iterations/neb0_image02_iter40_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 2024.09.20 20:45:18
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.80
18 2.80
2 0.412 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.162 0.914 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80
26 2.80
5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 13 2.77 7 2.77 29 2.79 32 2.80
24 2.80
7 0.662 0.414 0.001- 1 2.77 5 2.77 14 2.77 3 2.77 6 2.77 13 2.77 18 2.80 25 2.80
29 2.80
8 0.162 0.164 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 28 2.80 32 2.80
30 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.79 17 2.79
20 2.80
11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 12 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.412 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.79 31 2.80
22 2.80
16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.79 20 2.79
22 2.80
17 0.745 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 18 2.77 21 2.77 28 2.77 30 2.77
20 2.77 10 2.79 1 2.79 11 2.80
18 0.745 0.497 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 44 2.77 25 2.77 19 2.77 24 2.77
20 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 18 2.77 23 2.77 25 2.77
41 2.77 3 2.80 1 2.80 2 2.80
20 0.996 0.496 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.997 0.080- 39 2.77 23 2.77 38 2.77 30 2.77 19 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.79 11 2.80 2 2.80
22 0.246 0.247 0.080- 31 2.76 39 2.76 27 2.76 33 2.77 20 2.77 24 2.77 35 2.77 21 2.77
23 2.78 15 2.80 16 2.80 8 2.81
23 0.245 0.997 0.079- 45 2.77 39 2.77 21 2.77 24 2.77 46 2.77 19 2.77 32 2.77 26 2.77
22 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 32 2.78
29 2.78 8 2.80 5 2.80 6 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.77 42 2.77 29 2.77 31 2.77 18 2.77 27 2.77 26 2.77
19 2.77 14 2.80 7 2.80 3 2.80
26 0.245 0.747 0.080- 43 2.76 45 2.76 47 2.76 19 2.77 25 2.77 32 2.77 27 2.77 23 2.77
28 2.77 3 2.79 12 2.79 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 47 2.77 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.745 0.247 0.080- 42 2.75 44 2.76 25 2.77 18 2.77 48 2.77 32 2.77 30 2.77 31 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77
28 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 33 2.77 37 2.77 30 2.77 21 2.77
29 2.77 15 2.80 13 2.80 14 2.80
32 0.995 0.997 0.080- 47 2.75 46 2.77 48 2.77 29 2.77 26 2.77 23 2.77 30 2.77 28 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.330 0.158- 49 2.75 22 2.77 35 2.77 37 2.77 31 2.77 34 2.77 42 2.77 43 2.77
27 2.78 39 2.78 50 2.81 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.77 33 2.77 40 2.78 53 2.78 36 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.080 0.330 0.158- 34 2.77 33 2.77 22 2.77 39 2.77 36 2.77 46 2.77 24 2.78 44 2.78
51 2.78 20 2.78 58 2.80 57 2.80
36 0.829 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 38 2.77 35 2.77 34 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.77 48 2.77 39 2.77
38 2.77 50 2.80 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.77
41 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 22 2.76 45 2.77 21 2.77 23 2.77 46 2.77 38 2.77 35 2.77 37 2.77
33 2.78 50 2.80 57 2.80 61 2.80
40 0.829 0.830 0.157- 30 2.76 17 2.76 28 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.579 0.158- 43 2.76 36 2.77 18 2.77 25 2.77 42 2.77 19 2.77 44 2.77 38 2.78
45 2.78 62 2.78 60 2.80 64 2.80
42 0.580 0.329 0.157- 29 2.75 48 2.76 31 2.76 37 2.77 49 2.77 25 2.77 44 2.77 41 2.77
33 2.77 43 2.78 60 2.81 52 2.82
43 0.330 0.580 0.157- 25 2.75 26 2.76 27 2.76 41 2.76 45 2.77 53 2.77 33 2.77 42 2.78
34 2.78 49 2.78 47 2.78 62 2.82
44 0.830 0.329 0.157- 24 2.76 29 2.76 46 2.76 48 2.77 36 2.77 42 2.77 18 2.77 41 2.77
35 2.78 60 2.79 58 2.80 59 2.81
45 0.328 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 23 2.77 46 2.77 47 2.77 38 2.77
41 2.78 62 2.79 63 2.80 61 2.81
46 0.079 0.080 0.157- 44 2.76 24 2.76 32 2.77 47 2.77 45 2.77 39 2.77 23 2.77 48 2.77
35 2.77 57 2.80 59 2.80 63 2.80
47 0.078 0.831 0.157- 53 2.75 32 2.75 26 2.76 48 2.76 28 2.77 46 2.77 40 2.77 45 2.77
34 2.78 43 2.78 63 2.81 54 2.81
48 0.829 0.080 0.158- 42 2.76 47 2.76 44 2.77 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77
37 2.77 59 2.80 54 2.80 52 2.80
49 0.413 0.412 0.235- 65 2.71 33 2.75 42 2.77 52 2.78 43 2.78 50 2.79 60 2.79 51 2.79
53 2.80 62 2.81
50 0.413 0.160 0.237- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.80 51 2.81
33 2.81
51 0.160 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.78 49 2.79 53 2.80 50 2.81 34 2.81
33 2.81
52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.81
42 2.82
53 0.162 0.666 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 34 2.78 62 2.79 55 2.80
49 2.80 51 2.80
54 0.912 0.913 0.237- 52 2.75 53 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.664 0.236- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.78 58 2.78 40 2.78 34 2.80
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.163 0.161 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 58 2.78 35 2.80 46 2.80
39 2.80
58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 35 2.80 44 2.80
36 2.81
59 0.913 0.162 0.237- 60 2.76 54 2.77 63 2.77 52 2.77 57 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 52 2.79 44 2.79 49 2.79 62 2.80 41 2.80
42 2.81
61 0.413 0.912 0.237- 62 2.74 50 2.76 63 2.77 57 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.414 0.665 0.236- 66 2.46 61 2.74 64 2.74 63 2.77 41 2.78 45 2.79 53 2.79 60 2.80
49 2.81 43 2.82
63 0.163 0.913 0.237- 53 2.75 57 2.75 62 2.77 61 2.77 59 2.77 54 2.78 45 2.80 46 2.80
47 2.81
64 0.662 0.662 0.237- 62 2.74 55 2.76 60 2.76 58 2.77 61 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.532 0.388 0.318- 69 0.98 66 1.56 49 2.71
66 0.444 0.549 0.311- 69 0.98 65 1.56 62 2.46
67 0.255 0.487 0.324- 70 0.98 68 1.54
68 0.108 0.616 0.322- 70 0.98 67 1.54 53 2.74
69 0.437 0.465 0.315- 65 0.98 66 0.98
70 0.158 0.514 0.319- 68 0.98 67 0.98
71 0.586 0.416 0.388-
72 0.321 0.543 0.400-
73 0.458 0.421 0.401-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661645970 0.663588970 0.000718650
0.411793570 0.913459210 0.000517680
0.411852890 0.663640350 0.000803470
0.161770760 0.913552180 0.000654900
0.911947200 0.413346130 0.000793600
0.911959520 0.163425170 0.000857000
0.661868060 0.413515640 0.000715820
0.161794690 0.163716100 0.000750880
0.911773410 0.913562670 0.000792910
0.911600880 0.663531800 0.000711160
0.661775500 0.913424690 0.000680320
0.161799540 0.663600800 0.000763270
0.661950380 0.163315370 0.000792220
0.411912130 0.413419060 0.000736830
0.411748570 0.163381000 0.000836070
0.161791750 0.413365550 0.000788580
0.745216100 0.746474630 0.079642370
0.745301510 0.496545800 0.079651270
0.495333820 0.746640220 0.079763860
0.995565490 0.496407030 0.079763490
0.495288190 0.996549240 0.079660910
0.245593670 0.247016630 0.080115490
0.245424840 0.996803830 0.079487760
0.995931010 0.246899690 0.079960730
0.495408700 0.496449330 0.079666540
0.245479390 0.746513030 0.079620020
0.245452930 0.496429100 0.079596880
0.995318080 0.746304370 0.079551570
0.745335260 0.246651400 0.079729180
0.745079760 0.996714940 0.079761760
0.495036530 0.246739850 0.079760880
0.995394250 0.996606660 0.079752260
0.329149900 0.329840310 0.157823510
0.078749330 0.579594530 0.157059210
0.079600880 0.329666390 0.158094390
0.828511820 0.579099890 0.157229800
0.578856080 0.079677180 0.157569910
0.578905770 0.829500270 0.157363790
0.328962640 0.079190680 0.157420420
0.828617740 0.830147180 0.157139280
0.579116160 0.579000110 0.157507670
0.579848530 0.328666990 0.157193880
0.329503840 0.579849290 0.156906110
0.829531470 0.328956320 0.157295710
0.328482770 0.829999640 0.157194030
0.078877820 0.079759030 0.157410210
0.078305060 0.830554630 0.157036720
0.828848900 0.079797590 0.157533740
0.412906220 0.411633800 0.234860070
0.412898920 0.160474700 0.236691790
0.159914890 0.413699240 0.236798850
0.663422340 0.161293600 0.237061250
0.161643030 0.665698280 0.234582710
0.911896460 0.912912200 0.236711270
0.909909340 0.663932170 0.235527510
0.662121980 0.912425030 0.236595070
0.162693090 0.161407740 0.236716680
0.911642240 0.412256090 0.236700000
0.912686170 0.162005490 0.236682160
0.664754240 0.411820450 0.236339760
0.412620160 0.912121960 0.236614540
0.413502790 0.664953140 0.236156060
0.162697740 0.912926200 0.236609730
0.662274810 0.662178920 0.236702940
0.532431720 0.388032160 0.318069670
0.444131330 0.548883680 0.311044060
0.255464810 0.486919210 0.323896340
0.108049100 0.615734210 0.322297120
0.436772910 0.464957180 0.315112060
0.157526040 0.514383950 0.318958710
0.585772150 0.416491710 0.388116590
0.321054470 0.543492770 0.400492930
0.458364180 0.420795110 0.401266770
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)
0.66164597 0.66358897 0.00071865
0.41179357 0.91345921 0.00051768
0.41185289 0.66364035 0.00080347
0.16177076 0.91355218 0.00065490
0.91194720 0.41334613 0.00079360
0.91195952 0.16342517 0.00085700
0.66186806 0.41351564 0.00071582
0.16179469 0.16371610 0.00075088
0.91177341 0.91356267 0.00079291
0.91160088 0.66353180 0.00071116
0.66177550 0.91342469 0.00068032
0.16179954 0.66360080 0.00076327
0.66195038 0.16331537 0.00079222
0.41191213 0.41341906 0.00073683
0.41174857 0.16338100 0.00083607
0.16179175 0.41336555 0.00078858
0.74521610 0.74647463 0.07964237
0.74530151 0.49654580 0.07965127
0.49533382 0.74664022 0.07976386
0.99556549 0.49640703 0.07976349
0.49528819 0.99654924 0.07966091
0.24559367 0.24701663 0.08011549
0.24542484 0.99680383 0.07948776
0.99593101 0.24689969 0.07996073
0.49540870 0.49644933 0.07966654
0.24547939 0.74651303 0.07962002
0.24545293 0.49642910 0.07959688
0.99531808 0.74630437 0.07955157
0.74533526 0.24665140 0.07972918
0.74507976 0.99671494 0.07976176
0.49503653 0.24673985 0.07976088
0.99539425 0.99660666 0.07975226
0.32914990 0.32984031 0.15782351
0.07874933 0.57959453 0.15705921
0.07960088 0.32966639 0.15809439
0.82851182 0.57909989 0.15722980
0.57885608 0.07967718 0.15756991
0.57890577 0.82950027 0.15736379
0.32896264 0.07919068 0.15742042
0.82861774 0.83014718 0.15713928
0.57911616 0.57900011 0.15750767
0.57984853 0.32866699 0.15719388
0.32950384 0.57984929 0.15690611
0.82953147 0.32895632 0.15729571
0.32848277 0.82999964 0.15719403
0.07887782 0.07975903 0.15741021
0.07830506 0.83055463 0.15703672
0.82884890 0.07979759 0.15753374
0.41290622 0.41163380 0.23486007
0.41289892 0.16047470 0.23669179
0.15991489 0.41369924 0.23679885
0.66342234 0.16129360 0.23706125
0.16164303 0.66569828 0.23458271
0.91189646 0.91291220 0.23671127
0.90990934 0.66393217 0.23552751
0.66212198 0.91242503 0.23659507
0.16269309 0.16140774 0.23671668
0.91164224 0.41225609 0.23670000
0.91268617 0.16200549 0.23668216
0.66475424 0.41182045 0.23633976
0.41262016 0.91212196 0.23661454
0.41350279 0.66495314 0.23615606
0.16269774 0.91292620 0.23660973
0.66227481 0.66217892 0.23670294
0.53243172 0.38803216 0.31806967
0.44413133 0.54888368 0.31104406
0.25546481 0.48691921 0.32389634
0.10804910 0.61573421 0.32229712
0.43677291 0.46495718 0.31511206
0.15752604 0.51438395 0.31895871
0.58577215 0.41649171 0.38811659
0.32105447 0.54349277 0.40049293
0.45836418 0.42079511 0.40126677
position of ions in cartesian coordinates (Angst):
11.01417409 6.37147376 0.02087852
9.62922873 8.77061200 0.01503985
8.24502820 6.37196708 0.02334274
6.85776640 8.77150466 0.01902642
12.40203010 3.96875798 0.02305599
11.01674250 1.56913274 0.02489792
9.63036753 3.97038554 0.02079630
2.70135335 1.57192612 0.02181487
15.17302838 8.77160538 0.02303595
13.78508208 6.37092484 0.02066091
12.40056185 8.77028056 0.01976494
5.47249265 6.37158734 0.02217483
8.24430767 1.56807850 0.02301590
6.85859593 3.96945822 0.02140669
5.47070922 1.56870864 0.02428985
4.08523984 3.96894444 0.02291015
12.40018017 7.16730345 2.31380290
11.01565928 4.76760265 2.31406147
9.63067844 7.16889337 2.31733248
13.78954155 4.76627025 2.31732173
11.01553055 9.56840396 2.31434153
4.09219647 2.37173920 2.32754818
8.24673206 9.57084842 2.30931111
12.41046272 2.37061640 2.32305203
8.24458809 4.76667639 2.31450510
6.85986247 7.16767215 2.31315358
5.47324150 4.76648215 2.31248131
15.17209180 7.16566869 2.31116494
9.63075650 2.36823243 2.31632494
13.78586307 9.56999494 2.31727147
6.85621001 2.36908169 2.31724590
16.56047437 9.56895528 2.31699547
5.47770485 3.16697380 4.58515355
4.08603883 5.56499807 4.56294879
2.71001589 3.16530390 4.59302327
12.39583802 5.56024877 4.56790484
6.85940547 0.76502336 4.57778586
11.01656272 7.96447717 4.57179757
4.08616518 0.76035221 4.57344281
13.78868030 7.97068850 4.56527502
9.63026034 5.55929072 4.57597764
8.25067107 3.15570812 4.56686128
6.86754108 5.56744416 4.55850087
11.02048456 3.15848613 4.56981969
8.24291638 7.96927189 4.56686564
1.31665059 0.76580924 4.57314619
5.47229787 7.97460065 4.56229540
9.63171817 0.76617948 4.57673503
6.85972081 3.95231698 6.82325139
5.46735211 1.54080370 6.87646727
4.06628108 3.97214838 6.87957762
8.24941957 1.54866640 6.88720097
5.48238472 6.39172637 6.81519341
15.17078677 8.76535986 6.87703321
13.76854758 6.37476900 6.84264213
12.39886167 8.76068228 6.87365732
2.69851754 1.54976232 6.87719038
12.39260646 3.95829192 6.87670579
11.01692887 1.55550164 6.87618750
9.65296912 3.95410911 6.86623995
9.63098007 8.75777235 6.87422297
8.27059786 6.38457188 6.86090302
6.86457364 8.76549429 6.87408323
11.01332944 6.35793511 6.87679120
8.05405349 3.72570497 9.24069092
7.96674822 5.27012672 9.03658001
5.53152461 4.67517260 9.40996974
4.61122092 5.91199453 9.36350854
7.41992385 4.46430336 9.15476522
4.59793673 4.93887630 9.26651968
8.80319754 3.99896038 11.27572286
6.57232323 5.21836570 11.63528539
7.41449389 4.04027963 11.65776730
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4647 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4227812E+04 (-0.2538729E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14415.719262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851631
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403498.60987389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88488027
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00061897
eigenvalues EBANDS = 2468.21956746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.81160008 eV
energy without entropy = 4227.81221905 energy(sigma->0) = 4227.81180641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4332118E+04 (-0.3927763E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14415.719262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851631
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403498.60987389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88488027
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00288627
eigenvalues EBANDS = -1863.90187511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.30633724 eV
energy without entropy = -104.30922352 energy(sigma->0) = -104.30729934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3223896E+03 (-0.3012767E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14415.719262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851631
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403498.60987389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88488027
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00981415
eigenvalues EBANDS = -2186.29839114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.69592540 eV
energy without entropy = -426.70573955 energy(sigma->0) = -426.69919679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8493661E+01 (-0.8395185E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14415.719262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851631
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403498.60987389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88488027
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01206742
eigenvalues EBANDS = -2194.79430528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.18958627 eV
energy without entropy = -435.20165369 energy(sigma->0) = -435.19360874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2910298E+00 (-0.2902764E+00)
number of electron 674.0000011 magnetization 69.8793753
augmentation part 188.3742917 magnetization 53.5843970
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14415.719262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10000E+02 rms(broyden)= 0.99998E+01
rms(prec ) = 0.10075E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851631
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403498.60987389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88488027
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01233363
eigenvalues EBANDS = -2195.08560133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.48061611 eV
energy without entropy = -435.49294974 energy(sigma->0) = -435.48472732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.4651303E+02 (-0.1104611E+02)
number of electron 674.0000011 magnetization 67.1250702
augmentation part 199.4146908 magnetization 50.4203373
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.794859 electrons x Angstroem
Tr[quadrupol] -14402.214243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018483 eV
added-field ion interaction 6.677089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72508E+01 rms(broyden)= 0.72502E+01
rms(prec ) = 0.77644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9118
0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.31087691
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402660.21628281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07349599
PAW double counting = 52116.50442355 -50408.42296868
entropy T*S EENTRO = 0.01837858
eigenvalues EBANDS = -2908.04271792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96758918 eV
energy without entropy = -388.98596776 energy(sigma->0) = -388.97371537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11340
total energy-change (2. order) :-0.4074492E+03 (-0.4358367E+02)
number of electron 674.0000010 magnetization 65.6012411
augmentation part 182.0090982 magnetization 46.1291058
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.468092 electrons x Angstroem
Tr[quadrupol] -14420.685317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.223912 eV
added-field ion interaction -131.527308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14805E+02 rms(broyden)= 0.14804E+02
rms(prec ) = 0.19825E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6098
1.0700 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1220.90105109
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403493.01102147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.66973761
PAW double counting = 56097.57122159 -54422.75857014
entropy T*S EENTRO = -0.01182666
eigenvalues EBANDS = -2302.58459222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -796.41679500 eV
energy without entropy = -796.40496834 energy(sigma->0) = -796.41285278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10017
total energy-change (2. order) : 0.2994807E+03 (-0.1104764E+02)
number of electron 674.0000011 magnetization 62.8093720
augmentation part 195.8116353 magnetization 50.7015845
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.979101 electrons x Angstroem
Tr[quadrupol] -14419.274099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.114587 eV
added-field ion interaction 52.054337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91080E+01 rms(broyden)= 0.91077E+01
rms(prec ) = 0.10258E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6288
1.3984 0.3228 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.59202124
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403261.00126522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.32317595
PAW double counting = 58073.89701645 -56423.56741822
entropy T*S EENTRO = -0.01129657
eigenvalues EBANDS = -2394.97549173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.93605290 eV
energy without entropy = -496.92475633 energy(sigma->0) = -496.93228738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.7622562E+02 (-0.6735468E+01)
number of electron 674.0000011 magnetization 60.1244388
augmentation part 199.7738877 magnetization 49.5353255
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.654786 electrons x Angstroem
Tr[quadrupol] -14399.564469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012543 eV
added-field ion interaction -13.314946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58850E+01 rms(broyden)= 0.58845E+01
rms(prec ) = 0.79768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7141
1.7010 0.6555 0.3772 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.32478152
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402647.00938046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.28750067
PAW double counting = 60810.23967407 -59189.22932957
entropy T*S EENTRO = -0.02006953
eigenvalues EBANDS = -2843.11081427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.71043236 eV
energy without entropy = -420.69036284 energy(sigma->0) = -420.70374252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) : 0.4586641E+02 (-0.3831830E+01)
number of electron 674.0000011 magnetization 58.0565070
augmentation part 200.2952204 magnetization 42.2068941
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.659587 electrons x Angstroem
Tr[quadrupol] -14421.641549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.080575 eV
added-field ion interaction -53.553626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31021E+01 rms(broyden)= 0.31020E+01
rms(prec ) = 0.41906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
1.8830 0.6107 0.6107 0.3678 0.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.01807012
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403181.41345399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.63331201
PAW double counting = 61284.76734106 -59657.47488676
entropy T*S EENTRO = 0.01286019
eigenvalues EBANDS = -2232.19447210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.84402427 eV
energy without entropy = -374.85688447 energy(sigma->0) = -374.84831100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) :-0.1585113E+02 (-0.2017795E+01)
number of electron 674.0000011 magnetization 56.5076119
augmentation part 200.4943085 magnetization 40.9181050
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.268666 electrons x Angstroem
Tr[quadrupol] -14428.025313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002112 eV
added-field ion interaction 10.272841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44858E+01 rms(broyden)= 0.44851E+01
rms(prec ) = 0.59316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
2.1633 0.6949 0.4598 0.4598 0.1258 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.92300018
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403274.94953056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39122799
PAW double counting = 61944.12652892 -60320.94399645
entropy T*S EENTRO = -0.01816440
eigenvalues EBANDS = -2213.03142056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.69514969 eV
energy without entropy = -390.67698529 energy(sigma->0) = -390.68909489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9926
total energy-change (2. order) : 0.1432971E+02 (-0.5609162E+00)
number of electron 674.0000011 magnetization 55.6544161
augmentation part 200.7200950 magnetization 40.2712765
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.414127 electrons x Angstroem
Tr[quadrupol] -14422.528966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005017 eV
added-field ion interaction 14.599148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28022E+01 rms(broyden)= 0.28021E+01
rms(prec ) = 0.35349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
2.0219 0.6259 0.6259 0.4657 0.4657 0.1256 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.24640156
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403168.03058996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70187893
PAW double counting = 62585.12800685 -60969.31225212
entropy T*S EENTRO = -0.00528312
eigenvalues EBANDS = -2301.90081189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.36544456 eV
energy without entropy = -376.36016144 energy(sigma->0) = -376.36368352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) : 0.2629858E+01 (-0.2839439E+00)
number of electron 674.0000011 magnetization 54.6586222
augmentation part 201.2075122 magnetization 38.5854050
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.535005 electrons x Angstroem
Tr[quadrupol] -14416.813545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008374 eV
added-field ion interaction 14.071722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20039E+01 rms(broyden)= 0.20039E+01
rms(prec ) = 0.25674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6387
2.0773 0.6417 0.6417 0.6036 0.1257 0.3794 0.3794 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.71561970
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403037.04586382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35806369
PAW double counting = 62253.33376917 -60634.41699745
entropy T*S EENTRO = 0.00117440
eigenvalues EBANDS = -2432.48855702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.73558613 eV
energy without entropy = -373.73676053 energy(sigma->0) = -373.73597760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) :-0.1166511E+01 (-0.1540003E+00)
number of electron 674.0000011 magnetization 52.9092979
augmentation part 201.1347818 magnetization 37.2377583
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.529945 electrons x Angstroem
Tr[quadrupol] -14413.653201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008216 eV
added-field ion interaction 18.682056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13087E+01 rms(broyden)= 0.13086E+01
rms(prec ) = 0.14068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
2.1420 0.7917 0.7917 0.6176 0.4070 0.4070 0.1256 0.2834 0.2200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.32611070
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402974.78114597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.37923402
PAW double counting = 62379.42224798 -60761.49965536
entropy T*S EENTRO = -0.01450233
eigenvalues EBANDS = -2496.54159153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.90209729 eV
energy without entropy = -374.88759496 energy(sigma->0) = -374.89726318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) :-0.5061946E+01 (-0.1225776E+00)
number of electron 674.0000011 magnetization 50.8791520
augmentation part 201.0947594 magnetization 35.7921243
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.510626 electrons x Angstroem
Tr[quadrupol] -14410.531961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007628 eV
added-field ion interaction 14.954005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15809E+01 rms(broyden)= 0.15808E+01
rms(prec ) = 0.18989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6514
2.0485 0.8475 0.8475 0.6742 0.6742 0.4131 0.4131 0.1256 0.2453 0.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.59864802
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402936.29630674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.94698084
PAW double counting = 62598.58851766 -60982.14044086
entropy T*S EENTRO = -0.01784559
eigenvalues EBANDS = -2531.45080226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.96404373 eV
energy without entropy = -379.94619814 energy(sigma->0) = -379.95809520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) :-0.2715917E+01 (-0.1478033E+00)
number of electron 674.0000011 magnetization 48.9007520
augmentation part 200.6245763 magnetization 33.3402948
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.332742 electrons x Angstroem
Tr[quadrupol] -14412.853626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003239 eV
added-field ion interaction 6.766237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12914E+01 rms(broyden)= 0.12914E+01
rms(prec ) = 0.15573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6666
1.9175 1.0958 1.0958 0.7141 0.7141 0.4369 0.3794 0.3794 0.1256 0.2779
0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.41526936
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403017.20950648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.41409891
PAW double counting = 62525.86516195 -60906.51125780
entropy T*S EENTRO = -0.00527164
eigenvalues EBANDS = -2446.45566059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67996111 eV
energy without entropy = -382.67468947 energy(sigma->0) = -382.67820390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10851
total energy-change (2. order) :-0.3581860E+01 (-0.1440022E+00)
number of electron 674.0000011 magnetization 45.7655372
augmentation part 200.2568504 magnetization 30.5824454
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.173260 electrons x Angstroem
Tr[quadrupol] -14415.428120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000878 eV
added-field ion interaction 3.006259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94000E+00 rms(broyden)= 0.93997E+00
rms(prec ) = 0.10825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
1.8611 1.8611 1.1390 0.6872 0.6872 0.6752 0.3776 0.3776 0.1256 0.2782
0.2386 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.65765164
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403091.35627011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64976321
PAW double counting = 62441.34974895 -60819.89133488
entropy T*S EENTRO = -0.00473605
eigenvalues EBANDS = -2371.47384953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.26182159 eV
energy without entropy = -386.25708553 energy(sigma->0) = -386.26024290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.4981712E+01 (-0.1401680E+00)
number of electron 674.0000011 magnetization 43.4999295
augmentation part 200.1617670 magnetization 28.9777299
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.070903 electrons x Angstroem
Tr[quadrupol] -14416.649353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 3.134155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74683E+00 rms(broyden)= 0.74682E+00
rms(prec ) = 0.88838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
2.0406 2.0406 1.1109 0.6880 0.6880 0.7057 0.3979 0.3979 0.3971 0.1256
0.2592 0.2592 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.78627892
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403124.69139975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.05698638
PAW double counting = 62423.66926162 -60802.08664328
entropy T*S EENTRO = -0.00494719
eigenvalues EBANDS = -2339.78027543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.24353354 eV
energy without entropy = -391.23858636 energy(sigma->0) = -391.24188448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10684
total energy-change (2. order) :-0.3180073E+01 (-0.7703580E-01)
number of electron 674.0000011 magnetization 40.5780276
augmentation part 200.2603314 magnetization 26.8047034
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.092741 electrons x Angstroem
Tr[quadrupol] -14416.145280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction 4.929590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77542E+00 rms(broyden)= 0.77541E+00
rms(prec ) = 0.95677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7400
2.2181 2.2181 0.9483 0.9483 0.7431 0.7431 0.5889 0.3918 0.3918 0.1256
0.3480 0.2691 0.2351 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.58160931
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403107.31248722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.79821708
PAW double counting = 62397.80972144 -60776.67956416
entropy T*S EENTRO = -0.00967371
eigenvalues EBANDS = -2359.41863400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.42360606 eV
energy without entropy = -394.41393235 energy(sigma->0) = -394.42038149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11503
total energy-change (2. order) :-0.3482868E+01 (-0.1248927E+00)
number of electron 674.0000011 magnetization 38.9597594
augmentation part 200.3916806 magnetization 26.4483191
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.177062 electrons x Angstroem
Tr[quadrupol] -14415.544977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000917 eV
added-field ion interaction 9.939919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75616E+00 rms(broyden)= 0.75616E+00
rms(prec ) = 0.89414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7296
2.2370 2.2370 1.0282 1.0282 0.7571 0.7571 0.5241 0.5241 0.3821 0.3821
0.1256 0.2775 0.2466 0.2466 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.59127288
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403079.42190020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.38113994
PAW double counting = 62278.89426737 -60657.49616914
entropy T*S EENTRO = -0.01801558
eigenvalues EBANDS = -2393.64427463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.90647416 eV
energy without entropy = -397.88845858 energy(sigma->0) = -397.90046897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10735
total energy-change (2. order) :-0.1529843E+01 (-0.3956875E-01)
number of electron 674.0000011 magnetization 36.6617628
augmentation part 200.4137951 magnetization 24.8335937
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.217833 electrons x Angstroem
Tr[quadrupol] -14415.373397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001388 eV
added-field ion interaction 12.228724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72442E+00 rms(broyden)= 0.72442E+00
rms(prec ) = 0.85062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7498
2.5542 2.0153 1.2530 1.2530 0.7115 0.7115 0.6750 0.6750 0.3863 0.3863
0.1256 0.3218 0.2663 0.2525 0.1899 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.87960680
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403070.82660454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.34368112
PAW double counting = 62231.99019090 -60610.45240607
entropy T*S EENTRO = -0.02083510
eigenvalues EBANDS = -2405.15715518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.43631689 eV
energy without entropy = -399.41548178 energy(sigma->0) = -399.42937185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11344
total energy-change (2. order) :-0.2051277E+01 (-0.5577825E-01)
number of electron 674.0000011 magnetization 31.8571578
augmentation part 200.3887999 magnetization 20.8914788
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.245977 electrons x Angstroem
Tr[quadrupol] -14415.360363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001770 eV
added-field ion interaction 13.808683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74019E+00 rms(broyden)= 0.74018E+00
rms(prec ) = 0.87302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8542
3.7541 2.2430 1.4922 1.4922 0.7111 0.7111 0.6890 0.6890 0.6246 0.3877
0.3877 0.1256 0.3147 0.2670 0.2399 0.1903 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.45918345
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403068.17635914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.91953384
PAW double counting = 62192.74960780 -60571.14092675
entropy T*S EENTRO = -0.01598728
eigenvalues EBANDS = -2410.08985148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.48759435 eV
energy without entropy = -401.47160708 energy(sigma->0) = -401.48226526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12685
total energy-change (2. order) :-0.3370187E+01 (-0.1573141E+00)
number of electron 674.0000011 magnetization 27.2425757
augmentation part 200.2601750 magnetization 18.2246212
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.206658 electrons x Angstroem
Tr[quadrupol] -14416.259498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001249 eV
added-field ion interaction 10.368239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67712E+00 rms(broyden)= 0.67711E+00
rms(prec ) = 0.76681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9129
4.9479 2.3766 1.5488 1.5488 0.7224 0.7224 0.7185 0.7185 0.6844 0.3858
0.3858 0.1256 0.3617 0.2883 0.2692 0.2395 0.1902 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.01926094
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403084.79518799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.56572426
PAW double counting = 62076.31501852 -60454.06910377
entropy T*S EENTRO = -0.02198464
eigenvalues EBANDS = -2391.67871364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.85778113 eV
energy without entropy = -404.83579649 energy(sigma->0) = -404.85045292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12512
total energy-change (2. order) :-0.3036431E+01 (-0.1150482E+00)
number of electron 674.0000011 magnetization 25.4881372
augmentation part 200.1508533 magnetization 18.2844777
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.091453 electrons x Angstroem
Tr[quadrupol] -14417.877521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction 4.315397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50734E+00 rms(broyden)= 0.50733E+00
rms(prec ) = 0.52458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8994
5.2703 2.3926 1.5800 1.5800 0.7256 0.7256 0.7429 0.7429 0.6265 0.3843
0.3843 0.1256 0.3463 0.2842 0.2842 0.2636 0.2396 0.1903 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.96742332
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403110.53144602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.19987793
PAW double counting = 61941.15631493 -60318.06652648
entropy T*S EENTRO = -0.02713347
eigenvalues EBANDS = -2361.39992729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.89421188 eV
energy without entropy = -407.86707841 energy(sigma->0) = -407.88516739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11005
total energy-change (2. order) :-0.1853395E+01 (-0.1729506E-01)
number of electron 674.0000011 magnetization 24.8596261
augmentation part 200.1076955 magnetization 18.4644587
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.024144 electrons x Angstroem
Tr[quadrupol] -14418.632669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 1.139275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47521E+00 rms(broyden)= 0.47520E+00
rms(prec ) = 0.48176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8590
5.2927 2.3971 1.5853 1.5853 0.7260 0.7260 0.7436 0.7436 0.6207 0.3840
0.3840 0.1256 0.3403 0.2731 0.2731 0.2635 0.2398 0.1903 0.2013 0.0853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.79152927
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403121.69795111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55385425
PAW double counting = 61905.25819503 -60281.98303966
entropy T*S EENTRO = -0.02994076
eigenvalues EBANDS = -2347.44745906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74760684 eV
energy without entropy = -409.71766608 energy(sigma->0) = -409.73762659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.5606544E+00 (-0.3205878E-02)
number of electron 674.0000011 magnetization 24.8239726
augmentation part 200.0971502 magnetization 18.7668687
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.003841 electrons x Angstroem
Tr[quadrupol] -14418.910860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.181231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47597E+00 rms(broyden)= 0.47597E+00
rms(prec ) = 0.48157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
5.1564 2.3247 1.5538 1.5538 0.7789 0.7249 0.7249 0.7515 0.7515 0.5576
0.4836 0.3860 0.3860 0.1256 0.3812 0.3183 0.2663 0.2395 0.1902 0.1995
0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47103898
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403125.83424452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05086176
PAW double counting = 61896.72936638 -60273.42274594
entropy T*S EENTRO = -0.03055261
eigenvalues EBANDS = -2342.07919048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30826123 eV
energy without entropy = -410.27770862 energy(sigma->0) = -410.29807703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11306
total energy-change (2. order) :-0.4554996E-01 (-0.6412025E-03)
number of electron 674.0000011 magnetization 24.4944246
augmentation part 200.0950233 magnetization 18.4577500
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.005118 electrons x Angstroem
Tr[quadrupol] -14418.926615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.241515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47555E+00 rms(broyden)= 0.47555E+00
rms(prec ) = 0.48110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8234
5.1353 2.3163 1.5536 1.5536 0.8531 0.7249 0.7249 0.7510 0.7510 0.5221
0.5221 0.3861 0.3861 0.3862 0.1256 0.3182 0.2663 0.2395 0.1998 0.1903
0.1826 0.0263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.41075523
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403126.03229092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00797737
PAW double counting = 61896.14973525 -60272.84178393
entropy T*S EENTRO = -0.03055730
eigenvalues EBANDS = -2341.82485207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35381119 eV
energy without entropy = -410.32325389 energy(sigma->0) = -410.34362543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10592
total energy-change (2. order) :-0.1037551E+00 (-0.4772087E-03)
number of electron 674.0000011 magnetization 28.9324683
augmentation part 200.0948170 magnetization 23.0802910
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.012323 electrons x Angstroem
Tr[quadrupol] -14419.037580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.581512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48002E+00 rms(broyden)= 0.48001E+00
rms(prec ) = 0.48460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
5.3082 2.9767 2.1841 1.5064 1.5064 0.9151 0.9151 0.7245 0.7245 0.7347
0.6129 0.6129 0.3866 0.3866 0.3533 0.1256 0.3001 0.2718 0.2563 0.2397
0.1902 0.1980 0.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07075415
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403126.93253962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90577983
PAW double counting = 61889.42430462 -60266.07033965
entropy T*S EENTRO = -0.03051239
eigenvalues EBANDS = -2340.63221843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45756629 eV
energy without entropy = -410.42705391 energy(sigma->0) = -410.44739550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17508
total energy-change (2. order) : 0.8547714E+00 (-0.5559472E-01)
number of electron 674.0000011 magnetization 31.9719218
augmentation part 200.0789297 magnetization 23.1785607
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.009272 electrons x Angstroem
Tr[quadrupol] -14418.344300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.437534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44422E+00 rms(broyden)= 0.44420E+00
rms(prec ) = 0.45419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9719
5.1967 4.2770 2.1867 1.5013 1.5013 1.0130 1.0130 0.7222 0.7222 0.6540
0.6540 0.6125 0.3863 0.3863 0.1256 0.3719 0.3719 0.3147 0.2684 0.2684
0.2394 0.1902 0.1979 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08980241
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403135.10950007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.20005254
PAW double counting = 61940.76558461 -60318.00246786
entropy T*S EENTRO = -0.01022811
eigenvalues EBANDS = -2333.34324355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60279485 eV
energy without entropy = -409.59256673 energy(sigma->0) = -409.59938547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16823
total energy-change (2. order) : 0.7803703E+00 (-0.2542922E-01)
number of electron 674.0000011 magnetization 32.9572064
augmentation part 200.0633995 magnetization 23.0426558
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.031807 electrons x Angstroem
Tr[quadrupol] -14417.931993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 1.500904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55853E+00 rms(broyden)= 0.55853E+00
rms(prec ) = 0.58204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9388
5.1640 4.4176 2.1902 1.5007 1.5007 1.0166 1.0166 0.7221 0.7221 0.6559
0.6559 0.6061 0.3863 0.3863 0.3716 0.3716 0.1256 0.3152 0.2687 0.2687
0.2394 0.1902 0.1979 0.1497 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15314549
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403139.40131823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.26438422
PAW double counting = 61970.82369356 -60348.42096463
entropy T*S EENTRO = -0.01100023
eigenvalues EBANDS = -2330.03756993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82242455 eV
energy without entropy = -408.81142433 energy(sigma->0) = -408.81875781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12809
total energy-change (2. order) : 0.4892483E+00 (-0.2653054E-02)
number of electron 674.0000011 magnetization 24.3425203
augmentation part 200.0672302 magnetization 14.1311924
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.050706 electrons x Angstroem
Tr[quadrupol] -14417.660067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 2.392661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58681E+00 rms(broyden)= 0.58681E+00
rms(prec ) = 0.61023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
6.3360 2.1495 1.5626 1.5626 1.5759 1.5759 1.0291 1.0291 0.7226 0.7226
0.6777 0.6777 0.5627 0.5627 0.3866 0.3866 0.1256 0.3560 0.3108 0.2704
0.2704 0.2392 0.1902 0.1980 0.2312 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.04485709
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403137.67495573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.77554163
PAW double counting = 61980.40449735 -60358.09793766
entropy T*S EENTRO = -0.01201216
eigenvalues EBANDS = -2332.58037202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.33317630 eV
energy without entropy = -408.32116414 energy(sigma->0) = -408.32917224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17606
total energy-change (2. order) :-0.2538833E+01 (-0.1680279E+00)
number of electron 674.0000011 magnetization 17.6997557
augmentation part 200.0052787 magnetization 10.7425121
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.176003 electrons x Angstroem
Tr[quadrupol] -14420.723768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000906 eV
added-field ion interaction -7.254877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52877E+00 rms(broyden)= 0.52875E+00
rms(prec ) = 0.57358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
8.1705 2.1715 1.7826 1.7826 1.7187 1.7187 1.1089 1.1089 0.7228 0.7228
0.7099 0.7099 0.5616 0.5616 0.3867 0.3867 0.3677 0.3677 0.1256 0.3042
0.2712 0.2576 0.2396 0.1902 0.1980 0.2034 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.39648789
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403166.67810317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28977619
PAW double counting = 61894.20269017 -60271.16348447
entropy T*S EENTRO = -0.02250366
eigenvalues EBANDS = -2294.70407743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.87200929 eV
energy without entropy = -410.84950562 energy(sigma->0) = -410.86450806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17314
total energy-change (2. order) :-0.1335341E+01 (-0.6426121E-01)
number of electron 674.0000011 magnetization 7.4673801
augmentation part 199.9565798 magnetization 3.6264386
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.413785 electrons x Angstroem
Tr[quadrupol] -14423.776859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005009 eV
added-field ion interaction -13.352539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59017E+00 rms(broyden)= 0.59015E+00
rms(prec ) = 0.65119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
12.7993 2.2103 1.9442 1.9442 1.6980 1.6980 1.1647 1.1647 0.7233 0.7233
0.7156 0.7156 0.6047 0.5229 0.5229 0.3865 0.3865 0.3758 0.1256 0.3079
0.2882 0.2676 0.2554 0.2394 0.1902 0.1980 0.1498 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.29472283
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403193.86413959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97491500
PAW double counting = 61826.60198026 -60203.20632073
entropy T*S EENTRO = -0.02017538
eigenvalues EBANDS = -2261.79553799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20735039 eV
energy without entropy = -412.18717501 energy(sigma->0) = -412.20062527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17578
total energy-change (2. order) :-0.1513000E+01 (-0.6943812E-01)
number of electron 674.0000011 magnetization 7.7689840
augmentation part 199.3273435 magnetization 6.7863972
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.736195 electrons x Angstroem
Tr[quadrupol] -14427.603871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015856 eV
added-field ion interaction -17.166895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81668E+00 rms(broyden)= 0.81470E+00
rms(prec ) = 0.94066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
12.7154 2.1896 1.9097 1.9097 1.7151 1.7151 1.1852 1.1852 0.7233 0.7233
0.7164 0.7164 0.5970 0.5267 0.5267 0.3866 0.3866 0.3748 0.1256 0.0492
0.3069 0.2888 0.2673 0.2554 0.2394 0.1980 0.1902 0.1498 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.46952024
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403215.86065800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40434188
PAW double counting = 61720.80348075 -60096.94838875
entropy T*S EENTRO = 0.01745716
eigenvalues EBANDS = -2236.41330918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72035070 eV
energy without entropy = -413.73780786 energy(sigma->0) = -413.72616976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11721
total energy-change (2. order) :-0.3661704E+00 (-0.1199003E-02)
number of electron 674.0000011 magnetization 7.7880116
augmentation part 199.2630936 magnetization 6.8694071
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.696002 electrons x Angstroem
Tr[quadrupol] -14426.541073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014172 eV
added-field ion interaction -39.072278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87770E+00 rms(broyden)= 0.87756E+00
rms(prec ) = 0.10184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
12.9235 2.1895 1.9316 1.9316 1.7136 1.7136 1.1667 1.1667 0.7233 0.7233
0.7110 0.7110 0.6140 0.5257 0.5257 0.3865 0.3865 0.3739 0.1256 0.1128
0.1128 0.3070 0.2889 0.2671 0.2553 0.2394 0.1980 0.1902 0.1498 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.56582099
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403219.04186150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09802813
PAW double counting = 61724.16049335 -60100.34683604
entropy T*S EENTRO = 0.01718565
eigenvalues EBANDS = -2211.34655686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08652109 eV
energy without entropy = -414.10370674 energy(sigma->0) = -414.09224964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) : 0.1020401E+00 (-0.1942596E-02)
number of electron 674.0000011 magnetization 7.8559687
augmentation part 199.5944311 magnetization 6.0469074
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.643735 electrons x Angstroem
Tr[quadrupol] -14425.873554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012123 eV
added-field ion interaction -45.741330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71970E+00 rms(broyden)= 0.71876E+00
rms(prec ) = 0.82429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
13.1695 2.1870 1.9474 1.9474 1.7002 1.7002 1.1684 1.1684 0.7232 0.7232
0.7123 0.7123 0.6039 0.5177 0.5177 0.3866 0.3866 0.1549 0.3776 0.1256
0.2229 0.2229 0.3075 0.2912 0.2669 0.2543 0.2394 0.1980 0.1902 0.1498
0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.89881773
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403216.52233074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19296708
PAW double counting = 61738.08191184 -60114.27200330
entropy T*S EENTRO = 0.01948498
eigenvalues EBANDS = -2207.19053376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98448097 eV
energy without entropy = -414.00396595 energy(sigma->0) = -413.99097596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13178
total energy-change (2. order) :-0.2642311E+00 (-0.2775183E-02)
number of electron 674.0000011 magnetization 6.3591589
augmentation part 199.9923596 magnetization 5.0921997
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.557562 electrons x Angstroem
Tr[quadrupol] -14425.626792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009095 eV
added-field ion interaction -44.608886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66109E+00 rms(broyden)= 0.65962E+00
rms(prec ) = 0.85021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
14.1572 2.0467 2.0376 2.0376 1.6968 1.6968 1.1307 1.1307 0.7247 0.7247
0.7528 0.7528 0.5984 0.4774 0.4533 0.4533 0.3864 0.3864 0.1523 0.2811
0.2811 0.1256 0.3245 0.2870 0.2733 0.2733 0.2401 0.2513 0.1902 0.1980
0.1498 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.03429036
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403209.49270119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07613046
PAW double counting = 61755.49313341 -60131.70527684
entropy T*S EENTRO = 0.01076251
eigenvalues EBANDS = -2215.47225592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.24871202 eV
energy without entropy = -414.25947453 energy(sigma->0) = -414.25229952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14269
total energy-change (2. order) : 0.8422418E-01 (-0.3060128E-02)
number of electron 674.0000011 magnetization 6.0744844
augmentation part 199.9998699 magnetization 5.1046275
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.570505 electrons x Angstroem
Tr[quadrupol] -14425.800270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009522 eV
added-field ion interaction -49.048707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60312E+00 rms(broyden)= 0.60305E+00
rms(prec ) = 0.79140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
14.1986 2.1206 2.1206 1.9743 1.7110 1.7110 1.0820 1.0820 0.8215 0.8215
0.7252 0.7252 0.5931 0.5525 0.5525 0.5201 0.3868 0.3868 0.1578 0.3693
0.3693 0.1256 0.3112 0.2191 0.2191 0.2766 0.2658 0.2503 0.2393 0.1980
0.1902 0.1498 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.59404215
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403210.50103407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05789245
PAW double counting = 61785.14156655 -60161.61361224
entropy T*S EENTRO = 0.01199858
eigenvalues EBANDS = -2209.66254645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16448784 eV
energy without entropy = -414.17648643 energy(sigma->0) = -414.16848737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12380
total energy-change (2. order) :-0.3213706E-01 (-0.1115648E-02)
number of electron 674.0000011 magnetization 4.5251824
augmentation part 200.0086093 magnetization 3.6191095
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.572390 electrons x Angstroem
Tr[quadrupol] -14425.465096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009585 eV
added-field ion interaction -50.918622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51590E+00 rms(broyden)= 0.51589E+00
rms(prec ) = 0.66464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
16.0628 2.3140 2.3140 1.8502 1.6492 1.6492 1.1679 1.1679 1.0562 1.0562
0.7219 0.7219 0.6492 0.6492 0.6021 0.5147 0.5147 0.3867 0.3867 0.1587
0.3645 0.1256 0.2259 0.2259 0.3078 0.2858 0.2678 0.2536 0.2395 0.1498
0.1902 0.1982 0.1998 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.72406415
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403203.66553542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87862852
PAW double counting = 61811.71415998 -60188.43142851
entropy T*S EENTRO = 0.01030401
eigenvalues EBANDS = -2214.23402283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19662491 eV
energy without entropy = -414.20692892 energy(sigma->0) = -414.20005958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15021
total energy-change (2. order) :-0.3481154E+00 (-0.4416837E-02)
number of electron 674.0000011 magnetization 1.7697248
augmentation part 200.0605255 magnetization 1.1536173
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.592520 electrons x Angstroem
Tr[quadrupol] -14425.258366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010271 eV
added-field ion interaction -49.173649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38885E+00 rms(broyden)= 0.38885E+00
rms(prec ) = 0.47897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
19.4610 2.4827 2.4827 1.5944 1.5944 1.6276 1.4447 1.4447 1.0196 1.0196
0.7222 0.7222 0.6918 0.6918 0.6161 0.5359 0.5359 0.3867 0.3867 0.1588
0.3671 0.1256 0.2262 0.2262 0.3089 0.3025 0.2735 0.2661 0.2471 0.2397
0.1980 0.1902 0.1498 0.1817 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.46835146
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403183.80442014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29685657
PAW double counting = 61843.91786797 -60221.14850278
entropy T*S EENTRO = 0.00664040
eigenvalues EBANDS = -2235.08873893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54474026 eV
energy without entropy = -414.55138066 energy(sigma->0) = -414.54695373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15732
total energy-change (2. order) :-0.5653436E+00 (-0.6340415E-02)
number of electron 674.0000011 magnetization 0.9062797
augmentation part 200.1487841 magnetization 0.8215314
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.632498 electrons x Angstroem
Tr[quadrupol] -14425.098291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011703 eV
added-field ion interaction -50.604255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24853E+00 rms(broyden)= 0.24852E+00
rms(prec ) = 0.28224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
21.5718 2.6156 2.6156 1.5861 1.5861 1.5837 1.4827 1.4827 0.9852 0.9852
0.7226 0.7226 0.7522 0.7522 0.6415 0.5410 0.5410 0.3867 0.3867 0.4456
0.1588 0.3581 0.1256 0.2263 0.2263 0.3024 0.3024 0.2684 0.2568 0.2395
0.2326 0.1902 0.1980 0.1498 0.1807 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.03631240
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403160.62458860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40146322
PAW double counting = 61852.99416982 -60230.80995154
entropy T*S EENTRO = 0.00336223
eigenvalues EBANDS = -2255.91805658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11008385 eV
energy without entropy = -415.11344608 energy(sigma->0) = -415.11120459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13035
total energy-change (2. order) :-0.3962701E+00 (-0.1439764E-02)
number of electron 674.0000011 magnetization 1.1845100
augmentation part 200.1676832 magnetization 1.2528019
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.646627 electrons x Angstroem
Tr[quadrupol] -14425.022487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012232 eV
added-field ion interaction -49.805400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20833E+00 rms(broyden)= 0.20833E+00
rms(prec ) = 0.22611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
21.9085 2.6501 2.6501 1.5892 1.5892 1.5775 1.5238 1.5238 0.9834 0.9834
0.7229 0.7229 0.7869 0.7869 0.6576 0.5483 0.5483 0.3867 0.3867 0.4417
0.1588 0.3582 0.3582 0.1256 0.2271 0.2271 0.3120 0.2743 0.2679 0.2572
0.2392 0.2314 0.1902 0.1980 0.1498 0.1802 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.83463829
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403151.04364096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87031682
PAW double counting = 61856.17337386 -60234.17154127
entropy T*S EENTRO = 0.00329673
eigenvalues EBANDS = -2265.98000265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50635399 eV
energy without entropy = -415.50965072 energy(sigma->0) = -415.50745290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.2835368E+00 (-0.5731450E-03)
number of electron 674.0000011 magnetization 1.6046232
augmentation part 200.1554336 magnetization 1.5993143
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.641815 electrons x Angstroem
Tr[quadrupol] -14424.750167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012051 eV
added-field ion interaction -47.519842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17932E+00 rms(broyden)= 0.17932E+00
rms(prec ) = 0.18815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
22.1150 2.6177 2.6177 1.5877 1.5877 1.6061 1.6061 1.5843 1.0249 1.0249
0.8379 0.8379 0.7230 0.7230 0.6289 0.5920 0.5920 0.4932 0.4932 0.3867
0.3867 0.1588 0.3638 0.1256 0.2268 0.2268 0.3100 0.2892 0.2715 0.2639
0.2499 0.2397 0.1902 0.1980 0.2118 0.1498 0.1802 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.12037813
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403143.57724308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53081490
PAW double counting = 61868.37821470 -60246.51825945
entropy T*S EENTRO = 0.00220482
eigenvalues EBANDS = -2275.53320599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78989077 eV
energy without entropy = -415.79209559 energy(sigma->0) = -415.79062571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.2009732E+00 (-0.6005950E-03)
number of electron 674.0000011 magnetization 1.8509192
augmentation part 200.1418705 magnetization 1.7332060
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.634738 electrons x Angstroem
Tr[quadrupol] -14424.425110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011787 eV
added-field ion interaction -45.102062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16220E+00 rms(broyden)= 0.16220E+00
rms(prec ) = 0.16951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
22.4308 2.4702 2.4702 1.5820 1.5820 1.7482 1.7482 1.6128 1.1155 1.1155
0.9022 0.9022 0.7226 0.7226 0.6534 0.6534 0.5844 0.5284 0.5284 0.3867
0.3867 0.1588 0.3664 0.1256 0.2267 0.2267 0.3191 0.2967 0.2967 0.2680
0.2550 0.2395 0.2321 0.1980 0.1902 0.1498 0.1796 0.1827 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.53842199
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403135.27971684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28349975
PAW double counting = 61877.58011940 -60255.85072248
entropy T*S EENTRO = 0.00162592
eigenvalues EBANDS = -2286.07129686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99086394 eV
energy without entropy = -415.99248985 energy(sigma->0) = -415.99140591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11400
total energy-change (2. order) :-0.1668606E+00 (-0.5920682E-03)
number of electron 674.0000011 magnetization 1.7204852
augmentation part 200.1384040 magnetization 1.5203916
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.619163 electrons x Angstroem
Tr[quadrupol] -14424.016715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011215 eV
added-field ion interaction -42.148046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15078E+00 rms(broyden)= 0.15078E+00
rms(prec ) = 0.16057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
22.5733 2.3876 2.3876 1.5829 1.5829 1.7988 1.7356 1.7356 1.1682 1.1682
0.9114 0.9114 0.7224 0.7224 0.6954 0.6954 0.5786 0.5134 0.5134 0.3867
0.3867 0.1588 0.3941 0.3593 0.2268 0.2268 0.1256 0.3068 0.3068 0.2655
0.2655 0.2575 0.2392 0.2318 0.1902 0.1980 0.1498 0.1806 0.1717 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.49301004
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403123.10164510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03974259
PAW double counting = 61880.76670541 -60259.18278017
entropy T*S EENTRO = 0.00115056
eigenvalues EBANDS = -2300.98111310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15772458 eV
energy without entropy = -416.15887514 energy(sigma->0) = -416.15810810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10525
total energy-change (2. order) :-0.4762636E-01 (-0.2405846E-03)
number of electron 674.0000011 magnetization 1.5860805
augmentation part 200.1439181 magnetization 1.3889487
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.613679 electrons x Angstroem
Tr[quadrupol] -14423.889844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011017 eV
added-field ion interaction -39.943760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13961E+00 rms(broyden)= 0.13961E+00
rms(prec ) = 0.14947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2444
22.5561 2.5673 2.5673 2.1960 1.5905 1.5905 1.5629 1.5629 1.2669 1.2669
0.9456 0.9456 0.7225 0.7225 0.8031 0.8031 0.5914 0.5455 0.5455 0.5256
0.3867 0.3867 0.1588 0.3834 0.3496 0.2268 0.2268 0.1256 0.3072 0.2852
0.2711 0.2632 0.2500 0.2395 0.2276 0.1980 0.1902 0.1498 0.1804 0.1698
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.69749321
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403116.39778097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93340732
PAW double counting = 61875.07277732 -60253.51893301
entropy T*S EENTRO = 0.00110025
eigenvalues EBANDS = -2309.80062025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20535094 eV
energy without entropy = -416.20645119 energy(sigma->0) = -416.20571769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11887
total energy-change (2. order) :-0.1158758E+00 (-0.6215227E-03)
number of electron 674.0000011 magnetization 1.4512062
augmentation part 200.1500246 magnetization 1.2363746
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.580131 electrons x Angstroem
Tr[quadrupol] -14423.326092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009846 eV
added-field ion interaction -36.029223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13132E+00 rms(broyden)= 0.13132E+00
rms(prec ) = 0.13830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
22.5055 2.8108 2.8108 2.2679 1.5956 1.5956 1.6620 1.6620 1.2727 1.2727
1.0183 1.0183 0.7226 0.7226 0.8107 0.8107 0.5851 0.5851 0.5547 0.5440
0.5440 0.3867 0.3867 0.1588 0.3693 0.2268 0.2268 0.1256 0.3372 0.3012
0.2952 0.2676 0.2612 0.2395 0.2473 0.2273 0.1980 0.1902 0.1498 0.1804
0.1699 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.61320196
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403099.38073167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70949878
PAW double counting = 61871.80498128 -60250.31695059
entropy T*S EENTRO = 0.00151778
eigenvalues EBANDS = -2330.55994946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32122672 eV
energy without entropy = -416.32274451 energy(sigma->0) = -416.32173265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12430
total energy-change (2. order) :-0.6594024E-01 (-0.7876369E-03)
number of electron 674.0000011 magnetization 1.0925225
augmentation part 200.1507621 magnetization 0.8701532
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.534790 electrons x Angstroem
Tr[quadrupol] -14422.510859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008367 eV
added-field ion interaction -31.617698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13467E+00 rms(broyden)= 0.13467E+00
rms(prec ) = 0.14060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
22.5877 3.0956 3.0956 1.9271 1.9271 1.5978 1.5978 1.8141 1.3102 1.3102
1.1123 1.1123 0.8566 0.8566 0.7226 0.7226 0.6275 0.6275 0.5928 0.5928
0.5335 0.3867 0.3867 0.1588 0.3832 0.3563 0.2268 0.2268 0.1256 0.3014
0.3014 0.2795 0.2685 0.2582 0.2395 0.2454 0.2273 0.1980 0.1902 0.1498
0.1804 0.1696 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.02620576
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403077.66582105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53465102
PAW double counting = 61876.19265754 -60254.81398432
entropy T*S EENTRO = 0.00264560
eigenvalues EBANDS = -2356.47072670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38716697 eV
energy without entropy = -416.38981256 energy(sigma->0) = -416.38804883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12462
total energy-change (2. order) :-0.5407913E-01 (-0.9183157E-03)
number of electron 674.0000011 magnetization 0.6680500
augmentation part 200.1368299 magnetization 0.5292460
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.478131 electrons x Angstroem
Tr[quadrupol] -14421.691933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006688 eV
added-field ion interaction -25.414815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14324E+00 rms(broyden)= 0.14321E+00
rms(prec ) = 0.14823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
22.7881 3.3838 3.3838 2.3098 2.3098 1.5982 1.5982 1.3657 1.3657 1.3334
1.1228 1.1228 0.9037 0.9037 0.7226 0.7226 0.6917 0.6917 0.5732 0.5732
0.5305 0.5305 0.3867 0.3867 0.1588 0.3791 0.3465 0.2268 0.2268 0.1256
0.3046 0.2908 0.2735 0.2665 0.2550 0.2395 0.2413 0.2272 0.1980 0.1902
0.1498 0.1804 0.1696 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.23076797
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403054.46653395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38898103
PAW double counting = 61886.88881531 -60265.63508992
entropy T*S EENTRO = 0.00108712
eigenvalues EBANDS = -2385.65647886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44124610 eV
energy without entropy = -416.44233322 energy(sigma->0) = -416.44160847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11974
total energy-change (2. order) :-0.4035824E-01 (-0.6920793E-03)
number of electron 674.0000011 magnetization -0.0508861
augmentation part 200.1761775 magnetization -0.1899401
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.433849 electrons x Angstroem
Tr[quadrupol] -14421.109387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005506 eV
added-field ion interaction -21.766589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18114E+00 rms(broyden)= 0.18112E+00
rms(prec ) = 0.18490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
23.2626 3.1085 2.2804 2.2804 1.5525 1.5525 1.7895 1.2869 1.2869 1.1577
1.1577 0.8190 0.8190 0.1571 0.6102 0.6102 0.6151 0.4896 0.4896 0.4230
0.4230 0.2067 0.2067 0.4003 0.3557 0.3214 0.3103 0.1415 0.1479 0.2878
0.1667 0.1690 0.1813 0.1913 0.1981 0.2660 0.2284 0.2373 0.2414 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.88017491
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403038.30891382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30653885
PAW double counting = 61892.57362193 -60271.38176137
entropy T*S EENTRO = 0.00213468
eigenvalues EBANDS = -2405.36060471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48160434 eV
energy without entropy = -416.48373902 energy(sigma->0) = -416.48231590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12582
total energy-change (2. order) :-0.1427481E-01 (-0.8705453E-03)
number of electron 674.0000011 magnetization -0.0982901
augmentation part 200.1950612 magnetization -0.0947927
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.428040 electrons x Angstroem
Tr[quadrupol] -14421.111609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005360 eV
added-field ion interaction -20.198044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20023E+00 rms(broyden)= 0.20023E+00
rms(prec ) = 0.20613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
23.2462 3.0512 2.2856 2.2856 2.0865 1.5361 1.5361 1.3794 1.3794 1.1359
1.1359 0.8148 0.8148 0.1577 0.6921 0.6106 0.6106 0.5027 0.5027 0.5188
0.2075 0.2075 0.3769 0.3769 0.3741 0.3555 0.1363 0.3209 0.1482 0.3068
0.1663 0.1692 0.1807 0.1914 0.1981 0.2867 0.2661 0.2284 0.2372 0.2417
0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.44886727
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403034.92047132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29747805
PAW double counting = 61880.98743277 -60259.68849953
entropy T*S EENTRO = 0.00127074
eigenvalues EBANDS = -2410.42916232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49587915 eV
energy without entropy = -416.49714989 energy(sigma->0) = -416.49630273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11894
total energy-change (2. order) : 0.2782791E-01 (-0.7747012E-03)
number of electron 674.0000011 magnetization -0.0634260
augmentation part 200.1951113 magnetization -0.0685783
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.398143 electrons x Angstroem
Tr[quadrupol] -14420.679041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004637 eV
added-field ion interaction -17.599391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22786E+00 rms(broyden)= 0.22786E+00
rms(prec ) = 0.23272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
23.1987 3.1166 2.3139 2.3139 2.2002 1.5368 1.5368 1.4706 1.4706 1.1220
1.1220 0.8342 0.8342 0.1594 0.7504 0.6565 0.6565 0.5257 0.5257 0.5362
0.2145 0.2145 0.3913 0.3913 0.4026 0.3669 0.3446 0.1375 0.1482 0.3064
0.2926 0.1666 0.1690 0.1812 0.1914 0.1981 0.2745 0.2615 0.2300 0.2375
0.2418 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.04824203
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403025.61013132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31436655
PAW double counting = 61885.32722001 -60264.02101215
entropy T*S EENTRO = 0.00085233
eigenvalues EBANDS = -2422.33479389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46805124 eV
energy without entropy = -416.46890358 energy(sigma->0) = -416.46833536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13179
total energy-change (2. order) : 0.7146703E-01 (-0.1912649E-02)
number of electron 674.0000011 magnetization -0.1413046
augmentation part 200.1927729 magnetization -0.1842695
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.360581 electrons x Angstroem
Tr[quadrupol] -14419.970748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003804 eV
added-field ion interaction -15.939008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27425E+00 rms(broyden)= 0.27425E+00
rms(prec ) = 0.27623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
23.1960 3.2096 2.3231 2.3231 2.1638 1.5298 1.5298 1.5121 1.5121 1.1207
1.1207 0.8399 0.8399 0.7543 0.6785 0.6785 0.1627 0.5492 0.5492 0.5335
0.4141 0.4141 0.4034 0.2157 0.2157 0.3666 0.3475 0.3045 0.3045 0.1475
0.1490 0.1669 0.1669 0.2777 0.2572 0.2572 0.1853 0.1978 0.1904 0.2612
0.2371 0.2371 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.70945909
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403012.55580558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35917860
PAW double counting = 61891.28096527 -60269.97086006
entropy T*S EENTRO = 0.00067439
eigenvalues EBANDS = -2437.02740113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39658422 eV
energy without entropy = -416.39725861 energy(sigma->0) = -416.39680902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12189
total energy-change (2. order) : 0.5816249E-01 (-0.1118796E-02)
number of electron 674.0000011 magnetization -0.1471794
augmentation part 200.1987950 magnetization -0.2043727
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.331781 electrons x Angstroem
Tr[quadrupol] -14419.565532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003220 eV
added-field ion interaction -13.676018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31428E+00 rms(broyden)= 0.31428E+00
rms(prec ) = 0.31627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
23.1930 3.2345 2.2956 2.2956 2.3126 1.5317 1.5317 1.5363 1.5363 0.8147
1.1226 1.1226 0.8373 0.8373 0.8231 0.1665 0.6465 0.6465 0.5642 0.5642
0.5456 0.5456 0.2204 0.2204 0.3650 0.3650 0.3776 0.3530 0.1337 0.3285
0.3083 0.1489 0.2877 0.1665 0.1697 0.1803 0.1915 0.1983 0.2678 0.2564
0.2269 0.2453 0.2368 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.97303216
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403002.62662326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37677858
PAW double counting = 61891.57542661 -60270.26366711
entropy T*S EENTRO = 0.00061233
eigenvalues EBANDS = -2449.18118624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33842173 eV
energy without entropy = -416.33903406 energy(sigma->0) = -416.33862584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10826
total energy-change (2. order) : 0.2197512E-02 (-0.2517636E-04)
number of electron 674.0000011 magnetization -0.1762274
augmentation part 200.1992200 magnetization -0.2334977
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.330738 electrons x Angstroem
Tr[quadrupol] -14419.552755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003200 eV
added-field ion interaction -13.633040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31601E+00 rms(broyden)= 0.31601E+00
rms(prec ) = 0.31803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
16.6236 2.7267 2.1394 1.8871 1.8871 1.3877 1.3877 0.6883 1.3022 0.9718
0.9718 0.1741 0.8232 0.7973 0.6813 0.6813 0.5597 0.5597 0.4842 0.4842
0.1017 0.1017 0.3727 0.3663 0.3191 0.3191 0.3101 0.1490 0.2962 0.1644
0.1690 0.1832 0.1974 0.2185 0.2185 0.2205 0.2384 0.2509 0.2683 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01603084
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403002.28966112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37678555
PAW double counting = 61891.49237687 -60270.18064120
entropy T*S EENTRO = 0.00061174
eigenvalues EBANDS = -2449.55893208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33622422 eV
energy without entropy = -416.33683596 energy(sigma->0) = -416.33642813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) :-0.2718631E-01 (-0.3643080E-04)
number of electron 674.0000011 magnetization -0.1617307
augmentation part 200.2041832 magnetization -0.2044114
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.328621 electrons x Angstroem
Tr[quadrupol] -14419.599383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003159 eV
added-field ion interaction -13.545792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31129E+00 rms(broyden)= 0.31129E+00
rms(prec ) = 0.31397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
17.1810 2.8368 1.7791 2.4934 1.9608 1.9608 1.4716 1.4716 1.3125 0.9948
0.9948 0.1486 0.7864 0.7864 0.7049 0.6726 0.6726 0.5535 0.4999 0.4999
0.3732 0.3732 0.0962 0.3734 0.3538 0.3336 0.1461 0.1724 0.1724 0.1644
0.1686 0.3014 0.1867 0.1989 0.2876 0.2178 0.2683 0.2451 0.2451 0.2491
0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.10331913
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403002.97435313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35635077
PAW double counting = 61890.88614032 -60269.56962883
entropy T*S EENTRO = 0.00064098
eigenvalues EBANDS = -2448.97308495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36341053 eV
energy without entropy = -416.36405151 energy(sigma->0) = -416.36362419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.4486848E-01 (-0.1451620E-03)
number of electron 674.0000011 magnetization -0.0834205
augmentation part 200.2012351 magnetization -0.1313351
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.327301 electrons x Angstroem
Tr[quadrupol] -14419.591026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003134 eV
added-field ion interaction -12.514837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29881E+00 rms(broyden)= 0.29881E+00
rms(prec ) = 0.30294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
17.4550 3.6305 3.4992 2.6127 2.0873 2.0873 1.5310 1.5310 1.1626 1.1626
0.9552 0.9552 0.1517 0.7236 0.7236 0.6131 0.6131 0.5927 0.5012 0.5012
0.4508 0.4508 0.0871 0.3493 0.3493 0.3422 0.3422 0.1468 0.1788 0.1788
0.1643 0.1694 0.1865 0.1983 0.2124 0.2807 0.2807 0.2680 0.2508 0.2508
0.2369 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.13429985
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403002.43986412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32244271
PAW double counting = 61890.54194676 -60269.22696779
entropy T*S EENTRO = 0.00065431
eigenvalues EBANDS = -2450.54799592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40827900 eV
energy without entropy = -416.40893331 energy(sigma->0) = -416.40849711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14292
total energy-change (2. order) :-0.1325916E+00 (-0.1680887E-02)
number of electron 674.0000011 magnetization 0.1209426
augmentation part 200.1922522 magnetization 0.0746658
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.338169 electrons x Angstroem
Tr[quadrupol] -14419.782785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003346 eV
added-field ion interaction -9.903494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24757E+00 rms(broyden)= 0.24757E+00
rms(prec ) = 0.25281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
17.5800 4.9133 4.2846 2.6257 2.0937 2.0937 1.6076 1.6076 1.2190 1.2190
0.9363 0.9363 0.1457 0.6833 0.6833 0.6366 0.6366 0.5075 0.5075 0.5970
0.5609 0.0932 0.4212 0.4212 0.1231 0.3652 0.3652 0.3482 0.3301 0.1546
0.1667 0.1667 0.1736 0.1942 0.1992 0.2915 0.2915 0.2768 0.2220 0.2644
0.2373 0.2373 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.74543116
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403005.49432229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24265803
PAW double counting = 61892.11626014 -60270.80298010
entropy T*S EENTRO = 0.00062985
eigenvalues EBANDS = -2450.15575260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54087060 eV
energy without entropy = -416.54150046 energy(sigma->0) = -416.54108055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15460
total energy-change (2. order) :-0.1460144E+00 (-0.2932234E-02)
number of electron 674.0000011 magnetization 0.3313754
augmentation part 200.1807886 magnetization 0.2750587
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.360260 electrons x Angstroem
Tr[quadrupol] -14420.042938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003797 eV
added-field ion interaction -9.475552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17642E+00 rms(broyden)= 0.17642E+00
rms(prec ) = 0.18163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
17.5655 5.5697 5.0324 2.6297 2.0396 2.0396 1.6746 1.6746 1.1715 1.1715
0.9380 0.9380 0.8270 0.7641 0.7641 0.1472 0.6448 0.6117 0.6117 0.5259
0.5259 0.4508 0.4508 0.1009 0.1102 0.3683 0.3683 0.3485 0.3485 0.1534
0.1664 0.1677 0.1740 0.1933 0.1992 0.2901 0.2901 0.2225 0.2776 0.2748
0.2685 0.2390 0.2390 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.17292209
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403012.42352528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16010164
PAW double counting = 61894.41652192 -60273.10882633
entropy T*S EENTRO = 0.00071821
eigenvalues EBANDS = -2443.71200250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68688505 eV
energy without entropy = -416.68760326 energy(sigma->0) = -416.68712445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14519
total energy-change (2. order) :-0.8983451E-01 (-0.1481473E-02)
number of electron 674.0000011 magnetization 0.4146798
augmentation part 200.1728233 magnetization 0.3262128
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.372974 electrons x Angstroem
Tr[quadrupol] -14420.188672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004070 eV
added-field ion interaction -7.584343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12546E+00 rms(broyden)= 0.12546E+00
rms(prec ) = 0.13021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9892
8.0269 5.2231 4.0055 2.5586 1.5616 1.5616 1.8113 1.3267 1.1183 1.1183
0.9605 0.9605 0.1578 0.6930 0.6409 0.6409 0.5717 0.5717 0.5431 0.5431
0.4853 0.0819 0.3735 0.3305 0.3305 0.3271 0.1482 0.1860 0.1860 0.1636
0.1680 0.1850 0.2032 0.2905 0.2641 0.2641 0.2661 0.2464 0.2356 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.06385869
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403015.24296456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10090343
PAW double counting = 61894.16056544 -60272.86081852
entropy T*S EENTRO = 0.00072057
eigenvalues EBANDS = -2442.80618979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77671956 eV
energy without entropy = -416.77744013 energy(sigma->0) = -416.77695975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13704
total energy-change (2. order) :-0.4722694E-01 (-0.6928707E-03)
number of electron 674.0000011 magnetization 0.1298731
augmentation part 200.1730302 magnetization 0.0273569
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.386331 electrons x Angstroem
Tr[quadrupol] -14420.290243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004366 eV
added-field ion interaction -6.703295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87504E-01 rms(broyden)= 0.87504E-01
rms(prec ) = 0.90271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0173
9.6421 5.2249 3.9914 2.5502 1.5111 1.5111 1.8266 1.4307 1.0740 1.0740
0.9976 0.9976 0.1592 0.7108 0.7108 0.6273 0.6273 0.5707 0.5707 0.5850
0.4754 0.0812 0.3855 0.3391 0.3391 0.3451 0.3151 0.1891 0.1891 0.1488
0.1680 0.1641 0.1829 0.2019 0.2910 0.2687 0.2583 0.2583 0.2465 0.2345
0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.94460929
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403016.57218708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06200380
PAW double counting = 61891.35296080 -60270.06106340
entropy T*S EENTRO = 0.00059559
eigenvalues EBANDS = -2442.35807070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82394650 eV
energy without entropy = -416.82454209 energy(sigma->0) = -416.82414503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13493
total energy-change (2. order) :-0.2995748E-01 (-0.1846047E-03)
number of electron 674.0000011 magnetization -0.1112906
augmentation part 200.1797819 magnetization -0.1554185
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.396782 electrons x Angstroem
Tr[quadrupol] -14419.359632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004606 eV
added-field ion interaction -23.458422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69100E-01 rms(broyden)= 0.69100E-01
rms(prec ) = 0.70129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
11.8346 5.2617 4.2728 2.3458 2.1856 1.5424 1.5424 1.8238 1.0556 1.0556
1.0207 1.0207 0.7970 0.7970 0.1577 0.6400 0.6400 0.5721 0.5721 0.5789
0.4793 0.4793 0.0808 0.3703 0.3391 0.3391 0.3144 0.1489 0.1955 0.1955
0.1642 0.1681 0.1863 0.1863 0.2922 0.2738 0.2387 0.2387 0.2482 0.2482
0.2601 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.18924319
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403013.92300626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01250213
PAW double counting = 61888.99297480 -60267.69819285
entropy T*S EENTRO = 0.00043914
eigenvalues EBANDS = -2428.23506933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85390398 eV
energy without entropy = -416.85434312 energy(sigma->0) = -416.85405036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14203
total energy-change (2. order) :-0.5663803E-01 (-0.3464615E-03)
number of electron 674.0000011 magnetization -0.1827500
augmentation part 200.1879008 magnetization -0.1786291
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.400394 electrons x Angstroem
Tr[quadrupol] -14418.700284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004690 eV
added-field ion interaction -32.034320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48140E-01 rms(broyden)= 0.48139E-01
rms(prec ) = 0.49069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
12.3487 5.2313 4.5258 2.4177 2.4177 1.6170 1.6170 1.7596 1.2351 1.0309
1.0309 0.9350 0.9350 0.1579 0.6629 0.6629 0.7142 0.7142 0.5541 0.5541
0.5669 0.5003 0.0812 0.3779 0.3443 0.3443 0.3402 0.1944 0.1944 0.1485
0.1675 0.1644 0.1817 0.1817 0.3055 0.2914 0.2135 0.2731 0.2525 0.2525
0.2496 0.2369 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.61326043
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403008.54771973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93898093
PAW double counting = 61887.59737624 -60266.30172514
entropy T*S EENTRO = 0.00052767
eigenvalues EBANDS = -2425.01844762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91054201 eV
energy without entropy = -416.91106968 energy(sigma->0) = -416.91071790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12906
total energy-change (2. order) :-0.5961403E-01 (-0.1229967E-03)
number of electron 674.0000011 magnetization -0.0477137
augmentation part 200.1910523 magnetization -0.0218866
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.395880 electrons x Angstroem
Tr[quadrupol] -14418.380410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004585 eV
added-field ion interaction -34.035501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41682E-01 rms(broyden)= 0.41682E-01
rms(prec ) = 0.42511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
12.4869 5.3064 4.9130 2.5283 2.5283 1.5042 1.5042 1.6573 1.6573 1.0598
1.0598 0.9776 0.9776 0.1579 0.7570 0.7570 0.6819 0.6819 0.5609 0.5609
0.5845 0.4805 0.4805 0.0823 0.3771 0.3421 0.3421 0.3377 0.1457 0.1956
0.1956 0.1633 0.1680 0.1779 0.1779 0.3091 0.2914 0.2711 0.2200 0.2514
0.2514 0.2481 0.2383 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.61218497
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403004.33836464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87452229
PAW double counting = 61888.68127672 -60267.38243791
entropy T*S EENTRO = 0.00055039
eigenvalues EBANDS = -2427.22509305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97015604 eV
energy without entropy = -416.97070643 energy(sigma->0) = -416.97033951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12170
total energy-change (2. order) :-0.3838048E-01 (-0.1159523E-03)
number of electron 674.0000011 magnetization 0.0872787
augmentation part 200.1886112 magnetization 0.0876990
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.392815 electrons x Angstroem
Tr[quadrupol] -14418.277674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004514 eV
added-field ion interaction -33.771935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29405E-01 rms(broyden)= 0.29405E-01
rms(prec ) = 0.30407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
11.1442 4.7697 4.9136 2.7210 1.8822 1.8822 1.3835 1.3835 1.1054 1.1054
1.0433 0.1694 0.8197 0.8197 0.6760 0.6760 0.7012 0.7012 0.5505 0.0650
0.4384 0.4384 0.4178 0.3720 0.1405 0.3310 0.3310 0.2006 0.2006 0.1635
0.1689 0.1820 0.1820 0.2922 0.2848 0.2313 0.2571 0.2571 0.2399 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.87582192
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403003.28938049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84692535
PAW double counting = 61889.42593631 -60268.12749575
entropy T*S EENTRO = 0.00053163
eigenvalues EBANDS = -2428.54808068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00853652 eV
energy without entropy = -417.00906816 energy(sigma->0) = -417.00871373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11721
total energy-change (2. order) :-0.1816383E-01 (-0.1222642E-03)
number of electron 674.0000011 magnetization 0.0617774
augmentation part 200.1854163 magnetization 0.0373602
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.395674 electrons x Angstroem
Tr[quadrupol] -14418.255844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004580 eV
added-field ion interaction -34.017798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17261E-01 rms(broyden)= 0.17261E-01
rms(prec ) = 0.19072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
11.9625 4.7634 4.9962 2.8058 1.3889 1.3889 1.8580 1.7838 1.2970 1.2970
0.9932 0.8916 0.8916 0.1687 0.6963 0.6963 0.6825 0.6825 0.6118 0.5023
0.0657 0.4236 0.4236 0.4064 0.3692 0.1407 0.3299 0.3192 0.2007 0.2007
0.1637 0.1690 0.1820 0.1820 0.2869 0.2777 0.2306 0.2597 0.2550 0.2399
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.62989260
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403004.06655983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83881459
PAW double counting = 61889.96612724 -60268.66507936
entropy T*S EENTRO = 0.00046893
eigenvalues EBANDS = -2427.53756971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02670035 eV
energy without entropy = -417.02716928 energy(sigma->0) = -417.02685666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.1001175E-01 (-0.3495171E-04)
number of electron 674.0000011 magnetization 0.0756140
augmentation part 200.1869308 magnetization 0.0555373
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.396627 electrons x Angstroem
Tr[quadrupol] -14418.234082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004602 eV
added-field ion interaction -34.099691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12530E-01 rms(broyden)= 0.12530E-01
rms(prec ) = 0.14734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
12.2298 4.7339 5.0416 3.0357 1.8898 1.8898 1.4175 1.4175 1.3189 1.3189
0.9408 0.9408 0.9130 0.1681 0.6848 0.6848 0.7280 0.7280 0.6800 0.5734
0.0647 0.4556 0.4277 0.4277 0.3711 0.3583 0.1407 0.3293 0.3293 0.2006
0.2006 0.1637 0.1689 0.1820 0.1820 0.2861 0.2750 0.2307 0.2596 0.2548
0.2400 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.54797782
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403003.54185738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82663206
PAW double counting = 61888.78179054 -60267.47448032
entropy T*S EENTRO = 0.00049222
eigenvalues EBANDS = -2427.98447224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03671211 eV
energy without entropy = -417.03720433 energy(sigma->0) = -417.03687618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10047
total energy-change (2. order) :-0.6132919E-02 (-0.2059099E-04)
number of electron 674.0000011 magnetization 0.0913767
augmentation part 200.1874805 magnetization 0.0694439
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.396845 electrons x Angstroem
Tr[quadrupol] -14418.277888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004607 eV
added-field ion interaction -32.934436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10888E-01 rms(broyden)= 0.10888E-01
rms(prec ) = 0.13127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
12.3173 4.7047 5.0394 3.5294 2.0023 2.0023 1.4353 1.4353 1.1452 1.1452
1.1366 1.1366 0.9544 0.9544 0.1678 0.6609 0.6609 0.7101 0.7101 0.5914
0.0644 0.4898 0.4248 0.4248 0.4156 0.1402 0.3729 0.2010 0.2010 0.1638
0.1689 0.1820 0.1820 0.3302 0.3218 0.3218 0.2846 0.2748 0.2306 0.2603
0.2394 0.2511 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.71322810
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403003.22785376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82160448
PAW double counting = 61888.52472296 -60267.21406190
entropy T*S EENTRO = 0.00049510
eigenvalues EBANDS = -2429.46818519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04284502 eV
energy without entropy = -417.04334012 energy(sigma->0) = -417.04301006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9415
total energy-change (2. order) :-0.3101718E-02 (-0.1376559E-04)
number of electron 674.0000011 magnetization 0.0656360
augmentation part 200.1877985 magnetization 0.0426098
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.396898 electrons x Angstroem
Tr[quadrupol] -14418.269044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004608 eV
added-field ion interaction -32.938856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11052E-01 rms(broyden)= 0.11052E-01
rms(prec ) = 0.13127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
12.5599 4.7176 5.0750 4.0083 2.0773 2.0773 1.4256 1.4256 1.4326 1.2221
1.2221 1.0085 0.9371 0.9371 0.1671 0.6710 0.6710 0.7168 0.7168 0.5870
0.5690 0.0646 0.4901 0.4314 0.4314 0.3755 0.1403 0.2014 0.2014 0.1638
0.1688 0.1819 0.1819 0.3468 0.3342 0.3294 0.3131 0.2835 0.2736 0.2324
0.2603 0.2395 0.2515 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.70880681
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403003.00336753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81961554
PAW double counting = 61888.69902083 -60267.38679433
entropy T*S EENTRO = 0.00050338
eigenvalues EBANDS = -2429.69093664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04594674 eV
energy without entropy = -417.04645012 energy(sigma->0) = -417.04611454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8102
total energy-change (2. order) :-0.1251167E-02 (-0.4105733E-05)
number of electron 674.0000011 magnetization 0.0370811
augmentation part 200.1890227 magnetization 0.0200636
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.395752 electrons x Angstroem
Tr[quadrupol] -14418.560686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004582 eV
added-field ion interaction -26.939864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10208E-01 rms(broyden)= 0.10207E-01
rms(prec ) = 0.12052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
8.4683 4.9826 4.3437 2.0965 2.0965 1.9539 1.7224 1.3734 1.3734 0.9224
0.9224 0.1812 0.7133 0.7133 0.7993 0.6784 0.6784 0.6469 0.5934 0.4993
0.0626 0.3985 0.3888 0.3621 0.2068 0.2068 0.1683 0.1639 0.1859 0.1859
0.3351 0.3128 0.2289 0.2363 0.2432 0.2432 0.2610 0.2711 0.2941 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.70782486
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403002.42204398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81707719
PAW double counting = 61888.57212125 -60267.25825772
entropy T*S EENTRO = 0.00051046
eigenvalues EBANDS = -2436.27163515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04719791 eV
energy without entropy = -417.04770837 energy(sigma->0) = -417.04736806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8400
total energy-change (2. order) :-0.4233026E-03 (-0.6557781E-05)
number of electron 674.0000011 magnetization 0.0396068
augmentation part 200.1901883 magnetization 0.0287700
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.393463 electrons x Angstroem
Tr[quadrupol] -14418.708734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004529 eV
added-field ion interaction -23.262215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90335E-02 rms(broyden)= 0.90333E-02
rms(prec ) = 0.10670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0173
8.4915 5.0597 4.3673 2.3230 2.0703 2.0703 1.6233 1.4110 1.4110 0.1810
0.9164 0.9164 0.7303 0.7303 0.7906 0.7297 0.7297 0.5856 0.5856 0.4910
0.4910 0.0621 0.4033 0.3711 0.3472 0.2232 0.2232 0.1639 0.1694 0.1925
0.1925 0.1894 0.3276 0.3090 0.2986 0.2843 0.2330 0.2571 0.2571 0.2570
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.38552656
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403001.31157081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81602669
PAW double counting = 61888.67181990 -60267.35706532
entropy T*S EENTRO = 0.00053585
eigenvalues EBANDS = -2441.06009928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04762121 eV
energy without entropy = -417.04815707 energy(sigma->0) = -417.04779983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7169
total energy-change (2. order) :-0.8517154E-04 (-0.2126312E-05)
number of electron 674.0000011 magnetization 0.0472636
augmentation part 200.1907113 magnetization 0.0365423
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.392295 electrons x Angstroem
Tr[quadrupol] -14418.696178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004502 eV
added-field ion interaction -23.193182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90639E-02 rms(broyden)= 0.90638E-02
rms(prec ) = 0.10586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0213
8.5185 5.2893 4.3465 2.3003 2.1832 2.1832 1.7300 1.5368 1.3581 0.1773
0.9001 0.9001 0.8301 0.8301 0.6749 0.6749 0.6815 0.6815 0.6822 0.5920
0.5157 0.0538 0.4019 0.3955 0.2115 0.2115 0.3563 0.3403 0.1640 0.1684
0.1773 0.1959 0.3110 0.2244 0.2244 0.3023 0.2933 0.2807 0.2343 0.2577
0.2577 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.45458676
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403000.88761669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81639516
PAW double counting = 61888.62972984 -60267.31403478
entropy T*S EENTRO = 0.00054208
eigenvalues EBANDS = -2441.55451395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04770638 eV
energy without entropy = -417.04824846 energy(sigma->0) = -417.04788708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6896
total energy-change (2. order) : 0.1355406E-03 (-0.1982429E-05)
number of electron 674.0000011 magnetization 0.0458688
augmentation part 200.1911436 magnetization 0.0341996
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.390523 electrons x Angstroem
Tr[quadrupol] -14418.673882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004462 eV
added-field ion interaction -23.088418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90243E-02 rms(broyden)= 0.90242E-02
rms(prec ) = 0.10411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
8.9057 5.2417 4.3746 2.4144 2.4144 1.9872 1.9872 1.5854 1.2992 0.9045
0.9045 0.9058 0.9058 0.7287 0.7287 0.1703 0.7043 0.7043 0.6253 0.6253
0.0452 0.4944 0.4944 0.3999 0.2409 0.2409 0.3740 0.1640 0.1719 0.1719
0.1761 0.1879 0.3448 0.3337 0.3113 0.2976 0.2827 0.2827 0.2352 0.2352
0.2508 0.2508 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.55939119
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -403000.28075509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81736270
PAW double counting = 61888.73410011 -60267.41768554
entropy T*S EENTRO = 0.00055280
eigenvalues EBANDS = -2442.26774220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04757084 eV
energy without entropy = -417.04812364 energy(sigma->0) = -417.04775511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6272
total energy-change (2. order) : 0.1081816E-03 (-0.1028842E-05)
number of electron 674.0000011 magnetization 0.0416156
augmentation part 200.1917050 magnetization 0.0305089
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.388856 electrons x Angstroem
Tr[quadrupol] -14418.654386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004424 eV
added-field ion interaction -22.989856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86831E-02 rms(broyden)= 0.86830E-02
rms(prec ) = 0.99776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0402
9.3157 5.1850 4.3885 2.5716 2.5716 2.0023 2.0023 1.5869 1.3269 0.9032
0.9032 0.9367 0.9367 0.7624 0.7624 0.1653 0.8202 0.6697 0.6697 0.6269
0.0422 0.5484 0.4933 0.2505 0.2505 0.4121 0.3879 0.1640 0.1697 0.1779
0.1779 0.1879 0.3460 0.3460 0.3133 0.3133 0.3012 0.2305 0.2342 0.2563
0.2563 0.2468 0.2780 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.65799128
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402999.69618366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81784266
PAW double counting = 61888.79829140 -60267.48155406
entropy T*S EENTRO = 0.00055842
eigenvalues EBANDS = -2442.95161391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04746266 eV
energy without entropy = -417.04802109 energy(sigma->0) = -417.04764880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5724
total energy-change (2. order) : 0.7270340E-04 (-0.5388943E-06)
number of electron 674.0000011 magnetization 0.0172017
augmentation part 200.1921277 magnetization 0.0068845
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.387657 electrons x Angstroem
Tr[quadrupol] -14418.639806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004396 eV
added-field ion interaction -22.918971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82498E-02 rms(broyden)= 0.82498E-02
rms(prec ) = 0.94828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9277
7.8864 3.7995 2.5003 2.0302 1.9124 1.9124 1.5337 1.3518 0.9741 0.9741
0.1713 1.0486 0.9636 0.9182 0.7595 0.7595 0.6272 0.6272 0.5475 0.0801
0.4852 0.3040 0.3040 0.3993 0.3993 0.3764 0.1639 0.1709 0.1709 0.1924
0.3464 0.3299 0.3077 0.2320 0.2344 0.2489 0.2489 0.2683 0.2683 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.72890307
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402999.25747075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81788199
PAW double counting = 61888.80598253 -60267.48925032
entropy T*S EENTRO = 0.00056009
eigenvalues EBANDS = -2443.46120177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04738996 eV
energy without entropy = -417.04795004 energy(sigma->0) = -417.04757665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7155
total energy-change (2. order) : 0.1048939E-02 (-0.2403980E-05)
number of electron 674.0000011 magnetization 0.0150765
augmentation part 200.1933379 magnetization 0.0095551
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.384284 electrons x Angstroem
Tr[quadrupol] -14418.642580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004320 eV
added-field ion interaction -21.572991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73699E-02 rms(broyden)= 0.73698E-02
rms(prec ) = 0.84572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
8.0182 3.8450 2.4773 2.0498 1.9286 1.9286 1.5538 1.3486 1.0256 1.0256
1.0385 0.9950 0.1740 0.9185 0.7859 0.7859 0.6742 0.6119 0.6119 0.0744
0.5182 0.4601 0.2972 0.2972 0.3941 0.3941 0.1639 0.1708 0.1708 0.1911
0.3548 0.3320 0.3248 0.2298 0.2350 0.2489 0.2489 0.2886 0.2671 0.2708
0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.07495965
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402997.77821872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81777754
PAW double counting = 61888.96784629 -60267.65316318
entropy T*S EENTRO = 0.00055342
eigenvalues EBANDS = -2446.28330122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04634102 eV
energy without entropy = -417.04689444 energy(sigma->0) = -417.04652549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6970
total energy-change (2. order) :-0.3514315E-03 (-0.2494915E-05)
number of electron 674.0000011 magnetization 0.0074668
augmentation part 200.1941178 magnetization 0.0023609
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.380926 electrons x Angstroem
Tr[quadrupol] -14418.612458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004245 eV
added-field ion interaction -21.384485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61851E-02 rms(broyden)= 0.61849E-02
rms(prec ) = 0.71433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
8.1511 3.8297 3.0751 2.1080 1.9098 1.9098 1.6729 1.4735 1.0473 1.0473
1.1852 1.1114 0.1842 0.9486 0.8162 0.8162 0.7862 0.6170 0.6170 0.5521
0.0739 0.4730 0.3936 0.3936 0.2939 0.2939 0.1638 0.1709 0.1709 0.1893
0.3561 0.3457 0.3260 0.2168 0.2320 0.2373 0.2482 0.2482 0.2927 0.2687
0.2710 0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.26354118
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402996.85532000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81828176
PAW double counting = 61889.21519952 -60267.90099823
entropy T*S EENTRO = 0.00056584
eigenvalues EBANDS = -2447.39516770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04669245 eV
energy without entropy = -417.04725829 energy(sigma->0) = -417.04688106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7539
total energy-change (2. order) :-0.7715018E-04 (-0.4008534E-05)
number of electron 674.0000011 magnetization -0.0005610
augmentation part 200.1952853 magnetization -0.0037382
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.376154 electrons x Angstroem
Tr[quadrupol] -14418.559647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004139 eV
added-field ion interaction -21.116569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51479E-02 rms(broyden)= 0.51475E-02
rms(prec ) = 0.58795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9735
8.2170 3.9211 3.9020 2.2548 2.0170 2.0170 1.9022 1.5835 1.3269 0.9775
0.9775 1.0558 0.1790 0.9454 0.8990 0.7722 0.7722 0.6632 0.6632 0.5696
0.0737 0.4824 0.2917 0.2917 0.3952 0.3952 0.3739 0.3516 0.1631 0.1702
0.1702 0.1863 0.3253 0.2067 0.3102 0.2291 0.2346 0.2467 0.2467 0.2637
0.2720 0.2844 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.53156272
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402995.33588802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81906427
PAW double counting = 61889.54744955 -60268.23371912
entropy T*S EENTRO = 0.00057151
eigenvalues EBANDS = -2449.18301570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04676960 eV
energy without entropy = -417.04734111 energy(sigma->0) = -417.04696010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7283
total energy-change (2. order) :-0.1804895E-03 (-0.3956121E-05)
number of electron 674.0000011 magnetization -0.0079677
augmentation part 200.1964152 magnetization -0.0095127
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.371335 electrons x Angstroem
Tr[quadrupol] -14418.507716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004034 eV
added-field ion interaction -20.846040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37331E-02 rms(broyden)= 0.37325E-02
rms(prec ) = 0.43091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
8.5552 4.1903 4.7393 2.5964 2.2692 1.8592 1.8592 1.7270 1.2920 0.9354
0.9354 1.0806 0.9925 0.1761 0.9222 0.7746 0.7746 0.6863 0.6863 0.6365
0.5710 0.4966 0.0678 0.2957 0.2957 0.3960 0.3850 0.3586 0.3586 0.1639
0.1711 0.1711 0.1721 0.1879 0.3298 0.3088 0.2358 0.2336 0.2461 0.2461
0.2664 0.2694 0.2847 0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.80219733
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402993.86421022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81976908
PAW double counting = 61889.88814215 -60268.57493471
entropy T*S EENTRO = 0.00058215
eigenvalues EBANDS = -2450.92570106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04695009 eV
energy without entropy = -417.04753225 energy(sigma->0) = -417.04714414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7808
total energy-change (2. order) :-0.3348327E-03 (-0.6282427E-05)
number of electron 674.0000011 magnetization -0.0139724
augmentation part 200.1976781 magnetization -0.0142859
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.365521 electrons x Angstroem
Tr[quadrupol] -14418.449677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003909 eV
added-field ion interaction -20.519671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23055E-02 rms(broyden)= 0.23045E-02
rms(prec ) = 0.27120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
8.0348 2.5661 2.0955 2.0955 1.8292 1.5190 1.5190 1.1200 1.1200 1.0910
1.0041 0.9571 0.8762 0.7040 0.7040 0.7184 0.6474 0.6381 0.5606 0.0867
0.4526 0.4233 0.3896 0.1646 0.1705 0.1764 0.1886 0.2131 0.2251 0.3548
0.3020 0.3020 0.3244 0.3152 0.2459 0.2521 0.2605 0.2893 0.2767 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.12869126
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402992.23249039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82050654
PAW double counting = 61890.30344952 -60268.99128171
entropy T*S EENTRO = 0.00058928
eigenvalues EBANDS = -2452.88395463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04728492 eV
energy without entropy = -417.04787421 energy(sigma->0) = -417.04748135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9116
total energy-change (2. order) :-0.1921683E-03 (-0.1232604E-04)
number of electron 674.0000011 magnetization -0.0094615
augmentation part 200.2001085 magnetization -0.0076970
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.355685 electrons x Angstroem
Tr[quadrupol] -14418.123753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003701 eV
added-field ion interaction -24.212418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53087E-03 rms(broyden)= 0.52174E-03
rms(prec ) = 0.59003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
8.4106 2.7792 2.5592 1.9349 1.7416 1.7416 1.3892 1.3892 1.1683 1.1683
0.9963 0.9619 0.8832 0.8016 0.6776 0.6776 0.6624 0.6351 0.5815 0.0800
0.5149 0.4252 0.3918 0.1648 0.1695 0.1763 0.1881 0.3477 0.3477 0.3613
0.2170 0.2170 0.3212 0.2477 0.2503 0.2581 0.2972 0.2764 0.2802 0.2837
0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.43615224
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402989.17346903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82205113
PAW double counting = 61890.92884200 -60269.61771552
entropy T*S EENTRO = 0.00060733
eigenvalues EBANDS = -2452.25115043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04747709 eV
energy without entropy = -417.04808442 energy(sigma->0) = -417.04767953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6428
total energy-change (2. order) :-0.7083295E-04 (-0.5051203E-06)
number of electron 674.0000011 magnetization -0.0049561
augmentation part 200.2000418 magnetization -0.0039170
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.355471 electrons x Angstroem
Tr[quadrupol] -14418.872066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003697 eV
added-field ion interaction -9.349614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64906E-03 rms(broyden)= 0.64794E-03
rms(prec ) = 0.79787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
8.8362 3.2668 2.6769 1.9248 1.7544 1.7544 1.4117 1.4117 1.1802 1.1802
1.0119 0.9587 0.9005 0.8103 0.7131 0.7131 0.6586 0.6085 0.6085 0.0455
0.5169 0.4465 0.4173 0.3867 0.3629 0.3488 0.1649 0.1695 0.1749 0.1880
0.2107 0.2107 0.3270 0.3138 0.2856 0.2856 0.2452 0.2496 0.2582 0.2736
0.2831 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.29896012
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402989.10580066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82188923
PAW double counting = 61890.99966302 -60269.68922473
entropy T*S EENTRO = 0.00060240
eigenvalues EBANDS = -2467.18084249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04754792 eV
energy without entropy = -417.04815032 energy(sigma->0) = -417.04774872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5177
total energy-change (2. order) :-0.7817159E-04 (-0.2867126E-06)
number of electron 674.0000011 magnetization -0.0030893
augmentation part 200.2001214 magnetization -0.0027325
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.354511 electrons x Angstroem
Tr[quadrupol] -14419.185400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003677 eV
added-field ion interaction -2.978017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30074E-03 rms(broyden)= 0.29876E-03
rms(prec ) = 0.32981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9351
8.9256 3.5095 2.7734 1.9184 1.7934 1.7934 1.3635 1.3635 1.3535 1.3535
1.0168 0.9471 0.9304 0.7735 0.7735 0.7374 0.6599 0.6599 0.6530 0.0537
0.5925 0.5215 0.4326 0.3915 0.1651 0.1698 0.1753 0.1881 0.2051 0.2051
0.3537 0.3537 0.3257 0.3106 0.3106 0.2840 0.2840 0.2852 0.2852 0.2466
0.2491 0.2625 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67057731
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402988.93630588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82197303
PAW double counting = 61891.05088308 -60269.74063389
entropy T*S EENTRO = 0.00060412
eigenvalues EBANDS = -2473.72192907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04762610 eV
energy without entropy = -417.04823022 energy(sigma->0) = -417.04782747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3867
total energy-change (2. order) :-0.6921816E-04 (-0.8927509E-07)
number of electron 674.0000011 magnetization -0.0013413
augmentation part 200.2001672 magnetization -0.0011781
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.353952 electrons x Angstroem
Tr[quadrupol] -14419.287412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003665 eV
added-field ion interaction -0.861210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35752E-03 rms(broyden)= 0.35593E-03
rms(prec ) = 0.51395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9613
9.0219 4.4592 2.8095 1.9376 1.9376 1.7485 1.4539 1.4539 1.3432 1.3432
1.0140 0.9554 0.9336 0.7986 0.7986 0.7433 0.7433 0.7417 0.0584 0.6383
0.5719 0.5460 0.5314 0.4251 0.3917 0.1652 0.1697 0.1735 0.1874 0.2000
0.2000 0.3614 0.3333 0.3253 0.3253 0.3219 0.2881 0.2799 0.2799 0.2824
0.2443 0.2490 0.2577 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78739620
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402988.85804868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82198767
PAW double counting = 61891.04745154 -60269.73711980
entropy T*S EENTRO = 0.00060604
eigenvalues EBANDS = -2475.91717348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04769531 eV
energy without entropy = -417.04830135 energy(sigma->0) = -417.04789733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3993
total energy-change (2. order) :-0.3737492E-04 (-0.9061365E-07)
number of electron 674.0000011 magnetization -0.0008046
augmentation part 200.2001946 magnetization -0.0008908
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.353409 electrons x Angstroem
Tr[quadrupol] -14419.281923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003654 eV
added-field ion interaction -0.859887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36326E-03 rms(broyden)= 0.36174E-03
rms(prec ) = 0.53329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0046
8.6183 5.2674 2.7216 1.8739 1.8739 1.6528 1.6528 1.3558 1.0160 1.0160
1.0435 0.9894 0.9279 0.8060 0.7423 0.7217 0.7217 0.6235 0.6235 0.0565
0.5062 0.4282 0.3895 0.3895 0.1735 0.1740 0.1938 0.1938 0.3634 0.2232
0.3266 0.3137 0.3137 0.2495 0.2555 0.2555 0.2739 0.2820 0.2820 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78873010
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402988.78061213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82192413
PAW double counting = 61891.02858848 -60269.71817169
entropy T*S EENTRO = 0.00060673
eigenvalues EBANDS = -2475.99600350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04773269 eV
energy without entropy = -417.04833942 energy(sigma->0) = -417.04793493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) : 0.8057032E-05 (-0.5890500E-07)
number of electron 674.0000011 magnetization -0.0008046
augmentation part 200.2001946 magnetization -0.0008908
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.353032 electrons x Angstroem
Tr[quadrupol] -14419.223957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003646 eV
added-field ion interaction -1.912278 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.73634703
Ewald energy TEWEN = 353016.85657188
-Hartree energ DENC = -402988.71618831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82185880
PAW double counting = 61891.02300545 -60269.71258353
entropy T*S EENTRO = 0.00060575
eigenvalues EBANDS = -2475.00797502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04772463 eV
energy without entropy = -417.04833038 energy(sigma->0) = -417.04792655
--------------------------------------------------------------------------------------------------------
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 -73.7385 2 -73.7289 3 -73.7425 4 -73.7295 5 -73.7397
6 -73.7293 7 -73.7382 8 -73.7315 9 -73.7359 10 -73.7330
11 -73.7368 12 -73.7343 13 -73.7320 14 -73.7243 15 -73.7368
16 -73.7323 17 -74.2540 18 -74.2564 19 -74.2535 20 -74.2468
21 -74.2432 22 -74.2509 23 -74.2470 24 -74.2588 25 -74.2560
26 -74.2526 27 -74.2440 28 -74.2493 29 -74.2565 30 -74.2590
31 -74.2434 32 -74.2683 33 -74.2932 34 -74.2399 35 -74.2790
36 -74.2565 37 -74.2368 38 -74.2460 39 -74.2441 40 -74.2488
41 -74.2517 42 -74.2512 43 -74.2508 44 -74.2447 45 -74.2373
46 -74.2514 47 -74.2682 48 -74.2406 49 -73.9108 50 -73.6995
51 -73.7784 52 -73.7086 53 -73.7542 54 -73.7390 55 -73.7470
56 -73.7543 57 -73.7248 58 -73.7397 59 -73.7462 60 -73.7281
61 -73.7724 62 -73.7213 63 -73.7513 64 -73.7564 65 -41.0541
66 -40.8434 67 -39.8478 68 -40.0468 69 -77.5662 70 -76.3365
71 -77.1923 72 -77.1019 73 -95.2552
E-fermi : -0.0831 XC(G=0): -5.1284 alpha+bet : -5.3866
Fermi energy: -0.0831367039
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9668 1.00000
2 -22.1321 1.00000
3 -21.6514 1.00000
4 -20.8704 1.00000
5 -10.9059 1.00000
6 -9.9530 1.00000
7 -9.6867 1.00000
8 -8.7746 1.00000
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10 -7.8663 1.00000
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34 -6.3115 1.00000
35 -6.3099 1.00000
36 -6.3066 1.00000
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38 -6.0175 1.00000
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42 -6.0063 1.00000
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55 -5.8513 1.00000
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74 -5.2003 1.00000
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84 -5.0120 1.00000
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87 -5.0029 1.00000
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276 -1.3639 1.00000
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280 -1.3168 1.00000
281 -1.3069 1.00000
282 -1.3025 1.00000
283 -1.2989 1.00000
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286 -1.2693 1.00000
287 -1.1928 1.00000
288 -1.1634 1.00000
289 -1.1496 1.00000
290 -1.1443 1.00000
291 -1.1402 1.00000
292 -1.1369 1.00000
293 -1.1329 1.00000
294 -1.1202 1.00000
295 -1.0328 1.00000
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297 -1.0267 1.00000
298 -0.8525 1.00000
299 -0.8494 1.00000
300 -0.7972 1.00000
301 -0.6353 1.00000
302 -0.6300 1.00000
303 -0.6210 1.00000
304 -0.6154 1.00000
305 -0.6137 1.00000
306 -0.6129 1.00000
307 -0.5578 1.00000
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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) -37.72417
E6 (eV) : -19.9471
E8 (eV) : -17.7771
% 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 388701.71665387873.16406************ -401.48269 -13.32712 110.24951
Hartree398946.37810398287.33750************ -242.86369 -9.15306 122.99125
E(xc) -2990.79904 -2991.35127 -3010.63234 -0.56708 0.02517 -0.06806
Local ************************805606.75023 620.90811 28.79319 -229.05627
n-local 307.25601 306.74632 243.10434 -0.88352 -0.47588 -1.09335
augment 3335.72707 3336.28861 3451.97229 0.90576 -0.77406 -0.57679
Kinetic 9847.33475 9853.06067 10189.06924 23.98346 -6.59235 -3.48783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69231 -39.62724 -26.68528 0.02237 0.00896 -0.02642
-------------------------------------------------------------------------------------
Total -64.97813 -65.28257 3.57817 0.02272 -1.49515 -1.06796
in kB -33.66237 -33.82009 1.85370 0.01177 -0.77457 -0.55327
external pressure = -21.88 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.862E+00 0.466E+00 0.287E+04 0.849E+00 -.448E+00 -.287E+04 0.142E-01 -.192E-01 -.100E+01 -.502E-03 0.140E-02 0.539E-02
-.350E+00 -.918E+00 0.287E+04 0.335E+00 0.937E+00 -.287E+04 0.164E-01 -.173E-01 -.102E+01 -.643E-03 0.293E-03 0.634E-02
-.286E+00 0.386E-02 0.287E+04 0.293E+00 0.178E-01 -.287E+04 -.447E-02 -.233E-01 -.104E+01 -.138E-03 0.178E-02 0.537E-02
0.391E+00 -.156E+01 0.287E+04 -.381E+00 0.157E+01 -.287E+04 -.108E-01 -.636E-02 -.105E+01 0.882E-04 0.387E-03 0.577E-02
0.430E+00 0.517E+00 0.287E+04 -.423E+00 -.546E+00 -.287E+04 -.107E-01 0.320E-01 -.104E+01 0.101E-03 -.592E-03 0.454E-02
-.519E+00 -.377E+00 0.287E+04 0.511E+00 0.354E+00 -.287E+04 0.831E-02 0.240E-01 -.109E+01 0.477E-03 -.185E-02 0.495E-02
-.100E+01 0.131E+01 0.287E+04 0.999E+00 -.130E+01 -.287E+04 0.308E-02 -.651E-02 -.107E+01 0.348E-04 -.499E-04 0.458E-02
0.399E+00 -.330E-01 0.287E+04 -.409E+00 0.429E-01 -.287E+04 0.162E-01 -.950E-02 -.103E+01 -.183E-03 -.181E-02 0.538E-02
0.318E+00 -.814E+00 0.287E+04 -.316E+00 0.830E+00 -.287E+04 -.731E-02 -.158E-01 -.106E+01 0.861E-03 0.293E-03 0.574E-02
0.204E+00 0.310E+00 0.287E+04 -.223E+00 -.277E+00 -.287E+04 0.146E-01 -.335E-01 -.104E+01 0.312E-03 0.114E-02 0.531E-02
-.509E+00 -.614E+00 0.287E+04 0.493E+00 0.612E+00 -.287E+04 0.150E-01 0.577E-03 -.104E+01 -.307E-03 0.273E-03 0.622E-02
0.831E+00 -.181E+00 0.287E+04 -.837E+00 0.214E+00 -.287E+04 -.753E-03 -.320E-01 -.107E+01 0.325E-03 0.163E-02 0.524E-02
-.234E+00 0.405E+00 0.287E+04 0.257E+00 -.428E+00 -.287E+04 -.246E-01 0.188E-01 -.107E+01 0.285E-03 -.134E-02 0.532E-02
-.826E-02 0.109E+01 0.287E+04 0.845E-02 -.110E+01 -.287E+04 0.124E-02 -.144E-02 -.102E+01 -.121E-03 0.192E-03 0.496E-02
0.173E+00 0.251E+00 0.287E+04 -.170E+00 -.271E+00 -.287E+04 -.197E-02 0.219E-01 -.101E+01 -.577E-03 -.142E-02 0.584E-02
0.673E+00 0.618E+00 0.287E+04 -.691E+00 -.626E+00 -.287E+04 0.183E-01 0.413E-02 -.998E+00 -.149E-04 -.335E-03 0.498E-02
0.416E+00 -.180E+01 0.106E+04 -.433E+00 0.179E+01 -.106E+04 0.192E-01 0.583E-02 -.360E+00 -.608E-03 0.212E-02 0.199E-01
-.266E+01 0.256E+00 0.107E+04 0.268E+01 -.232E+00 -.106E+04 -.545E-02 -.257E-01 -.383E+00 -.102E-03 0.169E-02 0.186E-01
-.321E+01 -.328E+01 0.106E+04 0.322E+01 0.329E+01 -.106E+04 0.339E-03 -.119E-01 -.399E+00 0.257E-03 0.239E-02 0.193E-01
0.436E+01 0.117E+01 0.106E+04 -.435E+01 -.117E+01 -.106E+04 -.162E-01 -.288E-03 -.362E+00 0.460E-03 0.961E-03 0.189E-01
0.127E+00 0.131E+01 0.106E+04 -.143E+00 -.129E+01 -.106E+04 0.192E-01 -.183E-01 -.358E+00 -.541E-03 -.828E-03 0.202E-01
0.420E+01 0.481E+01 0.106E+04 -.410E+01 -.475E+01 -.105E+04 -.875E-01 -.471E-01 -.481E+00 0.529E-03 -.235E-02 0.191E-01
-.157E+00 -.231E+01 0.107E+04 0.180E+00 0.235E+01 -.106E+04 -.161E-01 -.336E-01 -.332E+00 0.104E-02 -.935E-03 0.184E-01
0.178E+00 0.217E+01 0.106E+04 -.682E-01 -.212E+01 -.106E+04 -.986E-01 -.477E-01 -.470E+00 0.724E-03 -.204E-02 0.175E-01
-.446E+01 0.136E+00 0.107E+04 0.446E+01 -.101E+00 -.107E+04 0.126E-01 -.412E-01 -.387E+00 -.310E-03 0.119E-02 0.188E-01
-.316E+00 -.634E+01 0.107E+04 0.336E+00 0.630E+01 -.107E+04 -.266E-01 0.505E-01 -.418E+00 0.428E-03 0.160E-02 0.181E-01
0.285E+01 0.735E+00 0.107E+04 -.287E+01 -.749E+00 -.107E+04 0.258E-01 0.117E-01 -.296E+00 -.472E-04 0.555E-03 0.190E-01
0.299E+01 -.434E+01 0.107E+04 -.301E+01 0.429E+01 -.107E+04 0.216E-01 0.444E-01 -.361E+00 -.709E-04 0.139E-02 0.187E-01
-.406E+01 0.403E+01 0.107E+04 0.402E+01 -.400E+01 -.107E+04 0.476E-01 -.382E-01 -.433E+00 -.488E-03 -.171E-02 0.179E-01
0.163E+00 0.957E+00 0.106E+04 -.193E+00 -.954E+00 -.106E+04 0.319E-01 -.580E-02 -.402E+00 -.812E-03 -.942E-03 0.192E-01
0.951E-01 0.633E+01 0.107E+04 -.157E+00 -.634E+01 -.107E+04 0.624E-01 0.643E-02 -.345E+00 -.759E-03 -.197E-02 0.195E-01
-.336E+00 -.328E+01 0.106E+04 0.347E+00 0.325E+01 -.106E+04 -.119E-01 0.445E-01 -.426E+00 0.305E-03 -.111E-02 0.174E-01
0.138E+02 0.201E+02 -.754E+03 -.136E+02 -.199E+02 0.754E+03 -.148E+00 -.963E-01 0.541E-01 0.603E-04 -.170E-02 0.204E-01
0.168E+02 -.616E+01 -.743E+03 -.168E+02 0.615E+01 0.743E+03 -.514E-02 0.114E-01 0.300E+00 -.119E-03 0.902E-03 0.202E-01
0.121E+02 0.104E+02 -.783E+03 -.120E+02 -.104E+02 0.783E+03 -.945E-01 -.372E-01 0.207E+00 0.171E-02 -.588E-03 0.200E-01
0.228E+01 -.410E+01 -.769E+03 -.232E+01 0.408E+01 0.768E+03 0.590E-01 0.226E-01 0.425E+00 0.118E-03 0.284E-02 0.202E-01
0.209E+01 0.158E+02 -.776E+03 -.207E+01 -.158E+02 0.776E+03 -.332E-01 -.753E-02 0.395E+00 -.180E-02 -.183E-02 0.199E-01
-.389E+01 -.479E+01 -.780E+03 0.390E+01 0.481E+01 0.780E+03 -.860E-02 -.120E-01 0.452E+00 0.189E-03 0.180E-02 0.196E-01
0.353E+01 0.656E+01 -.779E+03 -.355E+01 -.661E+01 0.778E+03 0.250E-01 0.649E-01 0.442E+00 0.185E-02 -.182E-02 0.196E-01
0.731E+01 -.619E+01 -.771E+03 -.729E+01 0.624E+01 0.771E+03 -.178E-01 -.467E-01 0.454E+00 -.179E-02 0.538E-03 0.195E-01
-.175E+02 -.893E+01 -.759E+03 0.175E+02 0.889E+01 0.758E+03 0.689E-01 0.387E-01 0.299E+00 0.250E-03 0.250E-02 0.196E-01
-.124E+02 0.156E+02 -.743E+03 0.125E+02 -.157E+02 0.743E+03 -.197E-01 0.508E-01 0.345E+00 -.163E-02 -.763E-03 0.200E-01
-.262E+01 -.120E+02 -.724E+03 0.269E+01 0.120E+02 0.724E+03 -.708E-01 -.134E-02 0.233E+00 -.245E-03 0.523E-03 0.198E-01
-.111E+02 0.655E+01 -.769E+03 0.111E+02 -.663E+01 0.768E+03 0.279E-01 0.576E-01 0.488E+00 -.137E-03 0.340E-03 0.196E-01
-.740E+01 -.175E+02 -.765E+03 0.738E+01 0.176E+02 0.765E+03 0.277E-01 0.206E-01 0.464E+00 0.185E-02 0.998E-03 0.189E-01
-.195E+01 -.198E+01 -.782E+03 0.194E+01 0.200E+01 0.782E+03 0.269E-01 0.148E-02 0.407E+00 0.169E-02 -.175E-02 0.187E-01
0.390E+01 -.192E+02 -.758E+03 -.393E+01 0.193E+02 0.758E+03 0.275E-01 -.378E-01 0.436E+00 -.243E-03 -.310E-03 0.190E-01
-.390E+01 0.673E+01 -.780E+03 0.391E+01 -.670E+01 0.779E+03 0.285E-02 -.288E-01 0.402E+00 -.174E-02 -.167E-02 0.188E-01
0.881E+01 0.565E+02 -.237E+04 -.927E+01 -.572E+02 0.237E+04 0.443E+00 0.784E+00 0.285E+01 -.985E-03 -.781E-03 0.721E-02
0.254E+02 0.673E+02 -.260E+04 -.255E+02 -.677E+02 0.260E+04 0.359E-01 0.363E+00 0.943E+00 0.377E-04 -.134E-02 0.573E-02
0.763E+02 0.577E+02 -.250E+04 -.770E+02 -.584E+02 0.250E+04 0.679E+00 0.742E+00 0.259E+01 0.702E-03 -.286E-03 0.688E-02
-.193E+02 0.715E+02 -.259E+04 0.194E+02 -.717E+02 0.259E+04 -.982E-01 0.155E+00 0.624E+00 -.226E-02 -.100E-02 0.640E-02
0.240E+02 -.873E+02 -.247E+04 -.237E+02 0.882E+02 0.246E+04 -.271E+00 -.865E+00 0.137E+01 -.470E-03 -.276E-03 0.709E-02
0.964E+01 -.238E+02 -.263E+04 -.970E+01 0.238E+02 0.263E+04 0.655E-01 -.378E-01 0.823E+00 -.129E-02 -.844E-03 0.631E-02
0.502E+02 -.359E+02 -.257E+04 -.505E+02 0.361E+02 0.257E+04 0.321E+00 -.232E+00 0.104E+01 -.360E-03 0.809E-03 0.637E-02
0.618E+01 0.903E+01 -.264E+04 -.619E+01 -.903E+01 0.264E+04 0.188E-01 0.143E-02 0.935E+00 -.124E-02 0.387E-03 0.511E-02
0.173E+02 0.227E+02 -.263E+04 -.173E+02 -.229E+02 0.263E+04 0.470E-01 0.184E+00 0.989E+00 0.220E-02 -.899E-03 0.642E-02
0.575E+01 0.134E+02 -.262E+04 -.587E+01 -.134E+02 0.262E+04 0.137E+00 0.198E-01 0.996E+00 0.959E-03 0.112E-02 0.728E-02
-.240E+02 0.210E+02 -.263E+04 0.240E+02 -.210E+02 0.263E+04 0.333E-01 0.385E-01 0.896E+00 0.243E-04 -.699E-03 0.723E-02
-.808E+02 0.221E+02 -.253E+04 0.813E+02 -.221E+02 0.253E+04 -.425E+00 0.104E+00 0.587E+00 -.666E-03 0.706E-03 0.736E-02
-.121E+02 -.200E+02 -.263E+04 0.121E+02 0.200E+02 0.263E+04 -.896E-03 0.464E-01 0.904E+00 0.156E-02 0.752E-03 0.517E-02
-.468E+02 -.847E+02 -.251E+04 0.472E+02 0.851E+02 0.251E+04 -.395E+00 -.376E+00 0.149E+00 0.335E-03 0.880E-03 0.657E-02
-.400E+01 -.506E+02 -.262E+04 0.405E+01 0.507E+02 0.262E+04 -.632E-01 -.932E-03 0.861E+00 0.977E-03 -.486E-03 0.646E-02
-.337E+02 -.305E+02 -.262E+04 0.337E+02 0.305E+02 0.262E+04 0.111E+00 0.537E-01 0.900E+00 0.509E-03 0.205E-02 0.586E-02
-.607E+02 0.770E+02 -.295E+03 0.662E+02 -.835E+02 0.295E+03 -.527E+01 0.641E+01 -.722E+00 -.972E-04 0.526E-04 -.492E-03
-.556E+02 -.808E+02 -.291E+03 0.602E+02 0.879E+02 0.290E+03 -.435E+01 -.673E+01 0.969E+00 -.745E-04 -.569E-04 -.432E-03
-.405E+02 0.235E+02 -.310E+03 0.483E+02 -.259E+02 0.311E+03 -.769E+01 0.239E+01 -.117E+01 -.611E-04 0.188E-04 -.559E-03
0.195E+02 -.941E+02 -.316E+03 -.198E+02 0.102E+03 0.317E+03 0.116E+00 -.813E+01 -.831E+00 0.545E-04 -.153E-03 -.604E-03
0.704E+00 0.654E+01 -.175E+04 -.410E+02 -.736E+01 0.175E+04 0.396E+02 0.174E+00 -.280E+01 -.368E-03 -.885E-04 -.293E-02
0.175E+03 0.171E+02 -.184E+04 -.211E+03 -.440E+02 0.184E+04 0.355E+02 0.267E+02 0.544E+01 0.394E-03 -.146E-03 -.329E-02
-.317E+03 0.586E+02 -.155E+04 0.365E+03 -.622E+02 0.154E+04 -.480E+02 0.411E+01 0.122E+02 -.415E-03 0.208E-03 -.421E-02
0.162E+03 -.221E+03 -.158E+04 -.192E+03 0.260E+03 0.158E+04 0.312E+02 -.384E+02 0.686E-02 0.980E-04 -.253E-03 -.434E-02
0.677E+02 0.208E+03 -.163E+04 -.722E+02 -.216E+03 0.164E+04 0.335E+01 0.785E+01 -.288E+01 -.308E-04 0.371E-03 -.432E-02
-----------------------------------------------------------------------------------------------
-.450E+02 0.484E+01 -.114E+02 -.114E-12 -.227E-12 -.152E-10 0.450E+02 -.484E+01 0.106E+02 -.453E-03 0.407E-04 0.783E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01417 6.37147 0.02088 0.000364 0.000171 -0.017586
9.62923 8.77061 0.01504 0.001192 0.001732 -0.019318
8.24503 6.37197 0.02334 0.002507 0.000159 -0.024639
6.85777 8.77150 0.01903 -0.000496 0.004119 -0.018336
12.40203 3.96876 0.02306 -0.004093 0.002443 -0.018064
11.01674 1.56913 0.02490 0.001462 -0.001048 -0.010711
9.63037 3.97039 0.02080 0.002249 -0.001920 -0.015515
2.70135 1.57193 0.02181 0.006080 -0.001523 -0.003013
15.17303 8.77161 0.02304 -0.005211 0.000714 -0.024562
13.78508 6.37092 0.02066 -0.003458 0.001033 -0.026560
12.40056 8.77028 0.01976 -0.000895 -0.001411 -0.020018
5.47249 6.37159 0.02217 -0.005598 0.002007 -0.035940
8.24431 1.56808 0.02302 -0.000933 -0.005348 -0.013993
6.85860 3.96946 0.02141 0.001309 -0.004335 -0.030711
5.47071 1.56871 0.02429 0.000418 0.000225 -0.006305
4.08524 3.96894 0.02291 0.000086 -0.003688 -0.012978
12.40018 7.16730 2.31380 0.001690 -0.000767 0.004008
11.01566 4.76760 2.31406 0.009471 -0.000191 -0.000479
9.63068 7.16889 2.31733 0.007563 0.002150 -0.006437
13.78954 4.76627 2.31732 0.001758 0.000731 0.000628
11.01553 9.56840 2.31434 0.002655 -0.003088 0.006263
4.09220 2.37174 2.32755 0.014992 0.005268 0.025251
8.24673 9.57085 2.30931 0.008349 0.004982 0.004038
12.41046 2.37062 2.32305 0.012007 0.000557 0.001977
8.24459 4.76668 2.31451 0.004948 -0.004048 -0.023639
6.85986 7.16767 2.31315 -0.006095 0.005404 -0.031812
5.47324 4.76648 2.31248 0.002446 -0.001531 -0.007011
15.17209 7.16567 2.31116 -0.001083 -0.001070 -0.010957
9.63076 2.36823 2.31632 0.004211 -0.008766 -0.008343
13.78586 9.56999 2.31727 0.000692 -0.002999 0.005555
6.85621 2.36908 2.31725 0.000185 -0.000096 0.007689
16.56047 9.56896 2.31700 -0.000045 0.007139 -0.004523
5.47770 3.16697 4.58515 0.005678 0.011699 0.018057
4.08604 5.56500 4.56295 -0.001492 0.001966 -0.029413
2.71002 3.16530 4.59302 0.012510 0.006118 0.000991
12.39584 5.56025 4.56790 0.013869 0.002312 0.004834
6.85941 0.76502 4.57779 -0.010738 -0.002411 0.006001
11.01656 7.96448 4.57180 0.001653 0.003568 0.007535
4.08617 0.76035 4.57344 0.006819 0.015368 0.016915
13.78868 7.97069 4.56528 0.004177 0.002401 0.001872
9.63026 5.55929 4.57598 0.029960 0.004708 -0.050421
8.25067 3.15571 4.56686 0.007767 0.004926 -0.018157
6.86754 5.56744 4.55850 -0.006951 0.011404 -0.051064
11.02048 3.15849 4.56982 0.028321 -0.016068 -0.015058
8.24292 7.96927 4.56687 0.002568 0.054388 -0.051760
1.31665 0.76581 4.57315 0.014839 0.012002 0.017509
5.47230 7.97460 4.56230 0.000227 0.022571 -0.030827
9.63172 0.76618 4.57674 0.008322 -0.002232 0.001888
6.85972 3.95232 6.82325 -0.018558 0.042478 -0.075887
5.46735 1.54080 6.87647 -0.001972 0.016259 0.016924
4.06628 3.97215 6.87958 -0.008840 0.033139 0.023097
8.24942 1.54867 6.88720 -0.007166 0.017633 -0.047510
5.48238 6.39173 6.81519 0.005116 0.034513 -0.067619
15.17079 8.76536 6.87703 0.007974 0.006930 -0.003024
13.76855 6.37477 6.84264 0.009282 0.014899 -0.004526
12.39886 8.76068 6.87366 0.007176 0.002093 0.012260
2.69852 1.54976 6.87719 0.000684 0.021932 0.023190
12.39261 3.95829 6.87671 0.018328 0.011602 0.002872
11.01693 1.55550 6.87619 0.012776 0.005775 0.012992
9.65297 3.95411 6.86624 0.033080 0.015021 -0.114979
9.63098 8.75777 6.87422 0.019377 0.047734 0.010009
8.27060 6.38457 6.86090 0.004710 0.046419 -0.132448
6.86457 8.76549 6.87408 -0.007293 0.028803 -0.003374
11.01333 6.35794 6.87679 0.038433 0.026746 0.003665
8.05405 3.72570 9.24069 0.267516 -0.051150 -0.296078
7.96675 5.27013 9.03658 0.208658 0.324999 -0.183946
5.53152 4.67517 9.40997 0.031840 -0.000352 -0.060136
4.61122 5.91199 9.36351 -0.158803 0.012881 -0.078725
7.41992 4.46430 9.15477 -0.705278 -0.645933 -0.170508
4.59794 4.93888 9.26652 -0.105933 -0.205738 0.338457
8.80320 3.99896 11.27572 0.738688 0.550853 0.235219
6.57232 5.21837 11.63529 0.585261 0.353076 0.221050
7.41449 4.04028 11.65777 -1.151310 -0.840340 0.846162
-----------------------------------------------------------------------------------
total drift: 0.000307 -0.000332 0.005287
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7718917841 eV
energy without entropy= -454.7724975335 energy(sigma->0) = -454.77209370
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.213 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.203 7.792
14 0.376 0.214 7.203 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.792
17 0.366 0.274 7.197 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.197 7.836
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 7.196 7.835
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.365 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.366 0.274 7.197 7.836
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.199 7.837
32 0.366 0.274 7.195 7.835
33 0.367 0.277 7.190 7.833
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.192 7.832
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.366 0.273 7.198 7.837
42 0.367 0.275 7.198 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.196 7.838
48 0.366 0.273 7.199 7.838
49 0.362 0.227 7.206 7.795
50 0.374 0.212 7.209 7.795
51 0.357 0.213 7.205 7.775
52 0.375 0.214 7.208 7.797
53 0.374 0.217 7.220 7.812
54 0.376 0.215 7.203 7.794
55 0.377 0.216 7.209 7.801
56 0.376 0.216 7.200 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.215 7.203 7.794
59 0.376 0.216 7.201 7.793
60 0.377 0.217 7.214 7.808
61 0.377 0.218 7.199 7.794
62 0.381 0.219 7.219 7.819
63 0.376 0.217 7.201 7.794
64 0.377 0.217 7.201 7.795
65 1.164 0.643 0.361 2.169
66 1.157 0.643 0.355 2.155
67 1.170 0.663 0.353 2.185
68 1.174 0.629 0.351 2.154
69 0.148 0.643 0.000 0.791
70 0.148 0.639 0.000 0.786
71 0.155 0.625 0.000 0.780
72 0.155 0.623 0.000 0.778
73 0.522 0.695 0.117 1.333
--------------------------------------------------
tot 29.48 21.45 462.40 513.33
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): 7892.889
User time (sec): 6317.026
System time (sec): 1575.863
Elapsed time (sec): 7911.143
Maximum memory used (kb): 217852.
Average memory used (kb): N/A
Minor page faults: 552457
Major page faults: 11
Voluntary context switches: 3944