 0.371 0.217 7.217 7.805
50 0.374 0.213 7.206 7.794
51 0.352 0.218 7.194 7.764
52 0.373 0.216 7.200 7.790
53 0.368 0.211 7.222 7.801
54 0.375 0.215 7.203 7.792
55 0.375 0.212 7.212 7.799
56 0.376 0.215 7.200 7.792
57 0.375 0.213 7.204 7.792
58 0.375 0.213 7.205 7.792
59 0.375 0.214 7.202 7.791
60 0.374 0.216 7.203 7.793
61 0.376 0.215 7.201 7.792
62 0.379 0.219 7.208 7.807
63 0.375 0.215 7.201 7.791
64 0.376 0.215 7.201 7.792
65 0.650 0.134 0.056 0.840
66 1.171 0.702 0.375 2.248
67 1.120 0.629 0.327 2.076
68 1.100 0.550 0.307 1.957
69 0.153 0.634 0.000 0.787
70 0.149 0.632 0.000 0.780
71 0.156 0.621 0.000 0.777
72 0.157 0.609 0.000 0.766
73 0.535 0.637 0.099 1.271
--------------------------------------------------
tot 28.89 20.83 462.03 511.76
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): 7017.492
User time (sec): 5643.246
System time (sec): 1374.247
Elapsed time (sec): 7030.343
Maximum memory used (kb): 216216.
Average memory used (kb): N/A
Minor page faults: 547866
Major page faults: 8
Voluntary context switches: 3857