./iterations/neb0_image02_iter37_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.20 12:14:43
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.412 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.162 0.914 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80
26 2.80
5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 6 2.77 13 2.77 18 2.80 25 2.80
29 2.80
8 0.162 0.164 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 28 2.80 32 2.80
30 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.79 17 2.79
20 2.80
11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.79
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.412 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.79 31 2.80
22 2.80
16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.79 20 2.80
22 2.80
17 0.745 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 18 2.77 21 2.77 28 2.77 30 2.77
20 2.77 10 2.79 1 2.80 11 2.80
18 0.745 0.497 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 44 2.77 25 2.77 19 2.77 24 2.77
20 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 18 2.77 23 2.77 25 2.77
41 2.77 3 2.80 1 2.80 2 2.80
20 0.996 0.496 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.495 0.997 0.080- 39 2.77 23 2.77 38 2.77 30 2.77 19 2.77 17 2.77 31 2.77 37 2.77
22 2.77 15 2.79 11 2.80 2 2.80
22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 33 2.77 24 2.77 20 2.77 35 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.81
23 0.245 0.997 0.079- 39 2.77 21 2.77 24 2.77 45 2.77 46 2.77 19 2.77 32 2.77 26 2.77
22 2.77 8 2.79 4 2.80 2 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 32 2.78
29 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.77 42 2.77 29 2.77 31 2.77 26 2.77 27 2.77 18 2.77
19 2.77 14 2.80 7 2.80 3 2.80
26 0.246 0.747 0.080- 43 2.76 47 2.76 45 2.76 19 2.77 25 2.77 32 2.77 27 2.77 28 2.77
23 2.77 3 2.79 12 2.79 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 47 2.77 20 2.77 27 2.77 17 2.77 26 2.77 32 2.78
30 2.78 12 2.79 10 2.79 9 2.80
29 0.745 0.247 0.080- 42 2.76 44 2.76 18 2.77 25 2.77 48 2.77 30 2.77 32 2.77 31 2.77
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77
28 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 33 2.77 37 2.77 21 2.77 30 2.77
29 2.77 15 2.80 14 2.80 13 2.80
32 0.995 0.997 0.080- 47 2.75 46 2.77 48 2.77 26 2.77 29 2.77 23 2.77 30 2.77 28 2.78
24 2.78 9 2.80 6 2.80 4 2.80
33 0.329 0.330 0.158- 49 2.75 22 2.77 35 2.77 37 2.77 31 2.77 34 2.77 42 2.77 43 2.77
27 2.78 39 2.78 50 2.81 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.77 33 2.77 40 2.78 53 2.78 36 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.080 0.330 0.158- 34 2.77 33 2.77 22 2.77 39 2.77 36 2.77 46 2.78 24 2.78 44 2.78
51 2.78 20 2.78 58 2.79 57 2.80
36 0.829 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 38 2.77 35 2.77 34 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 33 2.77 48 2.77 31 2.77 21 2.77 39 2.77
38 2.77 50 2.80 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.77
41 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 22 2.76 45 2.77 21 2.77 23 2.77 38 2.77 46 2.77 35 2.77 37 2.77
33 2.78 50 2.80 57 2.80 61 2.80
40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.579 0.158- 43 2.76 36 2.77 25 2.77 18 2.77 42 2.77 44 2.77 19 2.77 38 2.78
45 2.78 62 2.79 60 2.80 64 2.80
42 0.580 0.329 0.157- 29 2.76 48 2.76 31 2.76 37 2.77 49 2.77 25 2.77 44 2.77 41 2.77
33 2.77 43 2.78 60 2.81 52 2.82
43 0.330 0.580 0.157- 25 2.75 26 2.76 41 2.76 27 2.76 45 2.77 53 2.77 33 2.77 42 2.78
49 2.78 34 2.78 47 2.78 62 2.82
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.76 48 2.77 36 2.77 42 2.77 18 2.77 41 2.77
35 2.78 60 2.79 58 2.80 59 2.81
45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 46 2.77 23 2.77 47 2.77 38 2.77
41 2.78 62 2.79 63 2.80 61 2.80
46 0.079 0.080 0.157- 24 2.76 44 2.76 32 2.77 47 2.77 45 2.77 39 2.77 23 2.77 48 2.77
35 2.78 57 2.80 59 2.80 63 2.80
47 0.078 0.830 0.157- 53 2.75 32 2.75 26 2.76 28 2.77 48 2.77 46 2.77 45 2.77 40 2.77
34 2.78 43 2.78 63 2.81 54 2.81
48 0.829 0.080 0.158- 42 2.76 47 2.77 44 2.77 32 2.77 40 2.77 30 2.77 29 2.77 37 2.77
46 2.77 59 2.80 54 2.80 52 2.80
49 0.413 0.412 0.235- 65 2.70 33 2.75 42 2.77 52 2.78 43 2.78 50 2.78 60 2.79 51 2.79
53 2.80 62 2.81
50 0.413 0.161 0.237- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.78 39 2.80 37 2.80 51 2.81
33 2.81
51 0.160 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.78 49 2.79 53 2.80 50 2.81 34 2.81
33 2.81
52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.162 0.666 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 34 2.78 62 2.79 55 2.80
49 2.80 51 2.80
54 0.912 0.913 0.237- 52 2.75 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.664 0.236- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 34 2.80
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.163 0.161 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.78 35 2.80 46 2.80
39 2.80
58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 35 2.79 44 2.80
36 2.81
59 0.913 0.162 0.237- 60 2.76 54 2.77 52 2.77 63 2.77 58 2.77 57 2.77 48 2.80 46 2.80
44 2.81
60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 52 2.78 44 2.79 49 2.79 62 2.79 41 2.80
42 2.81
61 0.413 0.912 0.237- 62 2.74 50 2.76 63 2.77 57 2.77 56 2.77 64 2.77 38 2.80 45 2.80
39 2.80
62 0.414 0.665 0.236- 66 2.47 61 2.74 64 2.74 63 2.77 41 2.79 53 2.79 45 2.79 60 2.79
49 2.81 43 2.82
63 0.163 0.913 0.237- 53 2.75 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 45 2.80 46 2.80
47 2.81
64 0.662 0.662 0.237- 62 2.74 55 2.76 60 2.76 58 2.77 61 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.532 0.388 0.318- 69 0.97 66 1.55 49 2.70
66 0.444 0.549 0.311- 69 0.99 65 1.55 62 2.47
67 0.256 0.486 0.324- 70 0.99 68 1.55
68 0.108 0.616 0.322- 70 0.98 67 1.55 53 2.74
69 0.436 0.464 0.315- 65 0.97 66 0.99
70 0.158 0.514 0.319- 68 0.98 67 0.99
71 0.585 0.418 0.388-
72 0.322 0.544 0.400-
73 0.457 0.421 0.401-
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)
0.661669180 0.663607320 0.000710100
0.411823570 0.913460630 0.000515560
0.411872540 0.663647910 0.000797950
0.161800640 0.913560840 0.000643390
0.911979360 0.413354710 0.000786590
0.911971380 0.163446760 0.000834470
0.661886110 0.413529450 0.000700290
0.161796870 0.163732140 0.000737280
0.911803830 0.913576270 0.000786920
0.911636100 0.663546540 0.000712360
0.661799250 0.913441720 0.000673990
0.161833910 0.663605520 0.000769560
0.661968910 0.163340880 0.000776250
0.411926710 0.413443100 0.000741550
0.411778940 0.163400280 0.000820820
0.161812240 0.413392020 0.000775570
0.745246660 0.746486290 0.079645990
0.745335530 0.496556550 0.079647490
0.495341790 0.746650860 0.079776070
0.995604150 0.496420470 0.079777930
0.495294430 0.996572190 0.079659950
0.245571650 0.247039130 0.080098120
0.245423910 0.996827310 0.079484060
0.995943960 0.246944040 0.079973170
0.495381030 0.496495480 0.079685570
0.245506540 0.746513810 0.079652030
0.245448570 0.496456960 0.079621680
0.995359600 0.746302080 0.079569730
0.745346770 0.246681750 0.079734730
0.745111370 0.996727930 0.079760160
0.495020670 0.246772820 0.079759650
0.995437000 0.996589760 0.079755960
0.329147030 0.329829590 0.157820250
0.078772020 0.579620940 0.157100770
0.079645150 0.329693030 0.158127320
0.828530940 0.579110110 0.157240450
0.578907610 0.079702870 0.157572390
0.578925090 0.829510150 0.157369120
0.328991610 0.079185890 0.157418180
0.828640860 0.830150210 0.157149460
0.579075430 0.579018790 0.157551680
0.579819640 0.328700800 0.157220640
0.329563470 0.579805720 0.156973130
0.829475090 0.329021190 0.157318420
0.328565280 0.829885150 0.157246080
0.078872950 0.079754060 0.157401500
0.078367600 0.830494680 0.157070840
0.828835390 0.079816820 0.157541220
0.413030080 0.411531640 0.234876300
0.412946610 0.160518530 0.236649140
0.160034600 0.413731520 0.236794240
0.663451110 0.161317470 0.237083710
0.161762860 0.665637350 0.234612040
0.911911650 0.912909710 0.236685160
0.909958190 0.663905290 0.235509970
0.662151700 0.912441970 0.236557960
0.162743750 0.161365520 0.236674350
0.911644540 0.412242130 0.236668740
0.912673870 0.162015640 0.236640600
0.664664990 0.411829510 0.236405430
0.412660430 0.911999250 0.236577110
0.413549100 0.664699790 0.236313230
0.162785500 0.912843960 0.236580130
0.662236980 0.662130520 0.236667480
0.531520690 0.388309680 0.318032280
0.444377540 0.548765660 0.311337470
0.255906720 0.486370360 0.323911090
0.107961870 0.615688260 0.322320960
0.436311720 0.464154540 0.315075100
0.157587030 0.513956830 0.318697950
0.585302680 0.417873910 0.388180500
0.321883270 0.543553120 0.400179100
0.457238370 0.421103730 0.401244970
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)
0.66166918 0.66360732 0.00071010
0.41182357 0.91346063 0.00051556
0.41187254 0.66364791 0.00079795
0.16180064 0.91356084 0.00064339
0.91197936 0.41335471 0.00078659
0.91197138 0.16344676 0.00083447
0.66188611 0.41352945 0.00070029
0.16179687 0.16373214 0.00073728
0.91180383 0.91357627 0.00078692
0.91163610 0.66354654 0.00071236
0.66179925 0.91344172 0.00067399
0.16183391 0.66360552 0.00076956
0.66196891 0.16334088 0.00077625
0.41192671 0.41344310 0.00074155
0.41177894 0.16340028 0.00082082
0.16181224 0.41339202 0.00077557
0.74524666 0.74648629 0.07964599
0.74533553 0.49655655 0.07964749
0.49534179 0.74665086 0.07977607
0.99560415 0.49642047 0.07977793
0.49529443 0.99657219 0.07965995
0.24557165 0.24703913 0.08009812
0.24542391 0.99682731 0.07948406
0.99594396 0.24694404 0.07997317
0.49538103 0.49649548 0.07968557
0.24550654 0.74651381 0.07965203
0.24544857 0.49645696 0.07962168
0.99535960 0.74630208 0.07956973
0.74534677 0.24668175 0.07973473
0.74511137 0.99672793 0.07976016
0.49502067 0.24677282 0.07975965
0.99543700 0.99658976 0.07975596
0.32914703 0.32982959 0.15782025
0.07877202 0.57962094 0.15710077
0.07964515 0.32969303 0.15812732
0.82853094 0.57911011 0.15724045
0.57890761 0.07970287 0.15757239
0.57892509 0.82951015 0.15736912
0.32899161 0.07918589 0.15741818
0.82864086 0.83015021 0.15714946
0.57907543 0.57901879 0.15755168
0.57981964 0.32870080 0.15722064
0.32956347 0.57980572 0.15697313
0.82947509 0.32902119 0.15731842
0.32856528 0.82988515 0.15724608
0.07887295 0.07975406 0.15740150
0.07836760 0.83049468 0.15707084
0.82883539 0.07981682 0.15754122
0.41303008 0.41153164 0.23487630
0.41294661 0.16051853 0.23664914
0.16003460 0.41373152 0.23679424
0.66345111 0.16131747 0.23708371
0.16176286 0.66563735 0.23461204
0.91191165 0.91290971 0.23668516
0.90995819 0.66390529 0.23550997
0.66215170 0.91244197 0.23655796
0.16274375 0.16136552 0.23667435
0.91164454 0.41224213 0.23666874
0.91267387 0.16201564 0.23664060
0.66466499 0.41182951 0.23640543
0.41266043 0.91199925 0.23657711
0.41354910 0.66469979 0.23631323
0.16278550 0.91284396 0.23658013
0.66223698 0.66213052 0.23666748
0.53152069 0.38830968 0.31803228
0.44437754 0.54876566 0.31133747
0.25590672 0.48637036 0.32391109
0.10796187 0.61568826 0.32232096
0.43631172 0.46415454 0.31507510
0.15758703 0.51395683 0.31869795
0.58530268 0.41787391 0.38818050
0.32188327 0.54355312 0.40017910
0.45723837 0.42110373 0.40124497
position of ions in cartesian coordinates (Angst):
11.01453314 6.37164994 0.02063012
9.62956921 8.77062564 0.01497826
8.24528796 6.37203967 0.02318237
6.85814568 8.77158781 0.01869203
12.40243422 3.96884036 0.02285234
11.01699367 1.56934004 0.02424337
9.63064421 3.97051813 0.02034511
2.70146643 1.57208013 0.02141976
15.17344103 8.77173596 0.02286192
13.78555427 6.37106636 0.02069578
12.40091957 8.77044407 0.01958103
5.47289987 6.37163266 0.02235757
8.24465453 1.56832343 0.02255193
6.85889084 3.96968904 0.02154382
5.47115281 1.56889376 0.02384680
4.08561375 3.96919859 0.02253218
12.40058362 7.16741540 2.31390807
11.01609605 4.76770587 2.31395165
9.63082578 7.16899553 2.31768721
13.79004468 4.76639929 2.31774125
11.01572695 9.56862432 2.31431364
4.09207706 2.37195524 2.32704354
8.24685191 9.57107386 2.30920361
12.41085215 2.37104223 2.32341344
8.24453715 4.76711950 2.31505797
6.86016780 7.16767964 2.31408355
5.47334760 4.76674965 2.31320181
15.17253943 7.16564671 2.31169253
9.63105236 2.36852384 2.31648618
13.78628554 9.57011966 2.31722499
6.85621694 2.36939825 2.31721017
16.56085465 9.56879302 2.31710297
5.47761361 3.16687087 4.58505884
4.08643680 5.56525165 4.56415621
2.71065438 3.16555968 4.59397996
12.39610666 5.56034689 4.56821425
6.86011918 0.76527002 4.57785791
11.01683169 7.96457203 4.57195242
4.08645981 0.76030622 4.57337774
13.78895342 7.97071759 4.56557077
9.62991232 5.55947008 4.57725623
8.25053819 3.15603275 4.56763872
6.86796066 5.56702582 4.56044796
11.02021908 3.15910898 4.57047947
8.24319649 7.96817261 4.56837782
1.31656905 0.76576152 4.57289314
5.47265891 7.97402503 4.56328667
9.63167498 0.76636412 4.57695234
6.86052771 3.95133609 6.82372291
5.46812382 1.54122453 6.87522818
4.06778723 3.97245832 6.87944369
8.24987086 1.54889559 6.88785349
5.48337550 6.39114135 6.81604552
15.17094138 8.76533596 6.87627465
13.76894017 6.37451091 6.84213255
12.39928508 8.76084493 6.87257919
2.69884516 1.54935694 6.87596060
12.39255457 3.95815788 6.87579761
11.01684876 1.55559909 6.87498008
9.65202984 3.95419610 6.86814782
9.63074631 8.75659414 6.87313554
8.26970686 6.38213934 6.86546919
6.86509073 8.76470466 6.87322328
11.01264172 6.35747040 6.87576101
8.04549141 3.72836959 9.23960465
7.96882369 5.26899355 9.04510428
5.53338150 4.66990279 9.41039826
4.60999909 5.91155334 9.36420115
7.41036129 4.45659679 9.15369144
4.59624520 4.93477529 9.25894397
8.80565473 4.01223162 11.27757960
6.58184660 5.21894515 11.62616787
7.40372297 4.04324286 11.65713396
--------------------------------------------------------------------------------------------------------
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 4647 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4227802E+04 (-0.2538704E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14417.510935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851541
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403517.08404470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87889061
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00073459
eigenvalues EBANDS = 2468.63415987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.80183225 eV
energy without entropy = 4227.80256683 energy(sigma->0) = 4227.80207711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4331978E+04 (-0.3926960E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14417.510935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851541
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403517.08404470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87889061
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00311655
eigenvalues EBANDS = -1863.34809555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.17657204 eV
energy without entropy = -104.17968859 energy(sigma->0) = -104.17761089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3225298E+03 (-0.3013791E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14417.510935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851541
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403517.08404470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87889061
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01002882
eigenvalues EBANDS = -2185.88480488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.70636910 eV
energy without entropy = -426.71639791 energy(sigma->0) = -426.70971204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8492257E+01 (-0.8393957E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14417.510935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851541
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403517.08404470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87889061
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01209096
eigenvalues EBANDS = -2194.37912422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19862630 eV
energy without entropy = -435.21071726 energy(sigma->0) = -435.20265662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.2909000E+00 (-0.2901227E+00)
number of electron 674.0000011 magnetization 69.8799031
augmentation part 188.3751997 magnetization 53.5797236
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14417.510935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10001E+02 rms(broyden)= 0.10001E+02
rms(prec ) = 0.10076E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851541
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403517.08404470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87889061
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01233698
eigenvalues EBANDS = -2194.67027024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.48952629 eV
energy without entropy = -435.50186328 energy(sigma->0) = -435.49363862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4672439E+02 (-0.1101986E+02)
number of electron 674.0000012 magnetization 67.1059853
augmentation part 199.3875909 magnetization 50.3867776
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.782002 electrons x Angstroem
Tr[quadrupol] -14404.038058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017890 eV
added-field ion interaction 6.569585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72415E+01 rms(broyden)= 0.72409E+01
rms(prec ) = 0.77450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.20396539
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -402679.59414940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03047721
PAW double counting = 52117.59985769 -50409.50960691
entropy T*S EENTRO = 0.01809916
eigenvalues EBANDS = -2906.37689823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.76513315 eV
energy without entropy = -388.78323231 energy(sigma->0) = -388.77116620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11311
total energy-change (2. order) :-0.4013507E+03 (-0.4266614E+02)
number of electron 674.0000011 magnetization 65.5635448
augmentation part 182.1518761 magnetization 46.7919919
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.401656 electrons x Angstroem
Tr[quadrupol] -14422.476360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.198899 eV
added-field ion interaction -130.180418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14729E+02 rms(broyden)= 0.14729E+02
rms(prec ) = 0.19692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
1.0722 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1222.27295400
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403510.35087730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.48503983
PAW double counting = 56130.81181413 -54456.25859535
entropy T*S EENTRO = -0.00362673
eigenvalues EBANDS = -2297.93562496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -790.11579444 eV
energy without entropy = -790.11216771 energy(sigma->0) = -790.11458553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10022
total energy-change (2. order) : 0.2933886E+03 (-0.1104187E+02)
number of electron 674.0000011 magnetization 62.7757945
augmentation part 195.9032151 magnetization 50.6614962
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.051860 electrons x Angstroem
Tr[quadrupol] -14421.356984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.123167 eV
added-field ion interaction 60.091310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90907E+01 rms(broyden)= 0.90903E+01
rms(prec ) = 0.10250E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6312
1.4034 0.3247 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.62041386
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403274.64972075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.25305639
PAW double counting = 58111.92646024 -56461.86479740
entropy T*S EENTRO = -0.01540565
eigenvalues EBANDS = -2406.86028212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.72715348 eV
energy without entropy = -496.71174782 energy(sigma->0) = -496.72201826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.7691075E+02 (-0.6767050E+01)
number of electron 674.0000012 magnetization 60.1303719
augmentation part 199.8304029 magnetization 49.3866859
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.613951 electrons x Angstroem
Tr[quadrupol] -14401.196371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011027 eV
added-field ion interaction -12.484946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58611E+01 rms(broyden)= 0.58606E+01
rms(prec ) = 0.79310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
1.7093 0.6467 0.3807 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.15629751
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -402660.73266563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.31492886
PAW double counting = 60839.64931151 -59218.73558267
entropy T*S EENTRO = -0.02219307
eigenvalues EBANDS = -2847.30962619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.81640773 eV
energy without entropy = -419.79421466 energy(sigma->0) = -419.80901004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) : 0.4517864E+02 (-0.3783191E+01)
number of electron 674.0000012 magnetization 58.0636309
augmentation part 200.3308817 magnetization 42.2552666
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.582599 electrons x Angstroem
Tr[quadrupol] -14422.739891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.073272 eV
added-field ion interaction -51.070283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30701E+01 rms(broyden)= 0.30700E+01
rms(prec ) = 0.41390E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
1.8883 0.6107 0.6107 0.3715 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.50871531
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403182.81030295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38517837
PAW double counting = 61310.61983425 -59683.45975554
entropy T*S EENTRO = 0.01295747
eigenvalues EBANDS = -2250.75751221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.63776335 eV
energy without entropy = -374.65072082 energy(sigma->0) = -374.64208251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10384
total energy-change (2. order) :-0.1670745E+02 (-0.2014138E+01)
number of electron 674.0000012 magnetization 56.5019120
augmentation part 200.4827941 magnetization 40.9956665
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.359429 electrons x Angstroem
Tr[quadrupol] -14429.044301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003779 eV
added-field ion interaction 13.743522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45077E+01 rms(broyden)= 0.45071E+01
rms(prec ) = 0.59706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6959
2.1703 0.6973 0.4625 0.4625 0.1262 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.39201396
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403275.03559951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23938848
PAW double counting = 61959.30224615 -60336.17246139
entropy T*S EENTRO = -0.01853178
eigenvalues EBANDS = -2234.91538823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.34521038 eV
energy without entropy = -391.32667860 energy(sigma->0) = -391.33903312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9947
total energy-change (2. order) : 0.1472413E+02 (-0.5633060E+00)
number of electron 674.0000012 magnetization 55.6747357
augmentation part 200.7214868 magnetization 40.3481437
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.494389 electrons x Angstroem
Tr[quadrupol] -14423.553512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007150 eV
added-field ion interaction 17.428936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28196E+01 rms(broyden)= 0.28195E+01
rms(prec ) = 0.35582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6569
2.0223 0.6350 0.6350 0.4556 0.4556 0.1260 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.07405657
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403168.67395168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69310706
PAW double counting = 62598.45348510 -60982.68180521
entropy T*S EENTRO = -0.00516635
eigenvalues EBANDS = -2322.34392591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.62107848 eV
energy without entropy = -376.61591213 energy(sigma->0) = -376.61935636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) : 0.2704584E+01 (-0.2824672E+00)
number of electron 674.0000012 magnetization 54.6944202
augmentation part 201.2055448 magnetization 38.6498214
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.579489 electrons x Angstroem
Tr[quadrupol] -14418.180336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009824 eV
added-field ion interaction 15.242095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20435E+01 rms(broyden)= 0.20434E+01
rms(prec ) = 0.26285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
2.0773 0.6316 0.6316 0.6031 0.1260 0.3805 0.3805 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.88454193
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403046.33388023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40369842
PAW double counting = 62259.40599685 -60640.40817199
entropy T*S EENTRO = 0.00155931
eigenvalues EBANDS = -2442.73336031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.91649408 eV
energy without entropy = -373.91805339 energy(sigma->0) = -373.91701385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.9346116E+00 (-0.1521547E+00)
number of electron 674.0000012 magnetization 52.9835476
augmentation part 201.1340549 magnetization 37.3237235
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.561014 electrons x Angstroem
Tr[quadrupol] -14415.182975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009208 eV
added-field ion interaction 19.777687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13215E+01 rms(broyden)= 0.13214E+01
rms(prec ) = 0.14324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
2.1426 0.7780 0.7780 0.6214 0.4052 0.4052 0.1260 0.2814 0.2200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.42075048
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -402987.08448053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.49890333
PAW double counting = 62382.81692009 -60764.78106839
entropy T*S EENTRO = -0.01409236
eigenvalues EBANDS = -2503.57116024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.85110566 eV
energy without entropy = -374.83701331 energy(sigma->0) = -374.84640821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.4771753E+01 (-0.1214217E+00)
number of electron 674.0000012 magnetization 50.9617349
augmentation part 201.0938818 magnetization 35.8133674
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.526709 electrons x Angstroem
Tr[quadrupol] -14412.176498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008116 eV
added-field ion interaction 15.425339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15444E+01 rms(broyden)= 0.15444E+01
rms(prec ) = 0.18455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6491
2.0574 0.8293 0.8293 0.6804 0.6804 0.4098 0.4098 0.1260 0.2451 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.06949440
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -402951.13150397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.13644299
PAW double counting = 62601.06132306 -60984.54256765
entropy T*S EENTRO = -0.01752370
eigenvalues EBANDS = -2535.06164585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.62285876 eV
energy without entropy = -379.60533506 energy(sigma->0) = -379.61701753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10631
total energy-change (2. order) :-0.2913246E+01 (-0.1425776E+00)
number of electron 674.0000012 magnetization 49.0018771
augmentation part 200.6300673 magnetization 33.4607063
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.340534 electrons x Angstroem
Tr[quadrupol] -14414.492767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003392 eV
added-field ion interaction 6.924899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12984E+01 rms(broyden)= 0.12983E+01
rms(prec ) = 0.15665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6654
1.9304 1.0817 1.0817 0.7157 0.7157 0.4431 0.3765 0.3765 0.1260 0.2764
0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.57377690
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403032.21524693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.48588156
PAW double counting = 62528.89899714 -60909.55699139
entropy T*S EENTRO = -0.00600248
eigenvalues EBANDS = -2449.57964145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53610470 eV
energy without entropy = -382.53010222 energy(sigma->0) = -382.53410387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10849
total energy-change (2. order) :-0.3482476E+01 (-0.1425310E+00)
number of electron 674.0000012 magnetization 45.8221104
augmentation part 200.2642079 magnetization 30.6073878
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.171207 electrons x Angstroem
Tr[quadrupol] -14417.114552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000858 eV
added-field ion interaction 2.970745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95745E+00 rms(broyden)= 0.95743E+00
rms(prec ) = 0.11123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
1.8595 1.8595 1.1302 0.6891 0.6891 0.6764 0.3768 0.3768 0.1260 0.2778
0.2378 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.62215815
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403107.56206839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.83132978
PAW double counting = 62441.61890018 -60820.17208725
entropy T*S EENTRO = -0.00538783
eigenvalues EBANDS = -2373.21454742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.01858082 eV
energy without entropy = -386.01319300 energy(sigma->0) = -386.01678488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11153
total energy-change (2. order) :-0.5127538E+01 (-0.1489344E+00)
number of electron 674.0000012 magnetization 43.5639107
augmentation part 200.1460443 magnetization 29.0074266
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.043995 electrons x Angstroem
Tr[quadrupol] -14418.662205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 1.944781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74332E+00 rms(broyden)= 0.74331E+00
rms(prec ) = 0.88405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
2.0360 2.0360 1.1068 0.6877 0.6877 0.7066 0.3950 0.3950 0.3963 0.1260
0.2579 0.2579 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59699543
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403149.15739732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12266098
PAW double counting = 62414.26412043 -60792.53475504
entropy T*S EENTRO = -0.00472186
eigenvalues EBANDS = -2332.29614338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.14611881 eV
energy without entropy = -391.14139695 energy(sigma->0) = -391.14454485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10654
total energy-change (2. order) :-0.3147173E+01 (-0.7571245E-01)
number of electron 674.0000012 magnetization 40.6259066
augmentation part 200.2404887 magnetization 26.7975256
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.053484 electrons x Angstroem
Tr[quadrupol] -14418.271552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 2.842954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76728E+00 rms(broyden)= 0.76727E+00
rms(prec ) = 0.95035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7382
2.2052 2.2052 0.9514 0.9514 0.7444 0.7444 0.5854 0.3907 0.3907 0.1260
0.3463 0.2690 0.2342 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49514088
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403135.05613016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.87560500
PAW double counting = 62390.74704872 -60769.47940575
entropy T*S EENTRO = -0.00969942
eigenvalues EBANDS = -2347.72897300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.29329179 eV
energy without entropy = -394.28359237 energy(sigma->0) = -394.29005865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11504
total energy-change (2. order) :-0.3530770E+01 (-0.1259390E+00)
number of electron 674.0000012 magnetization 38.9798647
augmentation part 200.3793102 magnetization 26.4255950
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.129246 electrons x Angstroem
Tr[quadrupol] -14417.690580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000489 eV
added-field ion interaction 7.255689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77955E+00 rms(broyden)= 0.77954E+00
rms(prec ) = 0.93332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
2.2248 2.2248 1.0246 1.0246 0.7608 0.7608 0.5183 0.5183 0.3815 0.3815
0.1260 0.2798 0.2469 0.2442 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.90747091
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403107.84256420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.44371072
PAW double counting = 62280.09715816 -60658.68184453
entropy T*S EENTRO = -0.01765705
eigenvalues EBANDS = -2380.59345734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.82406138 eV
energy without entropy = -397.80640434 energy(sigma->0) = -397.81817570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.1487003E+01 (-0.4076911E-01)
number of electron 674.0000012 magnetization 36.6865671
augmentation part 200.4041502 magnetization 24.8214520
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.166746 electrons x Angstroem
Tr[quadrupol] -14417.557394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000813 eV
added-field ion interaction 9.360906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75251E+00 rms(broyden)= 0.75251E+00
rms(prec ) = 0.89634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7464
2.4865 2.0634 1.2316 1.2316 0.7142 0.7142 0.6771 0.6771 0.3848 0.3848
0.1260 0.3248 0.2641 0.2527 0.1894 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.01236395
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403100.04667290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.45475499
PAW double counting = 62233.56029294 -60612.02779858
entropy T*S EENTRO = -0.02039787
eigenvalues EBANDS = -2391.10672883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.31106436 eV
energy without entropy = -399.29066649 energy(sigma->0) = -399.30426507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.2030359E+01 (-0.5673367E-01)
number of electron 674.0000012 magnetization 32.0630573
augmentation part 200.3747653 magnetization 21.0819662
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.189522 electrons x Angstroem
Tr[quadrupol] -14417.650414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001051 eV
added-field ion interaction 10.639529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75853E+00 rms(broyden)= 0.75852E+00
rms(prec ) = 0.90305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8423
3.5589 2.2649 1.4878 1.4878 0.7112 0.7112 0.7018 0.7018 0.5839 0.3866
0.3866 0.1260 0.3146 0.2665 0.2386 0.1897 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.29074921
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403099.83110499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.05127760
PAW double counting = 62192.24299555 -60570.61585724
entropy T*S EENTRO = -0.01637109
eigenvalues EBANDS = -2393.32623410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.34142311 eV
energy without entropy = -401.32505203 energy(sigma->0) = -401.33596608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12600
total energy-change (2. order) :-0.3237103E+01 (-0.1482117E+00)
number of electron 674.0000012 magnetization 27.4721336
augmentation part 200.2486043 magnetization 18.4066359
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.147327 electrons x Angstroem
Tr[quadrupol] -14418.633766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000635 eV
added-field ion interaction 7.391645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68665E+00 rms(broyden)= 0.68664E+00
rms(prec ) = 0.78519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
4.7110 2.3877 1.5481 1.5481 0.7223 0.7223 0.7235 0.7235 0.6656 0.3848
0.3848 0.1260 0.3606 0.2854 0.2685 0.2383 0.1896 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.04328118
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403118.15750915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.78503876
PAW double counting = 62079.42550079 -60457.18561976
entropy T*S EENTRO = -0.02221970
eigenvalues EBANDS = -2373.33012020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.57852613 eV
energy without entropy = -404.55630643 energy(sigma->0) = -404.57111956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12469
total energy-change (2. order) :-0.2992592E+01 (-0.1119337E+00)
number of electron 674.0000012 magnetization 25.7239017
augmentation part 200.1489058 magnetization 18.4599697
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.032576 electrons x Angstroem
Tr[quadrupol] -14420.254291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 1.537178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51796E+00 rms(broyden)= 0.51795E+00
rms(prec ) = 0.54281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8875
5.0305 2.4044 1.5799 1.5799 0.7258 0.7258 0.7467 0.7467 0.6077 0.3832
0.3832 0.1260 0.3436 0.2945 0.2945 0.2639 0.2382 0.1897 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.18941742
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403143.64500513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.44758000
PAW double counting = 61946.88785628 -60323.85572858
entropy T*S EENTRO = -0.02665708
eigenvalues EBANDS = -2343.43170344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.57111859 eV
energy without entropy = -407.54446150 energy(sigma->0) = -407.56223289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11036
total energy-change (2. order) :-0.1824501E+01 (-0.1789292E-01)
number of electron 674.0000012 magnetization 24.9092499
augmentation part 200.1045483 magnetization 18.4450600
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.048953 electrons x Angstroem
Tr[quadrupol] -14421.014925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -4.062674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48713E+00 rms(broyden)= 0.48713E+00
rms(prec ) = 0.50158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
5.0684 2.4131 1.5895 1.5895 0.7266 0.7266 0.7473 0.7473 0.5972 0.3827
0.3827 0.3349 0.2877 0.2877 0.1260 0.2638 0.2385 0.1897 0.2021 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58952657
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403154.76694591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84532391
PAW double counting = 61910.81633629 -60287.59834746
entropy T*S EENTRO = -0.02936105
eigenvalues EBANDS = -2327.11527385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39561954 eV
energy without entropy = -409.36625849 energy(sigma->0) = -409.38583252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) :-0.6360590E+00 (-0.4256864E-02)
number of electron 674.0000012 magnetization 24.8419845
augmentation part 200.0900293 magnetization 18.8046385
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.080639 electrons x Angstroem
Tr[quadrupol] -14421.295984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction -5.248763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48253E+00 rms(broyden)= 0.48253E+00
rms(prec ) = 0.49347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
4.9738 2.3388 1.5560 1.5560 0.7456 0.7256 0.7256 0.7551 0.7551 0.5134
0.5134 0.3850 0.3850 0.3948 0.1260 0.3155 0.2658 0.2382 0.1994 0.1897
0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.40331755
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403160.21718900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28517649
PAW double counting = 61899.36984504 -60276.10540870
entropy T*S EENTRO = -0.03018680
eigenvalues EBANDS = -2320.60035511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03167857 eV
energy without entropy = -410.00149178 energy(sigma->0) = -410.02161631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) :-0.8926154E-01 (-0.8200252E-03)
number of electron 674.0000012 magnetization 25.0603561
augmentation part 200.0877901 magnetization 19.0586427
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.075892 electrons x Angstroem
Tr[quadrupol] -14421.401711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -4.260506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47937E+00 rms(broyden)= 0.47937E+00
rms(prec ) = 0.48894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8278
4.9277 2.3117 1.5528 1.5528 1.0399 0.7263 0.7263 0.7515 0.7515 0.5387
0.5387 0.3856 0.3856 0.4024 0.1260 0.3155 0.2658 0.2381 0.2033 0.1896
0.1916 0.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39159616
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403160.59896029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.19978049
PAW double counting = 61898.28330636 -60275.01568357
entropy T*S EENTRO = -0.03025984
eigenvalues EBANDS = -2321.21384138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12094011 eV
energy without entropy = -410.09068028 energy(sigma->0) = -410.11085350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) : 0.3825413E-01 (-0.1306604E-03)
number of electron 674.0000012 magnetization 28.1696991
augmentation part 200.0881486 magnetization 22.0394496
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.063931 electrons x Angstroem
Tr[quadrupol] -14421.380227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction -3.207538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47077E+00 rms(broyden)= 0.47077E+00
rms(prec ) = 0.47829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9007
4.6963 2.9256 2.2283 1.4952 1.4952 0.7287 0.7287 0.7788 0.7788 0.7040
0.7040 0.5899 0.3859 0.3859 0.1260 0.3530 0.2854 0.2826 0.2573 0.2389
0.1896 0.1976 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.44461356
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403160.15798378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.23324468
PAW double counting = 61902.22648090 -60278.98633714
entropy T*S EENTRO = -0.03034215
eigenvalues EBANDS = -2322.67548401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.08268598 eV
energy without entropy = -410.05234383 energy(sigma->0) = -410.07257193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16389
total energy-change (2. order) : 0.6393978E+00 (-0.1722125E-01)
number of electron 674.0000012 magnetization 30.6542057
augmentation part 200.1100522 magnetization 22.6913575
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.009010 electrons x Angstroem
Tr[quadrupol] -14420.832654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.425160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40860E+00 rms(broyden)= 0.40859E+00
rms(prec ) = 0.41406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9898
5.2179 4.4748 2.2836 1.4792 1.4792 1.0492 1.0492 0.7229 0.7229 0.6337
0.6337 0.5535 0.5535 0.3856 0.3856 0.3820 0.1260 0.3080 0.2694 0.2619
0.2385 0.1896 0.1975 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07742831
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403156.98983916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91298971
PAW double counting = 61935.34516684 -60312.39207596
entropy T*S EENTRO = -0.02030082
eigenvalues EBANDS = -2329.23977909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.44328821 eV
energy without entropy = -409.42298739 energy(sigma->0) = -409.43652127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17320
total energy-change (2. order) :-0.6266618E+00 (-0.1945787E-01)
number of electron 674.0000012 magnetization 35.0276571
augmentation part 200.1166564 magnetization 25.7144379
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.062371 electrons x Angstroem
Tr[quadrupol] -14420.780606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 2.943161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59116E+00 rms(broyden)= 0.59114E+00
rms(prec ) = 0.69117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0329
6.0448 5.2002 2.3378 1.5008 1.5008 1.1227 1.1227 0.7225 0.7225 0.6513
0.6513 0.5690 0.5690 0.3858 0.3858 0.3828 0.1260 0.3087 0.2683 0.2683
0.2382 0.1896 0.1979 0.1979 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.59531844
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403159.29895670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96197115
PAW double counting = 61922.54373789 -60299.67695453
entropy T*S EENTRO = -0.00911149
eigenvalues EBANDS = -2330.04907672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06995002 eV
energy without entropy = -410.06083853 energy(sigma->0) = -410.06691286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17389
total energy-change (2. order) : 0.4819800E+00 (-0.2397562E-01)
number of electron 674.0000012 magnetization 30.0150822
augmentation part 200.1053010 magnetization 19.4815986
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.178408 electrons x Angstroem
Tr[quadrupol] -14419.958873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000931 eV
added-field ion interaction 7.886397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83090E+00 rms(broyden)= 0.83089E+00
rms(prec ) = 0.10125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9530
5.8603 3.9915 2.2828 1.4905 1.4905 1.1261 1.1261 0.7228 0.7228 0.6449
0.6449 0.5921 0.5921 0.3801 0.3858 0.3858 0.3737 0.1260 0.3075 0.2693
0.2660 0.2383 0.1896 0.1975 0.2131 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.53773648
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403152.86073670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.21050767
PAW double counting = 61948.65322775 -60326.13046011
entropy T*S EENTRO = -0.00333706
eigenvalues EBANDS = -2341.85802999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.58797002 eV
energy without entropy = -409.58463296 energy(sigma->0) = -409.58685766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16785
total energy-change (2. order) :-0.5143617E+00 (-0.3000061E-01)
number of electron 674.0000012 magnetization 21.1094571
augmentation part 200.0912096 magnetization 11.7964959
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.036039 electrons x Angstroem
Tr[quadrupol] -14421.507768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.378009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70411E+00 rms(broyden)= 0.70411E+00
rms(prec ) = 0.87661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9697
7.6494 2.1971 1.6738 1.6738 1.5715 1.5715 1.1788 1.1788 0.7240 0.7240
0.6872 0.6872 0.6093 0.6093 0.3859 0.3859 0.3655 0.3655 0.1260 0.3028
0.2723 0.2555 0.2389 0.1896 0.1976 0.2031 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.03024178
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403171.58560972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.46486158
PAW double counting = 61902.76166733 -60279.83973838
entropy T*S EENTRO = -0.01203264
eigenvalues EBANDS = -2316.78484365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10233175 eV
energy without entropy = -410.09029911 energy(sigma->0) = -410.09832087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17803
total energy-change (2. order) :-0.1475635E+01 (-0.1162714E+00)
number of electron 674.0000012 magnetization 16.5786260
augmentation part 200.0070770 magnetization 11.0215196
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.279733 electrons x Angstroem
Tr[quadrupol] -14425.110531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002289 eV
added-field ion interaction -10.696184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72268E+00 rms(broyden)= 0.72266E+00
rms(prec ) = 0.90019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
9.7816 1.8259 1.8259 2.1283 1.7334 1.7334 1.2468 1.2468 0.7254 0.7254
0.7594 0.7594 0.5591 0.5591 0.5315 0.3857 0.3857 0.3834 0.1260 0.3042
0.2857 0.2651 0.2539 0.2386 0.1896 0.1976 0.1941 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.95379734
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403218.19129093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99785168
PAW double counting = 61851.17803486 -60227.84382627
entropy T*S EENTRO = -0.01889763
eigenvalues EBANDS = -2258.51675749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57796650 eV
energy without entropy = -411.55906887 energy(sigma->0) = -411.57166729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17070
total energy-change (2. order) :-0.9086064E+00 (-0.2375724E-01)
number of electron 674.0000012 magnetization 10.3900382
augmentation part 199.9331865 magnetization 6.7626456
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.509400 electrons x Angstroem
Tr[quadrupol] -14427.162791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007591 eV
added-field ion interaction -13.398560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60967E+00 rms(broyden)= 0.60965E+00
rms(prec ) = 0.68960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
13.3922 2.1420 1.7275 1.7275 1.9271 1.9271 1.2209 1.2209 0.7256 0.7256
0.7856 0.7856 0.6004 0.5546 0.5546 0.3857 0.3857 0.4280 0.3573 0.1260
0.3022 0.2758 0.2697 0.2389 0.2509 0.1976 0.1896 0.1923 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.24612000
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403236.72119786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81464557
PAW double counting = 61840.19544585 -60216.82222856
entropy T*S EENTRO = -0.02123771
eigenvalues EBANDS = -2237.04124211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48657288 eV
energy without entropy = -412.46533516 energy(sigma->0) = -412.47949364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17251
total energy-change (2. order) :-0.1315259E+01 (-0.2801722E-01)
number of electron 674.0000012 magnetization 10.1121088
augmentation part 199.4752126 magnetization 8.4635628
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.737108 electrons x Angstroem
Tr[quadrupol] -14429.490308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015895 eV
added-field ion interaction -14.989404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70553E+00 rms(broyden)= 0.70437E+00
rms(prec ) = 0.78296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
13.3852 2.1410 1.9261 1.9261 1.7281 1.7281 1.2216 1.2216 0.7256 0.7256
0.7857 0.7857 0.6001 0.5546 0.5546 0.3857 0.3857 0.4280 0.3572 0.1260
0.3022 0.2757 0.2697 0.2389 0.2508 0.1976 0.1896 0.1923 0.1583 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.64697211
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403248.38926679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31568280
PAW double counting = 61792.14468890 -60168.67423103
entropy T*S EENTRO = 0.00063195
eigenvalues EBANDS = -2223.70943186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80183198 eV
energy without entropy = -413.80246392 energy(sigma->0) = -413.80204263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11727
total energy-change (2. order) :-0.5016287E+00 (-0.8078347E-03)
number of electron 674.0000012 magnetization 8.0613402
augmentation part 199.7518927 magnetization 6.4477009
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.701715 electrons x Angstroem
Tr[quadrupol] -14428.264009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014405 eV
added-field ion interaction -39.393438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55502E+00 rms(broyden)= 0.55484E+00
rms(prec ) = 0.59752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1384
14.6191 2.1217 1.9484 1.9484 1.7224 1.7224 1.2097 1.2097 0.7267 0.7267
0.7861 0.7861 0.6134 0.5573 0.5573 0.4755 0.3858 0.3858 0.3550 0.1260
0.3008 0.2882 0.2730 0.2520 0.2391 0.1896 0.1974 0.1949 0.0594 0.1582
0.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.24442753
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403246.58260142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77251567
PAW double counting = 61788.97006014 -60165.48928297
entropy T*S EENTRO = 0.00448987
eigenvalues EBANDS = -2201.08619148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30346070 eV
energy without entropy = -414.30795057 energy(sigma->0) = -414.30495732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15243
total energy-change (2. order) :-0.6709058E+00 (-0.5023658E-02)
number of electron 674.0000012 magnetization 6.2607808
augmentation part 199.2202349 magnetization 5.4415116
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.745496 electrons x Angstroem
Tr[quadrupol] -14428.293108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016259 eV
added-field ion interaction -55.196881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88053E+00 rms(broyden)= 0.87955E+00
rms(prec ) = 0.10155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
15.4059 2.1104 1.9857 1.9857 1.6867 1.6867 1.1899 1.1899 0.8067 0.8067
0.7269 0.7269 0.6166 0.5833 0.5833 0.4976 0.3859 0.3859 0.3342 0.3118
0.3118 0.1260 0.2733 0.2552 0.2396 0.2193 0.2193 0.1974 0.1896 0.1920
0.1583 0.0344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.43913090
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403257.06676529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35293102
PAW double counting = 61772.63557093 -60149.21451766
entropy T*S EENTRO = 0.01352344
eigenvalues EBANDS = -2174.99736183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97436654 eV
energy without entropy = -414.98788998 energy(sigma->0) = -414.97887435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13780
total energy-change (2. order) : 0.4370129E+00 (-0.1965397E-02)
number of electron 674.0000012 magnetization 5.7081826
augmentation part 199.2395010 magnetization 5.2546986
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.780705 electrons x Angstroem
Tr[quadrupol] -14428.197196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017831 eV
added-field ion interaction -64.791704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84407E+00 rms(broyden)= 0.84402E+00
rms(prec ) = 0.98126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
15.5662 2.0464 1.9759 1.9759 1.7258 1.7258 1.2081 1.2081 0.7316 0.7316
0.6800 0.6800 0.7014 0.7014 0.6169 0.4953 0.4953 0.3857 0.3857 0.4357
0.3546 0.1260 0.3016 0.2719 0.2719 0.2494 0.2391 0.0364 0.1583 0.1896
0.1975 0.1940 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.84273603
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403253.67706002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69743097
PAW double counting = 61763.95464442 -60140.62384168
entropy T*S EENTRO = 0.02540761
eigenvalues EBANDS = -2168.61979290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53735363 eV
energy without entropy = -414.56276124 energy(sigma->0) = -414.54582283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11531
total energy-change (2. order) : 0.4311447E-01 (-0.6626259E-03)
number of electron 674.0000012 magnetization 4.0061083
augmentation part 199.2465558 magnetization 3.6349017
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.782506 electrons x Angstroem
Tr[quadrupol] -14427.997391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017913 eV
added-field ion interaction -67.275903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82572E+00 rms(broyden)= 0.82572E+00
rms(prec ) = 0.96370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
16.9078 2.0888 2.0888 1.8829 1.6425 1.6425 1.2705 1.2705 1.1637 1.1637
0.7247 0.7247 0.7694 0.7694 0.6405 0.5602 0.5602 0.3857 0.3857 0.4201
0.3689 0.1260 0.3046 0.3046 0.0363 0.2695 0.2552 0.2406 0.2374 0.1976
0.1896 0.1925 0.1583 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.35845480
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403249.51091417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64356786
PAW double counting = 61775.29846334 -60152.13036651
entropy T*S EENTRO = 0.02882725
eigenvalues EBANDS = -2170.04539369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49423916 eV
energy without entropy = -414.52306641 energy(sigma->0) = -414.50384824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14880
total energy-change (2. order) :-0.4680605E-01 (-0.3505891E-02)
number of electron 674.0000012 magnetization 3.3928171
augmentation part 199.7773455 magnetization 3.5500278
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.768088 electrons x Angstroem
Tr[quadrupol] -14427.629583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017259 eV
added-field ion interaction -61.452888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42142E+00 rms(broyden)= 0.41913E+00
rms(prec ) = 0.46374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
18.5261 2.1932 2.1932 1.6825 1.6825 1.8279 1.2140 1.2140 1.2580 1.2580
0.7248 0.7248 0.8120 0.8120 0.6373 0.5944 0.5944 0.4913 0.3858 0.3858
0.3674 0.1260 0.3253 0.3049 0.2701 0.2590 0.2387 0.2425 0.0363 0.1976
0.1896 0.1922 0.1583 0.1675 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.18212337
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403224.13216278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15081755
PAW double counting = 61818.96586208 -60196.38057514
entropy T*S EENTRO = 0.00852578
eigenvalues EBANDS = -2200.19875801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54104521 eV
energy without entropy = -414.54957098 energy(sigma->0) = -414.54388713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13225
total energy-change (2. order) :-0.5983642E+00 (-0.2067795E-02)
number of electron 674.0000012 magnetization 3.0296681
augmentation part 199.9767033 magnetization 2.7978680
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.734645 electrons x Angstroem
Tr[quadrupol] -14427.651890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015789 eV
added-field ion interaction -56.585314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25359E+00 rms(broyden)= 0.25253E+00
rms(prec ) = 0.28341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
19.8597 2.3665 2.3665 1.8279 1.4755 1.4755 1.4314 1.4314 1.2573 1.2573
0.7246 0.7246 0.8197 0.8197 0.6192 0.6192 0.6361 0.5120 0.3857 0.3857
0.3805 0.3805 0.3311 0.1260 0.2996 0.0363 0.2701 0.2588 0.2393 0.2393
0.1583 0.1976 0.1896 0.1912 0.1789 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.05116766
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403213.53743712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47273734
PAW double counting = 61826.56251590 -60204.13999658
entropy T*S EENTRO = 0.00298974
eigenvalues EBANDS = -2215.41450835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13940945 eV
energy without entropy = -415.14239919 energy(sigma->0) = -415.14040603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13072
total energy-change (2. order) :-0.3879836E+00 (-0.1246266E-02)
number of electron 674.0000012 magnetization 2.8134884
augmentation part 200.0888873 magnetization 2.4050990
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.688243 electrons x Angstroem
Tr[quadrupol] -14427.212486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013857 eV
added-field ion interaction -53.011234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21488E+00 rms(broyden)= 0.21432E+00
rms(prec ) = 0.24301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
20.8170 2.5430 2.5430 1.7181 1.4303 1.4303 1.4752 1.4752 1.2528 1.2528
0.7240 0.7240 0.8361 0.8361 0.7120 0.7120 0.5870 0.5168 0.5168 0.3857
0.3857 0.3950 0.3694 0.1260 0.0363 0.2993 0.2993 0.2685 0.2583 0.2387
0.2419 0.1583 0.1972 0.1991 0.1896 0.1913 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.62717940
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403196.56076980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99702645
PAW double counting = 61847.86348332 -60225.69302089
entropy T*S EENTRO = 0.00501123
eigenvalues EBANDS = -2235.62942470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52739305 eV
energy without entropy = -415.53240428 energy(sigma->0) = -415.52906346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12635
total energy-change (2. order) :-0.3024017E+00 (-0.8819467E-03)
number of electron 674.0000012 magnetization 2.4513711
augmentation part 200.0998935 magnetization 2.0882935
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.668074 electrons x Angstroem
Tr[quadrupol] -14426.829921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013057 eV
added-field ion interaction -49.464519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19097E+00 rms(broyden)= 0.19094E+00
rms(prec ) = 0.20918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
21.6609 2.6108 2.6108 1.4369 1.4369 1.6027 1.3959 1.3959 1.3303 1.3303
0.9422 0.9422 0.7238 0.7238 0.7516 0.7516 0.5671 0.5468 0.5468 0.3857
0.3857 0.4364 0.3706 0.1260 0.3123 0.3069 0.0363 0.2693 0.2600 0.2459
0.2386 0.2218 0.1583 0.1976 0.1896 0.1924 0.1826 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.17469462
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403181.62980201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60799675
PAW double counting = 61866.43653543 -60244.51674468
entropy T*S EENTRO = 0.00411273
eigenvalues EBANDS = -2253.76970949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82979470 eV
energy without entropy = -415.83390743 energy(sigma->0) = -415.83116561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12183
total energy-change (2. order) :-0.2114333E+00 (-0.7193895E-03)
number of electron 674.0000012 magnetization 2.0516173
augmentation part 200.1172953 magnetization 1.7322968
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.644083 electrons x Angstroem
Tr[quadrupol] -14426.505468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012136 eV
added-field ion interaction -45.766463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14845E+00 rms(broyden)= 0.14844E+00
rms(prec ) = 0.16180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
22.2032 2.6392 2.6392 1.4538 1.4538 1.5823 1.5823 1.5627 1.1736 1.1736
1.0973 1.0973 0.7241 0.7241 0.7700 0.7700 0.5898 0.5898 0.5800 0.5048
0.3857 0.3857 0.3583 0.3583 0.1260 0.0363 0.3093 0.2931 0.2692 0.2574
0.2397 0.2397 0.2013 0.1975 0.1896 0.1923 0.1583 0.1729 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.87367202
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403165.67981776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28456888
PAW double counting = 61875.40163104 -60253.69907159
entropy T*S EENTRO = 0.00298748
eigenvalues EBANDS = -2273.08832000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04122797 eV
energy without entropy = -416.04421545 energy(sigma->0) = -416.04222380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11633
total energy-change (2. order) :-0.1538606E+00 (-0.6496815E-03)
number of electron 674.0000012 magnetization 1.7881241
augmentation part 200.1340602 magnetization 1.5376325
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.624351 electrons x Angstroem
Tr[quadrupol] -14426.189677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011404 eV
added-field ion interaction -42.501593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12470E+00 rms(broyden)= 0.12470E+00
rms(prec ) = 0.13659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
22.5348 2.6742 2.6742 1.4767 1.4767 1.6328 1.6328 1.6587 1.1725 1.1725
1.1819 1.1819 0.7244 0.7244 0.7754 0.7754 0.6155 0.6155 0.6027 0.5015
0.3857 0.3857 0.4219 0.3715 0.3426 0.1260 0.0363 0.3022 0.2823 0.2669
0.2388 0.2493 0.2493 0.2165 0.1976 0.1896 0.1921 0.1583 0.1705 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.13927422
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403151.02925607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04728643
PAW double counting = 61873.91080987 -60252.31996876
entropy T*S EENTRO = 0.00232718
eigenvalues EBANDS = -2290.80868337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19508856 eV
energy without entropy = -416.19741574 energy(sigma->0) = -416.19586429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11455
total energy-change (2. order) :-0.1197907E+00 (-0.5536351E-03)
number of electron 674.0000012 magnetization 1.6542389
augmentation part 200.1466996 magnetization 1.4380493
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.592653 electrons x Angstroem
Tr[quadrupol] -14425.799206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010275 eV
added-field ion interaction -38.575570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11164E+00 rms(broyden)= 0.11164E+00
rms(prec ) = 0.12851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
22.6641 2.9912 2.9912 1.8238 1.4997 1.4997 1.5479 1.5479 1.1994 1.1994
1.2136 1.2136 0.7244 0.7244 0.7761 0.7761 0.6546 0.6546 0.6285 0.5426
0.5426 0.3857 0.3857 0.3677 0.3677 0.1260 0.0363 0.3122 0.3060 0.2696
0.2617 0.2511 0.2401 0.2401 0.2133 0.1976 0.1896 0.1922 0.1583 0.1704
0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.06642595
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403136.04575147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85183578
PAW double counting = 61870.57292302 -60249.03618568
entropy T*S EENTRO = 0.00187344
eigenvalues EBANDS = -2309.58912228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31487929 eV
energy without entropy = -416.31675273 energy(sigma->0) = -416.31550377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12500
total energy-change (2. order) :-0.1216613E+00 (-0.9671176E-03)
number of electron 674.0000012 magnetization 1.2990362
augmentation part 200.1569897 magnetization 1.0907218
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.534030 electrons x Angstroem
Tr[quadrupol] -14424.943315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008343 eV
added-field ion interaction -31.573105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84373E-01 rms(broyden)= 0.84372E-01
rms(prec ) = 0.97492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
22.9417 3.3269 3.3269 2.0024 1.5138 1.5138 1.4320 1.4320 1.2350 1.2350
1.2105 1.2105 0.8930 0.8930 0.7243 0.7243 0.7192 0.7192 0.5915 0.5915
0.6038 0.3857 0.3857 0.4463 0.3733 0.3499 0.1260 0.0363 0.3085 0.2987
0.2703 0.2618 0.2422 0.2422 0.2387 0.2163 0.1976 0.1896 0.1922 0.1583
0.1704 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.07082235
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403110.47901404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62162890
PAW double counting = 61877.87489856 -60256.45562343
entropy T*S EENTRO = 0.00135105
eigenvalues EBANDS = -2341.93372592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43654058 eV
energy without entropy = -416.43789163 energy(sigma->0) = -416.43699093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12559
total energy-change (2. order) :-0.1032234E+00 (-0.8833180E-03)
number of electron 674.0000012 magnetization 0.6116412
augmentation part 200.1695882 magnetization 0.4591976
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.472394 electrons x Angstroem
Tr[quadrupol] -14423.856821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006528 eV
added-field ion interaction -26.519617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63320E-01 rms(broyden)= 0.63318E-01
rms(prec ) = 0.70593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
23.4089 3.6860 2.8201 2.8201 1.5156 1.5156 1.2691 1.2691 1.3649 1.3649
1.1604 1.1604 1.1360 1.1360 0.7242 0.7242 0.7349 0.7349 0.6120 0.6120
0.5960 0.5085 0.3857 0.3857 0.3671 0.3671 0.3407 0.1260 0.0363 0.3037
0.2922 0.2695 0.2592 0.2390 0.2418 0.2418 0.2156 0.1976 0.1896 0.1922
0.1583 0.1704 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.12612590
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403082.16898733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40143824
PAW double counting = 61887.44747520 -60266.17133921
entropy T*S EENTRO = 0.00061101
eigenvalues EBANDS = -2375.03820977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53976401 eV
energy without entropy = -416.54037502 energy(sigma->0) = -416.53996768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12293
total energy-change (2. order) :-0.9729831E-01 (-0.7506123E-03)
number of electron 674.0000012 magnetization 0.1613274
augmentation part 200.1900790 magnetization 0.1306843
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.413309 electrons x Angstroem
Tr[quadrupol] -14422.753218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004997 eV
added-field ion interaction -20.736375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56249E-01 rms(broyden)= 0.56247E-01
rms(prec ) = 0.60681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
23.6715 4.8486 2.4643 2.4643 1.5134 1.5134 1.8836 1.2723 1.2723 1.3888
1.3888 1.2006 1.2006 0.7243 0.7243 0.8573 0.7387 0.7387 0.6673 0.6102
0.6102 0.5824 0.4811 0.3857 0.3857 0.3650 0.3650 0.1260 0.0363 0.3146
0.3016 0.2803 0.2679 0.2584 0.2387 0.2409 0.2409 0.2153 0.1976 0.1896
0.1922 0.1583 0.1704 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.91089796
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403051.35011874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18668405
PAW double counting = 61891.14351686 -60269.97638748
entropy T*S EENTRO = 0.00042893
eigenvalues EBANDS = -2411.41520584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63706232 eV
energy without entropy = -416.63749125 energy(sigma->0) = -416.63720529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11228
total energy-change (2. order) :-0.1900632E-01 (-0.3071164E-03)
number of electron 674.0000012 magnetization -0.1317895
augmentation part 200.2017384 magnetization -0.0784013
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.383585 electrons x Angstroem
Tr[quadrupol] -14422.098997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004304 eV
added-field ion interaction -18.100567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55040E-01 rms(broyden)= 0.55040E-01
rms(prec ) = 0.57448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
23.7784 3.8069 2.6641 1.5030 1.5030 1.8280 1.8280 1.2142 1.2142 1.1088
1.1088 0.8275 0.8275 0.8420 0.8420 0.5947 0.5947 0.5199 0.5199 0.0335
0.3901 0.3901 0.3220 0.3220 0.3387 0.3034 0.2973 0.1682 0.1682 0.1654
0.1765 0.1905 0.1929 0.1968 0.2762 0.2520 0.2520 0.2403 0.2403 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.54739969
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403035.16450923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11697680
PAW double counting = 61893.56533375 -60272.42632468
entropy T*S EENTRO = 0.00058786
eigenvalues EBANDS = -2430.15865477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65606864 eV
energy without entropy = -416.65665649 energy(sigma->0) = -416.65626459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11942
total energy-change (2. order) :-0.2747134E-01 (-0.5497809E-03)
number of electron 674.0000012 magnetization 0.1949800
augmentation part 200.1991916 magnetization 0.3064522
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.417040 electrons x Angstroem
Tr[quadrupol] -14422.424021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005088 eV
added-field ion interaction -18.434957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47125E-01 rms(broyden)= 0.47124E-01
rms(prec ) = 0.49876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
23.5936 4.0149 2.5601 1.5413 1.5413 1.8694 1.8694 1.2022 1.2022 1.1328
1.1328 0.9771 0.9771 0.7966 0.7966 0.6257 0.6257 0.5669 0.5669 0.0336
0.4117 0.4117 0.3279 0.3279 0.3513 0.3187 0.2979 0.2802 0.2802 0.1677
0.1677 0.1654 0.1759 0.1904 0.1928 0.1969 0.2574 0.2449 0.2385 0.2385
0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.21222600
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403043.84852505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14329098
PAW double counting = 61882.18787690 -60260.87703938
entropy T*S EENTRO = 0.00131534
eigenvalues EBANDS = -2421.36580670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68353998 eV
energy without entropy = -416.68485532 energy(sigma->0) = -416.68397842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11371
total energy-change (2. order) :-0.8136203E-01 (-0.3135668E-03)
number of electron 674.0000012 magnetization 0.5878800
augmentation part 200.1909176 magnetization 0.6217280
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.391445 electrons x Angstroem
Tr[quadrupol] -14421.950253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004483 eV
added-field ion interaction -16.135657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40419E-01 rms(broyden)= 0.40418E-01
rms(prec ) = 0.47422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
23.2719 4.7540 2.8367 1.5119 1.5119 1.9555 1.9555 1.2245 1.2245 1.1692
1.1692 1.1114 1.1114 0.7787 0.7787 0.6627 0.6627 0.5625 0.5625 0.5114
0.0333 0.3925 0.3925 0.3672 0.3672 0.3526 0.3170 0.2973 0.2973 0.1622
0.1622 0.1661 0.1749 0.1903 0.1926 0.1975 0.2739 0.2297 0.2380 0.2439
0.2439 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.51213122
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403036.00635822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08495003
PAW double counting = 61890.91533788 -60269.61571360
entropy T*S EENTRO = 0.00111495
eigenvalues EBANDS = -2431.51948620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76490201 eV
energy without entropy = -416.76601696 energy(sigma->0) = -416.76527366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12335
total energy-change (2. order) :-0.7623641E-01 (-0.6215616E-03)
number of electron 674.0000012 magnetization 0.5008832
augmentation part 200.1796327 magnetization 0.4296828
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.362758 electrons x Angstroem
Tr[quadrupol] -14421.478632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003850 eV
added-field ion interaction -11.706164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37983E-01 rms(broyden)= 0.37982E-01
rms(prec ) = 0.45228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
23.2391 5.4679 2.9651 2.2778 1.5113 1.5113 1.4979 1.4979 1.2244 1.2244
1.0904 1.0904 0.8976 0.8976 0.8006 0.8006 0.5961 0.5961 0.5629 0.5629
0.4839 0.0334 0.3829 0.3829 0.3522 0.3522 0.3544 0.3218 0.1628 0.1628
0.2999 0.2903 0.1663 0.1748 0.1904 0.1926 0.1974 0.2715 0.2301 0.2382
0.2424 0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.94225716
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403027.30189378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02996418
PAW double counting = 61898.18584100 -60276.88643668
entropy T*S EENTRO = 0.00077798
eigenvalues EBANDS = -2444.67477023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84113842 eV
energy without entropy = -416.84191640 energy(sigma->0) = -416.84139775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) :-0.3081727E-01 (-0.1619827E-03)
number of electron 674.0000012 magnetization 0.2655054
augmentation part 200.1816745 magnetization 0.1996028
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.358005 electrons x Angstroem
Tr[quadrupol] -14421.329243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003750 eV
added-field ion interaction -9.416480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29777E-01 rms(broyden)= 0.29777E-01
rms(prec ) = 0.33265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
23.3747 7.5897 2.9837 2.3306 1.4935 1.4935 1.7726 1.7726 1.2275 1.2275
1.1408 1.1408 0.9523 0.9523 0.7612 0.7612 0.7057 0.7057 0.5407 0.5407
0.5143 0.0334 0.4394 0.4394 0.3620 0.3114 0.3114 0.3324 0.3051 0.3051
0.2905 0.2823 0.1678 0.1678 0.1667 0.1761 0.1970 0.1908 0.1920 0.2337
0.2337 0.2473 0.2418 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.23204111
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403022.78421990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98975216
PAW double counting = 61897.47372365 -60276.17915539
entropy T*S EENTRO = 0.00066029
eigenvalues EBANDS = -2451.46787956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87195569 eV
energy without entropy = -416.87261598 energy(sigma->0) = -416.87217579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11921
total energy-change (2. order) :-0.6200902E-01 (-0.2910340E-03)
number of electron 674.0000012 magnetization 0.1262878
augmentation part 200.1859357 magnetization 0.0922758
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.358787 electrons x Angstroem
Tr[quadrupol] -14420.437384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003766 eV
added-field ion interaction -21.212361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21526E-01 rms(broyden)= 0.21526E-01
rms(prec ) = 0.22996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
20.2878 7.0922 2.5631 2.2505 1.4058 1.4058 1.6230 1.3136 1.3136 0.8915
0.8915 0.8078 0.8078 0.7368 0.7368 0.5816 0.5816 0.0307 0.4772 0.4772
0.3982 0.3982 0.3634 0.3574 0.2359 0.2359 0.3198 0.1687 0.1740 0.1740
0.2995 0.2874 0.2766 0.1863 0.1985 0.2089 0.2182 0.2443 0.2443 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.43614406
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403016.84050369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90502936
PAW double counting = 61894.17407909 -60272.87240732
entropy T*S EENTRO = 0.00040201
eigenvalues EBANDS = -2445.59983018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93396472 eV
energy without entropy = -416.93436672 energy(sigma->0) = -416.93409872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11448
total energy-change (2. order) :-0.4128816E-01 (-0.1291524E-03)
number of electron 674.0000012 magnetization 0.1651560
augmentation part 200.1857698 magnetization 0.1552776
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.368685 electrons x Angstroem
Tr[quadrupol] -14420.056641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003977 eV
added-field ion interaction -27.297616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22317E-01 rms(broyden)= 0.22316E-01
rms(prec ) = 0.29759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3089
20.7626 7.8939 2.5416 2.0532 1.9860 1.4389 1.4389 1.3462 1.3462 0.8879
0.8879 0.8551 0.8551 0.7665 0.7665 0.5989 0.5989 0.5011 0.5011 0.0302
0.4169 0.4169 0.3723 0.3723 0.3552 0.3167 0.3012 0.2924 0.1840 0.1840
0.1690 0.1768 0.2714 0.2090 0.2090 0.2015 0.2115 0.2208 0.2344 0.2461
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.35067876
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403015.16326561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85883086
PAW double counting = 61894.74443217 -60273.43342447
entropy T*S EENTRO = 0.00036843
eigenvalues EBANDS = -2441.19599496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97525287 eV
energy without entropy = -416.97562130 energy(sigma->0) = -416.97537568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10923
total energy-change (2. order) :-0.3828838E-01 (-0.6011538E-04)
number of electron 674.0000012 magnetization 0.1842773
augmentation part 200.1857057 magnetization 0.1588351
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.364567 electrons x Angstroem
Tr[quadrupol] -14419.879830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003888 eV
added-field ion interaction -28.080449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17310E-01 rms(broyden)= 0.17309E-01
rms(prec ) = 0.20306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
20.4008 8.9475 2.5425 2.4569 1.8133 1.4370 1.4370 1.3474 1.3474 0.9097
0.9097 0.9429 0.9429 0.7883 0.7883 0.6402 0.6402 0.5291 0.5291 0.5403
0.0309 0.3853 0.3853 0.3741 0.3669 0.3531 0.2209 0.2209 0.3162 0.2949
0.2891 0.1663 0.1663 0.1718 0.2695 0.1902 0.1969 0.2079 0.2207 0.2366
0.2406 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.56793334
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403012.84049683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81866719
PAW double counting = 61894.20284452 -60272.88424410
entropy T*S EENTRO = 0.00046809
eigenvalues EBANDS = -2442.74183541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01354125 eV
energy without entropy = -417.01400934 energy(sigma->0) = -417.01369728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11030
total energy-change (2. order) :-0.2611116E-01 (-0.4663338E-04)
number of electron 674.0000012 magnetization 0.1258900
augmentation part 200.1872722 magnetization 0.0943715
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.366628 electrons x Angstroem
Tr[quadrupol] -14419.905492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003932 eV
added-field ion interaction -27.145289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14772E-01 rms(broyden)= 0.14772E-01
rms(prec ) = 0.16588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
20.3629 9.4831 2.6644 2.5231 1.8573 1.3875 1.3875 1.3078 1.3078 0.9355
0.9355 1.0941 0.8318 0.8318 0.7502 0.7502 0.5945 0.5945 0.5889 0.5889
0.0306 0.4269 0.4152 0.3678 0.3536 0.3340 0.3340 0.2294 0.2294 0.3160
0.1659 0.1659 0.1721 0.2938 0.2863 0.1903 0.2071 0.1969 0.2693 0.2245
0.2318 0.2406 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.50304973
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403012.66545079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79777883
PAW double counting = 61893.07107472 -60271.74879523
entropy T*S EENTRO = 0.00053680
eigenvalues EBANDS = -2443.86096841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03965241 eV
energy without entropy = -417.04018921 energy(sigma->0) = -417.03983134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10142
total energy-change (2. order) :-0.1058230E-01 (-0.2121589E-04)
number of electron 674.0000012 magnetization 0.0540088
augmentation part 200.1890909 magnetization 0.0332335
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.372031 electrons x Angstroem
Tr[quadrupol] -14419.991178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004049 eV
added-field ion interaction -26.435326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11654E-01 rms(broyden)= 0.11653E-01
rms(prec ) = 0.13678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
20.6728 9.5363 2.6094 2.6094 1.9401 1.4193 1.4193 1.3039 1.3039 0.8876
0.8876 1.0069 1.0069 0.8663 0.8663 0.8030 0.6315 0.6315 0.5687 0.5687
0.5295 0.0299 0.3977 0.3217 0.3217 0.3683 0.3568 0.3206 0.3206 0.2994
0.2877 0.1661 0.1661 0.1721 0.2686 0.2432 0.2432 0.1891 0.1967 0.2071
0.2251 0.2251 0.2407 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.21289541
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403013.38693007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78930143
PAW double counting = 61891.53170393 -60270.20678194
entropy T*S EENTRO = 0.00057251
eigenvalues EBANDS = -2443.85411792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05023470 eV
energy without entropy = -417.05080721 energy(sigma->0) = -417.05042554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8891
total energy-change (2. order) :-0.3400837E-02 (-0.6858754E-05)
number of electron 674.0000012 magnetization 0.0300064
augmentation part 200.1898135 magnetization 0.0222075
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.376662 electrons x Angstroem
Tr[quadrupol] -14420.097020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004151 eV
added-field ion interaction -25.640623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98622E-02 rms(broyden)= 0.98621E-02
rms(prec ) = 0.12147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
12.5187 7.0581 2.8014 2.0105 2.0105 1.4134 1.4134 1.1072 1.1072 0.7444
0.7444 0.8238 0.8238 0.8375 0.8375 0.6177 0.6177 0.5685 0.5685 0.5018
0.0310 0.3813 0.3311 0.3311 0.3439 0.2417 0.2417 0.3163 0.3025 0.1696
0.1737 0.1737 0.2019 0.2019 0.1887 0.2772 0.2680 0.2376 0.2376 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.00749769
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403014.28202226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78555742
PAW double counting = 61890.53122719 -60269.20363890
entropy T*S EENTRO = 0.00057136
eigenvalues EBANDS = -2443.75594999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05363554 eV
energy without entropy = -417.05420690 energy(sigma->0) = -417.05382599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8237
total energy-change (2. order) :-0.2506397E-02 (-0.5204013E-05)
number of electron 674.0000012 magnetization -0.0140219
augmentation part 200.1898096 magnetization -0.0185989
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.381030 electrons x Angstroem
Tr[quadrupol] -14420.148002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004247 eV
added-field ion interaction -25.937932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91042E-02 rms(broyden)= 0.91041E-02
rms(prec ) = 0.11089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
13.7370 6.7425 2.8300 2.1200 1.9964 1.3901 1.3901 1.2509 1.2509 1.0976
0.7730 0.7730 0.8137 0.8137 0.6838 0.6324 0.6324 0.5834 0.5834 0.5221
0.0314 0.3789 0.3533 0.3533 0.3497 0.2298 0.2298 0.3222 0.3079 0.3029
0.1728 0.1728 0.1697 0.1887 0.1998 0.1998 0.2717 0.2567 0.2396 0.2354
0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.71009196
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403015.36117473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78530128
PAW double counting = 61890.40679741 -60269.08079244
entropy T*S EENTRO = 0.00059787
eigenvalues EBANDS = -2442.38008525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05614194 eV
energy without entropy = -417.05673980 energy(sigma->0) = -417.05634123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8434
total energy-change (2. order) :-0.2085808E-02 (-0.6947075E-05)
number of electron 674.0000012 magnetization -0.0026921
augmentation part 200.1901659 magnetization 0.0013848
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.385931 electrons x Angstroem
Tr[quadrupol] -14420.193591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004357 eV
added-field ion interaction -26.271575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86696E-02 rms(broyden)= 0.86695E-02
rms(prec ) = 0.10851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
14.2015 6.7634 2.9392 2.3414 1.8792 1.4128 1.4128 1.4134 1.1920 1.1920
0.7550 0.7550 0.8146 0.8146 0.8041 0.6792 0.6273 0.6273 0.5474 0.5474
0.5224 0.0320 0.3836 0.2161 0.2161 0.3432 0.3432 0.3269 0.3063 0.3021
0.1722 0.1722 0.1699 0.1904 0.2027 0.2027 0.2106 0.2689 0.2689 0.2367
0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.37633811
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403016.39579881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78529010
PAW double counting = 61890.19674929 -60268.87088736
entropy T*S EENTRO = 0.00059156
eigenvalues EBANDS = -2441.01363258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05822774 eV
energy without entropy = -417.05881931 energy(sigma->0) = -417.05842493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7678
total energy-change (2. order) :-0.1085028E-02 (-0.3388731E-05)
number of electron 674.0000012 magnetization 0.0034825
augmentation part 200.1900485 magnetization 0.0046251
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.387946 electrons x Angstroem
Tr[quadrupol] -14420.210119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004403 eV
added-field ion interaction -26.408764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81072E-02 rms(broyden)= 0.81071E-02
rms(prec ) = 0.10030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
14.2225 6.8724 3.2665 2.6395 1.8326 1.8326 1.4322 1.4322 1.1680 1.1680
0.7305 0.7305 0.8186 0.8186 0.7755 0.7418 0.7418 0.5813 0.5813 0.5828
0.5150 0.0319 0.3959 0.3959 0.3615 0.3615 0.3230 0.3116 0.3027 0.2152
0.2152 0.1716 0.1716 0.1703 0.2081 0.2081 0.1918 0.1965 0.2706 0.2632
0.2358 0.2419 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.23910433
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403016.91577168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78694819
PAW double counting = 61890.39715330 -60269.07191263
entropy T*S EENTRO = 0.00060444
eigenvalues EBANDS = -2440.35856068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05931277 eV
energy without entropy = -417.05991721 energy(sigma->0) = -417.05951425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7142
total energy-change (2. order) :-0.6559813E-03 (-0.2015571E-05)
number of electron 674.0000012 magnetization 0.0142341
augmentation part 200.1899612 magnetization 0.0135630
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.390300 electrons x Angstroem
Tr[quadrupol] -14420.236426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004457 eV
added-field ion interaction -26.569008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78966E-02 rms(broyden)= 0.78966E-02
rms(prec ) = 0.97324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
14.2512 6.9763 3.4527 2.6479 1.8632 1.8632 1.3833 1.3833 1.2498 1.2498
0.7471 0.7471 0.9225 0.8186 0.8186 0.7163 0.7163 0.6221 0.6221 0.5709
0.5709 0.5378 0.0319 0.3838 0.3559 0.3389 0.3389 0.2175 0.2175 0.3211
0.3141 0.3021 0.1707 0.1707 0.1705 0.2055 0.2055 0.1940 0.1922 0.2716
0.2581 0.2359 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.07880624
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403017.57302872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78859809
PAW double counting = 61890.63883451 -60269.31460241
entropy T*S EENTRO = 0.00060115
eigenvalues EBANDS = -2439.54229956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05996875 eV
energy without entropy = -417.06056990 energy(sigma->0) = -417.06016914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6753
total energy-change (2. order) :-0.3056077E-03 (-0.9972928E-06)
number of electron 674.0000012 magnetization 0.0100222
augmentation part 200.1900585 magnetization 0.0066887
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.391510 electrons x Angstroem
Tr[quadrupol] -14420.190525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004484 eV
added-field ion interaction -27.819485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76861E-02 rms(broyden)= 0.76861E-02
rms(prec ) = 0.94241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
11.6061 4.5115 3.8747 2.1238 2.1238 1.4852 1.4852 1.5720 1.3888 1.3888
0.6458 0.6458 0.8815 0.7485 0.6737 0.6737 0.5957 0.5957 0.6297 0.5347
0.0296 0.0867 0.4360 0.3866 0.1468 0.3507 0.3415 0.1694 0.1752 0.3187
0.3087 0.1923 0.1995 0.2886 0.2155 0.2661 0.2362 0.2580 0.2523 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.82830175
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403017.89929751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78978605
PAW double counting = 61890.71992256 -60269.39645751
entropy T*S EENTRO = 0.00060091
eigenvalues EBANDS = -2437.96625257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06027436 eV
energy without entropy = -417.06087527 energy(sigma->0) = -417.06047467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5681
total energy-change (2. order) :-0.2110251E-03 (-0.4922223E-06)
number of electron 674.0000012 magnetization 0.0178414
augmentation part 200.1904530 magnetization 0.0152007
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.392484 electrons x Angstroem
Tr[quadrupol] -14420.142565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004507 eV
added-field ion interaction -29.059712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75090E-02 rms(broyden)= 0.75089E-02
rms(prec ) = 0.91998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0920
11.6743 4.6308 4.6308 2.1991 2.1991 1.5021 1.5021 1.7218 1.4109 1.4109
0.6350 0.6350 0.8847 0.6011 0.6011 0.7749 0.6759 0.6759 0.6599 0.4976
0.4976 0.0391 0.0498 0.3930 0.3810 0.1522 0.3508 0.1694 0.1757 0.3190
0.3102 0.1921 0.1992 0.2142 0.2906 0.2307 0.2437 0.2580 0.2580 0.2562
0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.58805194
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403018.08693267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78989409
PAW double counting = 61890.57374304 -60269.25067353
entropy T*S EENTRO = 0.00059979
eigenvalues EBANDS = -2436.53829000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06048539 eV
energy without entropy = -417.06108517 energy(sigma->0) = -417.06068532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5668
total energy-change (2. order) :-0.1573995E-03 (-0.5157012E-06)
number of electron 674.0000012 magnetization 0.0145715
augmentation part 200.1905187 magnetization 0.0099120
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.393154 electrons x Angstroem
Tr[quadrupol] -14420.153254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004522 eV
added-field ion interaction -29.109275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73149E-02 rms(broyden)= 0.73149E-02
rms(prec ) = 0.88668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
11.7748 4.7498 4.7498 2.3134 2.3134 1.5363 1.5363 1.7607 1.3645 1.3645
0.6413 0.6413 0.8844 0.6435 0.6435 0.6952 0.6952 0.7359 0.7359 0.5093
0.5093 0.0426 0.0426 0.4066 0.3885 0.1530 0.3553 0.1696 0.1756 0.1920
0.2009 0.2107 0.2107 0.3285 0.3108 0.3072 0.2865 0.2606 0.2606 0.2555
0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.53847441
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403018.31901874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79084873
PAW double counting = 61890.61154345 -60269.28866131
entropy T*S EENTRO = 0.00060542
eigenvalues EBANDS = -2436.25755670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06064279 eV
energy without entropy = -417.06124821 energy(sigma->0) = -417.06084460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4262
total energy-change (2. order) :-0.5501422E-04 (-0.1442675E-06)
number of electron 674.0000012 magnetization 0.0160146
augmentation part 200.1907170 magnetization 0.0120487
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.393355 electrons x Angstroem
Tr[quadrupol] -14420.277506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004527 eV
added-field ion interaction -26.776956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71829E-02 rms(broyden)= 0.71828E-02
rms(prec ) = 0.87087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0995
11.7888 5.0774 5.0774 2.3827 2.3827 1.8373 1.4807 1.4807 1.3014 1.3014
0.6587 0.6587 0.9103 0.9103 0.7723 0.7436 0.7436 0.6068 0.6068 0.5498
0.5498 0.0360 0.0360 0.4702 0.4081 0.3794 0.3536 0.1546 0.3272 0.1694
0.1732 0.1801 0.1918 0.2008 0.3105 0.2997 0.2846 0.2184 0.2607 0.2607
0.2563 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.87078810
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403018.38783575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79095520
PAW double counting = 61890.54911231 -60269.22608383
entropy T*S EENTRO = 0.00060443
eigenvalues EBANDS = -2438.52136020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06069780 eV
energy without entropy = -417.06130223 energy(sigma->0) = -417.06089928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4898
total energy-change (2. order) :-0.2581868E-04 (-0.1725624E-06)
number of electron 674.0000012 magnetization 0.0138892
augmentation part 200.1908855 magnetization 0.0096077
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.392961 electrons x Angstroem
Tr[quadrupol] -14420.937077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004517 eV
added-field ion interaction -13.853232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70043E-02 rms(broyden)= 0.70042E-02
rms(prec ) = 0.84126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
11.8326 5.1904 5.1904 2.4440 2.4440 1.8116 1.1352 1.1352 1.2432 1.2432
1.1957 1.1957 0.8613 0.8613 0.7466 0.7466 0.7188 0.7188 0.6052 0.6052
0.5233 0.5233 0.0017 0.0114 0.4092 0.4092 0.3803 0.3529 0.1554 0.3201
0.1689 0.1719 0.1797 0.1928 0.1975 0.3077 0.2957 0.2213 0.2763 0.2597
0.2597 0.2557 0.2420 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.79452119
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403018.43011929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79141745
PAW double counting = 61890.54603305 -60269.22298270
entropy T*S EENTRO = 0.00061119
eigenvalues EBANDS = -2451.40332646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06072362 eV
energy without entropy = -417.06133481 energy(sigma->0) = -417.06092735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3505
total energy-change (2. order) :-0.6396251E-05 (-0.5360573E-07)
number of electron 674.0000012 magnetization 0.0138892
augmentation part 200.1908855 magnetization 0.0096077
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.392897 electrons x Angstroem
Tr[quadrupol] -14421.233028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004516 eV
added-field ion interaction -7.989735 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.65802012
Ewald energy TEWEN = 353034.91248864
-Hartree energ DENC = -403018.36418516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79140240
PAW double counting = 61890.54459076 -60269.22155939
entropy T*S EENTRO = 0.00061004
eigenvalues EBANDS = -2457.33273073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06073002 eV
energy without entropy = -417.06134006 energy(sigma->0) = -417.06093336
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.7080 2 -73.6988 3 -73.7122 4 -73.6988 5 -73.7091
6 -73.6981 7 -73.7075 8 -73.7004 9 -73.7057 10 -73.7027
11 -73.7067 12 -73.7046 13 -73.7014 14 -73.6946 15 -73.7061
16 -73.7016 17 -74.2241 18 -74.2253 19 -74.2231 20 -74.2165
21 -74.2131 22 -74.2203 23 -74.2155 24 -74.2276 25 -74.2256
26 -74.2224 27 -74.2138 28 -74.2194 29 -74.2258 30 -74.2291
31 -74.2130 32 -74.2376 33 -74.2637 34 -74.2108 35 -74.2495
36 -74.2272 37 -74.2078 38 -74.2172 39 -74.2144 40 -74.2203
41 -74.2213 42 -74.2217 43 -74.2208 44 -74.2143 45 -74.2066
46 -74.2216 47 -74.2388 48 -74.2111 49 -73.8860 50 -73.6716
51 -73.7512 52 -73.6800 53 -73.7258 54 -73.7110 55 -73.7180
56 -73.7260 57 -73.6960 58 -73.7109 59 -73.7182 60 -73.6991
61 -73.7443 62 -73.6904 63 -73.7237 64 -73.7291 65 -41.1512
66 -40.7225 67 -39.8002 68 -39.9959 69 -77.5837 70 -76.3385
71 -77.1709 72 -77.2518 73 -95.3544
E-fermi : -0.0537 XC(G=0): -5.1553 alpha+bet : -5.3957
Fermi energy: -0.0536587708
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0575 1.00000
2 -22.1576 1.00000
3 -21.7024 1.00000
4 -20.8314 1.00000
5 -10.9816 1.00000
6 -9.9043 1.00000
7 -9.6566 1.00000
8 -8.7530 1.00000
9 -8.3015 1.00000
10 -7.8486 1.00000
11 -7.8222 1.00000
12 -7.8169 1.00000
13 -7.8142 1.00000
14 -7.8111 1.00000
15 -7.8091 1.00000
16 -7.7252 1.00000
17 -7.2640 1.00000
18 -7.2149 1.00000
19 -7.1846 1.00000
20 -7.1320 1.00000
21 -6.9000 1.00000
22 -6.8890 1.00000
23 -6.8842 1.00000
24 -6.7896 1.00000
25 -6.7460 1.00000
26 -6.7431 1.00000
27 -6.7410 1.00000
28 -6.7364 1.00000
29 -6.7312 1.00000
30 -6.7258 1.00000
31 -6.7216 1.00000
32 -6.7212 1.00000
33 -6.6370 1.00000
34 -6.2814 1.00000
35 -6.2799 1.00000
36 -6.2772 1.00000
37 -5.9959 1.00000
38 -5.9886 1.00000
39 -5.9819 1.00000
40 -5.9811 1.00000
41 -5.9787 1.00000
42 -5.9765 1.00000
43 -5.9743 1.00000
44 -5.9726 1.00000
45 -5.9704 1.00000
46 -5.9686 1.00000
47 -5.9673 1.00000
48 -5.9641 1.00000
49 -5.9629 1.00000
50 -5.9615 1.00000
51 -5.9613 1.00000
52 -5.8842 1.00000
53 -5.8780 1.00000
54 -5.8731 1.00000
55 -5.8220 1.00000
56 -5.8155 1.00000
57 -5.8107 1.00000
58 -5.8095 1.00000
59 -5.8092 1.00000
60 -5.8051 1.00000
61 -5.6460 1.00000
62 -5.6384 1.00000
63 -5.6204 1.00000
64 -5.6187 1.00000
65 -5.6153 1.00000
66 -5.6124 1.00000
67 -5.4981 1.00000
68 -5.4956 1.00000
69 -5.4922 1.00000
70 -5.4902 1.00000
71 -5.4869 1.00000
72 -5.4843 1.00000
73 -5.2151 1.00000
74 -5.1794 1.00000
75 -5.1466 1.00000
76 -5.1423 1.00000
77 -5.1410 1.00000
78 -5.1388 1.00000
79 -5.1230 1.00000
80 -5.0931 1.00000
81 -5.0519 1.00000
82 -5.0476 1.00000
83 -5.0118 1.00000
84 -4.9822 1.00000
85 -4.9818 1.00000
86 -4.9774 1.00000
87 -4.9731 1.00000
88 -4.9494 1.00000
89 -4.9438 1.00000
90 -4.9398 1.00000
91 -4.9381 1.00000
92 -4.9367 1.00000
93 -4.9356 1.00000
94 -4.9213 1.00000
95 -4.8017 1.00000
96 -4.5898 1.00000
97 -4.5420 1.00000
98 -4.5334 1.00000
99 -4.5263 1.00000
100 -4.5239 1.00000
101 -4.5190 1.00000
102 -4.5079 1.00000
103 -4.4806 1.00000
104 -4.4801 1.00000
105 -4.4752 1.00000
106 -4.4748 1.00000
107 -4.4703 1.00000
108 -4.4678 1.00000
109 -4.4664 1.00000
110 -4.4620 1.00000
111 -4.4607 1.00000
112 -4.4589 1.00000
113 -4.4526 1.00000
114 -4.4090 1.00000
115 -4.3377 1.00000
116 -4.3364 1.00000
117 -4.3340 1.00000
118 -4.3307 1.00000
119 -4.3248 1.00000
120 -4.3125 1.00000
121 -4.1064 1.00000
122 -4.0592 1.00000
123 -4.0488 1.00000
124 -4.0442 1.00000
125 -4.0375 1.00000
126 -4.0363 1.00000
127 -4.0328 1.00000
128 -4.0280 1.00000
129 -4.0194 1.00000
130 -4.0059 1.00000
131 -3.9601 1.00000
132 -3.9573 1.00000
133 -3.9527 1.00000
134 -3.9131 1.00000
135 -3.8937 1.00000
136 -3.8898 1.00000
137 -3.8844 1.00000
138 -3.8832 1.00000
139 -3.8777 1.00000
140 -3.8765 1.00000
141 -3.7699 1.00000
142 -3.7468 1.00000
143 -3.7431 1.00000
144 -3.7374 1.00000
145 -3.7325 1.00000
146 -3.7242 1.00000
147 -3.7219 1.00000
148 -3.7197 1.00000
149 -3.7176 1.00000
150 -3.6093 1.00000
151 -3.6080 1.00000
152 -3.5923 1.00000
153 -3.5128 1.00000
154 -3.5099 1.00000
155 -3.5067 1.00000
156 -3.5016 1.00000
157 -3.4942 1.00000
158 -3.4863 1.00000
159 -3.4169 1.00000
160 -3.4124 1.00000
161 -3.4088 1.00000
162 -3.2601 1.00000
163 -3.2578 1.00000
164 -3.2536 1.00000
165 -3.2531 1.00000
166 -3.2506 1.00000
167 -3.2383 1.00000
168 -3.1602 1.00000
169 -3.1568 1.00000
170 -3.1526 1.00000
171 -3.1483 1.00000
172 -3.1437 1.00000
173 -3.1370 1.00000
174 -3.1244 1.00000
175 -3.1166 1.00000
176 -3.0967 1.00000
177 -3.0853 1.00000
178 -3.0756 1.00000
179 -3.0648 1.00000
180 -3.0591 1.00000
181 -3.0578 1.00000
182 -3.0572 1.00000
183 -3.0548 1.00000
184 -3.0513 1.00000
185 -3.0483 1.00000
186 -3.0468 1.00000
187 -3.0459 1.00000
188 -3.0442 1.00000
189 -3.0414 1.00000
190 -3.0373 1.00000
191 -3.0350 1.00000
192 -3.0324 1.00000
193 -3.0290 1.00000
194 -3.0249 1.00000
195 -3.0078 1.00000
196 -2.9696 1.00000
197 -2.9289 1.00000
198 -2.9202 1.00000
199 -2.9152 1.00000
200 -2.9111 1.00000
201 -2.9083 1.00000
202 -2.8971 1.00000
203 -2.8749 1.00000
204 -2.8652 1.00000
205 -2.8485 1.00000
206 -2.8412 1.00000
207 -2.8378 1.00000
208 -2.8041 1.00000
209 -2.7767 1.00000
210 -2.7617 1.00000
211 -2.7588 1.00000
212 -2.7492 1.00000
213 -2.7405 1.00000
214 -2.7308 1.00000
215 -2.7274 1.00000
216 -2.7173 1.00000
217 -2.6107 1.00000
218 -2.4686 1.00000
219 -2.3551 1.00000
220 -2.3493 1.00000
221 -2.3488 1.00000
222 -2.3426 1.00000
223 -2.3394 1.00000
224 -2.3347 1.00000
225 -2.2889 1.00000
226 -2.2856 1.00000
227 -2.2816 1.00000
228 -2.2803 1.00000
229 -2.2732 1.00000
230 -2.2710 1.00000
231 -2.2288 1.00000
232 -2.2234 1.00000
233 -2.2215 1.00000
234 -2.1629 1.00000
235 -2.1470 1.00000
236 -2.1427 1.00000
237 -2.0843 1.00000
238 -2.0816 1.00000
239 -2.0772 1.00000
240 -2.0704 1.00000
241 -2.0668 1.00000
242 -2.0600 1.00000
243 -1.9973 1.00000
244 -1.9890 1.00000
245 -1.9873 1.00000
246 -1.9844 1.00000
247 -1.9312 1.00000
248 -1.8728 1.00000
249 -1.7139 1.00000
250 -1.7065 1.00000
251 -1.6956 1.00000
252 -1.6822 1.00000
253 -1.6782 1.00000
254 -1.6745 1.00000
255 -1.6389 1.00000
256 -1.6284 1.00000
257 -1.6227 1.00000
258 -1.6091 1.00000
259 -1.6040 1.00000
260 -1.6015 1.00000
261 -1.5976 1.00000
262 -1.5908 1.00000
263 -1.5727 1.00000
264 -1.5687 1.00000
265 -1.5666 1.00000
266 -1.5650 1.00000
267 -1.5593 1.00000
268 -1.5475 1.00000
269 -1.4093 1.00000
270 -1.4009 1.00000
271 -1.3968 1.00000
272 -1.3845 1.00000
273 -1.3782 1.00000
274 -1.3753 1.00000
275 -1.3479 1.00000
276 -1.3345 1.00000
277 -1.3297 1.00000
278 -1.3235 1.00000
279 -1.3131 1.00000
280 -1.2872 1.00000
281 -1.2772 1.00000
282 -1.2730 1.00000
283 -1.2692 1.00000
284 -1.2665 1.00000
285 -1.2451 1.00000
286 -1.2401 1.00000
287 -1.1652 1.00000
288 -1.1339 1.00000
289 -1.1201 1.00000
290 -1.1146 1.00000
291 -1.1108 1.00000
292 -1.1077 1.00000
293 -1.1035 1.00000
294 -1.0912 1.00000
295 -1.0034 1.00000
296 -0.9986 1.00000
297 -0.9971 1.00000
298 -0.8236 1.00000
299 -0.8203 1.00000
300 -0.7679 1.00000
301 -0.6061 1.00000
302 -0.6003 1.00000
303 -0.5914 1.00000
304 -0.5858 1.00000
305 -0.5841 1.00000
306 -0.5833 1.00000
307 -0.5287 1.00000
308 -0.5259 1.00000
309 -0.4710 1.00000
310 -0.4071 1.00000
311 -0.3907 1.00000
312 -0.3879 1.00000
313 -0.3843 1.00000
314 -0.3509 1.00000
315 -0.3364 1.00000
316 -0.2738 1.00000
317 -0.2544 1.00000
318 -0.2330 1.00000
319 -0.1863 1.00057
320 -0.1852 1.00064
321 -0.1827 1.00080
322 -0.0786 0.86956
323 -0.0718 0.78542
324 -0.0218 0.06414
325 -0.0207 0.05492
326 -0.0192 0.04425
327 -0.0182 0.03706
328 -0.0165 0.02595
329 -0.0126 0.00466
330 -0.0095 -0.00850
331 -0.0078 -0.01437
332 -0.0039 -0.02466
333 -0.0006 -0.03042
334 0.0034 -0.03424
335 0.0145 -0.03306
336 0.0460 -0.00819
337 0.0473 -0.00752
338 0.0492 -0.00662
339 0.1785 -0.00000
340 0.1981 -0.00000
341 0.2085 -0.00000
342 0.2129 -0.00000
343 0.2244 -0.00000
344 0.2271 -0.00000
345 0.2278 -0.00000
346 0.2400 -0.00000
347 0.2440 -0.00000
348 0.2456 -0.00000
349 0.2491 -0.00000
350 0.2505 -0.00000
351 0.2526 -0.00000
352 0.2942 -0.00000
353 0.3565 -0.00000
354 0.4524 -0.00000
355 0.5223 -0.00000
356 0.5255 -0.00000
357 0.5323 -0.00000
358 0.5575 -0.00000
359 0.5581 -0.00000
360 0.5596 -0.00000
361 0.6315 -0.00000
362 0.8877 -0.00000
363 0.8920 -0.00000
364 0.9344 -0.00000
365 2.0098 0.00000
366 2.0119 0.00000
367 2.0135 0.00000
368 2.0147 0.00000
369 2.0165 0.00000
370 2.0177 0.00000
371 2.2512 0.00000
372 2.2883 0.00000
373 2.2999 0.00000
374 2.3236 0.00000
375 2.3354 0.00000
376 2.3413 0.00000
377 2.3502 0.00000
378 2.3644 0.00000
379 2.4722 0.00000
380 2.5332 0.00000
381 2.5441 0.00000
382 2.5494 0.00000
383 2.5522 0.00000
384 2.5795 0.00000
385 2.6019 0.00000
386 2.6785 0.00000
387 2.6908 0.00000
388 2.6958 0.00000
389 3.0217 0.00000
390 3.0275 0.00000
391 3.0387 0.00000
392 3.6166 0.00000
393 3.6381 0.00000
394 3.6524 0.00000
395 3.6652 0.00000
396 3.7083 0.00000
397 3.7458 0.00000
398 4.2518 0.00000
399 4.4590 0.00000
400 4.4812 0.00000
401 4.5856 0.00000
402 4.6064 0.00000
403 4.6257 0.00000
404 4.7430 0.00000
405 4.7778 0.00000
406 5.1332 0.00000
407 5.3673 0.00000
408 5.4058 0.00000
409 5.4881 0.00000
410 5.5005 0.00000
411 5.5130 0.00000
412 5.5252 0.00000
413 5.5820 0.00000
414 5.6095 0.00000
415 5.7801 0.00000
416 5.8292 0.00000
417 5.9245 0.00000
418 5.9748 0.00000
419 6.0069 0.00000
420 6.0133 0.00000
421 6.0589 0.00000
422 6.0831 0.00000
423 6.1481 0.00000
424 6.2167 0.00000
425 6.3043 0.00000
426 6.3563 0.00000
427 6.4291 0.00000
428 6.4873 0.00000
429 6.5247 0.00000
430 6.5668 0.00000
431 6.5960 0.00000
432 6.6350 0.00000
433 6.6942 0.00000
434 6.7302 0.00000
435 6.7317 0.00000
436 6.8637 0.00000
437 6.9132 0.00000
438 7.1481 0.00000
439 7.1892 0.00000
440 7.2219 0.00000
441 7.2447 0.00000
442 7.2704 0.00000
443 7.3097 0.00000
444 7.3326 0.00000
445 7.3456 0.00000
446 7.3802 0.00000
447 7.4660 0.00000
448 10.5677 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -24.0574 1.00000
2 -22.1575 1.00000
3 -21.7023 1.00000
4 -20.8313 1.00000
5 -10.9816 1.00000
6 -9.9040 1.00000
7 -9.4132 1.00000
8 -8.7562 1.00000
9 -8.7304 1.00000
10 -8.1269 1.00000
11 -8.1207 1.00000
12 -8.0633 1.00000
13 -7.7479 1.00000
14 -7.4162 1.00000
15 -7.2653 1.00000
16 -7.2322 1.00000
17 -7.2317 1.00000
18 -7.2113 1.00000
19 -7.1029 1.00000
20 -6.9479 1.00000
21 -6.9054 1.00000
22 -6.9000 1.00000
23 -6.8943 1.00000
24 -6.8871 1.00000
25 -6.7503 1.00000
26 -6.7170 1.00000
27 -6.6774 1.00000
28 -6.6522 1.00000
29 -6.5576 1.00000
30 -6.5565 1.00000
31 -6.5194 1.00000
32 -6.4923 1.00000
33 -6.4863 1.00000
34 -6.3903 1.00000
35 -6.3826 1.00000
36 -6.3569 1.00000
37 -6.2787 1.00000
38 -6.2714 1.00000
39 -6.2666 1.00000
40 -6.1662 1.00000
41 -6.1561 1.00000
42 -6.1553 1.00000
43 -6.1310 1.00000
44 -6.1280 1.00000
45 -6.0210 1.00000
46 -6.0192 1.00000
47 -6.0063 1.00000
48 -5.9689 1.00000
49 -5.9218 1.00000
50 -5.9139 1.00000
51 -5.8455 1.00000
52 -5.8440 1.00000
53 -5.8221 1.00000
54 -5.8161 1.00000
55 -5.7976 1.00000
56 -5.7957 1.00000
57 -5.7806 1.00000
58 -5.7719 1.00000
59 -5.7581 1.00000
60 -5.7541 1.00000
61 -5.7521 1.00000
62 -5.7457 1.00000
63 -5.7382 1.00000
64 -5.7373 1.00000
65 -5.6651 1.00000
66 -5.6583 1.00000
67 -5.5892 1.00000
68 -5.5819 1.00000
69 -5.5278 1.00000
70 -5.5027 1.00000
71 -5.4915 1.00000
72 -5.4248 1.00000
73 -5.4117 1.00000
74 -5.3977 1.00000
75 -5.3972 1.00000
76 -5.3290 1.00000
77 -5.3261 1.00000
78 -5.2220 1.00000
79 -5.2085 1.00000
80 -5.1639 1.00000
81 -5.1107 1.00000
82 -5.0807 1.00000
83 -5.0581 1.00000
84 -5.0243 1.00000
85 -5.0113 1.00000
86 -4.9813 1.00000
87 -4.9661 1.00000
88 -4.9088 1.00000
89 -4.8773 1.00000
90 -4.8657 1.00000
91 -4.8519 1.00000
92 -4.8393 1.00000
93 -4.8072 1.00000
94 -4.8003 1.00000
95 -4.7858 1.00000
96 -4.7556 1.00000
97 -4.7287 1.00000
98 -4.6860 1.00000
99 -4.6695 1.00000
100 -4.6291 1.00000
101 -4.6066 1.00000
102 -4.5858 1.00000
103 -4.5787 1.00000
104 -4.5682 1.00000
105 -4.5491 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72413
E6 (eV) : -19.9472
E8 (eV) : -17.7769
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388714.81935387889.43772************ -398.75791 -11.41534 115.78917
Hartree398947.74568398286.18263************ -240.48284 -7.40767 125.34919
E(xc) -2990.76335 -2991.32889 -3010.59528 -0.55376 0.02744 -0.05985
Local ************************805613.90330 615.56942 25.33340 -236.34913
n-local 307.18345 307.29833 243.15832 -0.96377 -0.53288 -1.00682
augment 3335.56631 3336.19058 3451.79222 0.87710 -0.80041 -0.59777
Kinetic 9847.35306 9852.98646 10188.71418 23.46962 -6.64596 -3.89667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69143 -39.62606 -26.68560 0.02228 0.00879 -0.02662
-------------------------------------------------------------------------------------
Total -65.64500 -64.81970 2.67903 -0.81986 -1.43263 -0.79849
in kB -34.00785 -33.58030 1.38789 -0.42473 -0.74218 -0.41366
external pressure = -22.07 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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0.277E+01 0.685E+00 0.107E+04 -.279E+01 -.698E+00 -.107E+04 0.284E-01 0.108E-01 -.300E+00 -.197E-02 -.125E-02 -.590E-01
0.301E+01 -.447E+01 0.107E+04 -.303E+01 0.442E+01 -.107E+04 0.195E-01 0.466E-01 -.363E+00 -.191E-02 0.163E-02 -.570E-01
-.413E+01 0.402E+01 0.107E+04 0.408E+01 -.399E+01 -.107E+04 0.456E-01 -.392E-01 -.435E+00 0.803E-03 -.187E-02 -.579E-01
0.137E+00 0.902E+00 0.106E+04 -.165E+00 -.896E+00 -.106E+04 0.298E-01 -.571E-02 -.402E+00 -.140E-02 -.102E-02 -.558E-01
-.837E-01 0.643E+01 0.107E+04 0.219E-01 -.643E+01 -.107E+04 0.661E-01 0.397E-02 -.345E+00 -.162E-02 -.335E-02 -.578E-01
-.334E+00 -.341E+01 0.106E+04 0.347E+00 0.338E+01 -.106E+04 -.147E-01 0.475E-01 -.427E+00 0.101E-02 0.277E-03 -.566E-01
0.138E+02 0.202E+02 -.753E+03 -.137E+02 -.201E+02 0.753E+03 -.142E+00 -.937E-01 0.525E-01 -.547E-02 -.627E-02 -.146E+00
0.170E+02 -.625E+01 -.743E+03 -.170E+02 0.624E+01 0.743E+03 -.529E-02 0.859E-02 0.288E+00 -.559E-02 0.124E-02 -.141E+00
0.124E+02 0.106E+02 -.783E+03 -.123E+02 -.106E+02 0.783E+03 -.101E+00 -.398E-01 0.191E+00 -.512E-03 -.296E-02 -.140E+00
0.248E+01 -.409E+01 -.768E+03 -.253E+01 0.407E+01 0.768E+03 0.577E-01 0.239E-01 0.416E+00 0.913E-03 0.266E-02 -.139E+00
0.215E+01 0.160E+02 -.775E+03 -.212E+01 -.160E+02 0.775E+03 -.384E-01 -.886E-02 0.389E+00 -.276E-02 -.608E-02 -.142E+00
-.386E+01 -.481E+01 -.780E+03 0.387E+01 0.482E+01 0.779E+03 -.617E-02 -.125E-01 0.443E+00 0.153E-02 0.319E-02 -.138E+00
0.373E+01 0.681E+01 -.778E+03 -.375E+01 -.686E+01 0.778E+03 0.233E-01 0.623E-01 0.435E+00 -.400E-03 -.206E-02 -.139E+00
0.739E+01 -.627E+01 -.771E+03 -.737E+01 0.631E+01 0.770E+03 -.174E-01 -.465E-01 0.445E+00 -.284E-02 0.144E-02 -.138E+00
-.177E+02 -.895E+01 -.759E+03 0.177E+02 0.891E+01 0.759E+03 0.731E-01 0.352E-01 0.294E+00 0.589E-02 0.487E-02 -.146E+00
-.129E+02 0.158E+02 -.742E+03 0.129E+02 -.159E+02 0.742E+03 -.150E-01 0.453E-01 0.340E+00 0.867E-03 -.527E-02 -.149E+00
-.278E+01 -.123E+02 -.725E+03 0.284E+01 0.123E+02 0.725E+03 -.752E-01 0.135E-02 0.222E+00 -.113E-02 0.341E-02 -.148E+00
-.112E+02 0.662E+01 -.768E+03 0.112E+02 -.668E+01 0.768E+03 0.309E-01 0.530E-01 0.479E+00 0.498E-02 -.215E-02 -.142E+00
-.749E+01 -.178E+02 -.765E+03 0.747E+01 0.178E+02 0.765E+03 0.262E-01 0.301E-01 0.451E+00 0.321E-02 0.705E-02 -.141E+00
-.202E+01 -.198E+01 -.781E+03 0.201E+01 0.199E+01 0.781E+03 0.309E-01 0.801E-03 0.405E+00 0.253E-02 -.206E-03 -.139E+00
0.389E+01 -.196E+02 -.758E+03 -.391E+01 0.197E+02 0.758E+03 0.247E-01 -.309E-01 0.425E+00 -.188E-02 0.507E-02 -.141E+00
-.410E+01 0.673E+01 -.779E+03 0.410E+01 -.670E+01 0.779E+03 0.646E-02 -.312E-01 0.396E+00 0.661E-03 -.413E-02 -.141E+00
0.866E+01 0.568E+02 -.237E+04 -.909E+01 -.575E+02 0.237E+04 0.425E+00 0.786E+00 0.285E+01 -.116E-01 -.632E-02 -.234E+00
0.260E+02 0.684E+02 -.260E+04 -.260E+02 -.687E+02 0.260E+04 0.255E-01 0.345E+00 0.941E+00 -.140E-01 -.197E-01 -.195E+00
0.775E+02 0.583E+02 -.250E+04 -.781E+02 -.590E+02 0.250E+04 0.665E+00 0.743E+00 0.261E+01 -.215E-01 -.432E-02 -.193E+00
-.197E+02 0.723E+02 -.259E+04 0.198E+02 -.724E+02 0.259E+04 -.998E-01 0.145E+00 0.617E+00 0.403E-02 -.267E-01 -.204E+00
0.244E+02 -.883E+02 -.247E+04 -.241E+02 0.892E+02 0.246E+04 -.289E+00 -.864E+00 0.137E+01 -.159E-01 0.173E-01 -.198E+00
0.958E+01 -.239E+02 -.263E+04 -.964E+01 0.239E+02 0.263E+04 0.687E-01 -.417E-01 0.823E+00 -.307E-02 -.119E-02 -.177E+00
0.507E+02 -.362E+02 -.257E+04 -.510E+02 0.365E+02 0.257E+04 0.314E+00 -.227E+00 0.103E+01 -.796E-02 0.551E-02 -.175E+00
0.641E+01 0.927E+01 -.264E+04 -.642E+01 -.926E+01 0.264E+04 0.142E-01 -.411E-02 0.936E+00 -.178E-02 -.776E-02 -.177E+00
0.175E+02 0.229E+02 -.263E+04 -.175E+02 -.230E+02 0.263E+04 0.485E-01 0.187E+00 0.994E+00 -.251E-02 -.422E-02 -.175E+00
0.578E+01 0.136E+02 -.262E+04 -.592E+01 -.136E+02 0.262E+04 0.143E+00 0.207E-01 0.100E+01 0.884E-02 -.741E-03 -.179E+00
-.244E+02 0.211E+02 -.263E+04 0.244E+02 -.212E+02 0.263E+04 0.397E-01 0.324E-01 0.900E+00 0.127E-01 -.962E-02 -.182E+00
-.819E+02 0.224E+02 -.253E+04 0.824E+02 -.224E+02 0.253E+04 -.400E+00 0.937E-01 0.570E+00 0.247E-01 -.183E-02 -.215E+00
-.124E+02 -.204E+02 -.263E+04 0.124E+02 0.204E+02 0.263E+04 0.700E-02 0.572E-01 0.908E+00 0.369E-02 0.690E-02 -.177E+00
-.476E+02 -.859E+02 -.252E+04 0.480E+02 0.863E+02 0.252E+04 -.381E+00 -.344E+00 0.121E+00 0.105E-01 0.257E-01 -.208E+00
-.394E+01 -.513E+02 -.262E+04 0.400E+01 0.514E+02 0.262E+04 -.697E-01 0.933E-02 0.864E+00 0.120E-02 0.137E-01 -.179E+00
-.342E+02 -.308E+02 -.262E+04 0.342E+02 0.307E+02 0.262E+04 0.126E+00 0.584E-01 0.904E+00 0.146E-01 0.123E-01 -.183E+00
-.617E+02 0.774E+02 -.295E+03 0.676E+02 -.843E+02 0.296E+03 -.547E+01 0.653E+01 -.741E+00 0.602E-02 -.507E-02 -.451E-01
-.555E+02 -.797E+02 -.292E+03 0.597E+02 0.861E+02 0.291E+03 -.423E+01 -.644E+01 0.846E+00 0.468E-02 0.113E-01 -.351E-01
-.395E+02 0.233E+02 -.311E+03 0.469E+02 -.256E+02 0.312E+03 -.754E+01 0.235E+01 -.120E+01 -.155E-01 0.296E-02 -.321E-01
0.196E+02 -.935E+02 -.317E+03 -.198E+02 0.101E+03 0.318E+03 0.112E+00 -.799E+01 -.879E+00 -.916E-02 0.535E-02 -.210E-01
0.125E+01 0.704E+01 -.175E+04 -.416E+02 -.679E+01 0.175E+04 0.398E+02 -.312E+00 -.215E+01 -.122E-02 0.308E-01 -.273E+00
0.175E+03 0.166E+02 -.185E+04 -.211E+03 -.432E+02 0.184E+04 0.352E+02 0.265E+02 0.601E+01 -.671E-01 0.137E-01 -.139E+00
-.316E+03 0.567E+02 -.156E+04 0.363E+03 -.598E+02 0.154E+04 -.474E+02 0.354E+01 0.119E+02 0.223E+00 -.481E-02 -.108E+00
0.163E+03 -.225E+03 -.158E+04 -.194E+03 0.266E+03 0.158E+04 0.312E+02 -.398E+02 0.471E+00 -.134E+00 0.190E+00 -.443E-01
0.635E+02 0.215E+03 -.163E+04 -.681E+02 -.223E+03 0.164E+04 0.457E+01 0.692E+01 -.304E+01 -.134E-01 -.291E-01 -.266E-01
-----------------------------------------------------------------------------------------------
-.468E+02 0.764E+01 -.516E+01 0.114E-12 -.142E-12 -.200E-10 0.468E+02 -.786E+01 0.115E+02 -.467E-02 0.214E+00 -.632E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01453 6.37165 0.02063 -0.000146 -0.000358 -0.013960
9.62957 8.77063 0.01498 0.000480 0.002818 -0.017306
8.24529 6.37204 0.02318 0.002727 0.000999 -0.019751
6.85815 8.77159 0.01869 -0.000881 0.003799 -0.014325
12.40243 3.96884 0.02285 -0.003963 0.002140 -0.015430
11.01699 1.56934 0.02424 0.001868 -0.001195 -0.004493
9.63064 3.97052 0.02035 0.002311 -0.001338 -0.010214
2.70147 1.57208 0.02142 0.006942 -0.000791 -0.001948
15.17344 8.77174 0.02286 -0.004762 0.001062 -0.021174
13.78555 6.37107 0.02070 -0.004136 0.000932 -0.023977
12.40092 8.77044 0.01958 -0.000810 -0.001248 -0.017115
5.47290 6.37163 0.02236 -0.004965 0.003254 -0.032226
8.24465 1.56832 0.02255 -0.000219 -0.005193 -0.009238
6.85889 3.96969 0.02154 0.001710 -0.004213 -0.029094
5.47115 1.56889 0.02385 -0.001183 -0.000329 -0.003751
4.08561 3.96920 0.02253 -0.000634 -0.004176 -0.009719
12.40058 7.16742 2.31391 0.000051 -0.000775 0.003001
11.01610 4.76771 2.31395 0.005820 0.001048 0.002170
9.63083 7.16900 2.31769 0.007922 0.002029 -0.005404
13.79004 4.76640 2.31774 0.000752 0.000533 -0.000016
11.01573 9.56862 2.31431 0.002617 -0.002981 0.005736
4.09208 2.37196 2.32704 0.016067 0.003977 0.027964
8.24685 9.57107 2.30920 0.008882 0.002549 0.005890
12.41085 2.37104 2.32341 0.009644 -0.001953 -0.000829
8.24454 4.76712 2.31506 0.008946 -0.006419 -0.022732
6.86017 7.16768 2.31408 -0.003985 0.006588 -0.032932
5.47335 4.76675 2.31320 0.003117 -0.002420 -0.009687
15.17254 7.16565 2.31169 -0.001943 0.000018 -0.012314
9.63105 2.36852 2.31649 0.003854 -0.008277 -0.008394
13.78629 9.57012 2.31722 0.000019 -0.001552 0.005003
6.85622 2.36940 2.31721 0.002632 -0.001679 0.007065
16.56085 9.56879 2.31710 -0.000698 0.009871 -0.006137
5.47761 3.16687 4.58506 0.008769 0.013907 0.012092
4.08644 5.56525 4.56416 -0.000598 0.001157 -0.040595
2.71065 3.16556 4.59398 0.009018 0.004685 -0.010545
12.39611 5.56035 4.56821 0.011201 0.002950 -0.002965
6.86012 0.76527 4.57786 -0.013351 -0.002918 -0.001263
11.01683 7.96457 4.57195 0.002451 0.003306 -0.000629
4.08646 0.76031 4.57338 0.004779 0.012259 0.009200
13.78895 7.97072 4.56557 0.004383 0.002332 -0.006235
9.62991 5.55947 4.57726 0.031315 0.001839 -0.057411
8.25054 3.15603 4.56764 0.010977 0.001383 -0.026655
6.86796 5.56703 4.56045 -0.008683 0.014241 -0.062461
11.02022 3.15911 4.57048 0.028281 -0.016730 -0.023547
8.24320 7.96817 4.56838 0.002211 0.056583 -0.060831
1.31657 0.76576 4.57289 0.017108 0.010277 0.012608
5.47266 7.97403 4.56329 -0.001329 0.027623 -0.041275
9.63167 0.76636 4.57695 0.011188 -0.002422 -0.005797
6.86053 3.95134 6.82372 -0.022428 0.042902 -0.086012
5.46812 1.54122 6.87523 -0.007250 0.006970 0.024962
4.06779 3.97246 6.87944 -0.020347 0.026407 0.020032
8.24987 1.54890 6.88785 -0.006632 0.012162 -0.046918
5.48338 6.39114 6.81605 0.001249 0.042448 -0.065535
15.17094 8.76534 6.87627 0.010067 0.005744 0.003723
13.76894 6.37451 6.84213 0.004686 0.017814 0.000728
12.39929 8.76084 6.87258 0.003873 -0.000870 0.018985
2.69885 1.54936 6.87596 0.000685 0.021788 0.029338
12.39255 3.95816 6.87580 0.018241 0.012177 0.010905
11.01685 1.55560 6.87498 0.015444 0.004353 0.020831
9.65203 3.95420 6.86815 0.043023 0.012327 -0.115439
9.63075 8.75659 6.87314 0.021978 0.052190 0.018270
8.26971 6.38214 6.86547 0.013512 0.057480 -0.129302
6.86509 8.76470 6.87322 -0.009400 0.032167 0.005081
11.01264 6.35747 6.87576 0.043700 0.027479 0.013316
8.04549 3.72837 9.23960 0.468239 -0.362372 -0.259429
7.96882 5.26899 9.04510 -0.074173 0.003508 -0.162375
5.53338 4.66990 9.41040 -0.170000 0.057162 -0.113466
4.61000 5.91155 9.36420 -0.163197 -0.183150 -0.113212
7.41036 4.45660 9.15369 -0.612050 -0.030556 -0.206817
4.59625 4.93478 9.25894 0.093575 -0.067052 0.432927
8.80565 4.01223 11.27758 0.094583 0.469559 0.437204
6.58185 5.21895 11.62617 0.082472 0.910760 0.267002
7.40372 4.04324 11.65713 -0.005609 -1.298591 0.586851
-----------------------------------------------------------------------------------
total drift: 0.000699 -0.002650 0.005094
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7848555247 eV
energy without entropy= -454.7854655644 energy(sigma->0) = -454.78505887
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.215 7.201 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.202 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.214 7.203 7.791
14 0.376 0.214 7.202 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.197 7.835
20 0.366 0.273 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.835
24 0.365 0.273 7.196 7.835
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.198 7.837
27 0.365 0.274 7.198 7.838
28 0.365 0.274 7.198 7.837
29 0.365 0.274 7.197 7.836
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.274 7.195 7.834
33 0.367 0.277 7.189 7.833
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.191 7.832
36 0.365 0.273 7.197 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.366 0.273 7.198 7.837
42 0.367 0.275 7.198 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.201 7.839
46 0.366 0.274 7.197 7.837
47 0.367 0.275 7.196 7.838
48 0.366 0.273 7.199 7.838
49 0.362 0.228 7.206 7.796
50 0.374 0.213 7.209 7.795
51 0.357 0.213 7.205 7.775
52 0.375 0.214 7.208 7.797
53 0.374 0.218 7.220 7.812
54 0.376 0.216 7.202 7.794
55 0.377 0.216 7.209 7.802
56 0.376 0.216 7.200 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.215 7.203 7.794
59 0.376 0.216 7.201 7.793
60 0.377 0.217 7.214 7.808
61 0.377 0.218 7.199 7.794
62 0.381 0.219 7.219 7.819
63 0.376 0.217 7.201 7.794
64 0.377 0.217 7.201 7.795
65 1.175 0.656 0.369 2.199
66 1.142 0.626 0.345 2.113
67 1.164 0.656 0.348 2.168
68 1.168 0.622 0.347 2.136
69 0.148 0.643 0.000 0.791
70 0.148 0.638 0.000 0.786
71 0.155 0.624 0.000 0.779
72 0.155 0.625 0.000 0.781
73 0.522 0.697 0.117 1.336
--------------------------------------------------
tot 29.47 21.43 462.37 513.27
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 0.01 0.01
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): 6553.600
User time (sec): 5089.392
System time (sec): 1464.207
Elapsed time (sec): 6560.814
Maximum memory used (kb): 221012.
Average memory used (kb): N/A
Minor page faults: 189652
Major page faults: 0
Voluntary context switches: 3347