iterations/neb0_image02_iter32_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:49:01
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.913 0.001- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.162 0.914 0.001- 6 2.77 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 2.80 20 2.80
24 2.80
6 0.912 0.164 0.001- 4 2.77 5 2.77 8 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 14 2.77 1 2.77 5 2.77 3 2.77 6 2.77 13 2.77 18 2.80 25 2.80
29 2.80
8 0.162 0.164 0.001- 5 2.77 16 2.77 15 2.77 6 2.77 4 2.77 2 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 32 2.80 30 2.80
28 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 2.80 17 2.80
20 2.80
11 0.662 0.914 0.001- 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80
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 0.414 0.001- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 25 2.80 27 2.80
31 2.80
15 0.412 0.163 0.001- 8 2.77 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 21 2.80 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 2.80 20 2.80
22 2.80
17 0.745 0.747 0.080- 40 2.76 38 2.77 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.745 0.497 0.080- 36 2.76 17 2.77 29 2.77 44 2.77 41 2.77 24 2.77 19 2.77 25 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.495 0.747 0.080- 38 2.76 45 2.76 17 2.77 21 2.77 26 2.77 23 2.77 25 2.77 18 2.77
41 2.77 3 2.80 1 2.80 2 2.81
20 0.996 0.496 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.495 0.997 0.080- 39 2.77 23 2.77 38 2.77 19 2.77 30 2.77 31 2.77 37 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.77 33 2.77 24 2.77 20 2.77 35 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.81
23 0.245 0.997 0.080- 39 2.77 21 2.77 24 2.77 46 2.77 32 2.77 19 2.77 45 2.77 22 2.77
26 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 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.497 0.080- 43 2.75 41 2.77 26 2.77 42 2.77 27 2.77 31 2.77 29 2.77 19 2.77
18 2.77 14 2.80 3 2.80 7 2.80
26 0.246 0.747 0.080- 43 2.76 47 2.76 45 2.76 25 2.77 19 2.77 32 2.77 27 2.77 28 2.77
23 2.78 3 2.80 12 2.80 4 2.80
27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77
33 2.78 14 2.80 16 2.80 12 2.80
28 0.996 0.746 0.080- 34 2.76 40 2.76 47 2.77 20 2.77 27 2.77 17 2.77 26 2.77 32 2.77
30 2.78 12 2.79 10 2.80 9 2.80
29 0.745 0.247 0.080- 42 2.76 44 2.76 18 2.77 48 2.77 25 2.77 30 2.77 32 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 29 2.77 17 2.77 31 2.77 32 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 25 2.77 37 2.77 21 2.77 30 2.77
29 2.78 15 2.80 14 2.80 13 2.80
32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 29 2.77 30 2.77 28 2.77
24 2.78 9 2.80 6 2.80 4 2.80
33 0.329 0.330 0.158- 49 2.75 35 2.76 22 2.77 31 2.77 37 2.77 34 2.77 43 2.77 42 2.77
27 2.78 39 2.78 50 2.80 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.77 33 2.77 40 2.77 53 2.78 47 2.78
36 2.78 43 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.76 34 2.77 39 2.77 22 2.77 36 2.77 51 2.78 46 2.78 24 2.78
44 2.78 20 2.78 58 2.79 57 2.79
36 0.829 0.579 0.157- 18 2.76 20 2.76 44 2.77 41 2.77 17 2.77 38 2.77 35 2.77 55 2.78
34 2.78 40 2.78 64 2.80 58 2.81
37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 48 2.77 31 2.77 33 2.77 21 2.77 39 2.77
38 2.77 50 2.79 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.77
41 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 21 2.77 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.77
33 2.78 50 2.79 57 2.80 61 2.80
40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77
55 2.78 36 2.78 56 2.80 54 2.80
41 0.579 0.579 0.158- 43 2.76 36 2.77 25 2.77 42 2.77 18 2.77 44 2.77 19 2.77 38 2.78
45 2.78 64 2.79 62 2.79 60 2.80
42 0.580 0.329 0.157- 29 2.76 48 2.76 49 2.76 31 2.76 37 2.77 44 2.77 25 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 41 2.76 26 2.76 27 2.76 45 2.77 53 2.77 33 2.77 42 2.78
49 2.78 34 2.78 47 2.78 62 2.82
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77
35 2.78 60 2.79 58 2.79 59 2.80
45 0.329 0.830 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 47 2.77 46 2.77 23 2.77 38 2.77
41 2.78 63 2.80 61 2.80 62 2.80
46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 47 2.77 23 2.77 39 2.77 45 2.77 48 2.77
35 2.78 57 2.80 59 2.80 63 2.80
47 0.079 0.830 0.157- 53 2.75 32 2.76 26 2.76 28 2.77 46 2.77 48 2.77 45 2.77 40 2.77
34 2.78 43 2.78 63 2.81 54 2.81
48 0.829 0.080 0.158- 42 2.76 44 2.77 47 2.77 30 2.77 40 2.77 37 2.77 32 2.77 29 2.77
46 2.77 59 2.79 54 2.80 52 2.80
49 0.414 0.411 0.235- 65 2.70 33 2.75 42 2.76 52 2.77 43 2.78 50 2.78 60 2.79 51 2.79
62 2.80 53 2.80
50 0.413 0.161 0.236- 56 2.76 61 2.76 57 2.77 49 2.78 52 2.78 37 2.79 39 2.79 51 2.80
33 2.80
51 0.161 0.414 0.237- 58 2.77 55 2.77 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 34 2.81
33 2.81
52 0.663 0.162 0.237- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.162 0.665 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 34 2.78 62 2.78 51 2.80
49 2.80 55 2.80
54 0.912 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80
47 2.81
55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 34 2.79
53 2.80
56 0.662 0.912 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.163 0.161 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.80
39 2.80
58 0.912 0.412 0.237- 60 2.74 51 2.77 64 2.77 59 2.77 55 2.78 57 2.78 35 2.79 44 2.79
36 2.81
59 0.913 0.162 0.237- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.664 0.412 0.237- 58 2.74 59 2.76 64 2.76 52 2.78 49 2.79 62 2.79 44 2.79 41 2.80
42 2.81
61 0.413 0.912 0.236- 62 2.74 50 2.76 63 2.76 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.80
62 0.414 0.664 0.237- 66 2.46 61 2.74 64 2.75 63 2.77 53 2.78 60 2.79 41 2.79 49 2.80
45 2.80 43 2.82
63 0.163 0.913 0.236- 53 2.75 57 2.76 61 2.76 62 2.77 59 2.77 54 2.78 45 2.80 46 2.80
47 2.81
64 0.662 0.662 0.237- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.81
65 0.532 0.386 0.318- 69 1.02 66 1.59 49 2.70
66 0.445 0.550 0.312- 69 1.05 65 1.59 62 2.46
67 0.256 0.485 0.324- 70 0.98 68 1.56
68 0.108 0.615 0.322- 70 0.98 67 1.56 53 2.74
69 0.431 0.464 0.316- 65 1.02 66 1.05
70 0.159 0.513 0.318- 67 0.98 68 0.98
71 0.584 0.421 0.388-
72 0.321 0.546 0.399-
73 0.458 0.420 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)
0.661762290 0.663665540 0.000668460
0.411931320 0.913476510 0.000501120
0.411954490 0.663666660 0.000755880
0.161900880 0.913607740 0.000595160
0.912062670 0.413400420 0.000746380
0.912015960 0.163518340 0.000746900
0.661960820 0.413569530 0.000636870
0.161831940 0.163763030 0.000690580
0.911895990 0.913627350 0.000748050
0.911756650 0.663605000 0.000692840
0.661883480 0.913503210 0.000638790
0.161935240 0.663626240 0.000754600
0.662041000 0.163416460 0.000708920
0.411997010 0.413511830 0.000732070
0.411896640 0.163470620 0.000762770
0.161899240 0.413473880 0.000717410
0.745361680 0.746532280 0.079680210
0.745474700 0.496605570 0.079654190
0.495388590 0.746702920 0.079825110
0.995741750 0.496491640 0.079845610
0.495323700 0.996646080 0.079681100
0.245510470 0.247128990 0.080059020
0.245441910 0.996914960 0.079501170
0.995999140 0.247098190 0.080022250
0.495297560 0.496662270 0.079744020
0.245552200 0.746544850 0.079745610
0.245415990 0.496562450 0.079733580
0.995520740 0.746285310 0.079650680
0.745421260 0.246749670 0.079753790
0.745242070 0.996765210 0.079775040
0.494962760 0.246890400 0.079784340
0.995575940 0.996538240 0.079782310
0.329103610 0.329820930 0.157798810
0.078857350 0.579701880 0.157207590
0.079812030 0.329804820 0.158201190
0.828652530 0.579165660 0.157271200
0.579070720 0.079786390 0.157562060
0.578997670 0.829545720 0.157381130
0.329087750 0.079230810 0.157408790
0.828748860 0.830133620 0.157179510
0.579053470 0.579074810 0.157615810
0.579718510 0.328871990 0.157291950
0.329684340 0.579634600 0.157171690
0.829351820 0.329208120 0.157374250
0.328759810 0.829706180 0.157340140
0.078871530 0.079756300 0.157371620
0.078586930 0.830274880 0.157177270
0.828814430 0.079860140 0.157557430
0.413500660 0.411223220 0.234907230
0.413118770 0.160727730 0.236494420
0.160505370 0.413771780 0.236772520
0.663442340 0.161532460 0.237115780
0.162208130 0.665421220 0.234706100
0.911988010 0.912900880 0.236572800
0.910124010 0.663827540 0.235448130
0.662290480 0.912474800 0.236430790
0.162879390 0.161249920 0.236526960
0.911675890 0.412213920 0.236541720
0.912670060 0.162058930 0.236500010
0.664340980 0.411883600 0.236535110
0.412792480 0.911753660 0.236449960
0.413606970 0.663837750 0.236712350
0.162999710 0.912634770 0.236463060
0.662216950 0.662045340 0.236539940
0.531948870 0.385917770 0.318349590
0.444637070 0.550303050 0.311884300
0.256383510 0.484605240 0.323914430
0.107698180 0.614604380 0.322342280
0.431079120 0.463622040 0.315696920
0.158592030 0.513074250 0.318070800
0.583577080 0.421092460 0.388395890
0.320988430 0.546363190 0.399230980
0.457772200 0.419581320 0.400934050
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)
0.66176229 0.66366554 0.00066846
0.41193132 0.91347651 0.00050112
0.41195449 0.66366666 0.00075588
0.16190088 0.91360774 0.00059516
0.91206267 0.41340042 0.00074638
0.91201596 0.16351834 0.00074690
0.66196082 0.41356953 0.00063687
0.16183194 0.16376303 0.00069058
0.91189599 0.91362735 0.00074805
0.91175665 0.66360500 0.00069284
0.66188348 0.91350321 0.00063879
0.16193524 0.66362624 0.00075460
0.66204100 0.16341646 0.00070892
0.41199701 0.41351183 0.00073207
0.41189664 0.16347062 0.00076277
0.16189924 0.41347388 0.00071741
0.74536168 0.74653228 0.07968021
0.74547470 0.49660557 0.07965419
0.49538859 0.74670292 0.07982511
0.99574175 0.49649164 0.07984561
0.49532370 0.99664608 0.07968110
0.24551047 0.24712899 0.08005902
0.24544191 0.99691496 0.07950117
0.99599914 0.24709819 0.08002225
0.49529756 0.49666227 0.07974402
0.24555220 0.74654485 0.07974561
0.24541599 0.49656245 0.07973358
0.99552074 0.74628531 0.07965068
0.74542126 0.24674967 0.07975379
0.74524207 0.99676521 0.07977504
0.49496276 0.24689040 0.07978434
0.99557594 0.99653824 0.07978231
0.32910361 0.32982093 0.15779881
0.07885735 0.57970188 0.15720759
0.07981203 0.32980482 0.15820119
0.82865253 0.57916566 0.15727120
0.57907072 0.07978639 0.15756206
0.57899767 0.82954572 0.15738113
0.32908775 0.07923081 0.15740879
0.82874886 0.83013362 0.15717951
0.57905347 0.57907481 0.15761581
0.57971851 0.32887199 0.15729195
0.32968434 0.57963460 0.15717169
0.82935182 0.32920812 0.15737425
0.32875981 0.82970618 0.15734014
0.07887153 0.07975630 0.15737162
0.07858693 0.83027488 0.15717727
0.82881443 0.07986014 0.15755743
0.41350066 0.41122322 0.23490723
0.41311877 0.16072773 0.23649442
0.16050537 0.41377178 0.23677252
0.66344234 0.16153246 0.23711578
0.16220813 0.66542122 0.23470610
0.91198801 0.91290088 0.23657280
0.91012401 0.66382754 0.23544813
0.66229048 0.91247480 0.23643079
0.16287939 0.16124992 0.23652696
0.91167589 0.41221392 0.23654172
0.91267006 0.16205893 0.23650001
0.66434098 0.41188360 0.23653511
0.41279248 0.91175366 0.23644996
0.41360697 0.66383775 0.23671235
0.16299971 0.91263477 0.23646306
0.66221695 0.66204534 0.23653994
0.53194887 0.38591777 0.31834959
0.44463707 0.55030305 0.31188430
0.25638351 0.48460524 0.32391443
0.10769818 0.61460438 0.32234228
0.43107912 0.46362204 0.31569692
0.15859203 0.51307425 0.31807080
0.58357708 0.42109246 0.38839589
0.32098843 0.54636319 0.39923098
0.45777220 0.41958132 0.40093405
position of ions in cartesian coordinates (Angst):
11.01588818 6.37220895 0.01942037
9.63085185 8.77077811 0.01455874
8.24630048 6.37221970 0.02196014
6.85951702 8.77203812 0.01729083
12.40361126 3.96927925 0.02168414
11.01788472 1.57002732 0.02169925
9.63169469 3.97090296 0.01850261
2.70202649 1.57237672 0.02006301
15.17474596 8.77222640 0.02173266
13.78721487 6.37162767 0.02012867
12.40219428 8.77103447 0.01855839
5.47413817 6.37183161 0.02192295
8.24587276 1.56904912 0.02059584
6.86005125 3.97034895 0.02126840
5.47284767 1.56956913 0.02216031
4.08703209 3.96998458 0.02084249
12.40211378 7.16785698 2.31490225
11.01791075 4.76817654 2.31414630
9.63163324 7.16949539 2.31911194
13.79196476 4.76708263 2.31970751
11.01646107 9.56933377 2.31492810
4.09189690 2.37281803 2.32590759
8.24753736 9.57191544 2.30970070
12.41231845 2.37252231 2.32483933
8.24453631 4.76872094 2.31675608
6.86084610 7.16797767 2.31680227
5.47357117 4.76776252 2.31645277
15.17423301 7.16548569 2.31404433
9.63225473 2.36917598 2.31703992
13.78794126 9.57047761 2.31765729
6.85622670 2.37052720 2.31792747
16.56210946 9.56829834 2.31786850
5.47708421 3.16678772 4.58443595
4.08783153 5.56602879 4.56725959
2.71312427 3.16663304 4.59612606
12.39776265 5.56088026 4.56910761
6.86239056 0.76607194 4.57755780
11.01783356 7.96491356 4.57230134
4.08777472 0.76073752 4.57310493
13.79005884 7.97055830 4.56644380
9.62997940 5.56000796 4.57911936
8.25036596 3.15767644 4.56971045
6.86835214 5.56538280 4.56621661
11.01988864 3.16090380 4.57210146
8.24436111 7.96645422 4.57111048
1.31656572 0.76578303 4.57202505
5.47387215 7.97191462 4.56637872
9.63168274 0.76678005 4.57742328
6.86403527 3.94837478 6.82462150
5.47119223 1.54323318 6.87073320
4.07322979 3.97284487 6.87881267
8.25096541 1.55095982 6.88878520
5.48711405 6.38906617 6.81877819
15.17173903 8.76525117 6.87301032
13.77034759 6.37376439 6.84033595
12.40100571 8.76116015 6.86888459
2.69970816 1.54824700 6.87167856
12.39274576 3.95788702 6.87210737
11.01704650 1.55601474 6.87089560
9.64873742 3.95471544 6.87191534
9.63084892 8.75423610 6.86944153
8.26556978 6.37386243 6.87706459
6.86630602 8.76269611 6.86982211
11.01194746 6.35665254 6.87205566
8.03697917 3.70540358 9.24882327
7.98022351 5.28375485 9.06099101
5.52888277 4.65295493 9.41049529
4.60106715 5.90114642 9.36482055
7.34939610 4.45148397 9.17175681
4.60249500 4.92630117 9.24072375
8.80436504 4.04313465 11.28383720
6.58750308 5.24592614 11.59862269
7.40120208 4.02862538 11.64810098
--------------------------------------------------------------------------------------------------------
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 4648 (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) : 0.4225055E+04 (-0.2538365E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14418.194409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005141 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741209
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403549.31621132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64074737
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00043765
eigenvalues EBANDS = 2472.31252821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.05522769 eV
energy without entropy = 4225.05566534 energy(sigma->0) = 4225.05537357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4329461E+04 (-0.3922373E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14418.194409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005141 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741209
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403549.31621132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64074737
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00456768
eigenvalues EBANDS = -1857.15307156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.40536676 eV
energy without entropy = -104.40993443 energy(sigma->0) = -104.40688931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3222959E+03 (-0.3011494E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14418.194409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005141 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741209
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403549.31621132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64074737
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00963091
eigenvalues EBANDS = -2179.45406360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.70129555 eV
energy without entropy = -426.71092647 energy(sigma->0) = -426.70450586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.8545484E+01 (-0.8445084E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14418.194409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005141 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741209
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403549.31621132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64074737
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01216659
eigenvalues EBANDS = -2188.00208309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.24677937 eV
energy without entropy = -435.25894596 energy(sigma->0) = -435.25083490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2947388E+00 (-0.2940107E+00)
number of electron 674.0000011 magnetization 69.8806925
augmentation part 188.3459397 magnetization 53.5652574
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14418.194409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99402E+01 rms(broyden)= 0.99398E+01
rms(prec ) = 0.10015E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741209
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403549.31621132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64074737
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01233598
eigenvalues EBANDS = -2188.29699127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.54151816 eV
energy without entropy = -435.55385414 energy(sigma->0) = -435.54563015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9699
total energy-change (2. order) : 0.4717833E+02 (-0.1101572E+02)
number of electron 674.0000012 magnetization 67.0921142
augmentation part 199.3213699 magnetization 50.3429904
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.755106 electrons x Angstroem
Tr[quadrupol] -14404.761014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016681 eV
added-field ion interaction 8.601454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72073E+01 rms(broyden)= 0.72067E+01
rms(prec ) = 0.76877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
0.9155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.23704378
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -402709.06622318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61502863
PAW double counting = 52062.04398009 -50353.91693478
entropy T*S EENTRO = 0.01870293
eigenvalues EBANDS = -2904.20404957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.36318681 eV
energy without entropy = -388.38188975 energy(sigma->0) = -388.36942113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11230
total energy-change (2. order) :-0.3779602E+03 (-0.3973953E+02)
number of electron 674.0000011 magnetization 65.5241548
augmentation part 182.5262706 magnetization 47.4201596
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.173984 electrons x Angstroem
Tr[quadrupol] -14423.377047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.115139 eV
added-field ion interaction -125.590517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14482E+02 rms(broyden)= 0.14482E+02
rms(prec ) = 0.19320E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
1.0762 0.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.94661530
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403538.55281276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.78378141
PAW double counting = 56058.85502128 -54384.46150312
entropy T*S EENTRO = -0.00309265
eigenvalues EBANDS = -2275.80063627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -766.32336154 eV
energy without entropy = -766.32026889 energy(sigma->0) = -766.32233065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10040
total energy-change (2. order) : 0.2711368E+03 (-0.1086129E+02)
number of electron 674.0000012 magnetization 62.7313857
augmentation part 196.1567619 magnetization 50.4761113
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.211012 electrons x Angstroem
Tr[quadrupol] -14422.520169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.143015 eV
added-field ion interaction 64.766574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90276E+01 rms(broyden)= 0.90272E+01
rms(prec ) = 0.10227E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
1.4103 0.3326 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.27583040
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403293.66919919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.93448299
PAW double counting = 58027.76457014 -56377.80833512
entropy T*S EENTRO = -0.02306441
eigenvalues EBANDS = -2416.57011693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.18656683 eV
energy without entropy = -495.16350243 energy(sigma->0) = -495.17887870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.8201649E+02 (-0.6758737E+01)
number of electron 674.0000012 magnetization 60.2354501
augmentation part 200.5037003 magnetization 49.3387407
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.412455 electrons x Angstroem
Tr[quadrupol] -14401.967968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004977 eV
added-field ion interaction -8.390106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55843E+01 rms(broyden)= 0.55840E+01
rms(prec ) = 0.74082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
1.7134 0.6255 0.3840 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25718857
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -402677.08363910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79808783
PAW double counting = 60736.06349131 -59115.26085640
entropy T*S EENTRO = -0.01779067
eigenvalues EBANDS = -2853.83582079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.17007398 eV
energy without entropy = -413.15228330 energy(sigma->0) = -413.16414375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) : 0.3311321E+02 (-0.3851351E+01)
number of electron 674.0000012 magnetization 58.3334520
augmentation part 200.2151550 magnetization 43.0794501
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.763805 electrons x Angstroem
Tr[quadrupol] -14423.291124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.091012 eV
added-field ion interaction -46.404140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34807E+01 rms(broyden)= 0.34803E+01
rms(prec ) = 0.48008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
1.8819 0.5759 0.5759 0.3845 0.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.15711903
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403212.25107559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85268004
PAW double counting = 61180.30313386 -59552.89014752
entropy T*S EENTRO = 0.01696120
eigenvalues EBANDS = -2257.15480332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.05686702 eV
energy without entropy = -380.07382822 energy(sigma->0) = -380.06252075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) :-0.1244558E+02 (-0.2231028E+01)
number of electron 674.0000012 magnetization 56.6255235
augmentation part 200.2103704 magnetization 40.9194014
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.193354 electrons x Angstroem
Tr[quadrupol] -14430.907911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001094 eV
added-field ion interaction 6.817638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47489E+01 rms(broyden)= 0.47483E+01
rms(prec ) = 0.62751E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6859
2.1701 0.7122 0.4394 0.4394 0.1274 0.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.46881502
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403351.01742216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51998244
PAW double counting = 61715.43962196 -60090.98363557
entropy T*S EENTRO = -0.01894913
eigenvalues EBANDS = -2180.82012512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.50244728 eV
energy without entropy = -392.48349815 energy(sigma->0) = -392.49613090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9917
total energy-change (2. order) : 0.1670863E+02 (-0.6644400E+00)
number of electron 674.0000012 magnetization 55.8963968
augmentation part 200.5041003 magnetization 40.5677582
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.350865 electrons x Angstroem
Tr[quadrupol] -14425.427178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003601 eV
added-field ion interaction 12.371479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28946E+01 rms(broyden)= 0.28945E+01
rms(prec ) = 0.36236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
1.9905 0.6767 0.6767 0.4061 0.4061 0.1269 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.02014852
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403242.87350683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70338206
PAW double counting = 62437.28083377 -60821.37035174
entropy T*S EENTRO = -0.00234653
eigenvalues EBANDS = -2268.46124148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.79381695 eV
energy without entropy = -375.79147042 energy(sigma->0) = -375.79303477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) : 0.1786296E+01 (-0.3235855E+00)
number of electron 674.0000012 magnetization 55.0973840
augmentation part 201.0675819 magnetization 39.1614700
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.444483 electrons x Angstroem
Tr[quadrupol] -14420.534342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005780 eV
added-field ion interaction 11.693952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23417E+01 rms(broyden)= 0.23416E+01
rms(prec ) = 0.30386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6097
2.0426 0.5750 0.5750 0.5557 0.3832 0.3832 0.1271 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.34044328
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403121.93360215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.34965727
PAW double counting = 62032.62922973 -60413.02764120
entropy T*S EENTRO = 0.00088440
eigenvalues EBANDS = -2390.27575794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.00752131 eV
energy without entropy = -374.00840570 energy(sigma->0) = -374.00781611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.3725558E+00 (-0.1488154E+00)
number of electron 674.0000012 magnetization 53.6691320
augmentation part 201.0558304 magnetization 37.8849655
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.410824 electrons x Angstroem
Tr[quadrupol] -14417.695399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004938 eV
added-field ion interaction 14.485624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14493E+01 rms(broyden)= 0.14492E+01
rms(prec ) = 0.16506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6048
2.1044 0.6988 0.6988 0.6076 0.3716 0.3716 0.1270 0.2537 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.13295753
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403061.59042602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.85662980
PAW double counting = 62118.50206071 -60499.63840271
entropy T*S EENTRO = -0.01195614
eigenvalues EBANDS = -2449.79509393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.63496547 eV
energy without entropy = -373.62300933 energy(sigma->0) = -373.63098009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.3748661E+01 (-0.1174859E+00)
number of electron 674.0000012 magnetization 51.3827597
augmentation part 201.0850425 magnetization 35.7025832
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.383226 electrons x Angstroem
Tr[quadrupol] -14414.473472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004296 eV
added-field ion interaction 11.225738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13581E+01 rms(broyden)= 0.13580E+01
rms(prec ) = 0.15707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6268
2.0527 0.7785 0.7785 0.6617 0.6617 0.3809 0.3809 0.1270 0.2385 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.87371219
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403014.35202566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.59593634
PAW double counting = 62337.25035613 -60720.33379907
entropy T*S EENTRO = -0.00901691
eigenvalues EBANDS = -2492.31805482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.38362650 eV
energy without entropy = -377.37460959 energy(sigma->0) = -377.38062087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.5726116E+01 (-0.1521960E+00)
number of electron 674.0000012 magnetization 49.2920145
augmentation part 200.6739688 magnetization 33.8371147
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.258433 electrons x Angstroem
Tr[quadrupol] -14415.652226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001954 eV
added-field ion interaction 5.257022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14281E+01 rms(broyden)= 0.14281E+01
rms(prec ) = 0.17472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6543
1.8975 1.0863 1.0863 0.7017 0.7017 0.4285 0.3608 0.3608 0.1270 0.2553
0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.90733862
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403070.91842820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.43468986
PAW double counting = 62284.74867517 -60665.53267136
entropy T*S EENTRO = -0.01018353
eigenvalues EBANDS = -2434.64842823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10974240 eV
energy without entropy = -383.09955886 energy(sigma->0) = -383.10634788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10829
total energy-change (2. order) :-0.3171625E+01 (-0.1409965E+00)
number of electron 674.0000012 magnetization 46.5658619
augmentation part 200.3023189 magnetization 31.1592804
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.129580 electrons x Angstroem
Tr[quadrupol] -14417.938181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000491 eV
added-field ion interaction 2.249294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10534E+01 rms(broyden)= 0.10534E+01
rms(prec ) = 0.12766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6851
1.8474 1.8474 0.9536 0.6906 0.6906 0.6597 0.3619 0.3619 0.1270 0.2631
0.2304 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90107366
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403140.71202139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19643520
PAW double counting = 62192.11452652 -60570.63122406
entropy T*S EENTRO = -0.00486014
eigenvalues EBANDS = -2365.05456220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.28136713 eV
energy without entropy = -386.27650699 energy(sigma->0) = -386.27974708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10951
total energy-change (2. order) :-0.4108972E+01 (-0.1242364E+00)
number of electron 674.0000012 magnetization 44.3925916
augmentation part 200.1237870 magnetization 29.5740996
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.055701 electrons x Angstroem
Tr[quadrupol] -14419.620052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 0.800685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75128E+00 rms(broyden)= 0.75125E+00
rms(prec ) = 0.88331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
1.9754 1.9754 1.0351 0.6688 0.6688 0.6711 0.3761 0.3761 0.4077 0.1270
0.2481 0.2377 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.45286487
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403184.73585971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.21349986
PAW double counting = 62168.26177200 -60546.13164854
entropy T*S EENTRO = -0.00315740
eigenvalues EBANDS = -2321.35707510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.39033874 eV
energy without entropy = -390.38718134 energy(sigma->0) = -390.38928628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) :-0.3016842E+01 (-0.6341083E-01)
number of electron 674.0000012 magnetization 41.0064251
augmentation part 200.2175443 magnetization 26.8664965
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.061195 electrons x Angstroem
Tr[quadrupol] -14419.310768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 2.705480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74228E+00 rms(broyden)= 0.74227E+00
rms(prec ) = 0.91335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
2.3112 2.0262 0.9265 0.9265 0.7236 0.7236 0.6543 0.3706 0.3706 0.1270
0.3270 0.2556 0.2262 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35764110
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403172.62982687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.00148072
PAW double counting = 62170.68982025 -60549.16488110
entropy T*S EENTRO = -0.00829978
eigenvalues EBANDS = -2335.56238077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.40718117 eV
energy without entropy = -393.39888139 energy(sigma->0) = -393.40441458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11709
total energy-change (2. order) :-0.4208057E+01 (-0.1528251E+00)
number of electron 674.0000012 magnetization 39.0184839
augmentation part 200.3983504 magnetization 26.3547226
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.123502 electrons x Angstroem
Tr[quadrupol] -14418.551100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000446 eV
added-field ion interaction 6.197076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85618E+00 rms(broyden)= 0.85617E+00
rms(prec ) = 0.10480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
2.4151 2.0426 1.0129 1.0129 0.7416 0.7416 0.5329 0.3665 0.3665 0.4352
0.1270 0.2887 0.2389 0.2299 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.84890046
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403140.42092640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.21593780
PAW double counting = 62090.07571090 -60468.80939854
entropy T*S EENTRO = -0.01286499
eigenvalues EBANDS = -2372.42186298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.61523847 eV
energy without entropy = -397.60237348 energy(sigma->0) = -397.61095014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.1659801E+01 (-0.5550583E-01)
number of electron 674.0000012 magnetization 36.9225257
augmentation part 200.4399295 magnetization 25.0018247
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.144185 electrons x Angstroem
Tr[quadrupol] -14418.406766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000608 eV
added-field ion interaction 7.665124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85863E+00 rms(broyden)= 0.85863E+00
rms(prec ) = 0.10621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
2.5079 2.0880 1.1398 1.1398 0.7142 0.7142 0.6150 0.6150 0.3656 0.3656
0.1270 0.3398 0.1854 0.2471 0.2471 0.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.31678635
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403131.16521821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.23356192
PAW double counting = 62035.92417141 -60414.50451326
entropy T*S EENTRO = -0.01546142
eigenvalues EBANDS = -2383.97363192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.27503985 eV
energy without entropy = -399.25957843 energy(sigma->0) = -399.26988604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.1810905E+01 (-0.5167989E-01)
number of electron 674.0000012 magnetization 32.6772616
augmentation part 200.3818316 magnetization 21.5551086
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.144558 electrons x Angstroem
Tr[quadrupol] -14418.684129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000611 eV
added-field ion interaction 8.116265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85166E+00 rms(broyden)= 0.85165E+00
rms(prec ) = 0.10533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8087
3.2882 2.2539 1.4418 1.4418 0.6906 0.6906 0.6955 0.6955 0.5125 0.3688
0.3688 0.1270 0.3073 0.2542 0.2282 0.1855 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.76792465
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403135.39833953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.03858594
PAW double counting = 61990.80193972 -60369.12788967
entropy T*S EENTRO = -0.01500937
eigenvalues EBANDS = -2381.06242181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.08594478 eV
energy without entropy = -401.07093541 energy(sigma->0) = -401.08094166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12458
total energy-change (2. order) :-0.3071755E+01 (-0.1384431E+00)
number of electron 674.0000012 magnetization 27.6615681
augmentation part 200.2227783 magnetization 18.4379421
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.093010 electrons x Angstroem
Tr[quadrupol] -14419.785787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000253 eV
added-field ion interaction 4.667047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77859E+00 rms(broyden)= 0.77858E+00
rms(prec ) = 0.93687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8528
4.1938 2.3767 1.5169 1.5169 0.6975 0.6975 0.7020 0.7020 0.6167 0.3678
0.3678 0.1270 0.3355 0.2759 0.2495 0.2279 0.1855 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.31906455
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403157.36381487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.83830135
PAW double counting = 61889.96206953 -60267.68602210
entropy T*S EENTRO = -0.02644930
eigenvalues EBANDS = -2357.11011393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.15769948 eV
energy without entropy = -404.13125018 energy(sigma->0) = -404.14888304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12686
total energy-change (2. order) :-0.2926511E+01 (-0.1275283E+00)
number of electron 674.0000012 magnetization 26.3597521
augmentation part 200.1237018 magnetization 19.3710192
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.026281 electrons x Angstroem
Tr[quadrupol] -14421.361283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.240300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66641E+00 rms(broyden)= 0.66640E+00
rms(prec ) = 0.76233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8208
4.2837 2.3967 1.5328 1.5328 0.6982 0.6982 0.7077 0.7077 0.5953 0.3677
0.3677 0.3257 0.1270 0.2614 0.2295 0.2295 0.1853 0.1853 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.41195037
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403181.07653579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.49051574
PAW double counting = 61758.89290438 -60136.04351031
entropy T*S EENTRO = -0.02715417
eigenvalues EBANDS = -2328.64164639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.08421088 eV
energy without entropy = -407.05705671 energy(sigma->0) = -407.07515949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10614
total energy-change (2. order) :-0.9479588E+00 (-0.1011592E-01)
number of electron 674.0000012 magnetization 25.9629982
augmentation part 200.0922835 magnetization 19.5685438
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.066082 electrons x Angstroem
Tr[quadrupol] -14421.786434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction -2.921518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63012E+00 rms(broyden)= 0.63012E+00
rms(prec ) = 0.71496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
4.2997 2.4016 1.5378 1.5378 0.6980 0.6980 0.7081 0.7081 0.5899 0.3678
0.3678 0.3241 0.1270 0.2619 0.2391 0.2277 0.1856 0.1918 0.1619 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.73062551
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403187.38772651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65683117
PAW double counting = 61729.64432005 -60106.68362830
entropy T*S EENTRO = -0.02657219
eigenvalues EBANDS = -2320.87528466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.03216966 eV
energy without entropy = -408.00559747 energy(sigma->0) = -408.02331226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10606
total energy-change (2. order) :-0.2829161E+00 (-0.2638235E-02)
number of electron 674.0000012 magnetization 25.7532213
augmentation part 200.0869039 magnetization 19.5604042
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.081344 electrons x Angstroem
Tr[quadrupol] -14421.948713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction -3.596296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62671E+00 rms(broyden)= 0.62671E+00
rms(prec ) = 0.71005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
4.2945 2.3993 1.5361 1.5361 0.6982 0.6982 0.7081 0.7081 0.5887 0.3678
0.3678 0.3228 0.1270 0.2601 0.2345 0.2276 0.1856 0.1915 0.2016 0.2016
0.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05578086
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403189.65963955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41092610
PAW double counting = 61722.79014888 -60099.80604402
entropy T*S EENTRO = -0.02642621
eigenvalues EBANDS = -2317.98909707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31508571 eV
energy without entropy = -408.28865950 energy(sigma->0) = -408.30627697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.1099083E+00 (-0.6706297E-03)
number of electron 674.0000012 magnetization 27.7246197
augmentation part 200.0804853 magnetization 21.6461942
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.088913 electrons x Angstroem
Tr[quadrupol] -14422.030737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000231 eV
added-field ion interaction -3.930919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62678E+00 rms(broyden)= 0.62678E+00
rms(prec ) = 0.70960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8316
4.2977 2.2669 1.8085 1.4999 1.4999 0.7051 0.7051 0.7057 0.7057 0.5585
0.5585 0.4997 0.3683 0.3683 0.1270 0.3197 0.2738 0.2515 0.2278 0.1855
0.1942 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.72112082
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403190.74457340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.31476553
PAW double counting = 61719.75635217 -60096.76298839
entropy T*S EENTRO = -0.02605655
eigenvalues EBANDS = -2316.59287944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.42499397 eV
energy without entropy = -408.39893742 energy(sigma->0) = -408.41630846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13032
total energy-change (2. order) : 0.8176525E+00 (-0.8916656E-02)
number of electron 674.0000012 magnetization 32.2871525
augmentation part 200.1027810 magnetization 25.0866948
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.021523 electrons x Angstroem
Tr[quadrupol] -14421.315177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.887343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61659E+00 rms(broyden)= 0.61659E+00
rms(prec ) = 0.70261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9623
4.5882 4.7186 2.1610 1.4298 1.4298 0.7083 0.7083 0.7847 0.7847 0.7196
0.7196 0.5951 0.3679 0.3679 0.3492 0.1270 0.2937 0.2524 0.2524 0.2278
0.1855 0.1940 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76491451
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403183.53666741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.07986724
PAW double counting = 61756.38136191 -60133.53212174
entropy T*S EENTRO = -0.02605020
eigenvalues EBANDS = -2326.64791105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.60734145 eV
energy without entropy = -407.58129125 energy(sigma->0) = -407.59865805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15843
total energy-change (2. order) : 0.1023000E+01 (-0.3143120E-01)
number of electron 674.0000012 magnetization 34.9101026
augmentation part 200.1198051 magnetization 25.3501435
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.085424 electrons x Angstroem
Tr[quadrupol] -14420.291130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction 3.521790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57867E+00 rms(broyden)= 0.57866E+00
rms(prec ) = 0.63239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9738
5.6065 4.6568 2.2004 1.4194 1.4194 0.7079 0.7079 0.8115 0.8115 0.7288
0.7288 0.5837 0.3678 0.3678 0.3444 0.1270 0.2837 0.2541 0.2541 0.2279
0.2194 0.1855 0.1937 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.17384701
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403179.13441492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.35859207
PAW double counting = 61821.65222284 -60199.02702550
entropy T*S EENTRO = -0.01028953
eigenvalues EBANDS = -2335.50653900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.58434173 eV
energy without entropy = -406.57405221 energy(sigma->0) = -406.58091189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13637
total energy-change (2. order) : 0.1184945E+00 (-0.6080823E-02)
number of electron 674.0000012 magnetization 27.9367406
augmentation part 200.1168697 magnetization 17.6579796
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.139439 electrons x Angstroem
Tr[quadrupol] -14419.657638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000569 eV
added-field ion interaction 5.748685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61813E+00 rms(broyden)= 0.61813E+00
rms(prec ) = 0.65271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
5.4106 1.8323 1.8323 2.1173 1.4220 1.4220 0.7069 0.7069 0.7991 0.7991
0.8195 0.6362 0.6362 0.3678 0.3678 0.1270 0.3468 0.3239 0.3083 0.2527
0.2485 0.2278 0.1855 0.1939 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.40038688
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403172.90999961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.67528925
PAW double counting = 61833.58989831 -60210.93953597
entropy T*S EENTRO = -0.01035887
eigenvalues EBANDS = -2344.18079252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.46584725 eV
energy without entropy = -406.45548838 energy(sigma->0) = -406.46239429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15858
total energy-change (2. order) :-0.2476948E+01 (-0.4674579E-01)
number of electron 674.0000012 magnetization 17.5715993
augmentation part 200.0660678 magnetization 9.7357928
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.040667 electrons x Angstroem
Tr[quadrupol] -14421.983022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -1.676594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56194E+00 rms(broyden)= 0.56193E+00
rms(prec ) = 0.59951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9864
7.3425 2.2888 2.2888 2.1005 1.4671 1.4671 0.7056 0.7056 0.8922 0.8922
0.6759 0.6759 0.6758 0.3677 0.3677 0.4548 0.3599 0.1270 0.3006 0.2536
0.2536 0.2278 0.1855 0.1939 0.2107 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.97562835
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403201.01650784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.07048411
PAW double counting = 61769.94972215 -60147.15773027
entropy T*S EENTRO = -0.01975431
eigenvalues EBANDS = -2308.65390301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.94279555 eV
energy without entropy = -408.92304124 energy(sigma->0) = -408.93621078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17203
total energy-change (2. order) :-0.2677278E+01 (-0.1265663E+00)
number of electron 674.0000012 magnetization 8.3327652
augmentation part 199.9137369 magnetization 5.2243037
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.349323 electrons x Angstroem
Tr[quadrupol] -14425.954464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003570 eV
added-field ion interaction -12.317099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60006E+00 rms(broyden)= 0.59998E+00
rms(prec ) = 0.61233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
9.7746 2.4998 2.4998 2.1330 1.5434 1.5434 0.9992 0.9992 0.7049 0.7049
0.6847 0.6847 0.5133 0.5133 0.3678 0.3678 0.3794 0.1270 0.3165 0.2896
0.2527 0.2473 0.2278 0.1855 0.1939 0.1660 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.33160195
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403247.46338973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62708050
PAW double counting = 61642.44301472 -60019.29006708
entropy T*S EENTRO = -0.00853080
eigenvalues EBANDS = -2252.16904844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62007360 eV
energy without entropy = -411.61154280 energy(sigma->0) = -411.61723000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16256
total energy-change (2. order) :-0.1801240E+01 (-0.5107175E-01)
number of electron 674.0000012 magnetization 8.0151281
augmentation part 199.3057312 magnetization 6.7866545
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.631691 electrons x Angstroem
Tr[quadrupol] -14429.134571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011674 eV
added-field ion interaction -18.503940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73929E+00 rms(broyden)= 0.73763E+00
rms(prec ) = 0.85193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0460
9.8576 2.5174 2.5174 2.1171 1.5260 1.5260 1.0257 1.0257 0.7048 0.7048
0.6829 0.6829 0.5159 0.5159 0.3678 0.3678 0.3761 0.0715 0.1270 0.3195
0.2906 0.2531 0.2473 0.2278 0.1939 0.1855 0.1661 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.13665763
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403275.84557273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23094591
PAW double counting = 61524.88815794 -59901.27796348
entropy T*S EENTRO = 0.02042294
eigenvalues EBANDS = -2218.48322751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42131401 eV
energy without entropy = -413.44173695 energy(sigma->0) = -413.42812166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12381
total energy-change (2. order) :-0.4373954E+00 (-0.4570929E-02)
number of electron 674.0000012 magnetization 8.1695212
augmentation part 199.1428352 magnetization 7.3381955
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.675303 electrons x Angstroem
Tr[quadrupol] -14428.756485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013341 eV
added-field ion interaction -43.959565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87044E+00 rms(broyden)= 0.87020E+00
rms(prec ) = 0.10090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0240
9.9494 2.5319 2.5319 2.1250 1.5422 1.5422 1.0003 1.0003 0.7049 0.7049
0.6876 0.6876 0.5145 0.5145 0.3678 0.3678 0.3753 0.1805 0.1805 0.1270
0.3193 0.2908 0.2531 0.2474 0.2278 0.1939 0.1855 0.1661 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.67936423
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403298.83436034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32233872
PAW double counting = 61532.42960801 -59908.86423342
entropy T*S EENTRO = 0.02221245
eigenvalues EBANDS = -2170.52290435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85870941 eV
energy without entropy = -413.88092186 energy(sigma->0) = -413.86611356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) : 0.3265523E+00 (-0.2670740E-02)
number of electron 674.0000012 magnetization 7.0988030
augmentation part 199.1765845 magnetization 6.1555213
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.623287 electrons x Angstroem
Tr[quadrupol] -14427.902197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011365 eV
added-field ion interaction -51.731402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84140E+00 rms(broyden)= 0.84139E+00
rms(prec ) = 0.97400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
10.8970 2.5701 2.5701 2.0499 1.5925 1.5925 1.0562 1.0562 0.7047 0.7047
0.6577 0.6577 0.6763 0.6763 0.4979 0.4979 0.3678 0.3678 0.3830 0.1270
0.3282 0.2959 0.2587 0.2587 0.2448 0.2278 0.1939 0.1855 0.1661 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.90950412
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403287.62202216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36070421
PAW double counting = 61540.82788142 -59917.28747140
entropy T*S EENTRO = 0.02099129
eigenvalues EBANDS = -2173.65100986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53215710 eV
energy without entropy = -413.55314839 energy(sigma->0) = -413.53915420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15798
total energy-change (2. order) : 0.4915765E-02 (-0.2768966E-01)
number of electron 674.0000012 magnetization 4.4176596
augmentation part 200.0053959 magnetization 3.3127417
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.443670 electrons x Angstroem
Tr[quadrupol] -14426.355554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005759 eV
added-field ion interaction -40.794795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45211E+00 rms(broyden)= 0.44802E+00
rms(prec ) = 0.48690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
13.5391 2.4172 2.4172 1.8945 1.7016 1.7016 1.0599 1.0599 0.7443 0.7443
0.7021 0.7021 0.5968 0.5968 0.5387 0.5387 0.3678 0.3678 0.4501 0.1270
0.3394 0.3394 0.2968 0.2519 0.2519 0.2265 0.2265 0.1939 0.1855 0.1661
0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.85171753
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403232.48516903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86488925
PAW double counting = 61573.81239801 -59950.74688572
entropy T*S EENTRO = 0.01354018
eigenvalues EBANDS = -2238.74699684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52724134 eV
energy without entropy = -413.54078152 energy(sigma->0) = -413.53175473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16045
total energy-change (2. order) :-0.8322214E+00 (-0.1711070E-01)
number of electron 674.0000012 magnetization 3.4699674
augmentation part 200.1241028 magnetization 2.9582340
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.324791 electrons x Angstroem
Tr[quadrupol] -14425.913029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003086 eV
added-field ion interaction -28.894994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49652E+00 rms(broyden)= 0.49632E+00
rms(prec ) = 0.57946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
14.5865 2.3150 2.3150 1.8527 1.8300 1.8300 1.0168 1.0168 0.7698 0.7698
0.7129 0.7129 0.5725 0.5725 0.5930 0.5930 0.3678 0.3678 0.4288 0.4288
0.3610 0.1270 0.3096 0.2906 0.2547 0.2481 0.2278 0.1855 0.1939 0.1984
0.1661 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.75419079
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403188.49400475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02184374
PAW double counting = 61604.36875055 -59981.85903457
entropy T*S EENTRO = 0.00527373
eigenvalues EBANDS = -2294.06574750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35946271 eV
energy without entropy = -414.36473644 energy(sigma->0) = -414.36122062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13677
total energy-change (2. order) :-0.2851078E-01 (-0.4320814E-02)
number of electron 674.0000012 magnetization 2.7469584
augmentation part 200.1443848 magnetization 2.5294798
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.313671 electrons x Angstroem
Tr[quadrupol] -14426.000383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002878 eV
added-field ion interaction -27.905701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50781E+00 rms(broyden)= 0.50780E+00
rms(prec ) = 0.63119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
15.8163 2.4876 2.4876 1.8471 1.8471 1.7243 1.0387 1.0387 0.9349 0.9349
0.7065 0.7065 0.5865 0.5865 0.5869 0.5869 0.5395 0.5395 0.3678 0.3678
0.3588 0.1270 0.3351 0.2987 0.2658 0.2549 0.2464 0.2278 0.1939 0.1855
0.1661 0.1773 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.74369137
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403182.94374098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10274041
PAW double counting = 61611.33541689 -59988.92882231
entropy T*S EENTRO = 0.00535823
eigenvalues EBANDS = -2300.61188239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38797349 eV
energy without entropy = -414.39333173 energy(sigma->0) = -414.38975957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14245
total energy-change (2. order) :-0.2364371E+00 (-0.8270304E-02)
number of electron 674.0000012 magnetization 2.0154686
augmentation part 200.1422683 magnetization 1.9812457
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.327763 electrons x Angstroem
Tr[quadrupol] -14426.038274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003143 eV
added-field ion interaction -29.159411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45496E+00 rms(broyden)= 0.45496E+00
rms(prec ) = 0.58950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
17.2713 2.5733 2.5733 1.9103 1.9103 1.5979 1.2054 1.2054 0.9119 0.9119
0.7055 0.7055 0.6389 0.6389 0.6320 0.6320 0.5787 0.3678 0.3678 0.4404
0.4404 0.3573 0.1270 0.3210 0.2931 0.2511 0.2511 0.2279 0.2395 0.1939
0.1855 0.1661 0.1760 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.48971727
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403181.24842414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.89366587
PAW double counting = 61626.69365996 -60004.43214022
entropy T*S EENTRO = 0.00583906
eigenvalues EBANDS = -2300.93599370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62441063 eV
energy without entropy = -414.63024969 energy(sigma->0) = -414.62635698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14104
total energy-change (2. order) :-0.3887836E+00 (-0.6254578E-02)
number of electron 674.0000012 magnetization 1.2230349
augmentation part 200.1452314 magnetization 1.3240088
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.349691 electrons x Angstroem
Tr[quadrupol] -14425.806687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003577 eV
added-field ion interaction -29.023574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36296E+00 rms(broyden)= 0.36296E+00
rms(prec ) = 0.46141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
18.9902 2.5036 2.5036 2.0600 2.0600 1.5604 1.3453 1.3453 0.8671 0.8671
0.7045 0.7045 0.6593 0.6593 0.6817 0.6817 0.6262 0.4771 0.4771 0.3678
0.3678 0.3539 0.3362 0.1270 0.2974 0.2744 0.2548 0.2464 0.2278 0.2157
0.1939 0.1855 0.1661 0.1759 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.62511991
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403169.55873393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37646126
PAW double counting = 61639.87409538 -60017.75422887
entropy T*S EENTRO = 0.00541169
eigenvalues EBANDS = -2312.49058495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01319424 eV
energy without entropy = -415.01860593 energy(sigma->0) = -415.01499814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13135
total energy-change (2. order) :-0.3311014E+00 (-0.3111764E-02)
number of electron 674.0000012 magnetization 0.5110317
augmentation part 200.1410997 magnetization 0.7121471
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.377782 electrons x Angstroem
Tr[quadrupol] -14425.585097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004175 eV
added-field ion interaction -30.227894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29833E+00 rms(broyden)= 0.29833E+00
rms(prec ) = 0.36163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
20.3427 2.4103 2.4103 2.2015 2.2015 1.5314 1.4352 1.4352 0.6598 0.6598
0.8278 0.8278 0.7041 0.7041 0.7392 0.7392 0.6478 0.4842 0.4842 0.3678
0.3678 0.1270 0.3469 0.3469 0.3036 0.3036 0.2558 0.2558 0.2465 0.2278
0.1939 0.1855 0.1661 0.1813 0.1740 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.42020159
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403160.15235373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89468805
PAW double counting = 61647.75790343 -60025.73203840
entropy T*S EENTRO = 0.00629687
eigenvalues EBANDS = -2320.44825870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34429559 eV
energy without entropy = -415.35059246 energy(sigma->0) = -415.34639455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12109
total energy-change (2. order) :-0.2963944E+00 (-0.1722330E-02)
number of electron 674.0000012 magnetization 0.5595145
augmentation part 200.1456124 magnetization 0.8842580
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.388777 electrons x Angstroem
Tr[quadrupol] -14425.342916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004422 eV
added-field ion interaction -29.947692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22958E+00 rms(broyden)= 0.22958E+00
rms(prec ) = 0.27133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
21.1710 2.3476 2.3476 2.2791 2.2791 1.4969 1.4969 1.5071 0.8273 0.8273
0.7792 0.7792 0.7044 0.7044 0.6609 0.6609 0.5653 0.5653 0.5372 0.4767
0.3678 0.3678 0.3884 0.3701 0.1270 0.3102 0.2885 0.2526 0.2486 0.2279
0.2302 0.1939 0.1855 0.1759 0.1735 0.1661 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.70015741
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403148.22946541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44731339
PAW double counting = 61658.40839504 -60036.51480531
entropy T*S EENTRO = 0.00569192
eigenvalues EBANDS = -2332.36724228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64068995 eV
energy without entropy = -415.64638187 energy(sigma->0) = -415.64258726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10386
total energy-change (2. order) :-0.1915449E+00 (-0.4190197E-03)
number of electron 674.0000012 magnetization 0.7429175
augmentation part 200.1474012 magnetization 1.0267950
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.377519 electrons x Angstroem
Tr[quadrupol] -14425.103629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004169 eV
added-field ion interaction -29.080475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21112E+00 rms(broyden)= 0.21112E+00
rms(prec ) = 0.25156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
21.7229 2.2891 2.2891 2.3035 2.3035 1.5786 1.5786 1.4755 0.9061 0.9061
0.8662 0.8662 0.7057 0.7057 0.6536 0.6536 0.6449 0.6449 0.5424 0.3678
0.3678 0.4620 0.4620 0.3588 0.1270 0.3304 0.3018 0.2851 0.2532 0.2473
0.2278 0.2339 0.1939 0.1855 0.1759 0.1733 0.1661 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.56762670
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403140.73562600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19740411
PAW double counting = 61664.31114325 -60042.47778753
entropy T*S EENTRO = 0.00514217
eigenvalues EBANDS = -2340.60940282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83223484 eV
energy without entropy = -415.83737701 energy(sigma->0) = -415.83394890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10849
total energy-change (2. order) :-0.1281697E+00 (-0.6152660E-03)
number of electron 674.0000012 magnetization 0.7137201
augmentation part 200.1593079 magnetization 0.9172472
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.352011 electrons x Angstroem
Tr[quadrupol] -14424.649196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003625 eV
added-field ion interaction -26.065327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18672E+00 rms(broyden)= 0.18672E+00
rms(prec ) = 0.22577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
22.1441 2.2580 2.2580 2.3272 2.3272 1.6206 1.5991 1.5991 1.0341 1.0341
0.9203 0.9203 0.7051 0.7051 0.6525 0.6525 0.6985 0.6985 0.6058 0.4842
0.4842 0.3678 0.3678 0.3545 0.3545 0.1270 0.3224 0.3021 0.2824 0.2530
0.2475 0.2278 0.2319 0.1939 0.1855 0.1760 0.1729 0.1661 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.58331926
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403125.68415517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97489704
PAW double counting = 61669.54322447 -60047.78876007
entropy T*S EENTRO = 0.00408135
eigenvalues EBANDS = -2358.50227667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96040450 eV
energy without entropy = -415.96448585 energy(sigma->0) = -415.96176495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11045
total energy-change (2. order) :-0.5852403E-01 (-0.6491779E-03)
number of electron 674.0000012 magnetization 0.7324087
augmentation part 200.1680317 magnetization 0.8937867
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.338255 electrons x Angstroem
Tr[quadrupol] -14424.200017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003347 eV
added-field ion interaction -24.037500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15428E+00 rms(broyden)= 0.15428E+00
rms(prec ) = 0.18466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
22.1767 2.4268 2.4268 2.2633 2.2633 1.8715 1.5642 1.5642 1.0058 1.0058
1.0024 1.0024 0.7048 0.7048 0.6536 0.6536 0.7233 0.7233 0.6072 0.4833
0.4833 0.3678 0.3678 0.4182 0.3765 0.3765 0.1270 0.3155 0.2926 0.2732
0.2532 0.2472 0.2278 0.2327 0.1939 0.1855 0.1760 0.1729 0.1661 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.61142356
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403110.97969168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79615972
PAW double counting = 61669.60843544 -60047.90095321
entropy T*S EENTRO = 0.00327651
eigenvalues EBANDS = -2375.06684416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01892853 eV
energy without entropy = -416.02220504 energy(sigma->0) = -416.02002070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10922
total energy-change (2. order) :-0.8087429E-01 (-0.6097070E-03)
number of electron 674.0000012 magnetization 0.9949417
augmentation part 200.1692132 magnetization 1.1081121
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.332218 electrons x Angstroem
Tr[quadrupol] -14423.796622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003229 eV
added-field ion interaction -22.617278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12123E+00 rms(broyden)= 0.12123E+00
rms(prec ) = 0.14116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
22.0311 2.6190 2.6190 2.2596 2.2596 2.1331 1.6203 1.6203 1.1357 1.1357
0.9433 0.9433 0.7048 0.7048 0.6545 0.6545 0.7528 0.7528 0.6086 0.6086
0.5047 0.5047 0.3678 0.3678 0.4057 0.3602 0.1270 0.3325 0.2978 0.2891
0.2723 0.2533 0.2472 0.2278 0.2316 0.1939 0.1855 0.1760 0.1730 0.1661
0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.03176433
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403098.84923684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60529111
PAW double counting = 61670.67790773 -60049.00830040
entropy T*S EENTRO = 0.00247821
eigenvalues EBANDS = -2388.46897226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09980283 eV
energy without entropy = -416.10228104 energy(sigma->0) = -416.10062890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11773
total energy-change (2. order) :-0.1555996E+00 (-0.9231642E-03)
number of electron 674.0000012 magnetization 1.3364313
augmentation part 200.1684106 magnetization 1.3373577
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.315592 electrons x Angstroem
Tr[quadrupol] -14423.122321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002914 eV
added-field ion interaction -20.543770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86019E-01 rms(broyden)= 0.86017E-01
rms(prec ) = 0.95672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
21.9715 3.0205 3.0205 2.2712 2.2712 2.3230 1.5605 1.5605 1.3329 1.3329
0.8994 0.8994 0.6545 0.6545 0.7049 0.7049 0.7781 0.7781 0.6812 0.6812
0.5631 0.4653 0.4653 0.3678 0.3678 0.3570 0.3570 0.1270 0.3205 0.3024
0.2857 0.2536 0.2565 0.2472 0.2278 0.2320 0.1939 0.1855 0.1760 0.1730
0.1661 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.10558734
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403081.79125724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31951967
PAW double counting = 61675.08994476 -60053.48420619
entropy T*S EENTRO = 0.00161850
eigenvalues EBANDS = -2407.40587451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25540238 eV
energy without entropy = -416.25702088 energy(sigma->0) = -416.25594188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12651
total energy-change (2. order) :-0.1661329E+00 (-0.1381372E-02)
number of electron 674.0000012 magnetization 0.9921749
augmentation part 200.1766967 magnetization 0.8493916
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.279083 electrons x Angstroem
Tr[quadrupol] -14422.009254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002279 eV
added-field ion interaction -16.501837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58350E-01 rms(broyden)= 0.58346E-01
rms(prec ) = 0.60134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
22.2481 3.3888 3.3888 2.3019 2.3019 2.1622 1.7331 1.7331 1.4102 1.4102
0.9118 0.9118 0.6544 0.6544 0.7049 0.7049 0.7586 0.7586 0.7301 0.7301
0.6513 0.4820 0.4820 0.3678 0.3678 0.3902 0.3532 0.3532 0.1270 0.3098
0.2968 0.2820 0.2528 0.2496 0.2466 0.2278 0.2319 0.1939 0.1855 0.1760
0.1730 0.1661 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.14815560
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403053.80029109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99083684
PAW double counting = 61683.07125701 -60061.59353706
entropy T*S EENTRO = 0.00109180
eigenvalues EBANDS = -2439.14831369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42153532 eV
energy without entropy = -416.42262712 energy(sigma->0) = -416.42189925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11841
total energy-change (2. order) :-0.8852074E-01 (-0.9068774E-03)
number of electron 674.0000012 magnetization 0.5012318
augmentation part 200.1868240 magnetization 0.3737963
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.263962 electrons x Angstroem
Tr[quadrupol] -14421.344765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002038 eV
added-field ion interaction -14.032671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58781E-01 rms(broyden)= 0.58779E-01
rms(prec ) = 0.66577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
22.5211 4.5164 3.2431 2.3161 2.3161 1.9017 1.9017 1.8004 1.4465 1.4465
0.9108 0.9108 0.6544 0.6544 0.7049 0.7049 0.7666 0.7666 0.7836 0.7275
0.7275 0.4878 0.4878 0.3678 0.3678 0.4539 0.3928 0.1270 0.3473 0.3473
0.3016 0.2949 0.2798 0.2530 0.2475 0.2278 0.2433 0.2320 0.1939 0.1855
0.1760 0.1730 0.1661 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.61756144
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403035.75559391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78261733
PAW double counting = 61686.90668402 -60065.55505065
entropy T*S EENTRO = 0.00070516
eigenvalues EBANDS = -2459.41624472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51005605 eV
energy without entropy = -416.51076121 energy(sigma->0) = -416.51029111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11390
total energy-change (2. order) :-0.3082821E-01 (-0.6165454E-03)
number of electron 674.0000012 magnetization -0.4079972
augmentation part 200.1837146 magnetization -0.4683556
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.272000 electrons x Angstroem
Tr[quadrupol] -14421.170318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002164 eV
added-field ion interaction -12.025319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58992E-01 rms(broyden)= 0.58990E-01
rms(prec ) = 0.68319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
23.1730 3.5473 2.9793 2.3532 2.3532 1.7388 1.7388 1.3421 1.3421 0.9401
0.9401 0.6144 0.6144 0.6805 0.6805 0.6800 0.6800 0.5467 0.5467 0.4756
0.4756 0.3795 0.3795 0.1254 0.3622 0.3622 0.1644 0.1662 0.1738 0.1751
0.1860 0.1939 0.3133 0.3068 0.2914 0.2711 0.2292 0.2483 0.2465 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.62478793
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403030.01973091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68715237
PAW double counting = 61689.01866932 -60067.72632159
entropy T*S EENTRO = 0.00017441
eigenvalues EBANDS = -2467.03488108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54088426 eV
energy without entropy = -416.54105867 energy(sigma->0) = -416.54094240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12305
total energy-change (2. order) :-0.2943216E-01 (-0.1004457E-02)
number of electron 674.0000012 magnetization -0.0497794
augmentation part 200.1756269 magnetization 0.1080787
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.326002 electrons x Angstroem
Tr[quadrupol] -14421.829917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003109 eV
added-field ion interaction -15.385465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49775E-01 rms(broyden)= 0.49773E-01
rms(prec ) = 0.50367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
22.9197 4.2712 3.0388 2.3048 2.3048 1.6626 1.6626 1.5427 1.5427 0.9550
0.9550 0.6134 0.6134 0.6733 0.6733 0.7287 0.7287 0.6501 0.6501 0.5034
0.5034 0.4232 0.4232 0.1265 0.3612 0.3379 0.3379 0.1646 0.1662 0.1726
0.1756 0.1860 0.1939 0.3154 0.3049 0.2904 0.2709 0.2292 0.2482 0.2441
0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.26369691
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403047.08882956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72316333
PAW double counting = 61683.95673307 -60062.60948721
entropy T*S EENTRO = 0.00138504
eigenvalues EBANDS = -2446.72624328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57031642 eV
energy without entropy = -416.57170146 energy(sigma->0) = -416.57077810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11156
total energy-change (2. order) :-0.8010208E-01 (-0.3152631E-03)
number of electron 674.0000012 magnetization 0.2313623
augmentation part 200.1650384 magnetization 0.3207821
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.321035 electrons x Angstroem
Tr[quadrupol] -14421.670570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003015 eV
added-field ion interaction -14.193229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31676E-01 rms(broyden)= 0.31675E-01
rms(prec ) = 0.33385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
22.8123 5.4745 3.0091 2.3090 2.3090 1.9421 1.6571 1.6571 1.1144 1.1144
0.9416 0.9416 0.6133 0.6133 0.6717 0.6717 0.6893 0.6893 0.5567 0.5567
0.4722 0.4722 0.4114 0.4114 0.1201 0.3516 0.3516 0.3457 0.1645 0.1662
0.1727 0.1755 0.1860 0.1939 0.3117 0.2994 0.2872 0.2702 0.2482 0.2441
0.2392 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.45602673
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403045.88039311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65840010
PAW double counting = 61690.89941158 -60069.55607460
entropy T*S EENTRO = 0.00106107
eigenvalues EBANDS = -2449.13811554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65041850 eV
energy without entropy = -416.65147956 energy(sigma->0) = -416.65077218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.7312487E-01 (-0.3234500E-03)
number of electron 674.0000012 magnetization 0.1450301
augmentation part 200.1594671 magnetization 0.1671722
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.315502 electrons x Angstroem
Tr[quadrupol] -14421.498544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002912 eV
added-field ion interaction -13.007250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28383E-01 rms(broyden)= 0.28383E-01
rms(prec ) = 0.32433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
22.9513 5.7214 3.0729 2.3158 2.3158 1.9855 1.6924 1.6924 1.1061 1.1061
0.6140 0.6140 0.9255 0.9255 0.7079 0.7079 0.6366 0.6366 0.6610 0.6610
0.4918 0.4918 0.4137 0.4137 0.1272 0.3845 0.3533 0.3533 0.1645 0.1662
0.1751 0.1739 0.1862 0.1939 0.3127 0.2964 0.2964 0.2720 0.2663 0.2292
0.2495 0.2479 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.64210928
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403043.52614812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59257338
PAW double counting = 61694.82455075 -60073.49160663
entropy T*S EENTRO = 0.00078755
eigenvalues EBANDS = -2452.67507485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72354337 eV
energy without entropy = -416.72433091 energy(sigma->0) = -416.72380588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10702
total energy-change (2. order) :-0.2855448E-01 (-0.9851335E-04)
number of electron 674.0000012 magnetization -0.0086864
augmentation part 200.1616342 magnetization 0.0148351
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.325107 electrons x Angstroem
Tr[quadrupol] -14420.851325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003092 eV
added-field ion interaction -25.043146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21945E-01 rms(broyden)= 0.21944E-01
rms(prec ) = 0.23565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
23.1368 6.1475 3.0594 2.2963 2.2963 2.2227 1.7424 1.7424 1.2066 1.2066
0.9741 0.9741 0.6228 0.6228 0.7761 0.7761 0.6922 0.6922 0.6701 0.6701
0.4817 0.4817 0.4593 0.4317 0.4317 0.1322 0.3499 0.3499 0.3151 0.3151
0.3106 0.1645 0.1661 0.1748 0.1748 0.1862 0.1939 0.2921 0.2715 0.2291
0.2580 0.2394 0.2480 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.60603247
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403042.27689978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55632617
PAW double counting = 61692.18751994 -60070.85823496
entropy T*S EENTRO = 0.00073048
eigenvalues EBANDS = -2441.87683746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75209785 eV
energy without entropy = -416.75282833 energy(sigma->0) = -416.75234134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11375
total energy-change (2. order) :-0.2288519E-01 (-0.1394825E-03)
number of electron 674.0000012 magnetization -0.1312657
augmentation part 200.1679953 magnetization -0.0935644
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.334507 electrons x Angstroem
Tr[quadrupol] -14420.443698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003273 eV
added-field ion interaction -31.755503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21598E-01 rms(broyden)= 0.21598E-01
rms(prec ) = 0.22701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
20.2397 4.9938 2.1211 2.1211 2.5622 2.3110 1.4170 1.2827 1.2827 0.7734
0.7734 0.7408 0.7408 0.7607 0.7607 0.4797 0.4797 0.5880 0.5457 0.5457
0.4212 0.4212 0.3679 0.3492 0.3492 0.1472 0.1645 0.1656 0.1733 0.1808
0.1937 0.2131 0.3142 0.2975 0.2888 0.2728 0.2359 0.2477 0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.89349432
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403040.13096134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52500212
PAW double counting = 61687.42384378 -60066.08913548
entropy T*S EENTRO = 0.00068286
eigenvalues EBANDS = -2437.30717458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77498303 eV
energy without entropy = -416.77566589 energy(sigma->0) = -416.77521065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2864077E-01 (-0.8750900E-04)
number of electron 674.0000012 magnetization 0.1055849
augmentation part 200.1734546 magnetization 0.1603166
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.343134 electrons x Angstroem
Tr[quadrupol] -14420.251611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003445 eV
added-field ion interaction -35.645844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19929E-01 rms(broyden)= 0.19928E-01
rms(prec ) = 0.20538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
19.9956 6.2578 2.5435 2.1523 2.1523 2.1581 1.8938 1.3252 1.1440 0.7762
0.7762 0.7430 0.7430 0.5097 0.5097 0.7663 0.5823 0.5823 0.6575 0.6575
0.5855 0.4032 0.4032 0.3600 0.3600 0.1495 0.1653 0.1645 0.1725 0.1778
0.1936 0.2136 0.3221 0.3026 0.2943 0.2887 0.2710 0.2353 0.2476 0.2417
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.00298250
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403039.57001413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49971279
PAW double counting = 61682.47176882 -60061.10874135
entropy T*S EENTRO = 0.00082890
eigenvalues EBANDS = -2434.00942664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80362381 eV
energy without entropy = -416.80445271 energy(sigma->0) = -416.80390011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12556
total energy-change (2. order) :-0.7005255E-01 (-0.2526585E-03)
number of electron 674.0000012 magnetization 0.1170219
augmentation part 200.1656807 magnetization 0.1157594
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.347041 electrons x Angstroem
Tr[quadrupol] -14420.260040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003523 eV
added-field ion interaction -32.945380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14396E-01 rms(broyden)= 0.14396E-01
rms(prec ) = 0.16347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
19.9719 8.1528 2.1582 2.1582 2.4962 2.3062 2.3062 1.3352 0.9186 0.9186
0.8254 0.8254 0.7997 0.7997 0.7257 0.7257 0.5048 0.5048 0.5818 0.5818
0.5898 0.4302 0.4036 0.4036 0.3600 0.3547 0.1464 0.1654 0.1645 0.1717
0.1775 0.1936 0.2136 0.3163 0.2999 0.2914 0.2816 0.2716 0.2354 0.2477
0.2413 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.70336708
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403038.86820919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44080945
PAW double counting = 61684.65907172 -60063.27287900
entropy T*S EENTRO = 0.00085056
eigenvalues EBANDS = -2437.44595226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87367636 eV
energy without entropy = -416.87452692 energy(sigma->0) = -416.87395988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.5914636E-01 (-0.1145941E-03)
number of electron 674.0000012 magnetization 0.0932646
augmentation part 200.1636502 magnetization 0.0784546
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.352655 electrons x Angstroem
Tr[quadrupol] -14420.337989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003638 eV
added-field ion interaction -30.321782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11122E-01 rms(broyden)= 0.11122E-01
rms(prec ) = 0.12408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
19.8909 9.2328 2.1569 2.1569 2.5314 2.5314 2.2119 1.3428 1.0395 1.0395
0.7712 0.7712 0.8064 0.8064 0.7549 0.7549 0.5164 0.5164 0.5787 0.5787
0.6032 0.4598 0.4360 0.4360 0.1523 0.3635 0.3563 0.3415 0.1643 0.1651
0.1714 0.1785 0.1936 0.2162 0.3162 0.2948 0.2891 0.2829 0.2714 0.2288
0.2483 0.2401 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.32685084
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403038.47869316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38624019
PAW double counting = 61683.91923428 -60062.51602176
entropy T*S EENTRO = 0.00083035
eigenvalues EBANDS = -2440.48052876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93282271 eV
energy without entropy = -416.93365307 energy(sigma->0) = -416.93309950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) :-0.2164768E-01 (-0.2355181E-04)
number of electron 674.0000012 magnetization 0.0979390
augmentation part 200.1643890 magnetization 0.0836822
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.353601 electrons x Angstroem
Tr[quadrupol] -14420.421739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003658 eV
added-field ion interaction -28.293067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88796E-02 rms(broyden)= 0.88794E-02
rms(prec ) = 0.10094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
19.6793 10.2416 2.1867 2.1867 2.5819 2.5819 2.2072 1.4713 1.1493 1.1493
0.9336 0.7717 0.7717 0.7982 0.7982 0.5369 0.5369 0.6786 0.6786 0.5874
0.5874 0.5204 0.5204 0.3772 0.3772 0.3610 0.3477 0.3245 0.1563 0.1638
0.1651 0.1721 0.1803 0.1935 0.3095 0.2978 0.2909 0.2227 0.2227 0.2694
0.2694 0.2483 0.2403 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.35554650
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403038.30044389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36639368
PAW double counting = 61683.49091871 -60062.08391024
entropy T*S EENTRO = 0.00083192
eigenvalues EBANDS = -2442.69307236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95447039 eV
energy without entropy = -416.95530232 energy(sigma->0) = -416.95474770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) :-0.1495962E-01 (-0.2365647E-04)
number of electron 674.0000012 magnetization 0.0734260
augmentation part 200.1649517 magnetization 0.0554359
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.354011 electrons x Angstroem
Tr[quadrupol] -14420.457103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003666 eV
added-field ion interaction -27.269687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79794E-02 rms(broyden)= 0.79792E-02
rms(prec ) = 0.91854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
12.8577 8.2247 2.7327 2.1909 2.1909 1.4709 1.4709 1.3551 1.3551 1.1204
0.9074 0.5513 0.5513 0.6680 0.6680 0.6842 0.6842 0.6567 0.4970 0.4970
0.5272 0.5272 0.1303 0.3638 0.3638 0.3586 0.1649 0.1649 0.1722 0.1777
0.1974 0.3140 0.3060 0.2861 0.2710 0.2710 0.2511 0.2311 0.2369 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.37891747
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403038.17413263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35394994
PAW double counting = 61683.81686585 -60062.40852170
entropy T*S EENTRO = 0.00080303
eigenvalues EBANDS = -2443.84657726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96943001 eV
energy without entropy = -416.97023304 energy(sigma->0) = -416.96969769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8820
total energy-change (2. order) :-0.3885403E-02 (-0.5966973E-05)
number of electron 674.0000012 magnetization 0.0544738
augmentation part 200.1663476 magnetization 0.0399452
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.354016 electrons x Angstroem
Tr[quadrupol] -14420.452737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003666 eV
added-field ion interaction -27.270044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63928E-02 rms(broyden)= 0.63925E-02
rms(prec ) = 0.75543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
13.1343 8.4338 2.8648 2.4438 2.2133 1.4653 1.4653 1.2841 1.2841 1.2788
1.0039 0.5753 0.5753 0.7071 0.7071 0.7034 0.7034 0.4545 0.4545 0.6193
0.5718 0.5173 0.1310 0.3773 0.3596 0.3596 0.1649 0.1649 0.1725 0.1774
0.1974 0.3364 0.3156 0.2983 0.2892 0.2724 0.2693 0.2511 0.2358 0.2358
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.37856018
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403037.95415889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35062779
PAW double counting = 61683.91613031 -60062.51023101
entropy T*S EENTRO = 0.00081798
eigenvalues EBANDS = -2444.06432705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97331542 eV
energy without entropy = -416.97413340 energy(sigma->0) = -416.97358808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8210
total energy-change (2. order) :-0.1910170E-02 (-0.5024792E-05)
number of electron 674.0000012 magnetization 0.0322512
augmentation part 200.1677222 magnetization 0.0207971
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.354049 electrons x Angstroem
Tr[quadrupol] -14420.393278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003667 eV
added-field ion interaction -28.328923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53242E-02 rms(broyden)= 0.53239E-02
rms(prec ) = 0.64919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
13.7559 8.3029 3.0408 2.4584 2.2136 1.4601 1.4601 1.4216 1.2784 1.2784
1.0432 0.6204 0.6204 0.7266 0.7266 0.7071 0.7071 0.6951 0.4494 0.4494
0.5279 0.5279 0.5016 0.1272 0.3671 0.3612 0.3612 0.1653 0.1644 0.1740
0.1782 0.1973 0.3154 0.3100 0.2942 0.2747 0.2726 0.2590 0.2509 0.2434
0.2346 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.31968079
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403037.71726823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34964125
PAW double counting = 61683.96867234 -60062.56387072
entropy T*S EENTRO = 0.00081494
eigenvalues EBANDS = -2443.24216123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97522559 eV
energy without entropy = -416.97604052 energy(sigma->0) = -416.97549723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7402
total energy-change (2. order) :-0.7912219E-03 (-0.2586503E-05)
number of electron 674.0000012 magnetization 0.0324206
augmentation part 200.1690252 magnetization 0.0250779
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.353608 electrons x Angstroem
Tr[quadrupol] -14420.337493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003658 eV
added-field ion interaction -29.348692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42554E-02 rms(broyden)= 0.42551E-02
rms(prec ) = 0.52189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
13.7903 8.4348 3.4971 2.5125 2.2247 1.4617 1.4617 1.7017 1.2538 1.2538
1.0835 0.8295 0.7378 0.7378 0.6260 0.6260 0.4871 0.4871 0.6710 0.6710
0.5688 0.5688 0.5095 0.1269 0.3775 0.3614 0.3614 0.3516 0.1653 0.1645
0.1740 0.1777 0.1980 0.3151 0.3032 0.2875 0.2319 0.2319 0.2415 0.2512
0.2499 0.2737 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.29992095
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403037.49797120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34952803
PAW double counting = 61683.96978085 -60062.56680227
entropy T*S EENTRO = 0.00082484
eigenvalues EBANDS = -2442.44056330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97601681 eV
energy without entropy = -416.97684165 energy(sigma->0) = -416.97629176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7311
total energy-change (2. order) :-0.7151859E-03 (-0.2970170E-05)
number of electron 674.0000012 magnetization 0.0370147
augmentation part 200.1698647 magnetization 0.0298130
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.353022 electrons x Angstroem
Tr[quadrupol] -14420.170289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003646 eV
added-field ion interaction -32.459883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34805E-02 rms(broyden)= 0.34801E-02
rms(prec ) = 0.42001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
13.8058 8.6390 4.0691 2.6178 2.2280 1.8044 1.4901 1.4901 1.2476 1.2476
1.0787 0.9422 0.5249 0.5249 0.7568 0.7568 0.6660 0.6660 0.7234 0.6097
0.5254 0.5254 0.5398 0.5124 0.1264 0.3724 0.3583 0.3583 0.3370 0.1648
0.1648 0.1730 0.1780 0.1976 0.3151 0.3005 0.2868 0.2720 0.2684 0.2245
0.2287 0.2514 0.2450 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.18874232
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403037.24406817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35113839
PAW double counting = 61684.21764212 -60062.81566859
entropy T*S EENTRO = 0.00083030
eigenvalues EBANDS = -2439.58461366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97673199 eV
energy without entropy = -416.97756230 energy(sigma->0) = -416.97700876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6809
total energy-change (2. order) :-0.3365641E-03 (-0.1661810E-05)
number of electron 674.0000012 magnetization 0.0335012
augmentation part 200.1702346 magnetization 0.0254306
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.352033 electrons x Angstroem
Tr[quadrupol] -14420.056328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003625 eV
added-field ion interaction -34.469611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30461E-02 rms(broyden)= 0.30457E-02
rms(prec ) = 0.35438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
11.2369 5.4644 5.4644 2.0664 2.0664 1.5391 1.5391 1.6772 1.2164 0.9807
0.9807 0.8460 0.8460 0.6563 0.6563 0.4721 0.4721 0.6625 0.6625 0.6011
0.1111 0.4236 0.3767 0.3767 0.3889 0.3561 0.1647 0.1690 0.1754 0.1754
0.3176 0.3099 0.2910 0.2809 0.2663 0.2663 0.2277 0.2277 0.2408 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.17903471
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403037.01355634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35254275
PAW double counting = 61684.45599199 -60063.05443974
entropy T*S EENTRO = 0.00083818
eigenvalues EBANDS = -2437.80674540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97706856 eV
energy without entropy = -416.97790674 energy(sigma->0) = -416.97734795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6954
total energy-change (2. order) :-0.1837141E-03 (-0.2011393E-05)
number of electron 674.0000012 magnetization 0.0290144
augmentation part 200.1709943 magnetization 0.0218082
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.350116 electrons x Angstroem
Tr[quadrupol] -14419.989825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003586 eV
added-field ion interaction -35.326527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23542E-02 rms(broyden)= 0.23536E-02
rms(prec ) = 0.26972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
11.4365 5.6555 5.6555 2.3610 1.9824 1.7896 1.4951 1.4951 1.3796 0.9530
0.9530 0.9176 0.9176 0.6686 0.6686 0.4842 0.4842 0.6843 0.6101 0.6101
0.4505 0.4505 0.1083 0.3919 0.3761 0.3761 0.1648 0.1753 0.1753 0.1684
0.3545 0.3151 0.3045 0.2218 0.2424 0.2363 0.2337 0.2794 0.2758 0.2703
0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.32215816
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403036.54369832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35382432
PAW double counting = 61684.51443073 -60063.11276991
entropy T*S EENTRO = 0.00084983
eigenvalues EBANDS = -2437.42131236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97725227 eV
energy without entropy = -416.97810210 energy(sigma->0) = -416.97753555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6559
total energy-change (2. order) :-0.1225147E-03 (-0.8585357E-06)
number of electron 674.0000012 magnetization 0.0275839
augmentation part 200.1715156 magnetization 0.0213400
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.346699 electrons x Angstroem
Tr[quadrupol] -14420.772378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003516 eV
added-field ion interaction -19.465475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31359E-02 rms(broyden)= 0.31355E-02
rms(prec ) = 0.41800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
11.6320 5.6213 5.6213 2.4209 1.9178 1.9178 1.5047 1.5047 1.5138 1.0015
1.0015 0.8651 0.8651 0.7687 0.7687 0.6824 0.6214 0.6214 0.4601 0.4601
0.6040 0.0437 0.5188 0.4157 0.3738 0.3738 0.3680 0.1648 0.1683 0.1752
0.1752 0.3376 0.3147 0.3035 0.2167 0.2291 0.2360 0.2416 0.2597 0.2807
0.2711 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.18327943
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403036.25333661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35397669
PAW double counting = 61684.46738063 -60063.06566218
entropy T*S EENTRO = 0.00086926
eigenvalues EBANDS = -2453.57314729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97737479 eV
energy without entropy = -416.97824405 energy(sigma->0) = -416.97766454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4938
total energy-change (2. order) :-0.4941074E-04 (-0.2274818E-06)
number of electron 674.0000012 magnetization 0.0273678
augmentation part 200.1716922 magnetization 0.0215404
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.346308 electrons x Angstroem
Tr[quadrupol] -14421.134811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003509 eV
added-field ion interaction -12.210815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25072E-02 rms(broyden)= 0.25069E-02
rms(prec ) = 0.32825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
11.7340 5.7712 5.7712 2.5786 2.0435 2.0435 1.7495 1.4638 1.4638 1.0189
1.0189 0.9118 0.9118 0.7804 0.7804 0.6909 0.6162 0.6162 0.6230 0.4565
0.4565 0.5208 0.0461 0.4589 0.4107 0.3739 0.3739 0.3581 0.1637 0.1659
0.1756 0.1756 0.3168 0.3138 0.2119 0.2137 0.2925 0.2809 0.2685 0.2685
0.2346 0.2506 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.43794768
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403036.09581183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35388986
PAW double counting = 61684.39846311 -60062.99647078
entropy T*S EENTRO = 0.00086629
eigenvalues EBANDS = -2460.98557381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97742420 eV
energy without entropy = -416.97829049 energy(sigma->0) = -416.97771296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.1566587E-04 (-0.6430882E-07)
number of electron 674.0000012 magnetization 0.0233107
augmentation part 200.1717275 magnetization 0.0174993
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.346493 electrons x Angstroem
Tr[quadrupol] -14421.342249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003512 eV
added-field ion interaction -8.082119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20049E-02 rms(broyden)= 0.20047E-02
rms(prec ) = 0.24649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
11.7929 5.9898 5.9898 3.1753 2.0392 2.0392 1.5316 1.5316 1.7350 0.8920
0.8920 1.0434 1.0103 1.0103 0.8626 0.4712 0.4712 0.7080 0.6111 0.6111
0.6294 0.0006 0.5183 0.4314 0.4314 0.3756 0.3615 0.3615 0.3517 0.1642
0.1741 0.1741 0.1732 0.1831 0.3134 0.3134 0.2174 0.2295 0.2419 0.2469
0.2923 0.2816 0.2665 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.56663979
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403036.01601548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35374740
PAW double counting = 61684.37182689 -60062.96967183
entropy T*S EENTRO = 0.00086103
eigenvalues EBANDS = -2465.19409294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97743986 eV
energy without entropy = -416.97830089 energy(sigma->0) = -416.97772687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6288
total energy-change (2. order) :-0.3343746E-04 (-0.4444255E-06)
number of electron 674.0000012 magnetization 0.0108539
augmentation part 200.1719330 magnetization 0.0056492
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.347040 electrons x Angstroem
Tr[quadrupol] -14421.383275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003523 eV
added-field ion interaction -7.059444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14610E-02 rms(broyden)= 0.14606E-02
rms(prec ) = 0.17659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
11.1885 7.4131 5.8087 3.0970 2.0685 2.0685 1.6928 1.1655 1.1655 1.1125
0.8897 0.8897 0.8656 0.0086 0.4498 0.4498 0.6984 0.6511 0.6511 0.5996
0.5324 0.3845 0.3845 0.4062 0.4062 0.1641 0.1699 0.1768 0.1859 0.3565
0.3565 0.2180 0.3134 0.3012 0.2925 0.2379 0.2416 0.2474 0.2741 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.58930326
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403035.70483771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35357864
PAW double counting = 61684.41575875 -60063.01379247
entropy T*S EENTRO = 0.00084844
eigenvalues EBANDS = -2466.52759751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97747330 eV
energy without entropy = -416.97832174 energy(sigma->0) = -416.97775612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6384
total energy-change (2. order) : 0.9208976E-05 (-0.4828094E-06)
number of electron 674.0000012 magnetization 0.0108539
augmentation part 200.1719330 magnetization 0.0056492
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.347148 electrons x Angstroem
Tr[quadrupol] -14421.322483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003526 eV
added-field ion interaction -8.097395 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.55135070
Ewald energy TEWEN = 353060.95863197
-Hartree energ DENC = -403035.44225155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35338294
PAW double counting = 61684.38615402 -60062.98472985
entropy T*S EENTRO = 0.00084701
eigenvalues EBANDS = -2465.75148264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97746409 eV
energy without entropy = -416.97831110 energy(sigma->0) = -416.97774643
--------------------------------------------------------------------------------------------------------
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 -73.7277 2 -73.7198 3 -73.7321 4 -73.7177 5 -73.7281
6 -73.7145 7 -73.7261 8 -73.7181 9 -73.7253 10 -73.7227
11 -73.7269 12 -73.7254 13 -73.7204 14 -73.7157 15 -73.7251
16 -73.7196 17 -74.2465 18 -74.2441 19 -74.2446 20 -74.2384
21 -74.2350 22 -74.2408 23 -74.2339 24 -74.2465 25 -74.2460
26 -74.2435 27 -74.2356 28 -74.2419 29 -74.2456 30 -74.2510
31 -74.2339 32 -74.2580 33 -74.2875 34 -74.2366 35 -74.2746
36 -74.2527 37 -74.2332 38 -74.2436 39 -74.2386 40 -74.2473
41 -74.2424 42 -74.2470 43 -74.2429 44 -74.2358 45 -74.2267
46 -74.2450 47 -74.2641 48 -74.2345 49 -73.9247 50 -73.6998
51 -73.7821 52 -73.7062 53 -73.7518 54 -73.7375 55 -73.7414
56 -73.7521 57 -73.7205 58 -73.7355 59 -73.7449 60 -73.7267
61 -73.7689 62 -73.7101 63 -73.7514 64 -73.7567 65 -40.5712
66 -40.0868 67 -39.8297 68 -39.9999 69 -77.5025 70 -76.3405
71 -77.0948 72 -76.9394 73 -95.2568
E-fermi : -0.0763 XC(G=0): -5.1474 alpha+bet : -5.3958
Fermi energy: -0.0762861665
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7669 1.00000
2 -21.6512 1.00000
3 -21.3779 1.00000
4 -20.8273 1.00000
5 -10.9705 1.00000
6 -9.6799 1.00000
7 -9.2402 1.00000
8 -8.8474 1.00000
9 -8.3227 1.00000
10 -7.8574 1.00000
11 -7.8440 1.00000
12 -7.8394 1.00000
13 -7.8347 1.00000
14 -7.8328 1.00000
15 -7.8311 1.00000
16 -7.5612 1.00000
17 -7.2104 1.00000
18 -7.1530 1.00000
19 -7.1150 1.00000
20 -7.0089 1.00000
21 -6.9187 1.00000
22 -6.9111 1.00000
23 -6.9060 1.00000
24 -6.8026 1.00000
25 -6.7673 1.00000
26 -6.7650 1.00000
27 -6.7630 1.00000
28 -6.7580 1.00000
29 -6.7549 1.00000
30 -6.7469 1.00000
31 -6.7446 1.00000
32 -6.7421 1.00000
33 -6.6705 1.00000
34 -6.3035 1.00000
35 -6.3029 1.00000
36 -6.2995 1.00000
37 -6.0159 1.00000
38 -6.0121 1.00000
39 -6.0048 1.00000
40 -6.0035 1.00000
41 -6.0009 1.00000
42 -5.9986 1.00000
43 -5.9961 1.00000
44 -5.9937 1.00000
45 -5.9922 1.00000
46 -5.9907 1.00000
47 -5.9897 1.00000
48 -5.9862 1.00000
49 -5.9855 1.00000
50 -5.9846 1.00000
51 -5.9833 1.00000
52 -5.9030 1.00000
53 -5.8995 1.00000
54 -5.8945 1.00000
55 -5.8451 1.00000
56 -5.8382 1.00000
57 -5.8336 1.00000
58 -5.8322 1.00000
59 -5.8302 1.00000
60 -5.8273 1.00000
61 -5.6651 1.00000
62 -5.6586 1.00000
63 -5.6425 1.00000
64 -5.6395 1.00000
65 -5.6367 1.00000
66 -5.6343 1.00000
67 -5.5186 1.00000
68 -5.5176 1.00000
69 -5.5144 1.00000
70 -5.5122 1.00000
71 -5.5093 1.00000
72 -5.5067 1.00000
73 -5.2304 1.00000
74 -5.1880 1.00000
75 -5.1685 1.00000
76 -5.1647 1.00000
77 -5.1623 1.00000
78 -5.1611 1.00000
79 -5.1392 1.00000
80 -5.1011 1.00000
81 -5.0735 1.00000
82 -5.0696 1.00000
83 -5.0348 1.00000
84 -5.0050 1.00000
85 -5.0030 1.00000
86 -4.9996 1.00000
87 -4.9952 1.00000
88 -4.9709 1.00000
89 -4.9662 1.00000
90 -4.9611 1.00000
91 -4.9604 1.00000
92 -4.9597 1.00000
93 -4.9578 1.00000
94 -4.9353 1.00000
95 -4.7564 1.00000
96 -4.5721 1.00000
97 -4.5555 1.00000
98 -4.5533 1.00000
99 -4.5484 1.00000
100 -4.5468 1.00000
101 -4.5291 1.00000
102 -4.5063 1.00000
103 -4.5018 1.00000
104 -4.4995 1.00000
105 -4.4966 1.00000
106 -4.4927 1.00000
107 -4.4898 1.00000
108 -4.4890 1.00000
109 -4.4849 1.00000
110 -4.4837 1.00000
111 -4.4816 1.00000
112 -4.4753 1.00000
113 -4.4203 1.00000
114 -4.3604 1.00000
115 -4.3588 1.00000
116 -4.3554 1.00000
117 -4.3528 1.00000
118 -4.3457 1.00000
119 -4.3247 1.00000
120 -4.3195 1.00000
121 -4.1125 1.00000
122 -4.0805 1.00000
123 -4.0696 1.00000
124 -4.0652 1.00000
125 -4.0603 1.00000
126 -4.0569 1.00000
127 -4.0556 1.00000
128 -4.0517 1.00000
129 -4.0240 1.00000
130 -3.9827 1.00000
131 -3.9803 1.00000
132 -3.9740 1.00000
133 -3.9362 1.00000
134 -3.9158 1.00000
135 -3.9116 1.00000
136 -3.9072 1.00000
137 -3.9039 1.00000
138 -3.9017 1.00000
139 -3.8986 1.00000
140 -3.7919 1.00000
141 -3.7694 1.00000
142 -3.7642 1.00000
143 -3.7585 1.00000
144 -3.7564 1.00000
145 -3.7544 1.00000
146 -3.7435 1.00000
147 -3.7415 1.00000
148 -3.7392 1.00000
149 -3.7374 1.00000
150 -3.6312 1.00000
151 -3.6299 1.00000
152 -3.6017 1.00000
153 -3.5353 1.00000
154 -3.5310 1.00000
155 -3.5283 1.00000
156 -3.5240 1.00000
157 -3.5173 1.00000
158 -3.5071 1.00000
159 -3.4389 1.00000
160 -3.4335 1.00000
161 -3.4306 1.00000
162 -3.2820 1.00000
163 -3.2795 1.00000
164 -3.2768 1.00000
165 -3.2747 1.00000
166 -3.2726 1.00000
167 -3.2612 1.00000
168 -3.1832 1.00000
169 -3.1813 1.00000
170 -3.1770 1.00000
171 -3.1719 1.00000
172 -3.1661 1.00000
173 -3.1597 1.00000
174 -3.1453 1.00000
175 -3.1412 1.00000
176 -3.1176 1.00000
177 -3.1075 1.00000
178 -3.0958 1.00000
179 -3.0854 1.00000
180 -3.0804 1.00000
181 -3.0794 1.00000
182 -3.0774 1.00000
183 -3.0760 1.00000
184 -3.0730 1.00000
185 -3.0702 1.00000
186 -3.0699 1.00000
187 -3.0669 1.00000
188 -3.0656 1.00000
189 -3.0622 1.00000
190 -3.0604 1.00000
191 -3.0565 1.00000
192 -3.0561 1.00000
193 -3.0525 1.00000
194 -3.0467 1.00000
195 -3.0205 1.00000
196 -2.9689 1.00000
197 -2.9504 1.00000
198 -2.9417 1.00000
199 -2.9381 1.00000
200 -2.9326 1.00000
201 -2.9297 1.00000
202 -2.9178 1.00000
203 -2.8951 1.00000
204 -2.8886 1.00000
205 -2.8722 1.00000
206 -2.8637 1.00000
207 -2.8618 1.00000
208 -2.8230 1.00000
209 -2.7970 1.00000
210 -2.7839 1.00000
211 -2.7809 1.00000
212 -2.7696 1.00000
213 -2.7605 1.00000
214 -2.7523 1.00000
215 -2.7498 1.00000
216 -2.7403 1.00000
217 -2.6244 1.00000
218 -2.4832 1.00000
219 -2.3771 1.00000
220 -2.3721 1.00000
221 -2.3713 1.00000
222 -2.3656 1.00000
223 -2.3621 1.00000
224 -2.3569 1.00000
225 -2.3109 1.00000
226 -2.3079 1.00000
227 -2.3039 1.00000
228 -2.3029 1.00000
229 -2.2957 1.00000
230 -2.2931 1.00000
231 -2.2524 1.00000
232 -2.2465 1.00000
233 -2.2443 1.00000
234 -2.1848 1.00000
235 -2.1682 1.00000
236 -2.1637 1.00000
237 -2.1067 1.00000
238 -2.1043 1.00000
239 -2.0997 1.00000
240 -2.0922 1.00000
241 -2.0903 1.00000
242 -2.0827 1.00000
243 -2.0179 1.00000
244 -2.0115 1.00000
245 -2.0094 1.00000
246 -2.0057 1.00000
247 -1.9529 1.00000
248 -1.8919 1.00000
249 -1.7343 1.00000
250 -1.7281 1.00000
251 -1.7188 1.00000
252 -1.7054 1.00000
253 -1.7023 1.00000
254 -1.6981 1.00000
255 -1.6625 1.00000
256 -1.6509 1.00000
257 -1.6446 1.00000
258 -1.6316 1.00000
259 -1.6271 1.00000
260 -1.6236 1.00000
261 -1.6206 1.00000
262 -1.6128 1.00000
263 -1.5940 1.00000
264 -1.5905 1.00000
265 -1.5890 1.00000
266 -1.5860 1.00000
267 -1.5830 1.00000
268 -1.5694 1.00000
269 -1.4280 1.00000
270 -1.4238 1.00000
271 -1.4194 1.00000
272 -1.4073 1.00000
273 -1.4026 1.00000
274 -1.3996 1.00000
275 -1.3684 1.00000
276 -1.3559 1.00000
277 -1.3516 1.00000
278 -1.3453 1.00000
279 -1.3349 1.00000
280 -1.3091 1.00000
281 -1.2988 1.00000
282 -1.2953 1.00000
283 -1.2912 1.00000
284 -1.2880 1.00000
285 -1.2686 1.00000
286 -1.2631 1.00000
287 -1.1902 1.00000
288 -1.1521 1.00000
289 -1.1418 1.00000
290 -1.1363 1.00000
291 -1.1328 1.00000
292 -1.1299 1.00000
293 -1.1265 1.00000
294 -1.1123 1.00000
295 -1.0258 1.00000
296 -1.0207 1.00000
297 -1.0194 1.00000
298 -0.8465 1.00000
299 -0.8424 1.00000
300 -0.7885 1.00000
301 -0.6294 1.00000
302 -0.6219 1.00000
303 -0.6140 1.00000
304 -0.6082 1.00000
305 -0.6068 1.00000
306 -0.6061 1.00000
307 -0.5516 1.00000
308 -0.5485 1.00000
309 -0.4941 1.00000
310 -0.4294 1.00000
311 -0.4131 1.00000
312 -0.4113 1.00000
313 -0.4065 1.00000
314 -0.3719 1.00000
315 -0.3569 1.00000
316 -0.2958 1.00000
317 -0.2779 1.00000
318 -0.2533 1.00000
319 -0.2089 1.00057
320 -0.2076 1.00065
321 -0.2053 1.00080
322 -0.1019 0.87677
323 -0.0942 0.78211
324 -0.0452 0.07070
325 -0.0428 0.05111
326 -0.0421 0.04559
327 -0.0405 0.03459
328 -0.0385 0.02197
329 -0.0350 0.00368
330 -0.0320 -0.00875
331 -0.0308 -0.01310
332 -0.0258 -0.02611
333 -0.0237 -0.02972
334 -0.0193 -0.03421
335 -0.0080 -0.03292
336 0.0234 -0.00818
337 0.0247 -0.00751
338 0.0269 -0.00645
339 0.1539 -0.00000
340 0.1761 -0.00000
341 0.1881 -0.00000
342 0.1923 -0.00000
343 0.2023 -0.00000
344 0.2046 -0.00000
345 0.2052 -0.00000
346 0.2170 -0.00000
347 0.2215 -0.00000
348 0.2227 -0.00000
349 0.2264 -0.00000
350 0.2276 -0.00000
351 0.2301 -0.00000
352 0.2721 -0.00000
353 0.3354 -0.00000
354 0.4434 -0.00000
355 0.4969 -0.00000
356 0.5003 -0.00000
357 0.5085 -0.00000
358 0.5369 -0.00000
359 0.5374 -0.00000
360 0.5386 -0.00000
361 0.6117 -0.00000
362 0.8654 -0.00000
363 0.8700 -0.00000
364 0.9140 -0.00000
365 1.9873 0.00000
366 1.9893 0.00000
367 1.9909 0.00000
368 1.9923 0.00000
369 1.9937 0.00000
370 1.9949 0.00000
371 2.2185 0.00000
372 2.2625 0.00000
373 2.2790 0.00000
374 2.3020 0.00000
375 2.3139 0.00000
376 2.3219 0.00000
377 2.3289 0.00000
378 2.3361 0.00000
379 2.4509 0.00000
380 2.5108 0.00000
381 2.5208 0.00000
382 2.5268 0.00000
383 2.5299 0.00000
384 2.5538 0.00000
385 2.5849 0.00000
386 2.6554 0.00000
387 2.6679 0.00000
388 2.6741 0.00000
389 2.9991 0.00000
390 3.0040 0.00000
391 3.0175 0.00000
392 3.5855 0.00000
393 3.6151 0.00000
394 3.6256 0.00000
395 3.6462 0.00000
396 3.6883 0.00000
397 3.7232 0.00000
398 4.2123 0.00000
399 4.4272 0.00000
400 4.4686 0.00000
401 4.5733 0.00000
402 4.6085 0.00000
403 4.6415 0.00000
404 4.7611 0.00000
405 4.8549 0.00000
406 5.2088 0.00000
407 5.3072 0.00000
408 5.3168 0.00000
409 5.4671 0.00000
410 5.4714 0.00000
411 5.5024 0.00000
412 5.5226 0.00000
413 5.5625 0.00000
414 5.5906 0.00000
415 5.7776 0.00000
416 5.8673 0.00000
417 5.9214 0.00000
418 5.9493 0.00000
419 5.9886 0.00000
420 6.0073 0.00000
421 6.0595 0.00000
422 6.0795 0.00000
423 6.1538 0.00000
424 6.2610 0.00000
425 6.3547 0.00000
426 6.3990 0.00000
427 6.4439 0.00000
428 6.5108 0.00000
429 6.5532 0.00000
430 6.6066 0.00000
431 6.6551 0.00000
432 6.7284 0.00000
433 6.8175 0.00000
434 6.8313 0.00000
435 6.8447 0.00000
436 6.9284 0.00000
437 6.9892 0.00000
438 7.1064 0.00000
439 7.1753 0.00000
440 7.2144 0.00000
441 7.2958 0.00000
442 7.3007 0.00000
443 7.3134 0.00000
444 7.3320 0.00000
445 7.3547 0.00000
446 7.4007 0.00000
447 7.5456 0.00000
448 10.5918 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.7668 1.00000
2 -21.6511 1.00000
3 -21.3779 1.00000
4 -20.8272 1.00000
5 -10.9705 1.00000
6 -9.4370 1.00000
7 -9.2397 1.00000
8 -8.8477 1.00000
9 -8.7548 1.00000
10 -8.1487 1.00000
11 -8.1421 1.00000
12 -8.0833 1.00000
13 -7.5788 1.00000
14 -7.4301 1.00000
15 -7.2554 1.00000
16 -7.2530 1.00000
17 -7.1266 1.00000
18 -7.1136 1.00000
19 -7.0107 1.00000
20 -6.9708 1.00000
21 -6.9234 1.00000
22 -6.9184 1.00000
23 -6.9155 1.00000
24 -6.9079 1.00000
25 -6.7734 1.00000
26 -6.7392 1.00000
27 -6.6991 1.00000
28 -6.6757 1.00000
29 -6.5799 1.00000
30 -6.5787 1.00000
31 -6.5427 1.00000
32 -6.5143 1.00000
33 -6.5089 1.00000
34 -6.4126 1.00000
35 -6.4056 1.00000
36 -6.3785 1.00000
37 -6.3005 1.00000
38 -6.2937 1.00000
39 -6.2870 1.00000
40 -6.1889 1.00000
41 -6.1786 1.00000
42 -6.1774 1.00000
43 -6.1534 1.00000
44 -6.1498 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72498
E6 (eV) : -19.9479
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 388742.04714387903.31662************ -383.82364 -7.94566 131.42047
Hartree398984.97531398320.78833************ -236.40596 -3.25831 136.33896
E(xc) -2990.24720 -2990.86158 -3010.06819 -0.53403 0.02800 -0.04838
Local ************************805664.06663 597.90763 18.18359 -262.63178
n-local 308.26060 308.16889 243.70399 -0.42688 -0.64914 -1.07690
augment 3335.48382 3336.32256 3451.69589 0.82441 -0.85933 -0.61667
Kinetic 9844.34924 9851.36496 10185.46556 22.34839 -6.32822 -4.20739
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68821 -39.62181 -26.68819 0.02273 0.00807 -0.02732
-------------------------------------------------------------------------------------
Total -67.19713 -68.75246 3.07716 -0.08736 -0.82100 -0.84900
in kB -34.81194 -35.61769 1.59414 -0.04526 -0.42533 -0.43983
external pressure = -22.95 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.968E+00 -.189E+01 0.106E+04 -.988E+00 0.188E+01 -.106E+04 0.123E-01 0.963E-02 -.378E+00 0.381E-02 0.119E-02 -.383E-01
-.183E+01 0.224E+00 0.107E+04 0.184E+01 -.205E+00 -.107E+04 -.285E-01 -.113E-01 -.379E+00 0.484E-02 -.429E-02 -.360E-01
-.317E+01 -.308E+01 0.106E+04 0.317E+01 0.310E+01 -.106E+04 0.839E-02 -.145E-01 -.416E+00 -.176E-02 0.555E-02 -.352E-01
0.512E+01 0.118E+01 0.106E+04 -.510E+01 -.118E+01 -.106E+04 -.239E-01 0.117E-02 -.382E+00 0.215E-02 -.450E-02 -.375E-01
0.556E-01 0.163E+01 0.106E+04 -.767E-01 -.162E+01 -.106E+04 0.297E-01 -.189E-01 -.372E+00 -.357E-02 0.438E-02 -.397E-01
0.428E+01 0.536E+01 0.106E+04 -.419E+01 -.531E+01 -.106E+04 -.666E-01 -.502E-01 -.465E+00 -.403E-02 -.203E-02 -.382E-01
0.139E-01 -.165E+01 0.107E+04 0.717E-02 0.170E+01 -.107E+04 -.960E-02 -.526E-01 -.331E+00 -.201E-02 0.593E-02 -.371E-01
0.110E+01 0.253E+01 0.106E+04 -.992E+00 -.248E+01 -.106E+04 -.115E+00 -.623E-01 -.491E+00 0.428E-02 -.409E-02 -.382E-01
-.541E+01 0.320E+00 0.107E+04 0.540E+01 -.272E+00 -.107E+04 0.281E-01 -.623E-01 -.400E+00 -.242E-02 -.372E-03 -.340E-01
-.990E+00 -.668E+01 0.107E+04 0.102E+01 0.663E+01 -.107E+04 -.193E-01 0.444E-01 -.441E+00 -.340E-02 0.542E-02 -.334E-01
0.221E+01 0.559E+00 0.107E+04 -.223E+01 -.571E+00 -.107E+04 0.394E-01 0.693E-02 -.333E+00 -.458E-02 -.123E-02 -.346E-01
0.310E+01 -.506E+01 0.107E+04 -.312E+01 0.501E+01 -.107E+04 0.106E-01 0.554E-01 -.387E+00 0.135E-02 0.148E-02 -.368E-01
-.419E+01 0.386E+01 0.107E+04 0.415E+01 -.382E+01 -.107E+04 0.385E-01 -.370E-01 -.448E+00 0.457E-02 -.487E-02 -.377E-01
0.111E+00 0.647E+00 0.106E+04 -.139E+00 -.638E+00 -.106E+04 0.203E-01 -.532E-02 -.417E+00 0.257E-02 -.115E-02 -.400E-01
-.869E+00 0.668E+01 0.107E+04 0.806E+00 -.668E+01 -.107E+04 0.804E-01 -.312E-02 -.362E+00 -.487E-02 -.228E-02 -.383E-01
-.337E+00 -.387E+01 0.106E+04 0.354E+00 0.383E+01 -.106E+04 -.209E-01 0.591E-01 -.440E+00 0.300E-02 0.842E-03 -.376E-01
0.136E+02 0.209E+02 -.750E+03 -.135E+02 -.208E+02 0.750E+03 -.116E+00 -.907E-01 0.500E-01 -.527E-02 0.649E-03 -.489E-01
0.176E+02 -.659E+01 -.743E+03 -.176E+02 0.658E+01 0.743E+03 -.548E-02 0.316E-02 0.265E+00 0.202E-02 -.155E-02 -.481E-01
0.138E+02 0.114E+02 -.784E+03 -.137E+02 -.113E+02 0.783E+03 -.127E+00 -.510E-01 0.154E+00 0.106E-02 -.343E-02 -.486E-01
0.350E+01 -.393E+01 -.767E+03 -.355E+01 0.391E+01 0.767E+03 0.468E-01 0.253E-01 0.391E+00 0.299E-02 -.386E-02 -.478E-01
0.209E+01 0.165E+02 -.774E+03 -.205E+01 -.165E+02 0.773E+03 -.525E-01 -.121E-01 0.380E+00 -.158E-02 0.134E-02 -.497E-01
-.353E+01 -.473E+01 -.779E+03 0.354E+01 0.474E+01 0.778E+03 0.267E-02 -.109E-01 0.419E+00 -.195E-02 0.200E-02 -.490E-01
0.431E+01 0.774E+01 -.776E+03 -.432E+01 -.779E+01 0.776E+03 0.165E-01 0.526E-01 0.417E+00 -.521E-02 0.352E-02 -.503E-01
0.773E+01 -.676E+01 -.770E+03 -.772E+01 0.681E+01 0.770E+03 -.172E-01 -.413E-01 0.421E+00 0.461E-02 -.577E-03 -.498E-01
-.180E+02 -.923E+01 -.759E+03 0.179E+02 0.920E+01 0.759E+03 0.733E-01 0.325E-01 0.304E+00 -.717E-03 -.169E-03 -.473E-01
-.143E+02 0.164E+02 -.742E+03 0.143E+02 -.164E+02 0.741E+03 0.199E-02 0.184E-01 0.319E+00 -.504E-03 -.435E-03 -.479E-01
-.409E+01 -.133E+02 -.726E+03 0.417E+01 0.133E+02 0.726E+03 -.695E-01 0.228E-01 0.182E+00 -.432E-02 0.239E-02 -.479E-01
-.111E+02 0.676E+01 -.768E+03 0.111E+02 -.682E+01 0.768E+03 0.390E-01 0.405E-01 0.455E+00 0.472E-02 -.346E-02 -.484E-01
-.789E+01 -.177E+02 -.766E+03 0.787E+01 0.177E+02 0.766E+03 0.198E-01 0.376E-01 0.433E+00 -.432E-02 0.447E-02 -.492E-01
-.205E+01 -.207E+01 -.779E+03 0.203E+01 0.208E+01 0.779E+03 0.411E-01 0.160E-03 0.403E+00 0.216E-02 0.231E-03 -.503E-01
0.361E+01 -.209E+02 -.758E+03 -.364E+01 0.210E+02 0.758E+03 0.175E-01 -.564E-02 0.392E+00 0.166E-02 0.801E-03 -.490E-01
-.462E+01 0.640E+01 -.778E+03 0.462E+01 -.637E+01 0.778E+03 0.183E-01 -.346E-01 0.381E+00 0.463E-02 -.191E-02 -.495E-01
0.581E+01 0.578E+02 -.237E+04 -.614E+01 -.585E+02 0.237E+04 0.321E+00 0.790E+00 0.284E+01 -.556E-02 0.131E-03 -.443E-01
0.273E+02 0.717E+02 -.259E+04 -.274E+02 -.720E+02 0.259E+04 -.920E-02 0.288E+00 0.967E+00 -.617E-02 0.115E-02 -.375E-01
0.815E+02 0.600E+02 -.250E+04 -.822E+02 -.607E+02 0.250E+04 0.620E+00 0.756E+00 0.267E+01 -.345E-02 -.192E-02 -.377E-01
-.211E+02 0.741E+02 -.259E+04 0.212E+02 -.743E+02 0.259E+04 -.955E-01 0.106E+00 0.618E+00 0.179E-02 -.270E-02 -.379E-01
0.259E+02 -.915E+02 -.247E+04 -.256E+02 0.924E+02 0.246E+04 -.349E+00 -.877E+00 0.143E+01 -.246E-02 0.155E-02 -.400E-01
0.967E+01 -.247E+02 -.263E+04 -.974E+01 0.247E+02 0.262E+04 0.758E-01 -.496E-01 0.848E+00 0.313E-02 -.985E-03 -.358E-01
0.524E+02 -.368E+02 -.257E+04 -.528E+02 0.371E+02 0.257E+04 0.300E+00 -.218E+00 0.105E+01 0.244E-02 -.278E-02 -.346E-01
0.715E+01 0.966E+01 -.264E+04 -.716E+01 -.965E+01 0.264E+04 0.237E-02 -.991E-02 0.958E+00 0.770E-03 -.186E-03 -.332E-01
0.180E+02 0.233E+02 -.263E+04 -.181E+02 -.235E+02 0.263E+04 0.595E-01 0.200E+00 0.103E+01 -.550E-03 0.130E-02 -.359E-01
0.640E+01 0.139E+02 -.262E+04 -.655E+01 -.139E+02 0.262E+04 0.160E+00 0.233E-01 0.104E+01 0.389E-02 -.336E-02 -.354E-01
-.250E+02 0.210E+02 -.263E+04 0.250E+02 -.210E+02 0.263E+04 0.502E-01 0.179E-01 0.931E+00 0.498E-02 -.117E-02 -.369E-01
-.843E+02 0.225E+02 -.254E+04 0.847E+02 -.226E+02 0.254E+04 -.315E+00 0.693E-01 0.553E+00 0.526E-02 -.186E-02 -.402E-01
-.127E+02 -.206E+02 -.263E+04 0.127E+02 0.206E+02 0.263E+04 0.184E-01 0.711E-01 0.943E+00 -.371E-02 0.445E-02 -.352E-01
-.515E+02 -.888E+02 -.252E+04 0.519E+02 0.891E+02 0.252E+04 -.314E+00 -.229E+00 0.660E-01 -.215E-02 0.452E-02 -.408E-01
-.443E+01 -.533E+02 -.262E+04 0.450E+01 0.533E+02 0.262E+04 -.784E-01 0.342E-01 0.902E+00 -.205E-03 0.302E-02 -.372E-01
-.344E+02 -.309E+02 -.262E+04 0.343E+02 0.309E+02 0.262E+04 0.143E+00 0.641E-01 0.935E+00 0.243E-02 -.117E-02 -.342E-01
-.600E+02 0.726E+02 -.294E+03 0.639E+02 -.770E+02 0.294E+03 -.478E+01 0.533E+01 -.528E+00 0.840E-03 -.896E-03 -.567E-02
-.551E+02 -.725E+02 -.293E+03 0.575E+02 0.762E+02 0.292E+03 -.366E+01 -.500E+01 0.625E+00 0.629E-03 0.170E-02 -.435E-02
-.376E+02 0.246E+02 -.313E+03 0.453E+02 -.270E+02 0.314E+03 -.762E+01 0.248E+01 -.138E+01 -.239E-02 0.340E-03 -.403E-02
0.213E+02 -.935E+02 -.318E+03 -.217E+02 0.101E+03 0.319E+03 0.242E+00 -.797E+01 -.103E+01 -.144E-02 0.755E-03 -.242E-02
-.238E+01 0.991E+01 -.174E+04 -.341E+02 -.857E+01 0.175E+04 0.385E+02 -.141E+01 -.254E+01 -.166E-02 0.407E-02 -.345E-01
0.179E+03 0.156E+02 -.185E+04 -.213E+03 -.417E+02 0.184E+04 0.344E+02 0.261E+02 0.707E+01 -.108E-01 0.157E-02 -.163E-01
-.318E+03 0.498E+02 -.156E+04 0.366E+03 -.509E+02 0.155E+04 -.480E+02 0.134E+01 0.116E+02 0.299E-01 -.267E-03 -.125E-01
0.156E+03 -.225E+03 -.159E+04 -.184E+03 0.264E+03 0.159E+04 0.287E+02 -.392E+02 0.143E+01 -.183E-01 0.254E-01 -.499E-02
0.744E+02 0.219E+03 -.164E+04 -.782E+02 -.226E+03 0.164E+04 0.295E+01 0.792E+01 -.275E+01 -.241E-02 -.456E-02 -.214E-02
-----------------------------------------------------------------------------------------------
-.413E+02 0.951E+01 -.106E+02 0.597E-12 -.398E-12 0.193E-10 0.413E+02 -.954E+01 0.128E+02 -.516E-02 0.281E-01 -.214E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01589 6.37221 0.01942 -0.001797 -0.000808 0.001773
9.63085 8.77078 0.01456 -0.001526 0.005200 -0.007848
8.24630 6.37222 0.02196 0.002798 0.004607 -0.000511
6.85952 8.77204 0.01729 -0.002379 0.001905 0.001693
12.40361 3.96928 0.02168 -0.001141 0.000462 -0.001350
11.01788 1.57003 0.02170 0.003716 -0.002380 0.017306
9.63169 3.97090 0.01850 0.002604 0.000703 0.008980
2.70203 1.57238 0.02006 0.009095 0.002463 0.004551
15.17475 8.77223 0.02173 -0.002548 0.001377 -0.005233
13.78721 6.37163 0.02013 -0.006128 0.000014 -0.008989
12.40219 8.77103 0.01856 -0.000606 -0.001290 -0.002656
5.47414 6.37183 0.02192 -0.002016 0.005940 -0.013122
8.24587 1.56905 0.02060 0.000915 -0.004729 0.010055
6.86005 3.97035 0.02127 0.001370 -0.003088 -0.016589
5.47285 1.56957 0.02216 -0.006263 -0.002888 0.008850
4.08703 3.96998 0.02084 -0.003297 -0.004450 0.006459
12.40211 7.16786 2.31490 -0.004111 -0.000005 -0.012471
11.01791 4.76818 2.31415 -0.004871 0.002963 -0.004797
9.63163 7.16950 2.31911 0.007476 0.001253 -0.017688
13.79196 4.76708 2.31971 -0.005060 -0.000892 -0.020293
11.01646 9.56933 2.31493 0.004959 -0.002982 -0.008357
4.09190 2.37282 2.32591 0.019472 -0.001286 0.021898
8.24754 9.57192 2.30970 0.009390 -0.001051 -0.006034
12.41232 2.37252 2.32484 0.001912 -0.011271 -0.018775
8.24454 4.76872 2.31676 0.017393 -0.014568 -0.028551
6.86085 7.16798 2.31680 0.005981 0.005230 -0.043904
5.47357 4.76776 2.31645 0.009749 -0.006155 -0.039449
15.17423 7.16549 2.31404 -0.006830 0.006338 -0.033605
9.63225 2.36918 2.31704 0.000795 -0.003131 -0.012108
13.78794 9.57048 2.31766 -0.005136 0.001958 -0.008022
6.85623 2.37053 2.31793 0.012812 -0.005222 -0.008817
16.56211 9.56830 2.31787 -0.001099 0.017939 -0.018805
5.47708 3.16679 4.58444 0.021357 0.013715 -0.003592
4.08783 5.56603 4.56726 0.000846 -0.000751 -0.057491
2.71312 3.16663 4.59613 -0.004106 -0.001099 -0.031504
12.39776 5.56088 4.56911 -0.000812 0.002089 -0.023487
6.86239 0.76607 4.57756 -0.017414 -0.004451 -0.014420
11.01783 7.96491 4.57230 0.004293 0.003809 -0.019909
4.08777 0.76074 4.57310 -0.001463 0.002924 -0.008673
13.79006 7.97056 4.56644 0.003923 0.006911 -0.027260
9.62998 5.56001 4.57912 0.024878 0.000730 -0.056974
8.25037 3.15768 4.56971 0.015658 -0.013245 -0.053237
6.86835 5.56538 4.56622 0.001617 0.032946 -0.102000
11.01989 3.16090 4.57210 0.027252 -0.018995 -0.044332
8.24436 7.96645 4.57111 -0.000249 0.042803 -0.062971
1.31657 0.76578 4.57203 0.020217 0.008212 -0.000097
5.47387 7.97191 4.56638 -0.002491 0.042576 -0.068470
9.63168 0.76678 4.57742 0.019310 0.000345 -0.024120
6.86404 3.94837 6.82462 -0.017016 0.062599 -0.011791
5.47119 1.54323 6.87073 -0.025817 -0.025030 0.048726
4.07323 3.97284 6.87881 -0.053784 0.025613 0.047102
8.25097 1.55096 6.88879 0.000815 -0.014114 -0.032979
5.48711 6.38907 6.81878 -0.027027 0.061405 -0.058411
15.17174 8.76525 6.87301 0.012110 0.006158 0.028074
13.77035 6.37376 6.84034 -0.000479 0.022588 0.019491
12.40101 8.76116 6.86888 -0.004815 -0.001719 0.040277
2.69971 1.54825 6.87168 0.003938 0.021763 0.050065
12.39275 3.95789 6.87211 0.016979 0.013937 0.037746
11.01705 1.55601 6.87090 0.019713 0.001015 0.044927
9.64874 3.95472 6.87192 0.060751 0.008330 -0.074619
9.63085 8.75424 6.86944 0.020582 0.049641 0.039774
8.26557 6.37386 6.87706 0.059931 0.088414 -0.091345
6.86631 8.76270 6.86982 -0.005995 0.038921 0.030532
11.01195 6.35665 6.87206 0.040704 0.026165 0.038956
8.03698 3.70540 9.24882 -0.871416 0.882025 -0.437735
7.98022 5.28375 9.06099 -1.263086 -1.284393 -0.045287
5.52888 4.65295 9.41050 0.052790 0.073721 -0.054777
4.60107 5.90115 9.36482 -0.103586 -0.234175 -0.098271
7.34940 4.45148 9.17176 2.042345 -0.070711 -0.408566
4.60249 4.92630 9.24072 -0.264619 -0.019382 0.369018
8.80437 4.04313 11.28384 0.309964 0.191208 0.412280
6.58750 5.24593 11.59862 0.719147 -0.535393 0.523048
7.40120 4.02863 11.64810 -0.890574 0.500738 0.438710
-----------------------------------------------------------------------------------
total drift: 0.000836 -0.001111 0.000968
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7024442923 eV
energy without entropy= -454.7032912978 energy(sigma->0) = -454.70272663
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.202 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.203 7.791
14 0.376 0.213 7.202 7.791
15 0.375 0.214 7.202 7.790
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.197 7.835
20 0.365 0.273 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.835
24 0.365 0.273 7.196 7.834
25 0.366 0.274 7.197 7.836
26 0.366 0.274 7.198 7.837
27 0.365 0.274 7.199 7.838
28 0.365 0.274 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.195 7.834
33 0.367 0.277 7.190 7.834
34 0.366 0.274 7.200 7.841
35 0.366 0.275 7.192 7.832
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.274 7.198 7.838
41 0.366 0.273 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.367 0.276 7.200 7.842
44 0.366 0.274 7.199 7.839
45 0.365 0.272 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.196 7.839
48 0.366 0.273 7.199 7.838
49 0.363 0.230 7.204 7.797
50 0.374 0.213 7.209 7.796
51 0.357 0.214 7.205 7.775
52 0.375 0.215 7.208 7.798
53 0.374 0.218 7.221 7.813
54 0.376 0.216 7.203 7.794
55 0.377 0.216 7.209 7.802
56 0.377 0.217 7.201 7.794
57 0.375 0.214 7.205 7.793
58 0.375 0.215 7.204 7.794
59 0.376 0.216 7.201 7.794
60 0.377 0.218 7.213 7.808
61 0.377 0.218 7.199 7.794
62 0.380 0.219 7.218 7.817
63 0.376 0.217 7.201 7.795
64 0.377 0.218 7.201 7.795
65 1.113 0.585 0.325 2.024
66 1.067 0.542 0.294 1.903
67 1.169 0.673 0.354 2.196
68 1.166 0.620 0.346 2.132
69 0.150 0.633 0.000 0.782
70 0.147 0.639 0.000 0.786
71 0.155 0.624 0.000 0.779
72 0.155 0.621 0.000 0.777
73 0.522 0.693 0.110 1.325
--------------------------------------------------
tot 29.33 21.27 462.28 512.89
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 -0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 -0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 -0.000 -0.000 0.000 0.000
57 -0.000 -0.000 0.000 0.000
58 -0.000 -0.000 0.000 0.000
59 -0.000 -0.000 0.000 0.000
60 -0.000 -0.000 0.000 0.000
61 -0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 0.000 -0.000 -0.000 0.000
66 0.000 -0.000 -0.000 -0.000
67 0.000 0.000 -0.000 0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 -0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.01 0.01
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6459.787
User time (sec): 5104.152
System time (sec): 1355.635
Elapsed time (sec): 6464.636
Maximum memory used (kb): 212492.
Average memory used (kb): N/A
Minor page faults: 272016
Major page faults: 0
Voluntary context switches: 3434