./iterations/neb0_image02_iter28_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 15:05:08
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.914 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80
26 2.81
5 0.912 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80
20 2.80
6 0.912 0.164 0.001- 5 2.77 8 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 14 2.77 5 2.77 1 2.77 6 2.77 3 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 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 32 2.80 30 2.80
28 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.81
11 0.662 0.914 0.001- 10 2.77 1 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.662 0.164 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.412 0.164 0.001- 11 2.77 8 2.77 16 2.77 2 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 20 2.80 27 2.80
22 2.80
17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.746 0.497 0.080- 36 2.76 17 2.77 41 2.77 44 2.77 29 2.77 24 2.77 19 2.77 20 2.77
25 2.77 5 2.80 7 2.80 1 2.80
19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 26 2.77 25 2.77 41 2.77 23 2.77
18 2.77 3 2.80 1 2.80 2 2.81
20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.81
21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 37 2.77 19 2.77 30 2.77 31 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.246 0.247 0.080- 31 2.76 33 2.76 39 2.77 27 2.77 24 2.77 20 2.77 35 2.77 21 2.77
23 2.77 16 2.80 15 2.80 8 2.81
23 0.246 0.997 0.080- 39 2.77 46 2.77 21 2.77 24 2.77 32 2.77 45 2.77 19 2.77 22 2.77
26 2.78 8 2.80 2 2.80 4 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 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.497 0.080- 43 2.76 41 2.77 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77
18 2.77 14 2.80 3 2.80 7 2.80
26 0.246 0.747 0.080- 47 2.76 45 2.76 43 2.76 25 2.77 32 2.77 19 2.77 27 2.77 28 2.77
23 2.78 12 2.80 3 2.80 4 2.81
27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77
33 2.77 16 2.80 14 2.80 12 2.80
28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 17 2.77 26 2.77 32 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 37 2.77 25 2.77 21 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 30 2.77 29 2.77 28 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.330 0.158- 49 2.76 35 2.76 22 2.76 31 2.77 34 2.77 43 2.77 27 2.77 37 2.77
42 2.77 39 2.78 50 2.80 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 47 2.77 40 2.77 36 2.78
43 2.78 53 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 24 2.78 51 2.78 46 2.78
20 2.78 44 2.78 58 2.79 57 2.79
36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 55 2.77
34 2.78 40 2.78 64 2.80 58 2.80
37 0.579 0.080 0.157- 30 2.76 42 2.77 48 2.77 40 2.77 31 2.77 21 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78
41 2.78 56 2.80 61 2.80 64 2.80
39 0.329 0.079 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 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 2.77
55 2.78 36 2.78 56 2.80 54 2.80
41 0.579 0.579 0.158- 43 2.76 25 2.77 36 2.77 42 2.77 18 2.77 44 2.77 19 2.77 45 2.78
38 2.78 64 2.79 62 2.80 60 2.80
42 0.580 0.329 0.157- 29 2.76 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.77 33 2.77 60 2.81 52 2.82
43 0.330 0.580 0.157- 25 2.76 41 2.76 27 2.76 26 2.76 53 2.77 45 2.77 33 2.77 42 2.77
34 2.78 47 2.78 49 2.78 62 2.82
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.80
45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 47 2.77 46 2.77 23 2.77 38 2.77
41 2.78 63 2.79 61 2.79 62 2.81
46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.079 0.830 0.157- 53 2.76 32 2.76 26 2.76 28 2.76 46 2.77 40 2.77 48 2.77 45 2.77
34 2.77 43 2.78 63 2.80 54 2.80
48 0.829 0.080 0.157- 42 2.76 30 2.77 37 2.77 32 2.77 44 2.77 40 2.77 29 2.77 47 2.77
46 2.77 59 2.79 54 2.80 52 2.81
49 0.414 0.411 0.235- 65 2.70 33 2.76 52 2.76 42 2.76 60 2.78 50 2.78 43 2.78 62 2.79
51 2.79 53 2.80
50 0.413 0.161 0.236- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.78 37 2.79 39 2.79 51 2.80
33 2.80
51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81
34 2.81
52 0.663 0.162 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.81 37 2.81
42 2.82
53 0.163 0.665 0.235- 63 2.75 68 2.75 47 2.76 54 2.76 43 2.77 62 2.77 34 2.78 51 2.80
49 2.80 55 2.81
54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80
47 2.80
55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.77 51 2.78 40 2.78 58 2.78 34 2.79
53 2.81
56 0.663 0.912 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.79
39 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79
36 2.80
59 0.913 0.162 0.236- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.664 0.412 0.237- 58 2.75 64 2.76 59 2.76 49 2.78 52 2.78 62 2.78 44 2.80 41 2.80
42 2.81
61 0.413 0.912 0.236- 62 2.75 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 45 2.79 38 2.80
39 2.80
62 0.414 0.663 0.237- 66 2.47 64 2.75 61 2.75 63 2.77 53 2.77 60 2.78 49 2.79 41 2.80
45 2.81 43 2.82
63 0.163 0.913 0.236- 53 2.75 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 45 2.79 47 2.80
46 2.80
64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.528 0.385 0.319- 69 0.98 66 1.59 49 2.70
66 0.441 0.549 0.312- 69 1.00 65 1.59 62 2.47
67 0.257 0.483 0.324- 70 0.98 68 1.56
68 0.107 0.612 0.322- 70 0.98 67 1.56 53 2.75
69 0.433 0.464 0.318- 65 0.98 66 1.00
70 0.159 0.512 0.317- 68 0.98 67 0.98
71 0.583 0.421 0.388-
72 0.319 0.547 0.399-
73 0.456 0.424 0.400-
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)
0.661917630 0.663735350 0.000652470
0.412074530 0.913540000 0.000519150
0.412086820 0.663707200 0.000727980
0.162042320 0.913689050 0.000577670
0.912164580 0.413486550 0.000720270
0.912107200 0.163609570 0.000686000
0.662087990 0.413631250 0.000605300
0.161942980 0.163790100 0.000669470
0.912024600 0.913706560 0.000721960
0.911924580 0.663689580 0.000685200
0.662016800 0.913592870 0.000627270
0.162063640 0.663681930 0.000738960
0.662164480 0.163510330 0.000666830
0.412124940 0.413595870 0.000725320
0.412062700 0.163564550 0.000728220
0.162039750 0.413573420 0.000680940
0.745510630 0.746627480 0.079704320
0.745629380 0.496718880 0.079658910
0.495490320 0.746804600 0.079846260
0.995898250 0.496632130 0.079891880
0.495402540 0.996749140 0.079695420
0.245507480 0.247234620 0.080003210
0.245526220 0.997017490 0.079530580
0.996067210 0.247241570 0.080025270
0.495298010 0.496853430 0.079769220
0.245605650 0.746642930 0.079791780
0.245415610 0.496710760 0.079830320
0.995712350 0.746323870 0.079716160
0.745549490 0.246828740 0.079746840
0.745419320 0.996836120 0.079774190
0.494981360 0.247030320 0.079800840
0.995720350 0.996559690 0.079783940
0.329064780 0.329874910 0.157717200
0.079027750 0.579772830 0.157268020
0.079995300 0.329958710 0.158164410
0.828854780 0.579280710 0.157243990
0.579256840 0.079880960 0.157466040
0.579126100 0.829606110 0.157329890
0.329213900 0.079338240 0.157339040
0.828936460 0.830098840 0.157150780
0.579177500 0.579153600 0.157545710
0.579661040 0.329111430 0.157267200
0.329702070 0.579539840 0.157291040
0.829330020 0.329386710 0.157343880
0.328927540 0.829712430 0.157313920
0.078927410 0.079794820 0.157284500
0.078837270 0.830068630 0.157223670
0.828886000 0.079910470 0.157499200
0.414190620 0.411046500 0.235098550
0.413385430 0.160871470 0.236321700
0.161076510 0.413627880 0.236809340
0.663400210 0.161857600 0.237105170
0.162604470 0.665234500 0.234884290
0.912138200 0.912915170 0.236430720
0.910323120 0.663778920 0.235427030
0.662502110 0.912469670 0.236308560
0.163029820 0.161152340 0.236367720
0.911762080 0.412228170 0.236394960
0.912783640 0.162116810 0.236369300
0.664017030 0.411973010 0.236636230
0.412975260 0.911694950 0.236332110
0.413698400 0.663007640 0.237016860
0.163158540 0.912536630 0.236334080
0.662367240 0.662075550 0.236417580
0.527664980 0.384555460 0.319172160
0.441362080 0.548595080 0.312491290
0.256775480 0.482598030 0.323965640
0.107486580 0.612329650 0.322381740
0.432920790 0.464367390 0.317601730
0.159276510 0.511515460 0.317321020
0.583472050 0.421477640 0.388381470
0.319320170 0.546712840 0.398690440
0.455968360 0.424175920 0.399771080
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)
0.66191763 0.66373535 0.00065247
0.41207453 0.91354000 0.00051915
0.41208682 0.66370720 0.00072798
0.16204232 0.91368905 0.00057767
0.91216458 0.41348655 0.00072027
0.91210720 0.16360957 0.00068600
0.66208799 0.41363125 0.00060530
0.16194298 0.16379010 0.00066947
0.91202460 0.91370656 0.00072196
0.91192458 0.66368958 0.00068520
0.66201680 0.91359287 0.00062727
0.16206364 0.66368193 0.00073896
0.66216448 0.16351033 0.00066683
0.41212494 0.41359587 0.00072532
0.41206270 0.16356455 0.00072822
0.16203975 0.41357342 0.00068094
0.74551063 0.74662748 0.07970432
0.74562938 0.49671888 0.07965891
0.49549032 0.74680460 0.07984626
0.99589825 0.49663213 0.07989188
0.49540254 0.99674914 0.07969542
0.24550748 0.24723462 0.08000321
0.24552622 0.99701749 0.07953058
0.99606721 0.24724157 0.08002527
0.49529801 0.49685343 0.07976922
0.24560565 0.74664293 0.07979178
0.24541561 0.49671076 0.07983032
0.99571235 0.74632387 0.07971616
0.74554949 0.24682874 0.07974684
0.74541932 0.99683612 0.07977419
0.49498136 0.24703032 0.07980084
0.99572035 0.99655969 0.07978394
0.32906478 0.32987491 0.15771720
0.07902775 0.57977283 0.15726802
0.07999530 0.32995871 0.15816441
0.82885478 0.57928071 0.15724399
0.57925684 0.07988096 0.15746604
0.57912610 0.82960611 0.15732989
0.32921390 0.07933824 0.15733904
0.82893646 0.83009884 0.15715078
0.57917750 0.57915360 0.15754571
0.57966104 0.32911143 0.15726720
0.32970207 0.57953984 0.15729104
0.82933002 0.32938671 0.15734388
0.32892754 0.82971243 0.15731392
0.07892741 0.07979482 0.15728450
0.07883727 0.83006863 0.15722367
0.82888600 0.07991047 0.15749920
0.41419062 0.41104650 0.23509855
0.41338543 0.16087147 0.23632170
0.16107651 0.41362788 0.23680934
0.66340021 0.16185760 0.23710517
0.16260447 0.66523450 0.23488429
0.91213820 0.91291517 0.23643072
0.91032312 0.66377892 0.23542703
0.66250211 0.91246967 0.23630856
0.16302982 0.16115234 0.23636772
0.91176208 0.41222817 0.23639496
0.91278364 0.16211681 0.23636930
0.66401703 0.41197301 0.23663623
0.41297526 0.91169495 0.23633211
0.41369840 0.66300764 0.23701686
0.16315854 0.91253663 0.23633408
0.66236724 0.66207555 0.23641758
0.52766498 0.38455546 0.31917216
0.44136208 0.54859508 0.31249129
0.25677548 0.48259803 0.32396564
0.10748658 0.61232965 0.32238174
0.43292079 0.46436739 0.31760173
0.15927651 0.51151546 0.31732102
0.58347205 0.42147764 0.38838147
0.31932017 0.54671284 0.39869044
0.45596836 0.42417592 0.39977108
position of ions in cartesian coordinates (Angst):
11.01799741 6.37287923 0.01895583
9.63279156 8.77138771 0.01508256
8.24799234 6.37260895 0.02114957
6.86153589 8.77281882 0.01678271
12.40521858 3.97010623 0.02092558
11.01940202 1.57090327 0.01992995
9.63344675 3.97149557 0.01758542
2.70340764 1.57263663 0.01944972
15.17661094 8.77298694 0.02097468
13.78954556 6.37243977 0.01990671
12.40416941 8.77189534 0.01822371
5.47587044 6.37236632 0.02146857
8.24776213 1.56995041 0.01937302
6.86193547 3.97115587 0.02107230
5.47520945 1.57047101 0.02115655
4.08914171 3.97094031 0.01978295
12.40429291 7.16877105 2.31560270
11.02025380 4.76926449 2.31428343
9.63332477 7.17047167 2.31972640
13.79447866 4.76843155 2.32105177
11.01790647 9.57032331 2.31534413
4.09244930 2.37383224 2.32428617
8.24904047 9.57289988 2.31055513
12.41386795 2.37389897 2.32492707
8.24560099 4.77055637 2.31748820
6.86198240 7.16891939 2.31814362
5.47438911 4.76918652 2.31926330
15.17657113 7.16585592 2.31594668
9.63411472 2.36993517 2.31683801
13.79029950 9.57115845 2.31763259
6.85720856 2.37187065 2.31840684
16.56382943 9.56850430 2.31791585
5.47695294 3.16730601 4.58206499
4.09011404 5.56671002 4.56901522
2.71600924 3.16811062 4.59505752
12.40064275 5.56198492 4.56831710
6.86497830 0.76697996 4.57476818
11.01959222 7.96549340 4.57081270
4.08976887 0.76176901 4.57107853
13.79194594 7.97022436 4.56560912
9.63179127 5.56076446 4.57708279
8.25105612 3.15997543 4.56899140
6.86802341 5.56447296 4.56968401
11.02063695 3.16261854 4.57121914
8.24625537 7.96651423 4.57034873
1.31739879 0.76615288 4.56949401
5.47550431 7.96993430 4.56772675
9.63275523 0.76726330 4.57573156
6.87070515 3.94667800 6.83017981
5.47494547 1.54461330 6.86571526
4.07876426 3.97146321 6.87988238
8.25230072 1.55408166 6.88847696
5.49047316 6.38727337 6.82395504
15.17348339 8.76538838 6.86888256
13.77228558 6.37329757 6.83972294
12.40332360 8.76111090 6.86533351
2.70083503 1.54731008 6.86705225
12.39378034 3.95802385 6.86784364
11.01862660 1.55657048 6.86709816
9.64564146 3.95557392 6.87485312
9.63254992 8.75367239 6.86601770
8.26198179 6.36589210 6.88591134
6.86752292 8.76175382 6.86607493
11.01378117 6.35694260 6.86850081
7.98193221 3.69232331 9.27272092
7.93444598 5.26735572 9.07862553
5.52210164 4.63368263 9.41198307
4.58611131 5.87930552 9.36596695
7.37394632 4.45864047 9.22709614
4.60144269 4.91133439 9.21894083
8.80533581 4.04683297 11.28341827
6.57094552 5.24928332 11.58291870
7.40667302 4.07274060 11.61431390
--------------------------------------------------------------------------------------------------------
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 4649 (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) : 0.4229367E+04 (-0.2538758E+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 239,
dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem
Tr[quadrupol] -14426.142774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634231
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403600.40167778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97625304
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00002166
eigenvalues EBANDS = 2469.51051769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.36731243 eV
energy without entropy = 4229.36729077 energy(sigma->0) = 4229.36730521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4332880E+04 (-0.3928424E+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 239,
dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem
Tr[quadrupol] -14426.142774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634231
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403600.40167778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97625304
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00283193
eigenvalues EBANDS = -1863.37236489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.51275987 eV
energy without entropy = -103.51559180 energy(sigma->0) = -103.51370385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3230142E+03 (-0.3018348E+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 239,
dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem
Tr[quadrupol] -14426.142774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634231
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403600.40167778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97625304
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00945548
eigenvalues EBANDS = -2186.39318444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.52695587 eV
energy without entropy = -426.53641135 energy(sigma->0) = -426.53010770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8534390E+01 (-0.8435065E+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 239,
dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem
Tr[quadrupol] -14426.142774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634231
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403600.40167778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97625304
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01148930
eigenvalues EBANDS = -2194.92960851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06134613 eV
energy without entropy = -435.07283543 energy(sigma->0) = -435.06517589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.2855856E+00 (-0.2848841E+00)
number of electron 674.0000012 magnetization 69.8793122
augmentation part 188.3754490 magnetization 53.5869686
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem
Tr[quadrupol] -14426.142774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10020E+02 rms(broyden)= 0.10019E+02
rms(prec ) = 0.10094E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634231
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403600.40167778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97625304
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01158650
eigenvalues EBANDS = -2195.21529133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.34693174 eV
energy without entropy = -435.35851824 energy(sigma->0) = -435.35079391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4703111E+02 (-0.1102878E+02)
number of electron 674.0000013 magnetization 67.0641918
augmentation part 199.4330781 magnetization 50.3424096
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.752384 electrons x Angstroem
Tr[quadrupol] -14412.660737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016561 eV
added-field ion interaction 8.585063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72068E+01 rms(broyden)= 0.72063E+01
rms(prec ) = 0.76889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9251
0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.22077332
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -402760.95224441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15630926
PAW double counting = 52130.73460398 -50422.64958964
entropy T*S EENTRO = 0.01935122
eigenvalues EBANDS = -2910.61895852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.31582298 eV
energy without entropy = -388.33517420 energy(sigma->0) = -388.32227339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) :-0.3854091E+03 (-0.4093246E+02)
number of electron 674.0000012 magnetization 65.4984755
augmentation part 182.4456826 magnetization 47.2200803
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.286388 electrons x Angstroem
Tr[quadrupol] -14432.009787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.156113 eV
added-field ion interaction -127.999182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14581E+02 rms(broyden)= 0.14581E+02
rms(prec ) = 0.19389E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6198
1.0855 0.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.49697548
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403614.84685386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.61738690
PAW double counting = 56211.53976356 -54537.48288919
entropy T*S EENTRO = 0.00468202
eigenvalues EBANDS = -2262.82793629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -773.72493957 eV
energy without entropy = -773.72962159 energy(sigma->0) = -773.72650025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10029
total energy-change (2. order) : 0.2776986E+03 (-0.1084724E+02)
number of electron 674.0000013 magnetization 62.7387784
augmentation part 196.0541350 magnetization 50.3792030
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.090489 electrons x Angstroem
Tr[quadrupol] -14431.119237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.127848 eV
added-field ion interaction 61.276749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90591E+01 rms(broyden)= 0.90588E+01
rms(prec ) = 0.10259E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
1.4139 0.3286 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.80117202
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403374.33605295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.60787088
PAW double counting = 58211.33762178 -56561.77237140
entropy T*S EENTRO = -0.02442711
eigenvalues EBANDS = -2391.41409940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.02635436 eV
energy without entropy = -496.00192725 energy(sigma->0) = -496.01821199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) : 0.7984157E+02 (-0.6879184E+01)
number of electron 674.0000013 magnetization 60.2059382
augmentation part 199.9967287 magnetization 48.8614126
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.591182 electrons x Angstroem
Tr[quadrupol] -14410.781029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010224 eV
added-field ion interaction -12.037258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57321E+01 rms(broyden)= 0.57316E+01
rms(prec ) = 0.77073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
1.7120 0.6339 0.3846 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.60478880
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -402760.96770302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.55295480
PAW double counting = 60922.60301791 -59301.85894135
entropy T*S EENTRO = -0.02655075
eigenvalues EBANDS = -2827.86628060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18478239 eV
energy without entropy = -416.15823164 energy(sigma->0) = -416.17593214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) : 0.4186669E+02 (-0.3763905E+01)
number of electron 674.0000013 magnetization 58.1207321
augmentation part 200.4270411 magnetization 42.3657168
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.409448 electrons x Angstroem
Tr[quadrupol] -14429.908390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.058116 eV
added-field ion interaction -45.519206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30110E+01 rms(broyden)= 0.30108E+01
rms(prec ) = 0.39607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7255
1.9203 0.5967 0.5967 0.3880 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.07494892
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403230.86466723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77419417
PAW double counting = 61368.34021798 -59741.44402241
entropy T*S EENTRO = 0.01955105
eigenvalues EBANDS = -2290.99224669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.31809240 eV
energy without entropy = -374.33764345 energy(sigma->0) = -374.32460941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10379
total energy-change (2. order) :-0.1793647E+02 (-0.1978779E+01)
number of electron 674.0000013 magnetization 56.6032886
augmentation part 200.5023492 magnetization 41.1479952
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.577339 electrons x Angstroem
Tr[quadrupol] -14435.599902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009751 eV
added-field ion interaction 22.090700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45038E+01 rms(broyden)= 0.45032E+01
rms(prec ) = 0.59876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6971
2.1902 0.7029 0.4571 0.4571 0.1269 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.73321972
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403312.81158984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85024665
PAW double counting = 62058.84772840 -60436.52412390
entropy T*S EENTRO = -0.02114256
eigenvalues EBANDS = -2289.10283733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.25456706 eV
energy without entropy = -392.23342450 energy(sigma->0) = -392.24751954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9928
total energy-change (2. order) : 0.1579951E+02 (-0.5622575E+00)
number of electron 674.0000013 magnetization 55.8154286
augmentation part 200.7971748 magnetization 40.6618557
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.638828 electrons x Angstroem
Tr[quadrupol] -14430.037221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011939 eV
added-field ion interaction 22.537452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27683E+01 rms(broyden)= 0.27682E+01
rms(prec ) = 0.34699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
2.0172 0.6606 0.6606 0.4274 0.4274 0.1266 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.17778379
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403207.03421976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49266609
PAW double counting = 62682.94741308 -61067.72135506
entropy T*S EENTRO = -0.00814480
eigenvalues EBANDS = -2372.08313429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.45505915 eV
energy without entropy = -376.44691435 energy(sigma->0) = -376.45234421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) : 0.2783382E+01 (-0.2874838E+00)
number of electron 674.0000013 magnetization 54.6822993
augmentation part 201.2108289 magnetization 38.5671881
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.623087 electrons x Angstroem
Tr[quadrupol] -14425.572557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011358 eV
added-field ion interaction 16.404986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19896E+01 rms(broyden)= 0.19895E+01
rms(prec ) = 0.25481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
2.0888 0.6436 0.6436 0.6266 0.3727 0.3727 0.1267 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.04589887
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403107.63042606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40814048
PAW double counting = 62286.56887068 -60667.16779479
entropy T*S EENTRO = -0.00130315
eigenvalues EBANDS = -2466.66899461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.67167677 eV
energy without entropy = -373.67037362 energy(sigma->0) = -373.67124239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) :-0.1425388E+01 (-0.1642121E+00)
number of electron 674.0000013 magnetization 53.0669391
augmentation part 201.1122861 magnetization 37.2575923
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.543507 electrons x Angstroem
Tr[quadrupol] -14422.647750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008642 eV
added-field ion interaction 19.174588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12539E+01 rms(broyden)= 0.12538E+01
rms(prec ) = 0.13101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6409
2.1422 0.7739 0.7739 0.6133 0.3974 0.3974 0.1267 0.3033 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.81821699
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403052.69069649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.14412552
PAW double counting = 62471.27081176 -60853.32921676
entropy T*S EENTRO = -0.01405528
eigenvalues EBANDS = -2521.07018241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.09706485 eV
energy without entropy = -375.08300957 energy(sigma->0) = -375.09237976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10428
total energy-change (2. order) :-0.5013574E+01 (-0.1163308E+00)
number of electron 674.0000013 magnetization 50.9971441
augmentation part 201.0469758 magnetization 35.8488301
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.465248 electrons x Angstroem
Tr[quadrupol] -14420.720725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006332 eV
added-field ion interaction 13.637431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16007E+01 rms(broyden)= 0.16006E+01
rms(prec ) = 0.19474E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
2.0468 0.8407 0.8407 0.6963 0.6963 0.3944 0.3944 0.1267 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.28336949
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403039.30755483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.93867775
PAW double counting = 62658.33574564 -61041.51480324
entropy T*S EENTRO = -0.01695896
eigenvalues EBANDS = -2529.60304696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.11063929 eV
energy without entropy = -380.09368034 energy(sigma->0) = -380.10498631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10633
total energy-change (2. order) :-0.2534175E+01 (-0.1348053E+00)
number of electron 674.0000013 magnetization 49.0783968
augmentation part 200.5578874 magnetization 33.4581884
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.267484 electrons x Angstroem
Tr[quadrupol] -14423.517808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002093 eV
added-field ion interaction 7.042468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13363E+01 rms(broyden)= 0.13363E+01
rms(prec ) = 0.16420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6662
1.9101 1.0817 1.0817 0.7186 0.7186 0.4828 0.3681 0.3681 0.1267 0.2695
0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.69264610
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403129.66521175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.61190329
PAW double counting = 62575.54969824 -60955.90901465
entropy T*S EENTRO = -0.00603533
eigenvalues EBANDS = -2436.69273193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64481421 eV
energy without entropy = -382.63877887 energy(sigma->0) = -382.64280243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) :-0.3124566E+01 (-0.1263014E+00)
number of electron 674.0000013 magnetization 45.8698907
augmentation part 200.2095336 magnetization 30.5876607
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.117716 electrons x Angstroem
Tr[quadrupol] -14426.276942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction 3.099284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97764E+00 rms(broyden)= 0.97762E+00
rms(prec ) = 0.11551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
1.9171 1.9171 1.0685 0.6848 0.6848 0.6615 0.3704 0.3704 0.1267 0.2855
0.2463 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.75115000
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403206.59537992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13529390
PAW double counting = 62499.26847468 -60877.82585162
entropy T*S EENTRO = -0.00502195
eigenvalues EBANDS = -2358.27197664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.76937975 eV
energy without entropy = -385.76435780 energy(sigma->0) = -385.76770576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11307
total energy-change (2. order) :-0.5444457E+01 (-0.1597714E+00)
number of electron 674.0000013 magnetization 43.5519830
augmentation part 200.1019145 magnetization 28.8920697
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.044581 electrons x Angstroem
Tr[quadrupol] -14428.056330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction -2.237865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71768E+00 rms(broyden)= 0.71766E+00
rms(prec ) = 0.84708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
2.0707 2.0707 1.1092 0.6813 0.6813 0.7030 0.3842 0.3842 0.3976 0.1267
0.2645 0.2645 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41434820
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403253.64292446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.16118572
PAW double counting = 62435.25732198 -60813.24017417
entropy T*S EENTRO = -0.00405713
eigenvalues EBANDS = -2307.93346824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.21383630 eV
energy without entropy = -391.20977916 energy(sigma->0) = -391.21248392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10707
total energy-change (2. order) :-0.3270491E+01 (-0.8064850E-01)
number of electron 674.0000013 magnetization 40.6487585
augmentation part 200.2197280 magnetization 26.7605898
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.032748 electrons x Angstroem
Tr[quadrupol] -14427.643424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.839290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76884E+00 rms(broyden)= 0.76883E+00
rms(prec ) = 0.95383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7353
2.2710 2.1041 0.9792 0.9792 0.7415 0.7415 0.4946 0.3820 0.3820 0.3882
0.1267 0.2685 0.2415 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.81294949
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403237.86735372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.83704600
PAW double counting = 62425.52276269 -60804.17582642
entropy T*S EENTRO = -0.00957815
eigenvalues EBANDS = -2324.37825899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.48432730 eV
energy without entropy = -394.47474915 energy(sigma->0) = -394.48113458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11468
total energy-change (2. order) :-0.3409644E+01 (-0.1248209E+00)
number of electron 674.0000013 magnetization 39.1110088
augmentation part 200.3935076 magnetization 26.5144880
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.063805 electrons x Angstroem
Tr[quadrupol] -14426.899317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction 3.583575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84633E+00 rms(broyden)= 0.84633E+00
rms(prec ) = 0.10293E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7257
2.3406 2.0964 1.0239 1.0239 0.7650 0.7650 0.5076 0.5076 0.3739 0.3739
0.1267 0.2860 0.2506 0.2506 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.23572701
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403204.94560337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.52772840
PAW double counting = 62341.80652333 -60720.64659550
entropy T*S EENTRO = -0.01570306
eigenvalues EBANDS = -2363.62998022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.89397160 eV
energy without entropy = -397.87826854 energy(sigma->0) = -397.88873724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10632
total energy-change (2. order) :-0.1245878E+01 (-0.3638019E-01)
number of electron 674.0000013 magnetization 36.8819918
augmentation part 200.4244274 magnetization 24.9224773
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.099628 electrons x Angstroem
Tr[quadrupol] -14426.750167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction 5.595591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83363E+00 rms(broyden)= 0.83363E+00
rms(prec ) = 0.10131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
2.5139 2.0914 1.1698 1.1698 0.7104 0.7104 0.6879 0.6879 0.3771 0.3771
0.1267 0.3376 0.2628 0.2628 0.1934 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.24757106
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403196.56764853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.74387274
PAW double counting = 62297.52526497 -60676.23425207
entropy T*S EENTRO = -0.01668984
eigenvalues EBANDS = -2374.61189945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.13984931 eV
energy without entropy = -399.12315948 energy(sigma->0) = -399.13428603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11321
total energy-change (2. order) :-0.1927873E+01 (-0.5690480E-01)
number of electron 674.0000013 magnetization 32.5319979
augmentation part 200.3823720 magnetization 21.4492603
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.127593 electrons x Angstroem
Tr[quadrupol] -14426.929121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction 7.166245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82141E+00 rms(broyden)= 0.82141E+00
rms(prec ) = 0.98828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8302
3.4646 2.2441 1.4511 1.4511 0.7044 0.7044 0.7147 0.7147 0.5492 0.3787
0.3787 0.1267 0.3248 0.2653 0.2479 0.1944 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.81803973
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403197.58581961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.44107945
PAW double counting = 62253.15353885 -60631.68764818
entropy T*S EENTRO = -0.01529283
eigenvalues EBANDS = -2375.96555151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.06772227 eV
energy without entropy = -401.05242945 energy(sigma->0) = -401.06262466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12520
total energy-change (2. order) :-0.3001566E+01 (-0.1350505E+00)
number of electron 674.0000013 magnetization 27.7973552
augmentation part 200.2678540 magnetization 18.4946618
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.114547 electrons x Angstroem
Tr[quadrupol] -14427.834253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction 5.749961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69483E+00 rms(broyden)= 0.69482E+00
rms(prec ) = 0.79791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9007
4.8272 2.3103 1.5313 1.5313 0.7166 0.7166 0.7434 0.7434 0.6352 0.3773
0.3773 0.3818 0.1267 0.2896 0.2672 0.2468 0.1934 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.40184792
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403211.49402182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.29642706
PAW double counting = 62142.21947885 -60520.15549482
entropy T*S EENTRO = -0.02264596
eigenvalues EBANDS = -2362.08881147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.06928842 eV
energy without entropy = -404.04664246 energy(sigma->0) = -404.06173977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12587
total energy-change (2. order) :-0.3205040E+01 (-0.1148087E+00)
number of electron 674.0000013 magnetization 25.9719507
augmentation part 200.1925374 magnetization 18.5364247
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.031892 electrons x Angstroem
Tr[quadrupol] -14429.152595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 1.505727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54071E+00 rms(broyden)= 0.54070E+00
rms(prec ) = 0.57390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8861
5.1240 2.3220 1.5617 1.5617 0.7197 0.7197 0.7717 0.7717 0.5690 0.3763
0.3763 0.3836 0.1267 0.2789 0.2789 0.2576 0.2478 0.1946 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15796807
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403228.05752330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74554180
PAW double counting = 62012.90499635 -60390.19901980
entropy T*S EENTRO = -0.02745500
eigenvalues EBANDS = -2342.57276791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.27432798 eV
energy without entropy = -407.24687298 energy(sigma->0) = -407.26517631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11068
total energy-change (2. order) :-0.1810773E+01 (-0.1910061E-01)
number of electron 674.0000013 magnetization 24.9587189
augmentation part 200.1439589 magnetization 18.3738970
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.030367 electrons x Angstroem
Tr[quadrupol] -14429.802772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.433730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51259E+00 rms(broyden)= 0.51259E+00
rms(prec ) = 0.53545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8480
5.1540 2.3306 1.5680 1.5680 0.7203 0.7203 0.7727 0.7727 0.5609 0.3759
0.3759 0.3706 0.1267 0.2640 0.2640 0.2562 0.2500 0.1946 0.1946 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21851420
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403236.59893748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.16531483
PAW double counting = 61978.48575321 -60355.61925705
entropy T*S EENTRO = -0.02944208
eigenvalues EBANDS = -2331.48097889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08510145 eV
energy without entropy = -409.05565937 energy(sigma->0) = -409.07528742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.7478583E+00 (-0.5765752E-02)
number of electron 674.0000013 magnetization 24.3968904
augmentation part 200.1291503 magnetization 18.3126437
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.080226 electrons x Angstroem
Tr[quadrupol] -14430.113357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction -6.660130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50614E+00 rms(broyden)= 0.50614E+00
rms(prec ) = 0.52731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8366
5.0796 2.2928 1.5487 1.5487 0.7198 0.7198 0.7800 0.7800 0.5011 0.3771
0.3771 0.4548 0.4871 0.3487 0.3487 0.1267 0.2626 0.2474 0.1950 0.1950
0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.99195244
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403241.41210388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51382276
PAW double counting = 61961.66140258 -60338.71893531
entropy T*S EENTRO = -0.03047116
eigenvalues EBANDS = -2321.61255900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83295976 eV
energy without entropy = -409.80248860 energy(sigma->0) = -409.82280271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10577
total energy-change (2. order) :-0.2703715E+00 (-0.2039403E-02)
number of electron 674.0000013 magnetization 25.6623232
augmentation part 200.1198876 magnetization 19.8721263
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.096311 electrons x Angstroem
Tr[quadrupol] -14430.277744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction -6.271322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50360E+00 rms(broyden)= 0.50360E+00
rms(prec ) = 0.52130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8814
4.9397 2.0385 2.1908 1.4916 1.4916 0.7217 0.7217 0.7878 0.7878 0.6119
0.6119 0.3785 0.3785 0.4316 0.1267 0.3331 0.2704 0.2704 0.2467 0.1935
0.1964 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.38067743
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403243.96041407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28173435
PAW double counting = 61951.71147415 -60328.72173305
entropy T*S EENTRO = -0.03036186
eigenvalues EBANDS = -2319.53864002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10333127 eV
energy without entropy = -410.07296940 energy(sigma->0) = -410.09321065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10646
total energy-change (2. order) : 0.4017337E+00 (-0.3029977E-02)
number of electron 674.0000013 magnetization 29.0468021
augmentation part 200.1387679 magnetization 22.5465741
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.062466 electrons x Angstroem
Tr[quadrupol] -14429.914119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -5.744866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49906E+00 rms(broyden)= 0.49906E+00
rms(prec ) = 0.52211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9656
5.2510 3.6227 2.1920 1.4462 1.4462 0.9819 0.9819 0.7191 0.7191 0.6667
0.6667 0.6367 0.3779 0.3779 0.1267 0.3635 0.3052 0.2679 0.2468 0.2546
0.1936 0.1961 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.90729039
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403238.69482977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63612352
PAW double counting = 61972.82262703 -60349.93884531
entropy T*S EENTRO = -0.02960094
eigenvalues EBANDS = -2325.17829431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.70159758 eV
energy without entropy = -409.67199664 energy(sigma->0) = -409.69173060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14487
total energy-change (2. order) :-0.1856995E+00 (-0.1820880E-01)
number of electron 674.0000013 magnetization 31.4494696
augmentation part 200.1725163 magnetization 22.8888320
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.044347 electrons x Angstroem
Tr[quadrupol] -14429.691836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 4.740106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45905E+00 rms(broyden)= 0.45903E+00
rms(prec ) = 0.47746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0234
5.3120 5.2020 2.2675 1.3895 1.3895 1.1706 1.1706 0.7168 0.7168 0.6811
0.6811 0.6289 0.3779 0.3779 0.3912 0.1267 0.3212 0.3212 0.2590 0.2579
0.2447 0.1936 0.1962 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.39231955
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403230.53771824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.79272608
PAW double counting = 61995.77085303 -60372.98109571
entropy T*S EENTRO = -0.01389605
eigenvalues EBANDS = -2344.08441757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88729712 eV
energy without entropy = -409.87340107 energy(sigma->0) = -409.88266510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13999
total energy-change (2. order) :-0.1046559E+01 (-0.1201630E-01)
number of electron 674.0000013 magnetization 32.9105385
augmentation part 200.1778845 magnetization 23.4202320
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.060962 electrons x Angstroem
Tr[quadrupol] -14429.187687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 4.515208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54692E+00 rms(broyden)= 0.54691E+00
rms(prec ) = 0.59393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0069
5.7470 5.2311 2.2907 1.3798 1.3798 1.1914 1.1914 0.7165 0.7165 0.6836
0.6836 0.6227 0.3779 0.3779 0.3905 0.1267 0.3193 0.3193 0.2587 0.2587
0.2442 0.1936 0.1962 0.1681 0.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.16737041
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403221.55462131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17785291
PAW double counting = 61992.83907788 -60369.95927867
entropy T*S EENTRO = -0.01127157
eigenvalues EBANDS = -2353.36691768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93385622 eV
energy without entropy = -410.92258465 energy(sigma->0) = -410.93009903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10519
total energy-change (2. order) : 0.1774863E-01 (-0.1567626E-02)
number of electron 674.0000013 magnetization 24.5949708
augmentation part 200.1857914 magnetization 14.6999718
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.100960 electrons x Angstroem
Tr[quadrupol] -14428.632075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction 5.971624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58239E+00 rms(broyden)= 0.58239E+00
rms(prec ) = 0.63034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9343
6.1934 2.1817 1.8188 1.8188 1.4979 1.4979 1.1447 1.1447 0.7173 0.7173
0.6887 0.6887 0.6146 0.4834 0.3779 0.3779 0.1267 0.3537 0.3099 0.2615
0.2615 0.2457 0.1936 0.1960 0.2105 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.62359671
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403214.39017922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30257853
PAW double counting = 62003.08797159 -60380.23313135
entropy T*S EENTRO = -0.01171701
eigenvalues EBANDS = -2362.06915865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91610759 eV
energy without entropy = -410.90439058 energy(sigma->0) = -410.91220192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15523
total energy-change (2. order) :-0.8839750E+00 (-0.4719588E-01)
number of electron 674.0000013 magnetization 16.5814941
augmentation part 200.1184661 magnetization 9.7137564
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.123752 electrons x Angstroem
Tr[quadrupol] -14431.508070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction -5.473572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56207E+00 rms(broyden)= 0.56206E+00
rms(prec ) = 0.64300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
8.1575 2.3784 2.3784 2.1343 1.6126 1.6126 1.1727 1.1727 0.7177 0.7177
0.7048 0.7048 0.5717 0.5717 0.3780 0.3780 0.1267 0.3842 0.3656 0.3088
0.2668 0.2467 0.2531 0.1681 0.1962 0.1933 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.17825086
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403259.85395618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.25171346
PAW double counting = 61931.02736633 -60307.90223112
entropy T*S EENTRO = -0.02229165
eigenvalues EBANDS = -2305.25286614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80008263 eV
energy without entropy = -411.77779099 energy(sigma->0) = -411.79265209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15583
total energy-change (2. order) :-0.3503687E+00 (-0.4296031E-01)
number of electron 674.0000013 magnetization 6.3143890
augmentation part 199.9914410 magnetization 3.1126206
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.379327 electrons x Angstroem
Tr[quadrupol] -14434.483821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004209 eV
added-field ion interaction -15.645956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61155E+00 rms(broyden)= 0.61153E+00
rms(prec ) = 0.68092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
12.0134 2.6128 2.6128 2.1638 1.6653 1.6653 1.1656 1.1656 0.7178 0.7178
0.6778 0.6778 0.5926 0.5653 0.5653 0.3779 0.3779 0.1267 0.3651 0.3118
0.3047 0.2641 0.2529 0.2457 0.1681 0.1963 0.1936 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.00210514
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403302.47263674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94573293
PAW double counting = 61868.83474416 -60245.44303599
entropy T*S EENTRO = -0.01287501
eigenvalues EBANDS = -2252.77841766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15045136 eV
energy without entropy = -412.13757635 energy(sigma->0) = -412.14615969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15843
total energy-change (2. order) :-0.1104282E+01 (-0.4269872E-01)
number of electron 674.0000013 magnetization 3.1705896
augmentation part 199.9505024 magnetization 2.0877638
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.657875 electrons x Angstroem
Tr[quadrupol] -14437.827565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012661 eV
added-field ion interaction -17.320887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43586E+00 rms(broyden)= 0.43583E+00
rms(prec ) = 0.48524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
13.3370 2.5488 2.5488 2.1613 1.7202 1.7202 1.1015 1.1015 0.7180 0.7180
0.7208 0.7208 0.6482 0.5121 0.5121 0.3779 0.3779 0.1267 0.3691 0.3472
0.2986 0.2986 0.2674 0.2468 0.2529 0.1962 0.1936 0.1681 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.31872285
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403335.43994383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86551853
PAW double counting = 61770.80522934 -60147.16325451
entropy T*S EENTRO = 0.01238248
eigenvalues EBANDS = -2218.42732039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.25473372 eV
energy without entropy = -413.26711620 energy(sigma->0) = -413.25886121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13195
total energy-change (2. order) :-0.7669492E+00 (-0.7030059E-02)
number of electron 674.0000013 magnetization 3.3693456
augmentation part 199.9672443 magnetization 2.9907083
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.733844 electrons x Angstroem
Tr[quadrupol] -14438.951372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015755 eV
added-field ion interaction -12.752533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44074E+00 rms(broyden)= 0.44073E+00
rms(prec ) = 0.49744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
13.4478 2.5240 2.5240 2.1024 1.7929 1.7929 1.0453 1.0453 0.7194 0.7194
0.7986 0.7986 0.6630 0.5262 0.5262 0.3780 0.3780 0.4662 0.4358 0.1267
0.3537 0.3175 0.2747 0.2630 0.2521 0.2449 0.1681 0.1962 0.1936 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.88398315
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403339.04148346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14253559
PAW double counting = 61755.67045405 -60132.08329104
entropy T*S EENTRO = 0.00666552
eigenvalues EBANDS = -2219.37447855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02168294 eV
energy without entropy = -414.02834846 energy(sigma->0) = -414.02390478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.6244891E-01 (-0.2005930E-02)
number of electron 674.0000013 magnetization 4.1006048
augmentation part 199.9940362 magnetization 3.7614897
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.720244 electrons x Angstroem
Tr[quadrupol] -14438.763535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015176 eV
added-field ion interaction -10.367260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42170E+00 rms(broyden)= 0.42169E+00
rms(prec ) = 0.48491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
14.1977 2.6385 2.6385 1.9118 1.9118 1.8470 1.0659 1.0659 1.0169 1.0169
0.7181 0.7181 0.6010 0.6010 0.5793 0.5793 0.5092 0.3779 0.3779 0.3616
0.1267 0.3134 0.2968 0.2646 0.2536 0.2458 0.1681 0.1936 0.1961 0.2046
0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.26983451
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403328.49299604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06894282
PAW double counting = 61789.14254932 -60165.80566663
entropy T*S EENTRO = 0.00383970
eigenvalues EBANDS = -2232.04456732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08413185 eV
energy without entropy = -414.08797155 energy(sigma->0) = -414.08541175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11828
total energy-change (2. order) :-0.4470993E+00 (-0.4129181E-02)
number of electron 674.0000013 magnetization 2.6669237
augmentation part 200.0292689 magnetization 2.1912416
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.683955 electrons x Angstroem
Tr[quadrupol] -14438.122046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013685 eV
added-field ion interaction -7.804255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35206E+00 rms(broyden)= 0.35205E+00
rms(prec ) = 0.40276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
16.6363 2.6510 2.6510 2.0680 2.0680 1.5070 1.2777 1.2777 0.9503 0.9503
0.7174 0.7174 0.6645 0.6645 0.5860 0.5683 0.5683 0.3779 0.3779 0.1267
0.3783 0.3363 0.3126 0.2704 0.2682 0.2518 0.2461 0.1962 0.1936 0.1897
0.1681 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.83433035
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403307.64044223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49123087
PAW double counting = 61856.01640978 -60233.28455347
entropy T*S EENTRO = 0.00334161
eigenvalues EBANDS = -2254.72547983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53123111 eV
energy without entropy = -414.53457272 energy(sigma->0) = -414.53234498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12402
total energy-change (2. order) :-0.4244934E+00 (-0.4789613E-02)
number of electron 674.0000013 magnetization 1.0410505
augmentation part 200.0759856 magnetization 0.8438480
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.688863 electrons x Angstroem
Tr[quadrupol] -14438.142266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013882 eV
added-field ion interaction -7.860261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28459E+00 rms(broyden)= 0.28459E+00
rms(prec ) = 0.32914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
19.8725 2.5170 2.5170 2.1797 2.1797 1.5245 1.4490 1.4490 0.9572 0.9572
0.7177 0.7177 0.7384 0.7384 0.6337 0.5605 0.5605 0.3779 0.3779 0.4462
0.1267 0.3575 0.3131 0.3131 0.2656 0.2537 0.2485 0.2422 0.1962 0.1936
0.1897 0.1681 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.77812768
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403296.00142301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88049381
PAW double counting = 61872.26159242 -60249.98086831
entropy T*S EENTRO = 0.00373186
eigenvalues EBANDS = -2265.67131080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95572453 eV
energy without entropy = -414.95945639 energy(sigma->0) = -414.95696849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) :-0.4154933E+00 (-0.2916371E-02)
number of electron 674.0000013 magnetization 1.4176310
augmentation part 200.1020523 magnetization 1.5041665
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.700768 electrons x Angstroem
Tr[quadrupol] -14438.180008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014366 eV
added-field ion interaction -7.996099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23618E+00 rms(broyden)= 0.23618E+00
rms(prec ) = 0.27793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
21.2121 2.4418 2.4418 2.2259 2.2259 1.6090 1.5224 1.5224 1.0107 1.0107
0.7181 0.7181 0.7692 0.7692 0.6330 0.5477 0.5477 0.3779 0.3779 0.4624
0.4151 0.1267 0.3585 0.3151 0.3015 0.2647 0.2541 0.2457 0.2355 0.1962
0.1936 0.1895 0.1681 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.64180597
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403286.15326839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.27682948
PAW double counting = 61864.38589885 -60242.27236608
entropy T*S EENTRO = 0.00342212
eigenvalues EBANDS = -2275.02747163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37121788 eV
energy without entropy = -415.37464000 energy(sigma->0) = -415.37235858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) :-0.3349586E+00 (-0.8387043E-03)
number of electron 674.0000013 magnetization 1.9823683
augmentation part 200.0936723 magnetization 1.9767934
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.656269 electrons x Angstroem
Tr[quadrupol] -14436.701882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012600 eV
added-field ion interaction -29.026934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20580E+00 rms(broyden)= 0.20580E+00
rms(prec ) = 0.25104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
21.5391 2.4358 2.4358 2.2062 2.2062 1.6018 1.6018 1.6708 1.0468 1.0468
0.7183 0.7183 0.8003 0.8003 0.5960 0.5960 0.5936 0.5620 0.5620 0.3779
0.3779 0.1267 0.3708 0.3416 0.3109 0.2929 0.2653 0.2525 0.2462 0.2336
0.1962 0.1936 0.1895 0.1681 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.61273701
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403275.40913108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85203687
PAW double counting = 61887.06854181 -60265.11982436
entropy T*S EENTRO = 0.00234432
eigenvalues EBANDS = -2264.48681288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70617650 eV
energy without entropy = -415.70852082 energy(sigma->0) = -415.70695794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.2079314E+00 (-0.8319141E-03)
number of electron 674.0000013 magnetization 2.0826380
augmentation part 200.0991976 magnetization 1.9379419
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.613169 electrons x Angstroem
Tr[quadrupol] -14435.534019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010999 eV
added-field ion interaction -36.267914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17525E+00 rms(broyden)= 0.17525E+00
rms(prec ) = 0.20862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
21.7938 2.4130 2.4130 2.0642 2.0642 1.9000 1.6779 1.6779 1.0687 1.0687
0.7181 0.7181 0.8416 0.8416 0.6537 0.6537 0.5839 0.5839 0.5824 0.3779
0.3779 0.3803 0.1267 0.3461 0.3111 0.2969 0.2818 0.2645 0.2534 0.2457
0.2333 0.1962 0.1936 0.1895 0.1681 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.37335771
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403257.38491805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53745623
PAW double counting = 61903.82202549 -60282.01668645
entropy T*S EENTRO = 0.00189677
eigenvalues EBANDS = -2275.02117134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91410785 eV
energy without entropy = -415.91600462 energy(sigma->0) = -415.91474011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10905
total energy-change (2. order) :-0.1274570E+00 (-0.7486732E-03)
number of electron 674.0000013 magnetization 1.8147487
augmentation part 200.1183964 magnetization 1.6201940
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.578315 electrons x Angstroem
Tr[quadrupol] -14434.588827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009784 eV
added-field ion interaction -37.657280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13839E+00 rms(broyden)= 0.13839E+00
rms(prec ) = 0.15703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
21.9792 2.3809 2.3809 2.2056 1.9718 1.9718 1.7012 1.7012 1.1007 1.1007
0.9003 0.9003 0.7178 0.7178 0.7060 0.7060 0.5605 0.5605 0.5781 0.3779
0.3779 0.4371 0.3657 0.3657 0.1267 0.3113 0.2991 0.2647 0.2554 0.2462
0.2462 0.2312 0.1962 0.1936 0.1895 0.1681 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.98520636
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403235.14220753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28388794
PAW double counting = 61909.42632351 -60287.73226151
entropy T*S EENTRO = 0.00182629
eigenvalues EBANDS = -2295.63827173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04156486 eV
energy without entropy = -416.04339115 energy(sigma->0) = -416.04217362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.1225667E+00 (-0.4520675E-03)
number of electron 674.0000013 magnetization 1.5632629
augmentation part 200.1375333 magnetization 1.3958307
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.549967 electrons x Angstroem
Tr[quadrupol] -14434.001245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008849 eV
added-field ion interaction -35.811389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11491E+00 rms(broyden)= 0.11491E+00
rms(prec ) = 0.12871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
22.0871 2.3562 2.3562 2.2555 2.1585 2.1585 1.6470 1.6470 1.2102 1.2102
0.9549 0.9549 0.7178 0.7178 0.7092 0.7092 0.5664 0.5664 0.5774 0.4998
0.3779 0.3779 0.3981 0.3677 0.1267 0.3153 0.3110 0.2827 0.2654 0.2522
0.2462 0.2339 0.2176 0.1962 0.1936 0.1895 0.1681 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.83203295
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403217.04054103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06830627
PAW double counting = 61909.33909042 -60287.70599390
entropy T*S EENTRO = 0.00181153
eigenvalues EBANDS = -2315.43276956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16413151 eV
energy without entropy = -416.16594304 energy(sigma->0) = -416.16473535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.9438722E-01 (-0.4484156E-03)
number of electron 674.0000013 magnetization 1.4545742
augmentation part 200.1585555 magnetization 1.3145213
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.508326 electrons x Angstroem
Tr[quadrupol] -14433.305546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007559 eV
added-field ion interaction -33.099918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94551E-01 rms(broyden)= 0.94550E-01
rms(prec ) = 0.10727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
22.1027 2.3436 2.3436 2.4283 2.4283 1.9575 1.7956 1.7956 1.2973 1.2973
0.9864 0.9864 0.7179 0.7179 0.7091 0.7091 0.5864 0.5864 0.5885 0.5306
0.5306 0.3779 0.3779 0.3752 0.1267 0.3450 0.3112 0.2978 0.2654 0.2597
0.2516 0.2459 0.2331 0.1962 0.1936 0.1895 0.1681 0.1657 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.54479336
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403196.32391196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88175295
PAW double counting = 61912.95338037 -60291.39729757
entropy T*S EENTRO = 0.00146467
eigenvalues EBANDS = -2338.69263234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25851873 eV
energy without entropy = -416.25998339 energy(sigma->0) = -416.25900695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.6668271E-01 (-0.5024206E-03)
number of electron 674.0000013 magnetization 1.3506373
augmentation part 200.1774307 magnetization 1.2072466
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.452795 electrons x Angstroem
Tr[quadrupol] -14432.468085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005998 eV
added-field ion interaction -28.132992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78861E-01 rms(broyden)= 0.78860E-01
rms(prec ) = 0.91648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
22.1626 2.7384 2.7384 2.3418 2.3418 2.1709 2.1709 1.4348 1.2833 1.2833
1.0179 1.0179 0.7179 0.7179 0.7250 0.7250 0.6011 0.6011 0.6006 0.6006
0.6028 0.3779 0.3779 0.3983 0.1267 0.3548 0.3367 0.3126 0.2924 0.2651
0.2532 0.2459 0.2475 0.2315 0.1962 0.1936 0.1895 0.1681 0.1657 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.51328096
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403171.25231456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72271480
PAW double counting = 61922.77441612 -60301.31581827
entropy T*S EENTRO = 0.00154880
eigenvalues EBANDS = -2368.54296109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32520144 eV
energy without entropy = -416.32675024 energy(sigma->0) = -416.32571770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11773
total energy-change (2. order) :-0.5485662E-01 (-0.5700044E-03)
number of electron 674.0000013 magnetization 0.7849359
augmentation part 200.1957066 magnetization 0.6402971
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.383751 electrons x Angstroem
Tr[quadrupol] -14431.406478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004308 eV
added-field ion interaction -22.698233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63999E-01 rms(broyden)= 0.63997E-01
rms(prec ) = 0.75429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
22.6423 3.9706 2.3626 2.3626 2.6139 2.2348 2.2348 1.2747 1.2747 1.2321
0.9856 0.9856 0.7179 0.7179 0.8841 0.8841 0.7122 0.7122 0.5846 0.5846
0.5682 0.5682 0.3779 0.3779 0.1267 0.3754 0.3519 0.3088 0.3088 0.2924
0.2651 0.2531 0.2463 0.2427 0.2318 0.1962 0.1936 0.1895 0.1681 0.1657
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.94972917
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403142.15732728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57785112
PAW double counting = 61938.28499096 -60316.95567455
entropy T*S EENTRO = 0.00118504
eigenvalues EBANDS = -2402.85474432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38005806 eV
energy without entropy = -416.38124310 energy(sigma->0) = -416.38045307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12317
total energy-change (2. order) :-0.9257344E-01 (-0.8279604E-03)
number of electron 674.0000013 magnetization 0.0807984
augmentation part 200.2188104 magnetization 0.0256090
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.317076 electrons x Angstroem
Tr[quadrupol] -14430.236469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002941 eV
added-field ion interaction -16.862459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41729E-01 rms(broyden)= 0.41725E-01
rms(prec ) = 0.44600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
23.2661 5.2919 2.3767 2.3767 2.3896 2.2564 2.2564 1.3320 1.3320 1.3077
1.3077 0.9691 0.9691 0.7179 0.7179 0.7185 0.7185 0.7252 0.5917 0.5917
0.5815 0.5815 0.3779 0.3779 0.4165 0.1267 0.3659 0.3473 0.3106 0.3013
0.2868 0.2651 0.2529 0.2462 0.2414 0.2319 0.1962 0.1936 0.1895 0.1681
0.1657 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.78687094
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403109.26046296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38347854
PAW double counting = 61949.85707453 -60328.65321067
entropy T*S EENTRO = 0.00061077
eigenvalues EBANDS = -2441.36092446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47263150 eV
energy without entropy = -416.47324227 energy(sigma->0) = -416.47283509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.9286066E-01 (-0.5726909E-03)
number of electron 674.0000013 magnetization -0.1452488
augmentation part 200.2344223 magnetization -0.0777611
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.269278 electrons x Angstroem
Tr[quadrupol] -14429.367219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002121 eV
added-field ion interaction -12.713664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38810E-01 rms(broyden)= 0.38807E-01
rms(prec ) = 0.40300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
23.5453 5.8739 2.3776 2.3776 2.5123 2.3010 2.3010 1.3809 1.3809 1.4438
1.3122 0.9809 0.9809 0.7179 0.7179 0.6869 0.6869 0.6094 0.6094 0.6070
0.6070 0.6332 0.6168 0.3779 0.3779 0.3795 0.1267 0.3526 0.3318 0.3098
0.2990 0.2760 0.2653 0.2528 0.2462 0.2416 0.2316 0.1962 0.1936 0.1895
0.1681 0.1657 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.93648598
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403085.81497810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23330990
PAW double counting = 61953.09554382 -60331.93479333
entropy T*S EENTRO = 0.00066694
eigenvalues EBANDS = -2468.85565917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56549216 eV
energy without entropy = -416.56615910 energy(sigma->0) = -416.56571447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11147
total energy-change (2. order) :-0.5352973E-01 (-0.3191281E-03)
number of electron 674.0000013 magnetization -0.0257398
augmentation part 200.2350191 magnetization 0.0755278
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.238833 electrons x Angstroem
Tr[quadrupol] -14428.819149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001669 eV
added-field ion interaction -9.851053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37003E-01 rms(broyden)= 0.37002E-01
rms(prec ) = 0.38529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
23.5159 6.6698 2.8247 2.3746 2.3746 2.3234 2.3234 1.4000 1.4000 1.4583
1.4583 0.9939 0.9939 0.7179 0.7179 0.8021 0.8021 0.6892 0.6892 0.5757
0.5757 0.6003 0.5938 0.4901 0.3779 0.3779 0.1267 0.3716 0.3519 0.3132
0.3132 0.2923 0.2673 0.2644 0.2529 0.2461 0.2413 0.2317 0.1962 0.1936
0.1895 0.1681 0.1657 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.79954961
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403074.16281298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17785488
PAW double counting = 61957.29884043 -60336.13677099
entropy T*S EENTRO = 0.00084464
eigenvalues EBANDS = -2483.37045928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61902189 eV
energy without entropy = -416.61986653 energy(sigma->0) = -416.61930343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11734
total energy-change (2. order) :-0.7613013E-01 (-0.4482283E-03)
number of electron 674.0000013 magnetization -0.0983797
augmentation part 200.2298413 magnetization -0.0361578
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.207682 electrons x Angstroem
Tr[quadrupol] -14428.155694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001262 eV
added-field ion interaction -7.946550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30654E-01 rms(broyden)= 0.30653E-01
rms(prec ) = 0.32448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
23.5678 5.1036 3.0223 2.2070 2.2070 2.0477 1.9517 1.9517 0.9999 0.9999
0.9806 0.9806 0.8722 0.8722 0.6889 0.6889 0.5625 0.5625 0.5483 0.5483
0.3612 0.3612 0.3874 0.3505 0.3505 0.1307 0.3085 0.3041 0.2906 0.1663
0.1663 0.1682 0.1905 0.1961 0.1934 0.2319 0.2417 0.2568 0.2474 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.70445924
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403062.81287719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10730921
PAW double counting = 61963.97503002 -60342.81183515
entropy T*S EENTRO = 0.00059778
eigenvalues EBANDS = -2496.63176773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69515202 eV
energy without entropy = -416.69574980 energy(sigma->0) = -416.69535128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11802
total energy-change (2. order) :-0.2242945E-01 (-0.3851532E-03)
number of electron 674.0000013 magnetization 0.1342882
augmentation part 200.2163006 magnetization 0.2062299
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.237544 electrons x Angstroem
Tr[quadrupol] -14428.447771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001651 eV
added-field ion interaction -9.089138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26219E-01 rms(broyden)= 0.26217E-01
rms(prec ) = 0.32957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
23.1955 6.8450 3.0381 2.2152 2.2152 2.0100 2.0100 1.8235 1.0997 1.0997
0.9611 0.9611 0.9424 0.9424 0.6718 0.6718 0.5588 0.5588 0.5922 0.5922
0.5203 0.3636 0.3636 0.1271 0.3680 0.3508 0.3322 0.1663 0.1663 0.1681
0.1905 0.1935 0.1961 0.3086 0.2860 0.3012 0.2323 0.2408 0.2472 0.2514
0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.56148198
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403073.48722585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14775503
PAW double counting = 61951.07001208 -60329.77112628
entropy T*S EENTRO = 0.00096949
eigenvalues EBANDS = -2485.01337972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71758147 eV
energy without entropy = -416.71855096 energy(sigma->0) = -416.71790463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11217
total energy-change (2. order) :-0.5114330E-01 (-0.1847957E-03)
number of electron 674.0000013 magnetization 0.3401523
augmentation part 200.2082846 magnetization 0.3497789
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.232977 electrons x Angstroem
Tr[quadrupol] -14428.198873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001588 eV
added-field ion interaction -8.914416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17773E-01 rms(broyden)= 0.17773E-01
rms(prec ) = 0.22009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
22.8505 8.6332 2.9765 2.2330 2.2330 2.0301 2.0301 1.8010 1.2764 1.2764
0.9675 0.9675 0.9463 0.9463 0.6842 0.6842 0.6625 0.6625 0.5592 0.5592
0.5390 0.3617 0.3617 0.1349 0.3863 0.3676 0.3488 0.1663 0.1663 0.1682
0.1909 0.1934 0.1961 0.3123 0.3123 0.2957 0.2777 0.2324 0.2406 0.2540
0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.73626712
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403069.97367191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09513933
PAW double counting = 61952.09552254 -60330.78210428
entropy T*S EENTRO = 0.00073996
eigenvalues EBANDS = -2488.71454935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76872477 eV
energy without entropy = -416.76946473 energy(sigma->0) = -416.76897142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11642
total energy-change (2. order) :-0.4560801E-01 (-0.2141659E-03)
number of electron 674.0000013 magnetization 0.2286119
augmentation part 200.2022032 magnetization 0.1763036
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.237991 electrons x Angstroem
Tr[quadrupol] -14428.060413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001657 eV
added-field ion interaction -8.396171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16958E-01 rms(broyden)= 0.16957E-01
rms(prec ) = 0.17840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
23.0053 9.9410 2.8477 2.2101 2.2101 2.1965 2.0374 2.0374 1.5204 1.5204
0.9693 0.9693 0.9489 0.9489 0.6782 0.6782 0.7304 0.7304 0.5720 0.5720
0.5311 0.5311 0.3464 0.3464 0.1425 0.3782 0.3529 0.3529 0.1664 0.1664
0.1681 0.1910 0.1933 0.1960 0.3107 0.3088 0.2951 0.2736 0.2323 0.2541
0.2406 0.2476 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25444245
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403067.78820832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04448251
PAW double counting = 61950.73515896 -60329.40938441
entropy T*S EENTRO = 0.00052817
eigenvalues EBANDS = -2491.42528395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81433278 eV
energy without entropy = -416.81486095 energy(sigma->0) = -416.81450884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.5084686E-01 (-0.9349637E-04)
number of electron 674.0000013 magnetization 0.0809041
augmentation part 200.2053609 magnetization 0.0386406
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.248134 electrons x Angstroem
Tr[quadrupol] -14428.027919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001801 eV
added-field ion interaction -8.754023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11832E-01 rms(broyden)= 0.11831E-01
rms(prec ) = 0.12848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
23.2575 10.5644 2.1969 2.1969 2.6476 2.6476 2.0723 2.0723 1.5839 1.5839
0.9718 0.9718 0.9643 0.9643 0.6756 0.6756 0.7567 0.7567 0.5592 0.5592
0.5648 0.5648 0.3464 0.3464 0.3977 0.1452 0.3603 0.3603 0.3446 0.1665
0.1665 0.1681 0.1913 0.1933 0.1961 0.3085 0.3085 0.2941 0.2715 0.2323
0.2541 0.2404 0.2476 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.89644638
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403066.92168165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98412827
PAW double counting = 61946.67806969 -60325.35376903
entropy T*S EENTRO = 0.00056317
eigenvalues EBANDS = -2491.92286828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86517964 eV
energy without entropy = -416.86574281 energy(sigma->0) = -416.86536737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10798
total energy-change (2. order) :-0.3237958E-01 (-0.4524811E-04)
number of electron 674.0000013 magnetization -0.0586710
augmentation part 200.2080793 magnetization -0.0741184
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.258236 electrons x Angstroem
Tr[quadrupol] -14428.101184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001951 eV
added-field ion interaction -8.339939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70528E-02 rms(broyden)= 0.70523E-02
rms(prec ) = 0.86171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
19.6407 7.7622 2.3110 2.3110 2.3294 2.3294 2.1575 1.4232 1.4232 1.0912
1.0912 0.8004 0.8004 0.5727 0.5727 0.6266 0.6266 0.5277 0.5277 0.4393
0.4393 0.3758 0.3502 0.3502 0.1650 0.1650 0.1667 0.1747 0.2019 0.1945
0.1952 0.3129 0.2978 0.2924 0.2825 0.2663 0.2311 0.2392 0.2512 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.31038118
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403067.37160709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94846075
PAW double counting = 61944.48758187 -60323.16913634
entropy T*S EENTRO = 0.00062420
eigenvalues EBANDS = -2491.87779560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89755922 eV
energy without entropy = -416.89818342 energy(sigma->0) = -416.89776729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10506
total energy-change (2. order) :-0.7847784E-02 (-0.1881689E-04)
number of electron 674.0000013 magnetization -0.0633535
augmentation part 200.2081108 magnetization -0.0463126
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.271098 electrons x Angstroem
Tr[quadrupol] -14428.274532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002150 eV
added-field ion interaction -7.946463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88787E-02 rms(broyden)= 0.88783E-02
rms(prec ) = 0.11075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
19.6458 8.4374 2.3359 2.3359 2.3547 2.3547 2.2313 1.4636 1.4636 1.1417
1.1417 0.7931 0.7931 0.6842 0.6012 0.6012 0.6022 0.5220 0.4736 0.4736
0.4572 0.4572 0.3711 0.3504 0.3504 0.3122 0.1651 0.1651 0.1667 0.1752
0.2026 0.1945 0.1952 0.2926 0.2938 0.2769 0.2311 0.2625 0.2391 0.2466
0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.70365765
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403070.15665302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94690117
PAW double counting = 61944.57875522 -60323.26693186
entropy T*S EENTRO = 0.00070999
eigenvalues EBANDS = -2489.48577797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90540701 eV
energy without entropy = -416.90611700 energy(sigma->0) = -416.90564367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10109
total energy-change (2. order) :-0.2082194E-01 (-0.2171788E-04)
number of electron 674.0000013 magnetization -0.0402851
augmentation part 200.2071177 magnetization -0.0230317
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.276445 electrons x Angstroem
Tr[quadrupol] -14427.902533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002236 eV
added-field ion interaction -15.526420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67320E-02 rms(broyden)= 0.67317E-02
rms(prec ) = 0.86882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
19.7929 9.1726 2.3269 2.3269 2.5327 2.5327 2.2110 1.5643 1.5643 1.2115
1.2115 0.9745 0.7935 0.7935 0.5466 0.5466 0.6180 0.5941 0.5309 0.5309
0.4617 0.4617 0.3837 0.3523 0.3523 0.1746 0.1648 0.1648 0.1666 0.1922
0.2043 0.1954 0.3360 0.3117 0.2905 0.2941 0.2754 0.2311 0.2391 0.2543
0.2464 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.12361502
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403070.73305802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92893316
PAW double counting = 61945.00233024 -60323.69425940
entropy T*S EENTRO = 0.00071863
eigenvalues EBANDS = -2481.32844038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92622894 eV
energy without entropy = -416.92694757 energy(sigma->0) = -416.92646848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.1112211E-01 (-0.2151860E-04)
number of electron 674.0000013 magnetization -0.0310571
augmentation part 200.2060189 magnetization -0.0193749
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.284517 electrons x Angstroem
Tr[quadrupol] -14427.861994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002368 eV
added-field ion interaction -17.677559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35807E-02 rms(broyden)= 0.35802E-02
rms(prec ) = 0.41177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
19.7907 9.6077 2.9949 2.3156 2.3156 2.4404 2.1628 1.6917 1.6917 1.1389
1.1389 1.1358 0.8082 0.8082 0.5808 0.5808 0.6374 0.5633 0.5633 0.5267
0.5267 0.4314 0.4314 0.3757 0.3505 0.3505 0.1610 0.1708 0.1648 0.1666
0.1903 0.2047 0.1954 0.3253 0.3048 0.2905 0.2942 0.2743 0.2311 0.2390
0.2447 0.2520 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.97234357
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403072.35394223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92200109
PAW double counting = 61945.52921634 -60324.22554308
entropy T*S EENTRO = 0.00073744
eigenvalues EBANDS = -2477.55609599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93735105 eV
energy without entropy = -416.93808849 energy(sigma->0) = -416.93759687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8830
total energy-change (2. order) :-0.2563129E-02 (-0.5716696E-05)
number of electron 674.0000013 magnetization -0.0158574
augmentation part 200.2057890 magnetization -0.0071987
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.289503 electrons x Angstroem
Tr[quadrupol] -14427.956120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002452 eV
added-field ion interaction -17.123586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27727E-02 rms(broyden)= 0.27724E-02
rms(prec ) = 0.29506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
19.9603 10.1190 3.1950 2.3036 2.3036 2.3672 2.1501 1.7520 1.7520 1.2430
1.0852 1.0852 0.7923 0.7923 0.7114 0.7114 0.6193 0.5669 0.5669 0.5180
0.5180 0.4667 0.4667 0.1313 0.3971 0.3661 0.3511 0.3511 0.1654 0.1664
0.1682 0.1898 0.1956 0.2074 0.3125 0.3043 0.2929 0.2890 0.2741 0.2306
0.2391 0.2511 0.2449 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.52623267
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403073.75299554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92222224
PAW double counting = 61945.18428597 -60323.88013933
entropy T*S EENTRO = 0.00071882
eigenvalues EBANDS = -2476.71417082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93991418 eV
energy without entropy = -416.94063300 energy(sigma->0) = -416.94015379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7651
total energy-change (2. order) :-0.9364391E-03 (-0.2636496E-05)
number of electron 674.0000013 magnetization -0.0058536
augmentation part 200.2057899 magnetization -0.0019097
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.292425 electrons x Angstroem
Tr[quadrupol] -14428.034456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002502 eV
added-field ion interaction -16.423960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18527E-02 rms(broyden)= 0.18523E-02
rms(prec ) = 0.20148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
13.4572 5.7954 2.9218 2.4125 2.2833 1.8464 1.8464 1.5338 1.5338 1.0900
0.9182 0.7423 0.7423 0.6616 0.6616 0.7028 0.6302 0.5867 0.5148 0.5148
0.1044 0.4539 0.3826 0.1684 0.1658 0.1662 0.1883 0.1997 0.3399 0.3399
0.3369 0.3085 0.2929 0.2849 0.2731 0.2316 0.2530 0.2397 0.2474 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.22580938
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403074.69030262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92313650
PAW double counting = 61944.49976977 -60323.19171899
entropy T*S EENTRO = 0.00069976
eigenvalues EBANDS = -2476.48217622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94085062 eV
energy without entropy = -416.94155038 energy(sigma->0) = -416.94108387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7056
total energy-change (2. order) :-0.5553723E-03 (-0.1704960E-05)
number of electron 674.0000013 magnetization 0.0073251
augmentation part 200.2058298 magnetization 0.0084070
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.295516 electrons x Angstroem
Tr[quadrupol] -14428.070511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002555 eV
added-field ion interaction -16.597539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15998E-02 rms(broyden)= 0.15994E-02
rms(prec ) = 0.19039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
13.3951 6.5283 3.0219 2.3175 2.3175 1.7746 1.7746 1.6960 1.6960 1.1702
1.1702 0.7400 0.7400 0.6692 0.6692 0.7380 0.6327 0.5883 0.5179 0.5179
0.1047 0.4613 0.4168 0.1684 0.1658 0.1662 0.1881 0.1995 0.3701 0.3396
0.3396 0.3371 0.3069 0.2909 0.2314 0.2531 0.2396 0.2461 0.2473 0.2772
0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.05217704
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403075.57107430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92392826
PAW double counting = 61944.17431761 -60322.86476688
entropy T*S EENTRO = 0.00068874
eigenvalues EBANDS = -2475.43060827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94140599 eV
energy without entropy = -416.94209473 energy(sigma->0) = -416.94163557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6898
total energy-change (2. order) :-0.4147926E-03 (-0.1307141E-05)
number of electron 674.0000013 magnetization 0.0122642
augmentation part 200.2059873 magnetization 0.0102113
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.297411 electrons x Angstroem
Tr[quadrupol] -14428.093174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002588 eV
added-field ion interaction -16.703986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10819E-02 rms(broyden)= 0.10813E-02
rms(prec ) = 0.14203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
13.6035 7.0065 3.0694 1.8150 1.8150 2.3630 2.2733 1.7739 1.7739 1.5121
1.1245 0.7473 0.7473 0.8319 0.6544 0.6544 0.6203 0.6203 0.5530 0.5530
0.5313 0.1046 0.4453 0.3887 0.3489 0.3419 0.3419 0.1880 0.1996 0.1684
0.1658 0.1662 0.3167 0.3054 0.2898 0.2741 0.2694 0.2304 0.2526 0.2397
0.2473 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.94569701
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403076.12587008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92450584
PAW double counting = 61943.98319490 -60322.67213700
entropy T*S EENTRO = 0.00069566
eigenvalues EBANDS = -2474.77183892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94182079 eV
energy without entropy = -416.94251645 energy(sigma->0) = -416.94205267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6492
total energy-change (2. order) :-0.2823497E-03 (-0.8265813E-06)
number of electron 674.0000013 magnetization 0.0158679
augmentation part 200.2061979 magnetization 0.0126777
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.298462 electrons x Angstroem
Tr[quadrupol] -14428.108863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002606 eV
added-field ion interaction -16.763000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84833E-03 rms(broyden)= 0.84770E-03
rms(prec ) = 0.99754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
13.6364 6.9515 3.0957 2.0497 2.0497 2.4266 2.2443 2.0849 1.6113 1.6113
1.0948 0.7665 0.7665 0.8576 0.7819 0.6185 0.6185 0.5934 0.5934 0.5948
0.1015 0.5127 0.4578 0.4027 0.1684 0.1658 0.1662 0.1888 0.1995 0.3548
0.3519 0.3330 0.3330 0.3135 0.2982 0.2833 0.2292 0.2717 0.2623 0.2400
0.2457 0.2457 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.88666505
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403076.47272545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92471871
PAW double counting = 61943.93015166 -60322.61882603
entropy T*S EENTRO = 0.00070143
eigenvalues EBANDS = -2474.36672031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94210314 eV
energy without entropy = -416.94280457 energy(sigma->0) = -416.94233695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5784
total energy-change (2. order) :-0.1977523E-03 (-0.4148600E-06)
number of electron 674.0000013 magnetization 0.0072122
augmentation part 200.2063336 magnetization 0.0031175
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.299006 electrons x Angstroem
Tr[quadrupol] -14428.121877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002616 eV
added-field ion interaction -16.793587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86987E-03 rms(broyden)= 0.86926E-03
rms(prec ) = 0.90961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
13.5959 6.9720 3.1777 1.9405 1.9405 2.4463 2.2313 2.2313 1.5566 1.5566
1.4004 1.1071 0.7567 0.7567 0.7823 0.6334 0.6334 0.6357 0.5898 0.5898
0.5609 0.5609 0.0979 0.4633 0.3859 0.1684 0.1658 0.1662 0.1885 0.1985
0.3478 0.3478 0.3415 0.3182 0.3110 0.2954 0.2814 0.2267 0.2708 0.2567
0.2362 0.2400 0.2459 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.85606884
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403076.75301354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92499424
PAW double counting = 61943.82225218 -60322.51026760
entropy T*S EENTRO = 0.00070677
eigenvalues EBANDS = -2474.05697360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94230089 eV
energy without entropy = -416.94300766 energy(sigma->0) = -416.94253648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.7787481E-04 (-0.1696343E-06)
number of electron 674.0000013 magnetization 0.0018209
augmentation part 200.2062900 magnetization -0.0002425
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.299972 electrons x Angstroem
Tr[quadrupol] -14428.092430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002632 eV
added-field ion interaction -17.742818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64803E-03 rms(broyden)= 0.64724E-03
rms(prec ) = 0.78243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
10.6471 6.7049 2.8860 2.5067 2.5067 1.8818 1.8818 1.8594 1.8594 1.1994
1.1108 0.9155 0.6878 0.6878 0.7827 0.6536 0.5947 0.5947 0.0798 0.5023
0.5023 0.4177 0.4177 0.3770 0.1663 0.1658 0.1829 0.1902 0.3541 0.3216
0.3147 0.3091 0.2268 0.2834 0.2709 0.2709 0.2393 0.2393 0.2486 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.90682030
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403077.09158522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92536140
PAW double counting = 61943.79072653 -60322.47862023
entropy T*S EENTRO = 0.00070149
eigenvalues EBANDS = -2472.76971485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94237876 eV
energy without entropy = -416.94308026 energy(sigma->0) = -416.94261259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4254
total energy-change (2. order) :-0.1134183E-03 (-0.1600051E-06)
number of electron 674.0000013 magnetization -0.0013215
augmentation part 200.2062686 magnetization -0.0020370
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.300740 electrons x Angstroem
Tr[quadrupol] -14428.056358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002646 eV
added-field ion interaction -18.685533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48782E-03 rms(broyden)= 0.48678E-03
rms(prec ) = 0.62108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
11.6806 6.7837 3.3065 2.4823 2.4823 1.8230 1.8230 1.9022 1.9022 1.2926
1.0906 0.9198 0.6830 0.6830 0.7818 0.6970 0.6970 0.5892 0.0813 0.5444
0.4984 0.4213 0.4213 0.3942 0.1663 0.1658 0.1829 0.1901 0.3593 0.3293
0.3239 0.3146 0.3067 0.2253 0.2836 0.2712 0.2712 0.2377 0.2394 0.2486
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.96409173
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403077.30545027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92554063
PAW double counting = 61943.79522094 -60322.48337353
entropy T*S EENTRO = 0.00070383
eigenvalues EBANDS = -2471.61315731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94249218 eV
energy without entropy = -416.94319601 energy(sigma->0) = -416.94272679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4469
total energy-change (2. order) :-0.8029956E-04 (-0.1629378E-06)
number of electron 674.0000013 magnetization -0.0018229
augmentation part 200.2062848 magnetization -0.0018248
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.301198 electrons x Angstroem
Tr[quadrupol] -14428.016640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002654 eV
added-field ion interaction -19.612664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34306E-03 rms(broyden)= 0.34158E-03
rms(prec ) = 0.41946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
12.0848 6.7681 3.2887 2.4960 2.4960 1.9222 1.9222 1.8928 1.8928 1.3586
1.0776 0.9147 0.9147 0.6705 0.6705 0.7771 0.6773 0.5830 0.5694 0.4992
0.4992 0.0702 0.4075 0.4075 0.3795 0.3575 0.1663 0.1658 0.1820 0.1891
0.2086 0.3238 0.3160 0.3080 0.2840 0.2713 0.2713 0.2631 0.2367 0.2403
0.2485 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.03695337
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403077.43047511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92556044
PAW double counting = 61943.76626517 -60322.45440399
entropy T*S EENTRO = 0.00070803
eigenvalues EBANDS = -2470.56111220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94257248 eV
energy without entropy = -416.94328051 energy(sigma->0) = -416.94280849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3844
total energy-change (2. order) :-0.5487553E-04 (-0.1258918E-06)
number of electron 674.0000013 magnetization 0.0006527
augmentation part 200.2062926 magnetization 0.0007657
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.301360 electrons x Angstroem
Tr[quadrupol] -14428.019131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002657 eV
added-field ion interaction -19.623178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22734E-03 rms(broyden)= 0.22510E-03
rms(prec ) = 0.26479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
12.0320 7.3840 3.1735 2.6916 2.5736 1.8345 1.8345 1.9759 1.9759 1.3666
1.2666 0.9688 0.9688 0.6711 0.6711 0.7673 0.6926 0.6186 0.6186 0.0515
0.5496 0.5161 0.4179 0.4179 0.3905 0.1664 0.1655 0.1823 0.1766 0.1896
0.3567 0.3446 0.3239 0.3162 0.3080 0.2834 0.2746 0.2725 0.2362 0.2362
0.2482 0.2482 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.02643629
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403077.48986042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92554803
PAW double counting = 61943.74229723 -60322.43032298
entropy T*S EENTRO = 0.00070864
eigenvalues EBANDS = -2470.49136595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94262736 eV
energy without entropy = -416.94333600 energy(sigma->0) = -416.94286357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) :-0.3873758E-04 (-0.1840728E-06)
number of electron 674.0000013 magnetization 0.0013431
augmentation part 200.2062554 magnetization 0.0010006
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.300210 electrons x Angstroem
Tr[quadrupol] -14428.612691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002637 eV
added-field ion interaction -7.904090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11175E-02 rms(broyden)= 0.11170E-02
rms(prec ) = 0.16373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
12.0838 8.2035 3.4181 2.5965 2.5965 1.8215 1.8215 2.0658 1.9285 1.7685
1.2517 0.9886 0.9886 0.6646 0.6646 0.7634 0.7015 0.6419 0.6419 0.0180
0.5916 0.5438 0.4722 0.4722 0.4083 0.3702 0.3702 0.1736 0.1662 0.1655
0.1825 0.1906 0.3469 0.3160 0.3160 0.3094 0.2852 0.2765 0.2707 0.2352
0.2352 0.2482 0.2482 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.74554426
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403077.55429445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92562520
PAW double counting = 61943.74883855 -60322.43675681
entropy T*S EENTRO = 0.00071698
eigenvalues EBANDS = -2482.14627164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94266609 eV
energy without entropy = -416.94338307 energy(sigma->0) = -416.94290509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5479560E-05 (-0.2281776E-07)
number of electron 674.0000013 magnetization 0.0013431
augmentation part 200.2062554 magnetization 0.0010006
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.299989 electrons x Angstroem
Tr[quadrupol] -14428.884929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002633 eV
added-field ion interaction -2.527970 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12166779
Ewald energy TEWEN = 353118.82329850
-Hartree energ DENC = -403077.53695741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92556409
PAW double counting = 61943.73880926 -60322.42666894
entropy T*S EENTRO = 0.00071486
eigenvalues EBANDS = -2487.53973302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94267157 eV
energy without entropy = -416.94338643 energy(sigma->0) = -416.94290986
--------------------------------------------------------------------------------------------------------
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 -73.7561 2 -73.7500 3 -73.7602 4 -73.7463 5 -73.7554
6 -73.7415 7 -73.7540 8 -73.7476 9 -73.7531 10 -73.7512
11 -73.7557 12 -73.7547 13 -73.7488 14 -73.7471 15 -73.7531
16 -73.7469 17 -74.2780 18 -74.2726 19 -74.2756 20 -74.2688
21 -74.2666 22 -74.2723 23 -74.2639 24 -74.2743 25 -74.2749
26 -74.2734 27 -74.2669 28 -74.2724 29 -74.2761 30 -74.2819
31 -74.2632 32 -74.2863 33 -74.3122 34 -74.2684 35 -74.3063
36 -74.2848 37 -74.2655 38 -74.2763 39 -74.2706 40 -74.2816
41 -74.2697 42 -74.2767 43 -74.2713 44 -74.2654 45 -74.2558
46 -74.2759 47 -74.2951 48 -74.2653 49 -73.9229 50 -73.7347
51 -73.8160 52 -73.7369 53 -73.7792 54 -73.7684 55 -73.7687
56 -73.7824 57 -73.7509 58 -73.7631 59 -73.7748 60 -73.7555
61 -73.7935 62 -73.7253 63 -73.7831 64 -73.7865 65 -41.0784
66 -40.6997 67 -39.8941 68 -40.1117 69 -77.5735 70 -76.4223
71 -77.0234 72 -76.9266 73 -95.1378
E-fermi : -0.1056 XC(G=0): -5.1578 alpha+bet : -5.3876
Fermi energy: -0.1055949023
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9164 1.00000
2 -22.0606 1.00000
3 -21.5463 1.00000
4 -20.9259 1.00000
5 -10.7922 1.00000
6 -9.9572 1.00000
7 -9.7097 1.00000
8 -8.9367 1.00000
9 -8.3520 1.00000
10 -7.8932 1.00000
11 -7.8752 1.00000
12 -7.8710 1.00000
13 -7.8651 1.00000
14 -7.8638 1.00000
15 -7.8624 1.00000
16 -7.6977 1.00000
17 -7.2383 1.00000
18 -7.1822 1.00000
19 -7.0793 1.00000
20 -7.0291 1.00000
21 -6.9434 1.00000
22 -6.9418 1.00000
23 -6.9371 1.00000
24 -6.8081 1.00000
25 -6.7968 1.00000
26 -6.7957 1.00000
27 -6.7938 1.00000
28 -6.7856 1.00000
29 -6.7830 1.00000
30 -6.7755 1.00000
31 -6.7745 1.00000
32 -6.7700 1.00000
33 -6.6028 1.00000
34 -6.3347 1.00000
35 -6.3330 1.00000
36 -6.3299 1.00000
37 -6.0469 1.00000
38 -6.0415 1.00000
39 -6.0334 1.00000
40 -6.0321 1.00000
41 -6.0307 1.00000
42 -6.0301 1.00000
43 -6.0258 1.00000
44 -6.0235 1.00000
45 -6.0231 1.00000
46 -6.0218 1.00000
47 -6.0210 1.00000
48 -6.0188 1.00000
49 -6.0166 1.00000
50 -6.0153 1.00000
51 -6.0142 1.00000
52 -5.9303 1.00000
53 -5.9266 1.00000
54 -5.9219 1.00000
55 -5.8752 1.00000
56 -5.8688 1.00000
57 -5.8645 1.00000
58 -5.8634 1.00000
59 -5.8597 1.00000
60 -5.8580 1.00000
61 -5.6998 1.00000
62 -5.6883 1.00000
63 -5.6716 1.00000
64 -5.6679 1.00000
65 -5.6652 1.00000
66 -5.6638 1.00000
67 -5.5487 1.00000
68 -5.5473 1.00000
69 -5.5442 1.00000
70 -5.5425 1.00000
71 -5.5403 1.00000
72 -5.5375 1.00000
73 -5.2903 1.00000
74 -5.2078 1.00000
75 -5.1972 1.00000
76 -5.1946 1.00000
77 -5.1925 1.00000
78 -5.1906 1.00000
79 -5.1751 1.00000
80 -5.1160 1.00000
81 -5.1017 1.00000
82 -5.0961 1.00000
83 -5.0635 1.00000
84 -5.0352 1.00000
85 -5.0332 1.00000
86 -5.0279 1.00000
87 -5.0247 1.00000
88 -4.9992 1.00000
89 -4.9952 1.00000
90 -4.9912 1.00000
91 -4.9899 1.00000
92 -4.9890 1.00000
93 -4.9879 1.00000
94 -4.9682 1.00000
95 -4.7548 1.00000
96 -4.6007 1.00000
97 -4.5829 1.00000
98 -4.5803 1.00000
99 -4.5765 1.00000
100 -4.5742 1.00000
101 -4.5572 1.00000
102 -4.5352 1.00000
103 -4.5301 1.00000
104 -4.5286 1.00000
105 -4.5259 1.00000
106 -4.5222 1.00000
107 -4.5193 1.00000
108 -4.5183 1.00000
109 -4.5144 1.00000
110 -4.5133 1.00000
111 -4.5099 1.00000
112 -4.5053 1.00000
113 -4.4453 1.00000
114 -4.3903 1.00000
115 -4.3889 1.00000
116 -4.3850 1.00000
117 -4.3822 1.00000
118 -4.3751 1.00000
119 -4.3591 1.00000
120 -4.3373 1.00000
121 -4.1412 1.00000
122 -4.1089 1.00000
123 -4.0996 1.00000
124 -4.0929 1.00000
125 -4.0902 1.00000
126 -4.0869 1.00000
127 -4.0858 1.00000
128 -4.0826 1.00000
129 -4.0555 1.00000
130 -4.0121 1.00000
131 -4.0105 1.00000
132 -4.0025 1.00000
133 -3.9651 1.00000
134 -3.9462 1.00000
135 -3.9407 1.00000
136 -3.9371 1.00000
137 -3.9337 1.00000
138 -3.9317 1.00000
139 -3.9285 1.00000
140 -3.8477 1.00000
141 -3.8150 1.00000
142 -3.7978 1.00000
143 -3.7916 1.00000
144 -3.7862 1.00000
145 -3.7842 1.00000
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148 -3.7716 1.00000
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150 -3.6624 1.00000
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159 -3.4701 1.00000
160 -3.4645 1.00000
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165 -3.3024 1.00000
166 -3.3009 1.00000
167 -3.2906 1.00000
168 -3.2120 1.00000
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171 -3.2021 1.00000
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174 -3.1745 1.00000
175 -3.1680 1.00000
176 -3.1413 1.00000
177 -3.1360 1.00000
178 -3.1220 1.00000
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180 -3.1092 1.00000
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183 -3.1056 1.00000
184 -3.1024 1.00000
185 -3.1008 1.00000
186 -3.0998 1.00000
187 -3.0958 1.00000
188 -3.0945 1.00000
189 -3.0930 1.00000
190 -3.0902 1.00000
191 -3.0890 1.00000
192 -3.0857 1.00000
193 -3.0856 1.00000
194 -3.0782 1.00000
195 -3.0404 1.00000
196 -2.9779 1.00000
197 -2.9699 1.00000
198 -2.9697 1.00000
199 -2.9639 1.00000
200 -2.9603 1.00000
201 -2.9488 1.00000
202 -2.9212 1.00000
203 -2.9167 1.00000
204 -2.9041 1.00000
205 -2.8995 1.00000
206 -2.8928 1.00000
207 -2.8912 1.00000
208 -2.8299 1.00000
209 -2.8147 1.00000
210 -2.8117 1.00000
211 -2.8044 1.00000
212 -2.7924 1.00000
213 -2.7886 1.00000
214 -2.7813 1.00000
215 -2.7786 1.00000
216 -2.7696 1.00000
217 -2.5874 1.00000
218 -2.5098 1.00000
219 -2.4054 1.00000
220 -2.4022 1.00000
221 -2.4011 1.00000
222 -2.3961 1.00000
223 -2.3917 1.00000
224 -2.3876 1.00000
225 -2.3384 1.00000
226 -2.3340 1.00000
227 -2.3320 1.00000
228 -2.3311 1.00000
229 -2.3246 1.00000
230 -2.3221 1.00000
231 -2.2792 1.00000
232 -2.2736 1.00000
233 -2.2716 1.00000
234 -2.2151 1.00000
235 -2.1979 1.00000
236 -2.1922 1.00000
237 -2.1339 1.00000
238 -2.1326 1.00000
239 -2.1277 1.00000
240 -2.1201 1.00000
241 -2.1193 1.00000
242 -2.1117 1.00000
243 -2.0460 1.00000
244 -2.0404 1.00000
245 -2.0390 1.00000
246 -2.0343 1.00000
247 -1.9834 1.00000
248 -1.9202 1.00000
249 -1.7625 1.00000
250 -1.7513 1.00000
251 -1.7460 1.00000
252 -1.7338 1.00000
253 -1.7317 1.00000
254 -1.7280 1.00000
255 -1.6938 1.00000
256 -1.6800 1.00000
257 -1.6717 1.00000
258 -1.6590 1.00000
259 -1.6559 1.00000
260 -1.6524 1.00000
261 -1.6508 1.00000
262 -1.6423 1.00000
263 -1.6232 1.00000
264 -1.6210 1.00000
265 -1.6193 1.00000
266 -1.6160 1.00000
267 -1.6145 1.00000
268 -1.5994 1.00000
269 -1.4549 1.00000
270 -1.4514 1.00000
271 -1.4465 1.00000
272 -1.4359 1.00000
273 -1.4337 1.00000
274 -1.4291 1.00000
275 -1.3978 1.00000
276 -1.3853 1.00000
277 -1.3822 1.00000
278 -1.3760 1.00000
279 -1.3638 1.00000
280 -1.3396 1.00000
281 -1.3289 1.00000
282 -1.3249 1.00000
283 -1.3220 1.00000
284 -1.3178 1.00000
285 -1.2973 1.00000
286 -1.2912 1.00000
287 -1.2302 1.00000
288 -1.1807 1.00000
289 -1.1707 1.00000
290 -1.1657 1.00000
291 -1.1606 1.00000
292 -1.1589 1.00000
293 -1.1558 1.00000
294 -1.1416 1.00000
295 -1.0559 1.00000
296 -1.0501 1.00000
297 -1.0489 1.00000
298 -0.8765 1.00000
299 -0.8710 1.00000
300 -0.8197 1.00000
301 -0.6571 1.00000
302 -0.6491 1.00000
303 -0.6442 1.00000
304 -0.6381 1.00000
305 -0.6371 1.00000
306 -0.6358 1.00000
307 -0.5803 1.00000
308 -0.5774 1.00000
309 -0.5178 1.00000
310 -0.4568 1.00000
311 -0.4419 1.00000
312 -0.4408 1.00000
313 -0.4362 1.00000
314 -0.3998 1.00000
315 -0.3906 1.00000
316 -0.3248 1.00000
317 -0.3087 1.00000
318 -0.2816 1.00000
319 -0.2383 1.00056
320 -0.2365 1.00067
321 -0.2344 1.00082
322 -0.1312 0.87668
323 -0.1226 0.77065
324 -0.0740 0.06623
325 -0.0713 0.04500
326 -0.0707 0.04067
327 -0.0695 0.03246
328 -0.0661 0.01261
329 -0.0636 0.00049
330 -0.0612 -0.00928
331 -0.0599 -0.01360
332 -0.0548 -0.02678
333 -0.0531 -0.02957
334 -0.0484 -0.03435
335 -0.0394 -0.03416
336 -0.0072 -0.00885
337 -0.0059 -0.00817
338 -0.0032 -0.00685
339 0.1277 -0.00000
340 0.1505 -0.00000
341 0.1602 -0.00000
342 0.1642 -0.00000
343 0.1736 -0.00000
344 0.1754 -0.00000
345 0.1758 -0.00000
346 0.1881 -0.00000
347 0.1924 -0.00000
348 0.1929 -0.00000
349 0.1974 -0.00000
350 0.1980 -0.00000
351 0.2012 -0.00000
352 0.2467 -0.00000
353 0.2996 -0.00000
354 0.4693 -0.00000
355 0.4728 -0.00000
356 0.4798 -0.00000
357 0.5084 -0.00000
358 0.5089 -0.00000
359 0.5100 -0.00000
360 0.5769 -0.00000
361 0.7093 -0.00000
362 0.8359 -0.00000
363 0.8413 -0.00000
364 0.8851 -0.00000
365 1.9580 0.00000
366 1.9602 0.00000
367 1.9616 0.00000
368 1.9630 0.00000
369 1.9637 0.00000
370 1.9651 0.00000
371 2.2045 0.00000
372 2.2424 0.00000
373 2.2533 0.00000
374 2.2733 0.00000
375 2.2817 0.00000
376 2.2972 0.00000
377 2.3002 0.00000
378 2.3071 0.00000
379 2.4212 0.00000
380 2.4839 0.00000
381 2.4926 0.00000
382 2.4976 0.00000
383 2.5009 0.00000
384 2.5219 0.00000
385 2.5574 0.00000
386 2.6269 0.00000
387 2.6386 0.00000
388 2.6450 0.00000
389 2.9693 0.00000
390 2.9746 0.00000
391 2.9879 0.00000
392 3.5663 0.00000
393 3.5898 0.00000
394 3.6001 0.00000
395 3.6165 0.00000
396 3.6560 0.00000
397 3.6891 0.00000
398 4.2818 0.00000
399 4.4280 0.00000
400 4.4577 0.00000
401 4.5542 0.00000
402 4.5829 0.00000
403 4.6302 0.00000
404 4.7386 0.00000
405 4.9180 0.00000
406 5.2115 0.00000
407 5.3366 0.00000
408 5.4051 0.00000
409 5.4445 0.00000
410 5.4702 0.00000
411 5.4887 0.00000
412 5.5123 0.00000
413 5.5524 0.00000
414 5.5743 0.00000
415 5.7876 0.00000
416 5.8804 0.00000
417 5.9273 0.00000
418 5.9426 0.00000
419 5.9687 0.00000
420 5.9884 0.00000
421 6.0433 0.00000
422 6.0626 0.00000
423 6.1173 0.00000
424 6.2482 0.00000
425 6.3369 0.00000
426 6.3913 0.00000
427 6.4348 0.00000
428 6.4892 0.00000
429 6.5350 0.00000
430 6.5835 0.00000
431 6.6360 0.00000
432 6.7029 0.00000
433 6.7954 0.00000
434 6.8052 0.00000
435 6.8278 0.00000
436 6.9380 0.00000
437 7.0275 0.00000
438 7.0956 0.00000
439 7.1569 0.00000
440 7.1957 0.00000
441 7.2518 0.00000
442 7.2683 0.00000
443 7.2885 0.00000
444 7.2930 0.00000
445 7.3318 0.00000
446 7.3978 0.00000
447 7.5063 0.00000
448 10.6069 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.9163 1.00000
2 -22.0605 1.00000
3 -21.5463 1.00000
4 -20.9258 1.00000
5 -10.7922 1.00000
6 -9.9569 1.00000
7 -9.4663 1.00000
8 -8.9371 1.00000
9 -8.7864 1.00000
10 -8.1806 1.00000
11 -8.1730 1.00000
12 -8.1132 1.00000
13 -7.7142 1.00000
14 -7.4619 1.00000
15 -7.2856 1.00000
16 -7.2848 1.00000
17 -7.1564 1.00000
18 -7.0779 1.00000
19 -7.0321 1.00000
20 -6.9962 1.00000
21 -6.9522 1.00000
22 -6.9488 1.00000
23 -6.9433 1.00000
24 -6.9361 1.00000
25 -6.7772 1.00000
26 -6.7703 1.00000
27 -6.7143 1.00000
28 -6.6364 1.00000
29 -6.6106 1.00000
30 -6.6075 1.00000
31 -6.5702 1.00000
32 -6.5456 1.00000
33 -6.5368 1.00000
34 -6.4414 1.00000
35 -6.4320 1.00000
36 -6.4079 1.00000
37 -6.3316 1.00000
38 -6.3247 1.00000
39 -6.3162 1.00000
40 -6.2198 1.00000
41 -6.2096 1.00000
42 -6.2083 1.00000
43 -6.1842 1.00000
44 -6.1809 1.00000
45 -6.0739 1.00000
46 -6.0708 1.00000
47 -6.0586 1.00000
48 -6.0200 1.00000
49 -5.9746 1.00000
50 -5.9652 1.00000
51 -5.8992 1.00000
52 -5.8984 1.00000
53 -5.8751 1.00000
54 -5.8682 1.00000
55 -5.8472 1.00000
56 -5.8467 1.00000
57 -5.8325 1.00000
58 -5.8219 1.00000
59 -5.8089 1.00000
60 -5.8061 1.00000
61 -5.8033 1.00000
62 -5.7972 1.00000
63 -5.7929 1.00000
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65 -5.7124 1.00000
66 -5.7072 1.00000
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76 -5.3832 1.00000
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78 -5.2801 1.00000
79 -5.2577 1.00000
80 -5.2221 1.00000
81 -5.1474 1.00000
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84 -5.0758 1.00000
85 -5.0443 1.00000
86 -5.0291 1.00000
87 -5.0141 1.00000
88 -4.9376 1.00000
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90 -4.9145 1.00000
91 -4.9017 1.00000
92 -4.8795 1.00000
93 -4.8577 1.00000
94 -4.8460 1.00000
95 -4.8356 1.00000
96 -4.7999 1.00000
97 -4.7602 1.00000
98 -4.7357 1.00000
99 -4.7102 1.00000
100 -4.6790 1.00000
101 -4.6507 1.00000
102 -4.6343 1.00000
103 -4.6236 1.00000
104 -4.6025 1.00000
105 -4.5936 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72890
E6 (eV) : -19.9499
E8 (eV) : -17.7790
% 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 388777.97667387925.75060************ -399.92217 -1.11967 139.13021
Hartree399010.51793398332.99505************ -240.25954 0.04366 142.39355
E(xc) -2990.87893 -2991.44765 -3010.65446 -0.56844 0.03688 -0.03700
Local ************************805655.70604 615.78143 8.09849 -277.26434
n-local 307.54782 306.74745 242.44184 -0.81982 -0.42631 -1.11430
augment 3335.70641 3336.47442 3452.01841 0.93907 -0.89964 -0.51830
Kinetic 9848.68822 9853.04242 10189.01318 24.43269 -6.72978 -3.48399
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69269 -39.62463 -26.69526 0.02199 0.00738 -0.02815
-------------------------------------------------------------------------------------
Total -64.46817 -65.81235 4.21453 -0.39479 -0.98899 -0.92233
in kB -33.39819 -34.09455 2.18337 -0.20453 -0.51235 -0.47782
external pressure = -21.77 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.150E+01 0.489E+00 0.107E+04 -.153E+01 -.500E+00 -.107E+04 0.462E-01 0.253E-02 -.377E+00 -.124E-03 -.154E-03 0.560E-01
0.304E+01 -.540E+01 0.107E+04 -.306E+01 0.536E+01 -.107E+04 0.244E-02 0.606E-01 -.413E+00 0.255E-03 -.504E-03 0.562E-01
-.403E+01 0.357E+01 0.107E+04 0.400E+01 -.354E+01 -.107E+04 0.307E-01 -.310E-01 -.458E+00 -.198E-03 -.640E-04 0.559E-01
0.136E+00 0.467E+00 0.106E+04 -.156E+00 -.458E+00 -.106E+04 0.120E-01 -.576E-02 -.434E+00 -.162E-03 -.271E-04 0.561E-01
-.138E+01 0.657E+01 0.107E+04 0.132E+01 -.657E+01 -.107E+04 0.875E-01 -.133E-01 -.393E+00 -.531E-03 0.361E-03 0.558E-01
-.357E+00 -.398E+01 0.106E+04 0.380E+00 0.394E+01 -.106E+04 -.232E-01 0.620E-01 -.449E+00 0.629E-04 -.236E-03 0.562E-01
0.126E+02 0.208E+02 -.749E+03 -.125E+02 -.207E+02 0.749E+03 -.609E-01 -.785E-01 0.109E+00 -.135E-02 0.330E-03 0.584E-01
0.177E+02 -.668E+01 -.746E+03 -.177E+02 0.668E+01 0.745E+03 -.106E-01 -.303E-03 0.268E+00 -.218E-03 -.904E-03 0.589E-01
0.147E+02 0.118E+02 -.783E+03 -.145E+02 -.118E+02 0.783E+03 -.148E+00 -.657E-01 0.150E+00 0.819E-03 0.243E-03 0.592E-01
0.430E+01 -.366E+01 -.767E+03 -.434E+01 0.364E+01 0.767E+03 0.316E-01 0.245E-01 0.387E+00 0.788E-03 -.294E-03 0.586E-01
0.184E+01 0.166E+02 -.772E+03 -.180E+01 -.166E+02 0.772E+03 -.584E-01 -.125E-01 0.400E+00 -.532E-03 -.220E-04 0.579E-01
-.299E+01 -.466E+01 -.778E+03 0.298E+01 0.467E+01 0.778E+03 0.988E-02 -.650E-02 0.417E+00 0.591E-04 0.359E-04 0.579E-01
0.461E+01 0.832E+01 -.776E+03 -.462E+01 -.836E+01 0.775E+03 0.968E-02 0.424E-01 0.413E+00 -.239E-03 0.856E-03 0.585E-01
0.787E+01 -.730E+01 -.770E+03 -.785E+01 0.734E+01 0.769E+03 -.196E-01 -.318E-01 0.420E+00 0.697E-04 -.560E-03 0.583E-01
-.173E+02 -.965E+01 -.759E+03 0.172E+02 0.962E+01 0.759E+03 0.529E-01 0.333E-01 0.356E+00 0.365E-03 0.408E-03 0.573E-01
-.147E+02 0.165E+02 -.741E+03 0.148E+02 -.165E+02 0.741E+03 0.374E-02 0.234E-02 0.351E+00 -.528E-03 -.537E-04 0.576E-01
-.546E+01 -.139E+02 -.729E+03 0.552E+01 0.139E+02 0.729E+03 -.363E-01 0.337E-01 0.183E+00 -.939E-03 -.602E-04 0.575E-01
-.107E+02 0.682E+01 -.768E+03 0.107E+02 -.688E+01 0.768E+03 0.375E-01 0.339E-01 0.458E+00 0.106E-02 -.780E-04 0.584E-01
-.802E+01 -.167E+02 -.768E+03 0.801E+01 0.167E+02 0.767E+03 0.119E-01 0.140E-01 0.461E+00 0.239E-04 0.327E-03 0.576E-01
-.196E+01 -.208E+01 -.778E+03 0.193E+01 0.209E+01 0.778E+03 0.480E-01 0.985E-03 0.414E+00 0.541E-03 0.487E-03 0.588E-01
0.308E+01 -.215E+02 -.760E+03 -.310E+01 0.216E+02 0.759E+03 0.157E-01 0.206E-01 0.379E+00 -.152E-03 -.383E-03 0.581E-01
-.478E+01 0.598E+01 -.777E+03 0.477E+01 -.595E+01 0.777E+03 0.234E-01 -.326E-01 0.384E+00 0.237E-03 -.297E-03 0.582E-01
0.613E+01 0.578E+02 -.238E+04 -.635E+01 -.585E+02 0.237E+04 0.167E+00 0.754E+00 0.270E+01 -.176E-02 -.217E-03 0.191E-01
0.279E+02 0.732E+02 -.259E+04 -.279E+02 -.735E+02 0.259E+04 -.428E-01 0.238E+00 0.977E+00 -.122E-02 0.838E-03 0.183E-01
0.831E+02 0.614E+02 -.250E+04 -.837E+02 -.622E+02 0.249E+04 0.581E+00 0.794E+00 0.271E+01 -.875E-03 -.152E-03 0.180E-01
-.218E+02 0.761E+02 -.259E+04 0.219E+02 -.762E+02 0.259E+04 -.714E-01 0.316E-01 0.597E+00 0.571E-04 -.433E-03 0.181E-01
0.264E+02 -.930E+02 -.247E+04 -.260E+02 0.939E+02 0.247E+04 -.404E+00 -.869E+00 0.143E+01 -.131E-02 -.809E-03 0.194E-01
0.987E+01 -.254E+02 -.262E+04 -.993E+01 0.254E+02 0.262E+04 0.734E-01 -.505E-01 0.868E+00 0.128E-03 -.225E-03 0.183E-01
0.531E+02 -.373E+02 -.257E+04 -.534E+02 0.376E+02 0.257E+04 0.292E+00 -.213E+00 0.105E+01 0.569E-03 -.131E-02 0.190E-01
0.748E+01 0.925E+01 -.264E+04 -.748E+01 -.925E+01 0.263E+04 0.367E-03 -.191E-02 0.969E+00 0.127E-03 -.211E-03 0.183E-01
0.181E+02 0.236E+02 -.263E+04 -.182E+02 -.238E+02 0.263E+04 0.745E-01 0.213E+00 0.105E+01 0.155E-03 0.141E-02 0.182E-01
0.683E+01 0.143E+02 -.261E+04 -.700E+01 -.143E+02 0.261E+04 0.178E+00 0.239E-01 0.106E+01 0.185E-02 -.518E-03 0.183E-01
-.251E+02 0.210E+02 -.263E+04 0.251E+02 -.210E+02 0.263E+04 0.451E-01 0.868E-02 0.951E+00 0.103E-02 0.295E-05 0.186E-01
-.870E+02 0.227E+02 -.254E+04 0.873E+02 -.228E+02 0.254E+04 -.204E+00 0.438E-01 0.569E+00 0.819E-03 -.428E-03 0.185E-01
-.124E+02 -.201E+02 -.263E+04 0.124E+02 0.201E+02 0.263E+04 0.164E-01 0.674E-01 0.962E+00 -.194E-04 0.964E-03 0.181E-01
-.542E+02 -.921E+02 -.253E+04 0.545E+02 0.924E+02 0.253E+04 -.200E+00 -.728E-01 0.257E-01 -.293E-03 0.255E-03 0.183E-01
-.525E+01 -.539E+02 -.262E+04 0.534E+01 0.539E+02 0.262E+04 -.758E-01 0.432E-01 0.924E+00 -.234E-03 0.899E-03 0.183E-01
-.334E+02 -.311E+02 -.262E+04 0.333E+02 0.311E+02 0.261E+04 0.131E+00 0.583E-01 0.950E+00 0.106E-02 -.104E-03 0.182E-01
-.581E+02 0.809E+02 -.291E+03 0.634E+02 -.874E+02 0.291E+03 -.499E+01 0.659E+01 -.384E+00 -.169E-03 0.154E-03 -.157E-02
-.558E+02 -.792E+02 -.288E+03 0.600E+02 0.853E+02 0.286E+03 -.415E+01 -.633E+01 0.114E+01 -.153E-03 -.123E-03 -.148E-02
-.371E+02 0.257E+02 -.314E+03 0.447E+02 -.281E+02 0.315E+03 -.758E+01 0.252E+01 -.157E+01 -.259E-03 0.648E-04 -.171E-02
0.228E+02 -.934E+02 -.320E+03 -.233E+02 0.101E+03 0.321E+03 0.360E+00 -.805E+01 -.123E+01 -.205E-04 -.292E-03 -.168E-02
-.186E+01 0.886E+01 -.173E+04 -.373E+02 -.767E+01 0.173E+04 0.388E+02 -.159E+01 -.428E+01 -.694E-03 -.811E-04 -.990E-02
0.178E+03 0.167E+02 -.185E+04 -.212E+03 -.429E+02 0.184E+04 0.337E+02 0.259E+02 0.858E+01 -.300E-03 -.255E-03 -.108E-01
-.325E+03 0.551E+02 -.156E+04 0.374E+03 -.580E+02 0.155E+04 -.486E+02 0.346E+01 0.107E+02 -.408E-03 0.907E-04 -.946E-02
0.165E+03 -.228E+03 -.160E+04 -.196E+03 0.267E+03 0.160E+04 0.310E+02 -.387E+02 0.732E+00 -.121E-03 -.193E-03 -.974E-02
0.689E+02 0.212E+03 -.165E+04 -.734E+02 -.221E+03 0.165E+04 0.331E+01 0.767E+01 -.278E+01 -.964E-04 0.206E-03 -.959E-02
-----------------------------------------------------------------------------------------------
-.423E+02 0.768E+01 -.136E+02 0.682E-12 -.426E-12 0.227E-11 0.423E+02 -.768E+01 0.112E+02 -.215E-02 -.431E-03 0.234E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01800 6.37288 0.01896 -0.003539 0.000499 0.009086
9.63279 8.77139 0.01508 -0.001706 0.003705 -0.003148
8.24799 6.37261 0.02115 0.002293 0.006439 0.010669
6.86154 8.77282 0.01678 -0.002818 -0.000262 0.007868
12.40522 3.97011 0.02093 0.002668 0.000368 0.009339
11.01940 1.57090 0.01993 0.004960 -0.001759 0.027849
9.63345 3.97150 0.01759 0.001630 0.002590 0.016826
2.70341 1.57264 0.01945 0.009703 0.006497 0.011869
15.17661 8.77299 0.02097 -0.001063 0.000616 0.005379
13.78955 6.37244 0.01991 -0.007520 -0.000649 0.000705
12.40417 8.77190 0.01822 -0.000963 -0.001479 0.004730
5.47587 6.37237 0.02147 0.001467 0.004983 0.002303
8.24776 1.56995 0.01937 -0.000146 -0.001969 0.019943
6.86194 3.97116 0.02107 -0.000076 -0.000989 -0.003269
5.47521 1.57047 0.02116 -0.008680 -0.002715 0.014726
4.08914 3.97094 0.01978 -0.004127 -0.003095 0.015840
12.40429 7.16877 2.31560 -0.005182 0.000532 -0.033941
11.02025 4.76926 2.31428 -0.009714 -0.001206 -0.023517
9.63332 7.17047 2.31973 0.003950 -0.002381 -0.036255
13.79448 4.76843 2.32105 -0.012149 -0.006054 -0.046055
11.01791 9.57032 2.31534 0.007962 -0.001849 -0.029389
4.09245 2.37383 2.32429 0.021593 -0.003560 0.004465
8.24904 9.57290 2.31056 0.005748 -0.005150 -0.028525
12.41387 2.37390 2.32493 -0.001766 -0.011904 -0.032901
8.24560 4.77056 2.31749 0.018363 -0.018598 -0.041459
6.86198 7.16892 2.31814 0.013260 0.002873 -0.053975
5.47439 4.76919 2.31926 0.017516 -0.008743 -0.073490
15.17657 7.16586 2.31595 -0.009589 0.012329 -0.058490
9.63411 2.36994 2.31684 -0.000965 0.001298 -0.020871
13.79030 9.57116 2.31763 -0.007924 0.004005 -0.025680
6.85721 2.37187 2.31841 0.018991 -0.008799 -0.033101
16.56383 9.56850 2.31792 0.000529 0.020096 -0.033964
5.47695 3.16731 4.58206 0.024158 0.007869 0.004954
4.09011 5.56671 4.56902 -0.001235 -0.000463 -0.044281
2.71601 3.16811 4.59506 -0.012425 -0.005704 -0.015525
12.40064 5.56198 4.56832 -0.011014 -0.000893 -0.019834
6.86498 0.76698 4.57477 -0.016623 -0.004285 -0.000915
11.01959 7.96549 4.57081 0.004187 0.004969 -0.011968
4.08977 0.76177 4.57108 -0.003188 -0.002713 -0.001762
13.79195 7.97022 4.56561 0.001984 0.014030 -0.023010
9.63179 5.56076 4.57708 0.005528 0.005824 -0.016589
8.25106 3.15998 4.56899 0.019617 -0.023286 -0.042725
6.86802 5.56447 4.56968 0.028186 0.040042 -0.097941
11.02064 3.16262 4.57122 0.025584 -0.019006 -0.034645
8.24626 7.96651 4.57035 -0.001255 0.016795 -0.028338
1.31740 0.76615 4.56949 0.019921 0.008516 0.004708
5.47550 7.96993 4.56773 -0.000195 0.054112 -0.071798
9.63276 0.76726 4.57573 0.019689 0.003903 -0.014873
6.87071 3.94668 6.83018 -0.058284 0.061625 -0.087836
5.47495 1.54461 6.86572 -0.029256 -0.025792 0.063466
4.07876 3.97146 6.87988 -0.059870 0.032068 0.027296
8.25230 1.55408 6.88848 0.008691 -0.041231 -0.037311
5.49047 6.38727 6.82396 -0.028444 0.062251 -0.069014
15.17348 8.76539 6.86888 0.008152 0.009313 0.044761
13.77229 6.37330 6.83972 0.003864 0.023342 0.019070
12.40332 8.76111 6.86533 -0.006484 0.006526 0.046326
2.70084 1.54731 6.86705 0.009865 0.023848 0.058312
12.39378 3.95802 6.86784 0.013719 0.013795 0.052175
11.01863 1.55657 6.86710 0.011140 0.003729 0.052082
9.64564 3.95557 6.87485 0.092401 0.008600 -0.100894
9.63255 8.75367 6.86602 0.008808 0.028405 0.044481
8.26198 6.36589 6.88591 0.095276 0.152128 -0.186897
6.86752 8.76175 6.86607 0.006049 0.030842 0.044298
11.01378 6.35694 6.86850 0.011937 0.017148 0.046920
7.98193 3.69232 9.27272 0.286722 0.110231 -0.432543
7.93445 5.26736 9.07863 -0.025309 -0.202452 -0.112947
5.52210 4.63368 9.41198 0.051427 0.106137 -0.075730
4.58611 5.87931 9.36597 -0.083210 -0.088806 -0.077910
7.37395 4.45864 9.22710 -0.376404 -0.403147 -0.585456
4.60144 4.91133 9.21894 -0.266704 -0.211207 0.381365
8.80534 4.04683 11.28342 1.005092 0.507611 0.339185
6.57095 5.24928 11.58292 0.336025 0.630534 0.498354
7.40667 4.07274 11.61431 -1.170825 -0.940873 0.879424
-----------------------------------------------------------------------------------
total drift: 0.000649 0.000193 0.004567
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6715703107 eV
energy without entropy= -454.6722851684 energy(sigma->0) = -454.67180860
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.203 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.203 7.791
14 0.376 0.213 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.365 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 7.198 7.837
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.197 7.835
25 0.366 0.273 7.197 7.836
26 0.366 0.273 7.198 7.837
27 0.365 0.274 7.199 7.838
28 0.366 0.274 7.198 7.838
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.199 7.837
32 0.365 0.273 7.195 7.834
33 0.367 0.277 7.191 7.835
34 0.366 0.275 7.200 7.841
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.366 0.273 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.274 7.198 7.839
41 0.365 0.273 7.199 7.837
42 0.366 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 0.365 0.272 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.196 7.839
48 0.366 0.274 7.199 7.838
49 0.364 0.228 7.208 7.800
50 0.375 0.214 7.208 7.796
51 0.356 0.214 7.204 7.774
52 0.376 0.215 7.207 7.798
53 0.374 0.218 7.221 7.812
54 0.376 0.216 7.203 7.794
55 0.377 0.216 7.210 7.802
56 0.377 0.217 7.201 7.794
57 0.375 0.214 7.204 7.793
58 0.375 0.215 7.204 7.794
59 0.376 0.216 7.201 7.794
60 0.378 0.218 7.212 7.807
61 0.377 0.217 7.199 7.793
62 0.380 0.218 7.218 7.815
63 0.376 0.217 7.201 7.794
64 0.377 0.217 7.200 7.795
65 1.161 0.640 0.360 2.161
66 1.135 0.619 0.341 2.095
67 1.168 0.669 0.353 2.190
68 1.170 0.625 0.349 2.144
69 0.148 0.642 0.000 0.790
70 0.147 0.640 0.000 0.787
71 0.155 0.626 0.000 0.781
72 0.155 0.624 0.000 0.780
73 0.521 0.696 0.119 1.336
--------------------------------------------------
tot 29.45 21.42 462.38 513.26
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 -0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 -0.000 -0.000 0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 -0.000 0.000 -0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6272.717
User time (sec): 4897.828
System time (sec): 1374.890
Elapsed time (sec): 6277.442
Maximum memory used (kb): 214740.
Average memory used (kb): N/A
Minor page faults: 168153
Major page faults: 0
Voluntary context switches: 3792