./iterations/neb0_image02_iter25_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 09:35:25
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.914 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80
26 2.81
5 0.912 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80
20 2.80
6 0.912 0.164 0.001- 5 2.77 8 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 14 2.77 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 32 2.80 30 2.80
28 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.81
11 0.662 0.914 0.001- 1 2.77 10 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.662 0.164 0.001- 9 2.77 6 2.77 11 2.77 14 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.81
14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.412 0.164 0.001- 11 2.77 16 2.77 8 2.77 2 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 20 2.80 27 2.80
22 2.80
17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.746 0.497 0.080- 36 2.76 17 2.77 44 2.77 41 2.77 29 2.77 24 2.77 19 2.77 20 2.77
25 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 26 2.77 25 2.77 41 2.77 23 2.77
18 2.77 3 2.80 1 2.80 2 2.81
20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.81
21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 19 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.245 0.247 0.080- 31 2.76 33 2.76 24 2.77 27 2.77 39 2.77 20 2.77 35 2.77 21 2.77
23 2.77 16 2.80 15 2.80 8 2.81
23 0.246 0.997 0.080- 39 2.77 46 2.77 21 2.77 24 2.77 32 2.77 19 2.77 45 2.77 22 2.77
26 2.78 8 2.80 2 2.80 4 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.497 0.080- 43 2.76 41 2.77 26 2.77 42 2.77 27 2.77 31 2.77 19 2.77 29 2.77
18 2.78 14 2.80 3 2.80 7 2.80
26 0.246 0.747 0.080- 47 2.76 45 2.76 43 2.77 25 2.77 32 2.77 19 2.77 27 2.77 28 2.77
23 2.78 12 2.80 3 2.80 4 2.81
27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77
33 2.77 14 2.80 16 2.80 12 2.80
28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 37 2.77 25 2.77 21 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 30 2.77 29 2.77 28 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.330 0.158- 49 2.76 35 2.76 22 2.76 31 2.77 43 2.77 34 2.77 27 2.77 37 2.77
42 2.77 39 2.78 50 2.80 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 47 2.77 40 2.77 36 2.78
53 2.78 43 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 24 2.78 51 2.78 46 2.78
20 2.78 44 2.78 58 2.79 57 2.79
36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 55 2.77 35 2.77
34 2.78 40 2.78 64 2.80 58 2.80
37 0.579 0.080 0.157- 30 2.76 42 2.77 48 2.77 40 2.77 31 2.77 21 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78
41 2.78 61 2.79 56 2.79 64 2.80
39 0.329 0.079 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 57 2.80 61 2.80
40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77
55 2.78 36 2.78 56 2.80 54 2.80
41 0.579 0.579 0.158- 43 2.76 25 2.77 36 2.77 42 2.77 18 2.77 44 2.77 19 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.80
42 0.580 0.329 0.157- 29 2.76 49 2.76 31 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.77 33 2.77 60 2.81 52 2.82
43 0.330 0.579 0.157- 25 2.76 41 2.76 27 2.76 26 2.77 53 2.77 45 2.77 33 2.77 42 2.77
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 58 2.79 60 2.80 59 2.80
45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 47 2.77 46 2.77 23 2.77 38 2.77
41 2.78 63 2.79 61 2.79 62 2.82
46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.079 0.830 0.157- 53 2.75 32 2.76 26 2.76 28 2.76 46 2.77 40 2.77 45 2.77 48 2.77
34 2.77 43 2.78 63 2.80 54 2.80
48 0.829 0.080 0.158- 42 2.76 30 2.77 37 2.77 44 2.77 32 2.77 40 2.77 29 2.77 47 2.77
46 2.77 59 2.79 54 2.80 52 2.81
49 0.414 0.411 0.235- 65 2.69 33 2.76 42 2.76 52 2.76 60 2.78 50 2.78 43 2.78 62 2.79
51 2.79 53 2.80
50 0.413 0.161 0.236- 56 2.76 61 2.77 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 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81
34 2.81
52 0.663 0.162 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.81 37 2.81
42 2.82
53 0.163 0.665 0.235- 63 2.74 68 2.75 47 2.75 54 2.76 43 2.77 62 2.77 34 2.78 51 2.80
49 2.80 55 2.81
54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80
47 2.80
55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.77 51 2.78 40 2.78 58 2.78 34 2.79
53 2.81
56 0.662 0.912 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.78 38 2.79 37 2.80
40 2.80
57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.79
39 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79
36 2.80
59 0.913 0.162 0.236- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.664 0.412 0.237- 58 2.75 64 2.76 59 2.76 49 2.78 52 2.78 62 2.78 44 2.80 41 2.80
42 2.81
61 0.413 0.912 0.236- 62 2.75 63 2.76 50 2.77 64 2.77 57 2.77 56 2.77 45 2.79 38 2.79
39 2.80
62 0.414 0.663 0.237- 66 2.49 64 2.75 61 2.75 53 2.77 63 2.77 60 2.78 49 2.79 41 2.80
45 2.82 43 2.82
63 0.163 0.913 0.236- 53 2.74 57 2.76 61 2.76 59 2.77 62 2.77 54 2.78 45 2.79 47 2.80
46 2.80
64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.528 0.385 0.319- 69 0.99 66 1.56 49 2.69
66 0.442 0.546 0.313- 69 0.95 65 1.56 62 2.49
67 0.257 0.482 0.324- 70 0.99 68 1.56
68 0.107 0.613 0.322- 70 0.98 67 1.56 53 2.75
69 0.433 0.466 0.317- 66 0.95 65 0.99
70 0.159 0.512 0.317- 68 0.98 67 0.99
71 0.583 0.423 0.388-
72 0.322 0.546 0.399-
73 0.454 0.424 0.400-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661901480 0.663733950 0.000630610
0.412067570 0.913525870 0.000496150
0.412075720 0.663700030 0.000708560
0.162031190 0.913683600 0.000554070
0.912157110 0.413475270 0.000701770
0.912093340 0.163605730 0.000661720
0.662076120 0.413623790 0.000580030
0.161920190 0.163790960 0.000648950
0.912012860 0.913701440 0.000703530
0.911912840 0.663686010 0.000667860
0.662003430 0.913586430 0.000605950
0.162053450 0.663674050 0.000723580
0.662153800 0.163503050 0.000643390
0.412113180 0.413590270 0.000710230
0.412054120 0.163559530 0.000708530
0.162027580 0.413568420 0.000659070
0.745507930 0.746609040 0.079721650
0.745638760 0.496702020 0.079669960
0.495477900 0.746794220 0.079869900
0.995907170 0.496615340 0.079917550
0.495384900 0.996739630 0.079710700
0.245484110 0.247240210 0.080021090
0.245506270 0.997027040 0.079537480
0.996077780 0.247256350 0.080055130
0.495263750 0.496854370 0.079790390
0.245595490 0.746623270 0.079818190
0.245393640 0.496700200 0.079857540
0.995718580 0.746291630 0.079737340
0.745542260 0.246819350 0.079763420
0.745415120 0.996822960 0.079791510
0.494939610 0.247034190 0.079819120
0.995725860 0.996528720 0.079803060
0.329055410 0.329861930 0.157735060
0.079001300 0.579784080 0.157278160
0.080010470 0.329957340 0.158206560
0.828842730 0.579265980 0.157267550
0.579253390 0.079882310 0.157496240
0.579110950 0.829599530 0.157353000
0.329207440 0.079328380 0.157362200
0.828920310 0.830099630 0.157173950
0.579161610 0.579139890 0.157577480
0.579630340 0.329108410 0.157305570
0.329722220 0.579490240 0.157322350
0.829298420 0.329395720 0.157376180
0.328920310 0.829694980 0.157342490
0.078913160 0.079783520 0.157307180
0.078836650 0.830050710 0.157249760
0.828856060 0.079904670 0.157527380
0.414159930 0.411001830 0.235058590
0.413358360 0.160917020 0.236317180
0.161059290 0.413722480 0.236796240
0.663385640 0.161864650 0.237116600
0.162651030 0.665229430 0.234842160
0.912125220 0.912903920 0.236430120
0.910313030 0.663772110 0.235404030
0.662491120 0.912479190 0.236298900
0.163023650 0.161146320 0.236364820
0.911749170 0.412217370 0.236391210
0.912752800 0.162113320 0.236357060
0.663974300 0.411971830 0.236648180
0.412959480 0.911661880 0.236320650
0.413690380 0.662852760 0.237126530
0.163162940 0.912507260 0.236326750
0.662339100 0.662047250 0.236406330
0.527716610 0.385223910 0.319018930
0.441809270 0.546176800 0.312628220
0.257197620 0.482407520 0.323975250
0.107399020 0.612550230 0.322363200
0.432548180 0.466309260 0.316896530
0.159027440 0.511942570 0.317360200
0.583356360 0.422911610 0.388471590
0.321912450 0.545871040 0.398572570
0.454027940 0.423503640 0.400120390
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)
0.66190148 0.66373395 0.00063061
0.41206757 0.91352587 0.00049615
0.41207572 0.66370003 0.00070856
0.16203119 0.91368360 0.00055407
0.91215711 0.41347527 0.00070177
0.91209334 0.16360573 0.00066172
0.66207612 0.41362379 0.00058003
0.16192019 0.16379096 0.00064895
0.91201286 0.91370144 0.00070353
0.91191284 0.66368601 0.00066786
0.66200343 0.91358643 0.00060595
0.16205345 0.66367405 0.00072358
0.66215380 0.16350305 0.00064339
0.41211318 0.41359027 0.00071023
0.41205412 0.16355953 0.00070853
0.16202758 0.41356842 0.00065907
0.74550793 0.74660904 0.07972165
0.74563876 0.49670202 0.07966996
0.49547790 0.74679422 0.07986990
0.99590717 0.49661534 0.07991755
0.49538490 0.99673963 0.07971070
0.24548411 0.24724021 0.08002109
0.24550627 0.99702704 0.07953748
0.99607778 0.24725635 0.08005513
0.49526375 0.49685437 0.07979039
0.24559549 0.74662327 0.07981819
0.24539364 0.49670020 0.07985754
0.99571858 0.74629163 0.07973734
0.74554226 0.24681935 0.07976342
0.74541512 0.99682296 0.07979151
0.49493961 0.24703419 0.07981912
0.99572586 0.99652872 0.07980306
0.32905541 0.32986193 0.15773506
0.07900130 0.57978408 0.15727816
0.08001047 0.32995734 0.15820656
0.82884273 0.57926598 0.15726755
0.57925339 0.07988231 0.15749624
0.57911095 0.82959953 0.15735300
0.32920744 0.07932838 0.15736220
0.82892031 0.83009963 0.15717395
0.57916161 0.57913989 0.15757748
0.57963034 0.32910841 0.15730557
0.32972222 0.57949024 0.15732235
0.82929842 0.32939572 0.15737618
0.32892031 0.82969498 0.15734249
0.07891316 0.07978352 0.15730718
0.07883665 0.83005071 0.15724976
0.82885606 0.07990467 0.15752738
0.41415993 0.41100183 0.23505859
0.41335836 0.16091702 0.23631718
0.16105929 0.41372248 0.23679624
0.66338564 0.16186465 0.23711660
0.16265103 0.66522943 0.23484216
0.91212522 0.91290392 0.23643012
0.91031303 0.66377211 0.23540403
0.66249112 0.91247919 0.23629890
0.16302365 0.16114632 0.23636482
0.91174917 0.41221737 0.23639121
0.91275280 0.16211332 0.23635706
0.66397430 0.41197183 0.23664818
0.41295948 0.91166188 0.23632065
0.41369038 0.66285276 0.23712653
0.16316294 0.91250726 0.23632675
0.66233910 0.66204725 0.23640633
0.52771661 0.38522391 0.31901893
0.44180927 0.54617680 0.31262822
0.25719762 0.48240752 0.32397525
0.10739902 0.61255023 0.32236320
0.43254818 0.46630926 0.31689653
0.15902744 0.51194257 0.31736020
0.58335636 0.42291161 0.38847159
0.32191245 0.54587104 0.39857257
0.45402794 0.42350364 0.40012039
position of ions in cartesian coordinates (Angst):
11.01781060 6.37286579 0.01832074
9.63263607 8.77125204 0.01441435
8.24782953 6.37254010 0.02058538
6.86138228 8.77276649 0.01609707
12.40507323 3.96999792 0.02038811
11.01922707 1.57086640 0.01922456
9.63327380 3.97142394 0.01685127
2.70315973 1.57264489 0.01885356
15.17645240 8.77293778 0.02043924
13.78939561 6.37240549 0.01940294
12.40398548 8.77183351 0.01760431
5.47571378 6.37229065 0.02102174
8.24760336 1.56988051 0.01869203
6.86177404 3.97110210 0.02063389
5.47508650 1.57042281 0.02058451
4.08897906 3.97089230 0.01914757
12.40416075 7.16859399 2.31610618
11.02026433 4.76910260 2.31460446
9.63312953 7.17037201 2.32041320
13.79448448 4.76827034 2.32179754
11.01765818 9.57023200 2.31578805
4.09222119 2.37388592 2.32480563
8.24887222 9.57299158 2.31075559
12.41406707 2.37404088 2.32579458
8.24522636 4.77056540 2.31810324
6.86176077 7.16873062 2.31891090
5.47408699 4.76908513 2.32005411
15.17646148 7.16554637 2.31656201
9.63398251 2.36984501 2.31731970
13.79017998 9.57103209 2.31813578
6.85676713 2.37190781 2.31893792
16.56371884 9.56820694 2.31847133
5.47677710 3.16718138 4.58258386
4.08988316 5.56681804 4.56930982
2.71616984 3.16809746 4.59628208
12.40042750 5.56184348 4.56900157
6.86494753 0.76699292 4.57564557
11.01938778 7.96543022 4.57148410
4.08964259 0.76167434 4.57175138
13.79177127 7.97023195 4.56628226
9.63153910 5.56063283 4.57800578
8.25069901 3.15994643 4.57010614
6.86797186 5.56399673 4.57059364
11.02033655 3.16270505 4.57215753
8.24607848 7.96634668 4.57117876
1.31717816 0.76604438 4.57015292
5.47539810 7.96976224 4.56848473
9.63239114 0.76720761 4.57655026
6.87011727 3.94624910 6.82901887
5.47489786 1.54505065 6.86558395
4.07909775 3.97237152 6.87950179
8.25217826 1.55414935 6.88880902
5.49096126 6.38722469 6.82273106
15.17327711 8.76528036 6.86886513
13.77213597 6.37323218 6.83905474
12.40325452 8.76120230 6.86505287
2.70073326 1.54725228 6.86696800
12.39357734 3.95792015 6.86773470
11.01826534 1.55653697 6.86674256
9.64516117 3.95556259 6.87520029
9.63219165 8.75335487 6.86568476
8.26103430 6.36440501 6.88909752
6.86740889 8.76147182 6.86586198
11.01331231 6.35667088 6.86817397
7.98621015 3.69874146 9.26826921
7.92599832 5.24413651 9.08260368
5.52572578 4.63185344 9.41226226
4.58636332 5.88142343 9.36542832
7.38057988 4.47728541 9.20660838
4.60104894 4.91543530 9.22007911
8.81200231 4.06060129 11.28603647
6.59501939 5.24120075 11.57949430
7.38143303 4.06628568 11.62446220
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4647 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4229982E+04 (-0.2538824E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14428.498002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530762
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403599.05840906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00359873
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00006151
eigenvalues EBANDS = 2468.66083061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.98165386 eV
energy without entropy = 4229.98171537 energy(sigma->0) = 4229.98167437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4333831E+04 (-0.3929047E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14428.498002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530762
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403599.05840906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00359873
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00210996
eigenvalues EBANDS = -1865.17235222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.84935750 eV
energy without entropy = -103.85146746 energy(sigma->0) = -103.85006082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3227384E+03 (-0.3016446E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14428.498002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530762
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403599.05840906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00359873
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00937160
eigenvalues EBANDS = -2187.91798043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.58772407 eV
energy without entropy = -426.59709567 energy(sigma->0) = -426.59084793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.8496380E+01 (-0.8396309E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14428.498002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530762
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403599.05840906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00359873
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01145526
eigenvalues EBANDS = -2196.41644399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08410396 eV
energy without entropy = -435.09555922 energy(sigma->0) = -435.08792238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2951615E+00 (-0.2943936E+00)
number of electron 674.0000012 magnetization 69.8794279
augmentation part 188.3955084 magnetization 53.5890369
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14428.498002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10014E+02 rms(broyden)= 0.10013E+02
rms(prec ) = 0.10088E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530762
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403599.05840906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00359873
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01155014
eigenvalues EBANDS = -2196.71170032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.37926542 eV
energy without entropy = -435.39081556 energy(sigma->0) = -435.38311546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9726
total energy-change (2. order) : 0.4751450E+02 (-0.1108053E+02)
number of electron 674.0000012 magnetization 67.0334517
augmentation part 199.3757661 magnetization 50.1893103
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.723662 electrons x Angstroem
Tr[quadrupol] -14415.121467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015320 eV
added-field ion interaction 8.255359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71811E+01 rms(broyden)= 0.71805E+01
rms(prec ) = 0.76436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9304
0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.89230995
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -402763.12074296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22246673
PAW double counting = 52127.92262509 -50419.83140431
entropy T*S EENTRO = 0.01827357
eigenvalues EBANDS = -2907.83676121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.86476936 eV
energy without entropy = -387.88304293 energy(sigma->0) = -387.87086055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.3720669E+03 (-0.3969786E+02)
number of electron 674.0000011 magnetization 65.4598303
augmentation part 182.8051545 magnetization 46.3480512
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.123732 electrons x Angstroem
Tr[quadrupol] -14434.290391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.097060 eV
added-field ion interaction -124.670572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14358E+02 rms(broyden)= 0.14358E+02
rms(prec ) = 0.19057E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
1.0972 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1227.88463972
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403609.49695892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26457930
PAW double counting = 56265.12363864 -54591.66224637
entropy T*S EENTRO = -0.00597585
eigenvalues EBANDS = -2256.90783281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.93169251 eV
energy without entropy = -759.92571666 energy(sigma->0) = -759.92970056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10070
total energy-change (2. order) : 0.2620384E+03 (-0.1095430E+02)
number of electron 674.0000012 magnetization 62.7480612
augmentation part 196.2621508 magnetization 50.2694852
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.302550 electrons x Angstroem
Tr[quadrupol] -14433.319893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.155102 eV
added-field ion interaction 67.486442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90898E+01 rms(broyden)= 0.90895E+01
rms(prec ) = 0.10337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
1.4202 0.3335 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.98361145
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403353.83883819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30251887
PAW double counting = 58292.53861969 -56643.82719434
entropy T*S EENTRO = -0.00031405
eigenvalues EBANDS = -2418.92015696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.89328976 eV
energy without entropy = -497.89297571 energy(sigma->0) = -497.89318507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.8580536E+02 (-0.6836552E+01)
number of electron 674.0000012 magnetization 60.3604247
augmentation part 200.8231111 magnetization 48.4865404
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.362160 electrons x Angstroem
Tr[quadrupol] -14412.578815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003837 eV
added-field ion interaction -7.373079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54939E+01 rms(broyden)= 0.54937E+01
rms(prec ) = 0.72029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
1.7049 0.6193 0.3915 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.27535520
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -402738.51156184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.06507774
PAW double counting = 60968.29126396 -59347.97569172
entropy T*S EENTRO = -0.00669558
eigenvalues EBANDS = -2850.09414197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08793045 eV
energy without entropy = -412.08123486 energy(sigma->0) = -412.08569858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) : 0.2542479E+02 (-0.3947941E+01)
number of electron 674.0000012 magnetization 58.5156988
augmentation part 200.2284017 magnetization 43.8059334
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.964418 electrons x Angstroem
Tr[quadrupol] -14434.036208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.112893 eV
added-field ion interaction -51.714911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38337E+01 rms(broyden)= 0.38332E+01
rms(prec ) = 0.53985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
1.8794 0.5867 0.5394 0.3971 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.82446766
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403284.27296075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89197785
PAW double counting = 61378.88621999 -59751.54798819
entropy T*S EENTRO = 0.01116203
eigenvalues EBANDS = -2243.32448042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.66313805 eV
energy without entropy = -386.67430008 energy(sigma->0) = -386.66685873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) :-0.8162170E+01 (-0.2444776E+01)
number of electron 674.0000012 magnetization 56.8538423
augmentation part 199.5533997 magnetization 40.6179178
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.019365 electrons x Angstroem
Tr[quadrupol] -14443.166751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.683123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50124E+01 rms(broyden)= 0.50121E+01
rms(prec ) = 0.65737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
2.1744 0.7214 0.4354 0.4354 0.1307 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33538277
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403461.37842605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.62987413
PAW double counting = 61884.92632423 -60259.72374293
entropy T*S EENTRO = -0.01319823
eigenvalues EBANDS = -2126.46998533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.82530764 eV
energy without entropy = -394.81210940 energy(sigma->0) = -394.82090823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9948
total energy-change (2. order) : 0.1861069E+02 (-0.7589496E+00)
number of electron 674.0000012 magnetization 56.0340055
augmentation part 200.4998507 magnetization 40.3311354
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.350776 electrons x Angstroem
Tr[quadrupol] -14436.176332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003600 eV
added-field ion interaction 12.374195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30087E+01 rms(broyden)= 0.30082E+01
rms(prec ) = 0.37871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6405
2.0292 0.6684 0.6684 0.3644 0.3644 0.1295 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.02286657
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403309.07581091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68475360
PAW double counting = 62646.59032276 -61030.58431359
entropy T*S EENTRO = 0.00465870
eigenvalues EBANDS = -2261.72555865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.21461776 eV
energy without entropy = -376.21927645 energy(sigma->0) = -376.21617066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.1209672E+01 (-0.3175391E+00)
number of electron 674.0000012 magnetization 55.2575632
augmentation part 200.9581901 magnetization 38.9996428
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.398949 electrons x Angstroem
Tr[quadrupol] -14432.520130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004656 eV
added-field ion interaction 10.502664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25693E+01 rms(broyden)= 0.25693E+01
rms(prec ) = 0.33941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6079
2.0787 0.6229 0.5195 0.5195 0.3841 0.3841 0.1298 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.15027833
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403219.79997901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00060367
PAW double counting = 62312.20767596 -60693.07290096
entropy T*S EENTRO = 0.00528182
eigenvalues EBANDS = -2350.36436903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.00494546 eV
energy without entropy = -375.01022728 energy(sigma->0) = -375.00670607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10229
total energy-change (2. order) : 0.1400171E+01 (-0.1659840E+00)
number of electron 674.0000012 magnetization 54.0365700
augmentation part 201.0074205 magnetization 38.1991697
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.322045 electrons x Angstroem
Tr[quadrupol] -14429.609978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003034 eV
added-field ion interaction 11.360667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15804E+01 rms(broyden)= 0.15803E+01
rms(prec ) = 0.18507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6007
2.1267 0.6601 0.6601 0.6283 0.3769 0.3769 0.1297 0.2239 0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.00990370
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403159.28191323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.57940463
PAW double counting = 62409.66309690 -60791.41729655
entropy T*S EENTRO = -0.01309028
eigenvalues EBANDS = -2407.01334293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.60477398 eV
energy without entropy = -373.59168371 energy(sigma->0) = -373.60041056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) :-0.3084844E+01 (-0.1261240E+00)
number of electron 674.0000012 magnetization 51.9678471
augmentation part 201.0871324 magnetization 36.0947608
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.273003 electrons x Angstroem
Tr[quadrupol] -14425.977565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002180 eV
added-field ion interaction 9.630626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13155E+01 rms(broyden)= 0.13154E+01
rms(prec ) = 0.14999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6196
2.0814 0.7136 0.7136 0.6994 0.6994 0.3609 0.3609 0.1297 0.2335 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.28071605
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403094.43898969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.52504972
PAW double counting = 62563.07733215 -60946.27705546
entropy T*S EENTRO = -0.00650087
eigenvalues EBANDS = -2468.71863346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.68961779 eV
energy without entropy = -376.68311692 energy(sigma->0) = -376.68745083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10635
total energy-change (2. order) :-0.5940608E+01 (-0.1380044E+00)
number of electron 674.0000012 magnetization 49.7245052
augmentation part 200.8784217 magnetization 34.3328668
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.246299 electrons x Angstroem
Tr[quadrupol] -14425.512424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001775 eV
added-field ion interaction 5.749165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14934E+01 rms(broyden)= 0.14934E+01
rms(prec ) = 0.18451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
1.9214 1.0884 1.0884 0.6730 0.6730 0.4207 0.3481 0.3481 0.1297 0.2452
0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.39966161
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403106.77938242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.50727856
PAW double counting = 62466.53597482 -60847.47214254
entropy T*S EENTRO = -0.01226545
eigenvalues EBANDS = -2457.67781395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63022560 eV
energy without entropy = -382.61796015 energy(sigma->0) = -382.62613712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10815
total energy-change (2. order) :-0.3360797E+01 (-0.1391217E+00)
number of electron 674.0000012 magnetization 47.0800604
augmentation part 200.5523177 magnetization 31.5664783
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.228808 electrons x Angstroem
Tr[quadrupol] -14426.582173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001532 eV
added-field ion interaction 3.975542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11206E+01 rms(broyden)= 0.11205E+01
rms(prec ) = 0.13927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
1.8468 1.8468 0.9480 0.6720 0.6720 0.6476 0.3504 0.3504 0.1297 0.2590
0.2248 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.62628086
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403150.29320889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35954467
PAW double counting = 62360.81296265 -60739.27944018
entropy T*S EENTRO = -0.00512613
eigenvalues EBANDS = -2416.08049937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.99102262 eV
energy without entropy = -385.98589650 energy(sigma->0) = -385.98931391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) :-0.4489833E+01 (-0.1177492E+00)
number of electron 674.0000012 magnetization 44.9211745
augmentation part 200.3500955 magnetization 30.1099764
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.244882 electrons x Angstroem
Tr[quadrupol] -14427.380708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001754 eV
added-field ion interaction 3.524190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83710E+00 rms(broyden)= 0.83708E+00
rms(prec ) = 0.10175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6795
1.9872 1.9872 0.9443 0.6613 0.6613 0.6878 0.3613 0.3613 0.3974 0.1297
0.2362 0.2362 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.17470616
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403176.49071077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.07592707
PAW double counting = 62357.45789404 -60735.15779077
entropy T*S EENTRO = -0.00749377
eigenvalues EBANDS = -2391.40185122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.48085549 eV
energy without entropy = -390.47336172 energy(sigma->0) = -390.47835756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10477
total energy-change (2. order) :-0.3206069E+01 (-0.5632070E-01)
number of electron 674.0000012 magnetization 41.5123160
augmentation part 200.3792978 magnetization 27.3985329
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.270790 electrons x Angstroem
Tr[quadrupol] -14427.448602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002145 eV
added-field ion interaction 11.168416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77142E+00 rms(broyden)= 0.77141E+00
rms(prec ) = 0.95750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
2.1175 2.1175 0.8865 0.8865 0.7006 0.7006 0.6762 0.3582 0.3582 0.1297
0.3245 0.2476 0.2229 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.81854133
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403170.26417199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.60340942
PAW double counting = 62389.83293332 -60768.05942828
entropy T*S EENTRO = -0.01267185
eigenvalues EBANDS = -2405.47400010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.68692437 eV
energy without entropy = -393.67425252 energy(sigma->0) = -393.68270042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11590
total energy-change (2. order) :-0.3765280E+01 (-0.1240496E+00)
number of electron 674.0000012 magnetization 38.5158683
augmentation part 200.4729407 magnetization 25.7396289
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.296203 electrons x Angstroem
Tr[quadrupol] -14427.490119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002567 eV
added-field ion interaction 16.635327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78496E+00 rms(broyden)= 0.78495E+00
rms(prec ) = 0.96288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7201
2.2318 2.2318 1.0140 1.0140 0.7103 0.7103 0.5499 0.5499 0.3538 0.3538
0.1297 0.3046 0.2402 0.2243 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.28503134
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403155.48728339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.96897763
PAW double counting = 62379.86681133 -60758.64580257
entropy T*S EENTRO = -0.01419496
eigenvalues EBANDS = -2426.29420730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.45220415 eV
energy without entropy = -397.43800919 energy(sigma->0) = -397.44747250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11584
total energy-change (2. order) :-0.2600983E+01 (-0.9745313E-01)
number of electron 674.0000012 magnetization 35.3561051
augmentation part 200.4851643 magnetization 23.7313417
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.301365 electrons x Angstroem
Tr[quadrupol] -14427.711631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002657 eV
added-field ion interaction 16.925231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73503E+00 rms(broyden)= 0.73502E+00
rms(prec ) = 0.88675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
2.4526 2.3414 1.2020 1.2020 0.6867 0.6867 0.6566 0.6566 0.3551 0.3551
0.1297 0.3347 0.1831 0.2484 0.2484 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.57484446
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403154.54909567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.18931596
PAW double counting = 62326.02330368 -60704.64157098
entropy T*S EENTRO = -0.01653575
eigenvalues EBANDS = -2428.50191296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.05318748 eV
energy without entropy = -400.03665173 energy(sigma->0) = -400.04767557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11834
total energy-change (2. order) :-0.2613535E+01 (-0.9301396E-01)
number of electron 674.0000012 magnetization 30.3843878
augmentation part 200.3855738 magnetization 19.9397653
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.274289 electrons x Angstroem
Tr[quadrupol] -14428.305168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002201 eV
added-field ion interaction 15.404607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69065E+00 rms(broyden)= 0.69065E+00
rms(prec ) = 0.82074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8212
3.5407 2.3434 1.4216 1.4216 0.6808 0.6808 0.7166 0.7166 0.3564 0.3564
0.4446 0.1297 0.2983 0.2461 0.2239 0.1832 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.05467651
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403165.63635251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.31135068
PAW double counting = 62258.99364527 -60637.19137017
entropy T*S EENTRO = -0.01759224
eigenvalues EBANDS = -2417.04954388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.66672258 eV
energy without entropy = -402.64913034 energy(sigma->0) = -402.66085850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12605
total energy-change (2. order) :-0.3387927E+01 (-0.1647265E+00)
number of electron 674.0000012 magnetization 26.3957703
augmentation part 200.1973784 magnetization 18.0967584
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.172178 electrons x Angstroem
Tr[quadrupol] -14429.487015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000867 eV
added-field ion interaction 8.642448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66356E+00 rms(broyden)= 0.66355E+00
rms(prec ) = 0.77917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8554
4.3499 2.4692 1.4848 1.4848 0.6837 0.6837 0.7197 0.7197 0.5358 0.3562
0.3562 0.1297 0.2955 0.2955 0.2390 0.2241 0.1832 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.29385125
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403190.23353690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.79819444
PAW double counting = 62131.71425597 -60509.13072017
entropy T*S EENTRO = -0.02648411
eigenvalues EBANDS = -2387.33867341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.05464915 eV
energy without entropy = -406.02816504 energy(sigma->0) = -406.04582111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11944
total energy-change (2. order) :-0.2261354E+01 (-0.8469927E-01)
number of electron 674.0000012 magnetization 25.6333238
augmentation part 200.0974191 magnetization 19.2426084
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.036047 electrons x Angstroem
Tr[quadrupol] -14430.699265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.701839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67187E+00 rms(broyden)= 0.67186E+00
rms(prec ) = 0.78646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8128
4.3221 2.4406 1.4755 1.4755 0.6836 0.6836 0.7202 0.7202 0.5437 0.3562
0.3562 0.1297 0.3004 0.3004 0.2407 0.2240 0.1832 0.1885 0.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.35407178
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403210.76314505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.00098561
PAW double counting = 62019.42331414 -60396.35548525
entropy T*S EENTRO = -0.02640012
eigenvalues EBANDS = -2360.81780793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31600305 eV
energy without entropy = -408.28960293 energy(sigma->0) = -408.30720301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.2048800E+00 (-0.5459101E-02)
number of electron 674.0000012 magnetization 27.0800370
augmentation part 200.0809879 magnetization 21.0767881
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.003816 electrons x Angstroem
Tr[quadrupol] -14431.005611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.180169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66606E+00 rms(broyden)= 0.66606E+00
rms(prec ) = 0.78018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8220
4.4044 2.3420 1.4474 1.4474 0.8511 0.6854 0.6854 0.7283 0.7283 0.5945
0.3560 0.3560 0.1297 0.3315 0.3018 0.2395 0.2257 0.2141 0.1832 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83243954
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403215.31072550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.85648487
PAW double counting = 62000.04544152 -60376.92441517
entropy T*S EENTRO = -0.02498420
eigenvalues EBANDS = -2354.86358784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.52088302 eV
energy without entropy = -408.49589882 energy(sigma->0) = -408.51255495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10381
total energy-change (2. order) : 0.7349175E+00 (-0.5817304E-02)
number of electron 674.0000012 magnetization 28.8070206
augmentation part 200.1117854 magnetization 22.0252749
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.065714 electrons x Angstroem
Tr[quadrupol] -14430.323262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 3.102435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69070E+00 rms(broyden)= 0.69070E+00
rms(prec ) = 0.81625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8350
4.4361 2.3136 1.6646 1.4308 1.4308 0.6871 0.6871 0.7341 0.7341 0.6053
0.3558 0.3558 0.1297 0.3146 0.3146 0.2590 0.2590 0.2260 0.2260 0.1832
0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.75457979
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403204.38730598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.53505367
PAW double counting = 62038.06238243 -60415.06945906
entropy T*S EENTRO = -0.02697412
eigenvalues EBANDS = -2368.52270606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.78596557 eV
energy without entropy = -407.75899145 energy(sigma->0) = -407.77697419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) : 0.8008810E+00 (-0.8514622E-02)
number of electron 674.0000012 magnetization 32.2223444
augmentation part 200.1463340 magnetization 24.4560455
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.154298 electrons x Angstroem
Tr[quadrupol] -14429.420917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000696 eV
added-field ion interaction 4.982745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67172E+00 rms(broyden)= 0.67172E+00
rms(prec ) = 0.79289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9239
4.4855 3.8039 2.3339 1.4004 1.4004 0.6912 0.6912 0.7431 0.7431 0.6150
0.6150 0.3560 0.3560 0.3864 0.1297 0.2970 0.2608 0.2413 0.2240 0.1831
0.1898 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.63431969
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403192.24330786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.28183989
PAW double counting = 62073.81259942 -60450.90013464
entropy T*S EENTRO = -0.02595584
eigenvalues EBANDS = -2382.41290898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.98508455 eV
energy without entropy = -406.95912871 energy(sigma->0) = -406.97643260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12023
total energy-change (2. order) : 0.7883377E+00 (-0.1295035E-01)
number of electron 674.0000012 magnetization 35.3886375
augmentation part 200.1637590 magnetization 25.9676528
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.262921 electrons x Angstroem
Tr[quadrupol] -14428.094554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002022 eV
added-field ion interaction 6.137148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65665E+00 rms(broyden)= 0.65664E+00
rms(prec ) = 0.76787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9777
5.5147 4.4338 2.3792 1.4015 1.4015 0.6932 0.6932 0.7691 0.7691 0.5932
0.5932 0.5119 0.3561 0.3561 0.1297 0.3345 0.3017 0.2438 0.2438 0.2236
0.1832 0.1889 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.78739624
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403174.34136679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.20134807
PAW double counting = 62105.14645818 -60482.13272291
entropy T*S EENTRO = -0.01354438
eigenvalues EBANDS = -2401.71277903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.19674684 eV
energy without entropy = -406.18320246 energy(sigma->0) = -406.19223205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) : 0.4718209E+00 (-0.7274139E-02)
number of electron 674.0000012 magnetization 24.9735882
augmentation part 200.1743533 magnetization 14.6043726
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.310258 electrons x Angstroem
Tr[quadrupol] -14427.822165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002816 eV
added-field ion interaction 23.904504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74032E+00 rms(broyden)= 0.74031E+00
rms(prec ) = 0.85921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9278
5.7826 2.2615 1.9227 1.9227 1.3975 1.3975 0.6910 0.6910 0.8517 0.7264
0.7264 0.6627 0.4721 0.3560 0.3560 0.3562 0.1297 0.2999 0.2501 0.2430
0.2237 0.1832 0.1891 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.55395839
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403157.36172494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.91331477
PAW double counting = 62129.73423090 -60506.65523723
entropy T*S EENTRO = -0.00683079
eigenvalues EBANDS = -2436.77110081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.72492594 eV
energy without entropy = -405.71809515 energy(sigma->0) = -405.72264901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14980
total energy-change (2. order) :-0.3148466E+01 (-0.1042968E+00)
number of electron 674.0000012 magnetization 15.6258963
augmentation part 200.0616769 magnetization 9.6640988
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.013527 electrons x Angstroem
Tr[quadrupol] -14431.343793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.840426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71396E+00 rms(broyden)= 0.71394E+00
rms(prec ) = 0.81076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
8.0651 2.6118 2.6118 2.2678 1.4097 1.4097 0.6907 0.6907 0.8358 0.8358
0.7142 0.7142 0.5358 0.3560 0.3560 0.3601 0.1297 0.3009 0.2631 0.2455
0.2410 0.2238 0.1832 0.1891 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81183917
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403223.86971532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.67691670
PAW double counting = 62004.24683402 -60381.15779390
entropy T*S EENTRO = -0.02566366
eigenvalues EBANDS = -2345.42427243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87339164 eV
energy without entropy = -408.84772798 energy(sigma->0) = -408.86483709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15071
total energy-change (2. order) :-0.2136016E+01 (-0.7635668E-01)
number of electron 674.0000012 magnetization 3.9219142
augmentation part 199.9696794 magnetization 1.5789422
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.326772 electrons x Angstroem
Tr[quadrupol] -14435.133630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003124 eV
added-field ion interaction -15.427257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66931E+00 rms(broyden)= 0.66928E+00
rms(prec ) = 0.72505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
10.3872 2.8150 2.8150 2.2680 1.4033 1.4033 0.8780 0.8780 0.6904 0.6904
0.6807 0.6807 0.5557 0.3560 0.3560 0.3574 0.1297 0.3068 0.2874 0.2499
0.2426 0.2237 0.1892 0.1832 0.1755 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.22188981
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403281.66271266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.77083124
PAW double counting = 61868.18890683 -60244.80562993
entropy T*S EENTRO = 0.00766117
eigenvalues EBANDS = -2273.59881806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.00940782 eV
energy without entropy = -411.01706899 energy(sigma->0) = -411.01196154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15114
total energy-change (2. order) :-0.2536219E+01 (-0.7337708E-01)
number of electron 674.0000012 magnetization 4.1354868
augmentation part 199.1981588 magnetization 3.5511853
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.705463 electrons x Angstroem
Tr[quadrupol] -14440.046726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014560 eV
added-field ion interaction -24.886377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88556E+00 rms(broyden)= 0.88339E+00
rms(prec ) = 0.10323E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
10.3120 2.7929 2.7929 2.2800 1.4026 1.4026 0.6905 0.6905 0.8522 0.8522
0.6850 0.6850 0.5684 0.3560 0.3560 0.3560 0.1297 0.3074 0.2805 0.2514
0.2421 0.2237 0.1832 0.1892 0.1733 0.1733 0.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.75133454
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403347.84533481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85968400
PAW double counting = 61725.78295870 -60102.15092289
entropy T*S EENTRO = 0.03574118
eigenvalues EBANDS = -2198.84755153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54562703 eV
energy without entropy = -413.58136822 energy(sigma->0) = -413.55754076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10642
total energy-change (2. order) : 0.3653126E+00 (-0.1599651E-02)
number of electron 674.0000012 magnetization 4.1389864
augmentation part 199.2097039 magnetization 3.5515468
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.669314 electrons x Angstroem
Tr[quadrupol] -14438.678521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013106 eV
added-field ion interaction -45.577884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87056E+00 rms(broyden)= 0.87048E+00
rms(prec ) = 0.10161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0520
10.3138 2.7912 2.7912 2.2771 1.4020 1.4020 0.8485 0.8485 0.6905 0.6905
0.6849 0.6849 0.5739 0.3560 0.3560 0.3551 0.0861 0.3079 0.1297 0.2755
0.2539 0.2417 0.2237 0.1893 0.1830 0.1783 0.1783 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.06128159
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403341.49545588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.05191807
PAW double counting = 61722.26521251 -60098.61304348
entropy T*S EENTRO = 0.03557465
eigenvalues EBANDS = -2184.35426568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.18031444 eV
energy without entropy = -413.21588909 energy(sigma->0) = -413.19217266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) : 0.2705026E+00 (-0.4719567E-03)
number of electron 674.0000012 magnetization 2.8674366
augmentation part 199.2543548 magnetization 2.2601104
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.636992 electrons x Angstroem
Tr[quadrupol] -14438.079407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011870 eV
added-field ion interaction -52.879516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84178E+00 rms(broyden)= 0.84178E+00
rms(prec ) = 0.97923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0981
11.6234 2.7494 2.7494 2.2512 1.4321 1.4321 0.8407 0.8407 0.6902 0.6902
0.6786 0.6786 0.6293 0.4747 0.4747 0.3560 0.3560 0.3666 0.3666 0.1297
0.3047 0.3047 0.2443 0.2451 0.2237 0.1832 0.1891 0.1748 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.76088440
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403335.41191653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16845442
PAW double counting = 61718.58679658 -60094.94132403
entropy T*S EENTRO = 0.03010543
eigenvalues EBANDS = -2182.97127590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90981186 eV
energy without entropy = -412.93991729 energy(sigma->0) = -412.91984700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14567
total energy-change (2. order) :-0.1167045E+00 (-0.9515385E-02)
number of electron 674.0000012 magnetization 2.9490687
augmentation part 200.0523074 magnetization 2.7320889
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.533709 electrons x Angstroem
Tr[quadrupol] -14436.939105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008333 eV
added-field ion interaction -49.082662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44432E+00 rms(broyden)= 0.44026E+00
rms(prec ) = 0.45204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
13.1153 2.6293 2.6293 2.1391 1.5043 1.5043 0.8221 0.8221 0.6893 0.6893
0.6980 0.6980 0.4567 0.4567 0.6144 0.3560 0.3560 0.4214 0.4214 0.3696
0.1297 0.2986 0.2986 0.2441 0.2455 0.2237 0.1832 0.1891 0.1748 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.56127609
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403300.04244223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91184499
PAW double counting = 61724.30314396 -60100.92854806
entropy T*S EENTRO = 0.00443713
eigenvalues EBANDS = -2221.70469199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.02651634 eV
energy without entropy = -413.03095347 energy(sigma->0) = -413.02799538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14437
total energy-change (2. order) :-0.1021088E+01 (-0.5725428E-02)
number of electron 674.0000012 magnetization 2.7808171
augmentation part 200.0967111 magnetization 2.6253369
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.491818 electrons x Angstroem
Tr[quadrupol] -14437.433875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007076 eV
added-field ion interaction -24.686679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36287E+00 rms(broyden)= 0.36265E+00
rms(prec ) = 0.37584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
14.3729 2.7149 2.7149 1.9771 1.5682 1.5682 0.9044 0.9044 0.8480 0.8480
0.6901 0.6901 0.5965 0.5965 0.5323 0.3955 0.3955 0.3560 0.3560 0.3693
0.1297 0.3112 0.2995 0.2650 0.2438 0.2438 0.2237 0.1832 0.1891 0.1748
0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.95851599
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403276.59079050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90007833
PAW double counting = 61766.28757374 -60143.36532127
entropy T*S EENTRO = 0.00360661
eigenvalues EBANDS = -2269.10973091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04760422 eV
energy without entropy = -414.05121084 energy(sigma->0) = -414.04880643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14934
total energy-change (2. order) :-0.4522568E+00 (-0.6361648E-02)
number of electron 674.0000012 magnetization 1.4352893
augmentation part 200.1529602 magnetization 1.3356495
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.420720 electrons x Angstroem
Tr[quadrupol] -14437.391404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005178 eV
added-field ion interaction -12.331052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34193E+00 rms(broyden)= 0.34191E+00
rms(prec ) = 0.37398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
16.4887 2.7868 2.7868 1.6905 1.6905 1.6986 1.0277 1.0277 0.9369 0.9369
0.6905 0.6905 0.6293 0.6293 0.4069 0.4069 0.5285 0.3560 0.3560 0.3715
0.3715 0.1297 0.2985 0.2985 0.2433 0.2461 0.2237 0.1832 0.1891 0.1933
0.1748 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.31604070
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403253.00425166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40435094
PAW double counting = 61812.28316729 -60189.90084057
entropy T*S EENTRO = 0.00472288
eigenvalues EBANDS = -2304.47151432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49986097 eV
energy without entropy = -414.50458385 energy(sigma->0) = -414.50143527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14819
total energy-change (2. order) :-0.4550940E+00 (-0.5906133E-02)
number of electron 674.0000012 magnetization 0.2941424
augmentation part 200.1882903 magnetization 0.4422488
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.398600 electrons x Angstroem
Tr[quadrupol] -14437.445972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004648 eV
added-field ion interaction -8.114931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33899E+00 rms(broyden)= 0.33898E+00
rms(prec ) = 0.41294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
18.6473 2.6939 2.6939 1.8247 1.8247 1.5717 1.1775 1.1775 0.9164 0.9164
0.6904 0.6904 0.6338 0.6338 0.5938 0.4160 0.4160 0.3560 0.3560 0.4220
0.3797 0.1297 0.3004 0.3004 0.2602 0.2444 0.2444 0.2237 0.1832 0.1891
0.1622 0.1747 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.53269194
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403237.79514898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90917765
PAW double counting = 61843.83768749 -60221.85072330
entropy T*S EENTRO = 0.00686186
eigenvalues EBANDS = -2323.46396542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95495500 eV
energy without entropy = -414.96181686 energy(sigma->0) = -414.95724229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13713
total energy-change (2. order) :-0.2464236E+00 (-0.3843229E-02)
number of electron 674.0000012 magnetization 0.1077541
augmentation part 200.1791807 magnetization 0.4998802
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.430033 electrons x Angstroem
Tr[quadrupol] -14437.829185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005410 eV
added-field ion interaction -6.188771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33236E+00 rms(broyden)= 0.33236E+00
rms(prec ) = 0.42760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
20.1981 2.6054 2.6054 1.8802 1.8802 1.6341 1.2843 1.2843 0.9020 0.9020
0.6901 0.6901 0.6723 0.6723 0.6454 0.4161 0.4161 0.3560 0.3560 0.4264
0.4264 0.3754 0.1297 0.3042 0.3042 0.2483 0.2432 0.2237 0.2332 0.1832
0.1891 0.1748 0.1629 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.45808989
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403234.41561810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61044708
PAW double counting = 61864.31822869 -60242.46155375
entropy T*S EENTRO = 0.00728563
eigenvalues EBANDS = -2328.58672185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20137864 eV
energy without entropy = -415.20866427 energy(sigma->0) = -415.20380718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12335
total energy-change (2. order) :-0.1384423E+00 (-0.2082705E-02)
number of electron 674.0000012 magnetization -0.1310184
augmentation part 200.1545145 magnetization 0.2891519
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.437721 electrons x Angstroem
Tr[quadrupol] -14437.359064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005605 eV
added-field ion interaction -19.359311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31980E+00 rms(broyden)= 0.31980E+00
rms(prec ) = 0.42162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
21.6261 2.5995 2.5995 1.9986 1.9986 1.7599 1.2911 1.2911 0.8497 0.8497
0.6899 0.6899 0.8048 0.8048 0.4145 0.4145 0.5815 0.5815 0.5231 0.3560
0.3560 0.3731 0.1297 0.3361 0.2941 0.2941 0.2467 0.2430 0.2236 0.2280
0.1832 0.1891 0.1748 0.1622 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.28735492
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403234.28263865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39935519
PAW double counting = 61882.76272474 -60260.95616850
entropy T*S EENTRO = 0.00775366
eigenvalues EBANDS = -2315.42666609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33982095 eV
energy without entropy = -415.34757462 energy(sigma->0) = -415.34240551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12222
total energy-change (2. order) :-0.2051198E+00 (-0.2116191E-02)
number of electron 674.0000012 magnetization 0.0764065
augmentation part 200.1560905 magnetization 0.5315542
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.464035 electrons x Angstroem
Tr[quadrupol] -14436.828373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006299 eV
added-field ion interaction -28.830108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28453E+00 rms(broyden)= 0.28453E+00
rms(prec ) = 0.36583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
21.7079 2.6521 2.6521 1.9382 1.9382 1.9268 1.2800 1.2800 0.8935 0.8935
0.8466 0.8466 0.6900 0.6900 0.6005 0.6005 0.4143 0.4143 0.5207 0.3560
0.3560 0.3796 0.3665 0.1297 0.2916 0.2916 0.2832 0.2459 0.2437 0.2237
0.2261 0.1832 0.1891 0.1748 0.1624 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.81586315
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403226.54642774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03560051
PAW double counting = 61890.51032695 -60268.78082605
entropy T*S EENTRO = 0.00754329
eigenvalues EBANDS = -2313.45548463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54494074 eV
energy without entropy = -415.55248403 energy(sigma->0) = -415.54745517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10945
total energy-change (2. order) :-0.1290568E+00 (-0.6506790E-03)
number of electron 674.0000012 magnetization 0.4093338
augmentation part 200.1541377 magnetization 0.7906367
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.475584 electrons x Angstroem
Tr[quadrupol] -14436.377282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006617 eV
added-field ion interaction -33.804537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24213E+00 rms(broyden)= 0.24213E+00
rms(prec ) = 0.30500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
21.6275 2.6695 2.6695 1.9422 1.9422 1.8766 1.2850 1.2850 0.9491 0.9491
0.8703 0.8703 0.6902 0.6902 0.6001 0.6001 0.4144 0.4144 0.5238 0.3560
0.3560 0.4173 0.3639 0.3102 0.3102 0.3007 0.1297 0.2468 0.2434 0.2237
0.2293 0.1891 0.1832 0.1748 0.1860 0.1621 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.84111701
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403221.84645351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81443220
PAW double counting = 61894.66073564 -60272.96745161
entropy T*S EENTRO = 0.00620022
eigenvalues EBANDS = -2313.05104125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67399752 eV
energy without entropy = -415.68019774 energy(sigma->0) = -415.67606426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10428
total energy-change (2. order) :-0.1288371E+00 (-0.3279678E-03)
number of electron 674.0000012 magnetization 0.6184313
augmentation part 200.1548533 magnetization 0.9076996
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.476901 electrons x Angstroem
Tr[quadrupol] -14436.056438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006654 eV
added-field ion interaction -35.321011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20277E+00 rms(broyden)= 0.20277E+00
rms(prec ) = 0.25126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
21.7142 2.6493 2.6493 2.0825 2.0825 1.5801 1.3263 1.3263 1.0100 1.0100
0.8307 0.8307 0.6905 0.6905 0.4146 0.4146 0.5728 0.5728 0.5234 0.5234
0.4744 0.3560 0.3560 0.3772 0.1297 0.3201 0.2977 0.2822 0.2467 0.2430
0.2237 0.2287 0.1891 0.1832 0.1748 0.1629 0.1641 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.32460653
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403216.33023767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62187912
PAW double counting = 61900.44832263 -60278.80794689
entropy T*S EENTRO = 0.00483611
eigenvalues EBANDS = -2316.93275824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80283463 eV
energy without entropy = -415.80767074 energy(sigma->0) = -415.80444667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) :-0.9528673E-01 (-0.1675315E-03)
number of electron 674.0000012 magnetization 0.3818640
augmentation part 200.1574198 magnetization 0.6047436
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.473430 electrons x Angstroem
Tr[quadrupol] -14435.865191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006557 eV
added-field ion interaction -35.063946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17856E+00 rms(broyden)= 0.17856E+00
rms(prec ) = 0.21913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
22.2437 2.5851 2.5851 2.2703 2.2703 1.4351 1.3777 1.3777 1.1988 1.1988
0.8542 0.8542 0.6900 0.6900 0.7581 0.7581 0.4146 0.4146 0.5874 0.5874
0.4938 0.3560 0.3560 0.3742 0.3545 0.1297 0.2964 0.2964 0.2914 0.2465
0.2433 0.2237 0.2277 0.1891 0.1832 0.1748 0.1622 0.1666 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.58176794
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403211.56556538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48447806
PAW double counting = 61903.91040911 -60282.31387202
entropy T*S EENTRO = 0.00397744
eigenvalues EBANDS = -2321.86778029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89812136 eV
energy without entropy = -415.90209880 energy(sigma->0) = -415.89944718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11994
total energy-change (2. order) :-0.4858717E-01 (-0.5190161E-03)
number of electron 674.0000012 magnetization 0.2378382
augmentation part 200.1702456 magnetization 0.4552143
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.506056 electrons x Angstroem
Tr[quadrupol] -14436.427569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007492 eV
added-field ion interaction -20.871694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13480E+00 rms(broyden)= 0.13480E+00
rms(prec ) = 0.15505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
22.3400 2.5819 2.5819 2.3234 2.3234 1.6505 1.4320 1.4320 1.2865 1.2865
0.6900 0.6900 0.8329 0.8329 0.8298 0.8298 0.4146 0.4146 0.5901 0.5901
0.5287 0.3560 0.3560 0.3907 0.3685 0.1297 0.3041 0.3041 0.3021 0.2631
0.2463 0.2432 0.2237 0.2276 0.1832 0.1891 0.1748 0.1666 0.1624 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.77308544
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403202.49351074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33493300
PAW double counting = 61902.53523082 -60281.01713187
entropy T*S EENTRO = 0.00336434
eigenvalues EBANDS = -2344.95114330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94670853 eV
energy without entropy = -415.95007287 energy(sigma->0) = -415.94782998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11393
total energy-change (2. order) :-0.1257310E+00 (-0.3485050E-03)
number of electron 674.0000012 magnetization 0.7230496
augmentation part 200.1795552 magnetization 0.9371142
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.477618 electrons x Angstroem
Tr[quadrupol] -14435.812563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006674 eV
added-field ion interaction -25.398933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13690E+00 rms(broyden)= 0.13690E+00
rms(prec ) = 0.16877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
22.1538 2.6144 2.6144 2.4594 2.4594 2.0308 1.5898 1.5898 1.1596 1.1596
0.9482 0.9482 0.6901 0.6901 0.8044 0.8044 0.4146 0.4146 0.6191 0.6191
0.5895 0.4600 0.3560 0.3560 0.3694 0.3694 0.1297 0.3177 0.2936 0.2936
0.2571 0.2434 0.2464 0.2237 0.2274 0.1891 0.1832 0.1748 0.1666 0.1623
0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.24666464
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403192.64874483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13971924
PAW double counting = 61901.77977362 -60280.29766945
entropy T*S EENTRO = 0.00319114
eigenvalues EBANDS = -2350.16383762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07243949 eV
energy without entropy = -416.07563063 energy(sigma->0) = -416.07350320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12682
total energy-change (2. order) :-0.2835696E-01 (-0.7237328E-03)
number of electron 674.0000012 magnetization 1.1979375
augmentation part 200.1802530 magnetization 1.2650247
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.465652 electrons x Angstroem
Tr[quadrupol] -14435.536713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006343 eV
added-field ion interaction -15.037319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94082E-01 rms(broyden)= 0.94081E-01
rms(prec ) = 0.11335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
22.1190 2.6482 2.6482 2.7094 2.4090 2.4090 1.7626 1.7626 1.1513 1.1513
0.9721 0.9721 0.8116 0.8116 0.6901 0.6901 0.6509 0.6203 0.6203 0.4146
0.4146 0.5559 0.4562 0.3560 0.3560 0.3647 0.3647 0.1297 0.2994 0.2994
0.2932 0.2475 0.2435 0.2435 0.2237 0.2274 0.1832 0.1891 0.1748 0.1666
0.1623 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.60860848
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403174.70129553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00087714
PAW double counting = 61911.24894174 -60289.81599125
entropy T*S EENTRO = 0.00154767
eigenvalues EBANDS = -2378.31194847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10079644 eV
energy without entropy = -416.10234411 energy(sigma->0) = -416.10131233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13393
total energy-change (2. order) :-0.1403895E+00 (-0.1159393E-02)
number of electron 674.0000012 magnetization 1.0286270
augmentation part 200.1829812 magnetization 0.9385981
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.432275 electrons x Angstroem
Tr[quadrupol] -14434.290999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005467 eV
added-field ion interaction -19.118456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63019E-01 rms(broyden)= 0.63016E-01
rms(prec ) = 0.69010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
22.2761 4.2511 2.6690 2.6690 2.1302 2.1302 1.8751 1.8751 1.2616 1.1621
1.1621 0.8059 0.8059 0.6901 0.6901 0.8110 0.8110 0.6347 0.6347 0.6324
0.4146 0.4146 0.4725 0.3560 0.3560 0.3772 0.3772 0.1297 0.3340 0.2995
0.2995 0.2882 0.2466 0.2430 0.2388 0.2237 0.2272 0.1832 0.1891 0.1748
0.1666 0.1623 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.52834840
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403151.79559062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72881776
PAW double counting = 61922.48608318 -60301.12848653
entropy T*S EENTRO = 0.00076134
eigenvalues EBANDS = -2396.92958329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24118598 eV
energy without entropy = -416.24194732 energy(sigma->0) = -416.24143976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13096
total energy-change (2. order) :-0.2039973E+00 (-0.1118298E-02)
number of electron 674.0000012 magnetization 1.1094984
augmentation part 200.1952366 magnetization 0.9859794
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.416737 electrons x Angstroem
Tr[quadrupol] -14433.366647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005081 eV
added-field ion interaction -18.431224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54028E-01 rms(broyden)= 0.54024E-01
rms(prec ) = 0.61065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
22.1321 5.8779 2.6481 2.6481 2.1523 2.1523 1.8289 1.8289 1.3699 1.1995
1.1995 0.9583 0.9583 0.8092 0.8092 0.6901 0.6901 0.6444 0.6444 0.4146
0.4146 0.5741 0.5741 0.4744 0.3560 0.3560 0.3703 0.3703 0.1297 0.3077
0.2994 0.2994 0.2811 0.2467 0.2427 0.2400 0.2237 0.2273 0.1832 0.1891
0.1748 0.1666 0.1623 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.21596651
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403129.31748525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39177933
PAW double counting = 61926.28680491 -60305.01289797
entropy T*S EENTRO = 0.00032221
eigenvalues EBANDS = -2419.87813682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44518332 eV
energy without entropy = -416.44550553 energy(sigma->0) = -416.44529072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12102
total energy-change (2. order) :-0.1161980E+00 (-0.5917714E-03)
number of electron 674.0000012 magnetization 0.1744081
augmentation part 200.2053064 magnetization -0.0031697
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.381446 electrons x Angstroem
Tr[quadrupol] -14432.673442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004257 eV
added-field ion interaction -13.456135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73432E-01 rms(broyden)= 0.73431E-01
rms(prec ) = 0.88573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
22.7646 3.7439 2.5932 2.5932 2.4097 1.6532 1.6532 1.6635 1.0668 1.0668
0.8958 0.7723 0.7723 0.4045 0.4045 0.6589 0.6589 0.5557 0.5557 0.4320
0.4320 0.4362 0.4362 0.3555 0.3420 0.1499 0.1499 0.3040 0.2988 0.2871
0.2764 0.2466 0.2377 0.2301 0.2262 0.1891 0.1831 0.1748 0.1666 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.19187879
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403110.84832773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21892033
PAW double counting = 61930.70886004 -60309.47177851
entropy T*S EENTRO = 0.00038374
eigenvalues EBANDS = -2443.22978175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56138131 eV
energy without entropy = -416.56176505 energy(sigma->0) = -416.56150922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12634
total energy-change (2. order) : 0.3385282E-01 (-0.9288939E-03)
number of electron 674.0000012 magnetization 0.4202168
augmentation part 200.2044574 magnetization 0.4637641
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.405512 electrons x Angstroem
Tr[quadrupol] -14433.268894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004811 eV
added-field ion interaction -14.305108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37252E-01 rms(broyden)= 0.37250E-01
rms(prec ) = 0.41059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
22.5971 3.9116 2.5679 2.5679 2.6401 2.0105 1.5744 1.5744 0.9615 0.9615
0.8873 0.8758 0.8758 0.7595 0.7595 0.4114 0.4114 0.6071 0.6071 0.5513
0.4888 0.3951 0.3951 0.3575 0.3575 0.1458 0.1458 0.3274 0.1666 0.1640
0.1749 0.1832 0.1892 0.2984 0.2984 0.2850 0.2684 0.2466 0.2300 0.2265
0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.34235256
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403125.18632055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35241412
PAW double counting = 61918.60584707 -60297.29318285
entropy T*S EENTRO = 0.00085801
eigenvalues EBANDS = -2428.21796061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52752849 eV
energy without entropy = -416.52838650 energy(sigma->0) = -416.52781450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11241
total energy-change (2. order) :-0.4037754E-01 (-0.2977270E-03)
number of electron 674.0000012 magnetization 0.4361028
augmentation part 200.2017813 magnetization 0.4176812
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.371060 electrons x Angstroem
Tr[quadrupol] -14432.698431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004028 eV
added-field ion interaction -14.196866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27307E-01 rms(broyden)= 0.27304E-01
rms(prec ) = 0.28822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
22.7150 4.5330 2.9284 2.5805 2.5805 2.1612 1.5332 1.5332 1.1101 1.1101
1.1391 0.8828 0.7631 0.7631 0.4156 0.4156 0.6646 0.6646 0.5839 0.5839
0.4719 0.3978 0.3978 0.4223 0.3615 0.3615 0.1456 0.1456 0.1666 0.1640
0.1749 0.1832 0.1892 0.3146 0.2976 0.2976 0.2824 0.2665 0.2468 0.2300
0.2263 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.45137688
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403116.34685699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33224130
PAW double counting = 61924.87030839 -60303.55011079
entropy T*S EENTRO = 0.00084148
eigenvalues EBANDS = -2437.19417007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56790604 eV
energy without entropy = -416.56874752 energy(sigma->0) = -416.56818653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11991
total energy-change (2. order) :-0.8888682E-01 (-0.4746050E-03)
number of electron 674.0000012 magnetization 0.1630934
augmentation part 200.2021894 magnetization 0.1196734
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.339700 electrons x Angstroem
Tr[quadrupol] -14432.241565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003376 eV
added-field ion interaction -10.969950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24679E-01 rms(broyden)= 0.24677E-01
rms(prec ) = 0.29636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
23.0080 5.2864 2.9157 2.5990 2.5990 2.1116 1.6062 1.6062 1.1224 1.1224
1.1010 0.9569 0.7623 0.7623 0.4173 0.4173 0.6961 0.6961 0.6033 0.6033
0.5136 0.5136 0.3972 0.3972 0.1465 0.1465 0.3639 0.3639 0.1665 0.1640
0.1749 0.1832 0.1892 0.3287 0.3126 0.2922 0.2922 0.2805 0.2604 0.2468
0.2300 0.2263 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.67894451
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403105.40905034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25592443
PAW double counting = 61929.37804106 -60308.06055837
entropy T*S EENTRO = 0.00078228
eigenvalues EBANDS = -2451.36934019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65679285 eV
energy without entropy = -416.65757513 energy(sigma->0) = -416.65705361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.4445639E-01 (-0.1402018E-03)
number of electron 674.0000012 magnetization 0.0548232
augmentation part 200.2071620 magnetization 0.0536295
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.342157 electrons x Angstroem
Tr[quadrupol] -14432.134144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003425 eV
added-field ion interaction -10.028428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15854E-01 rms(broyden)= 0.15853E-01
rms(prec ) = 0.17645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
23.0518 6.5005 2.6050 2.6050 2.5290 2.5290 1.7106 1.7106 1.1283 1.1283
1.0811 1.0811 0.7652 0.7652 0.4174 0.4174 0.7487 0.7487 0.6408 0.6408
0.5113 0.5113 0.3941 0.3941 0.4435 0.3628 0.3628 0.1484 0.1484 0.3397
0.1665 0.1640 0.1748 0.1832 0.1892 0.2999 0.2999 0.2876 0.2770 0.2261
0.2301 0.2385 0.2469 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62041795
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403101.36709558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19848945
PAW double counting = 61927.52928591 -60306.22244234
entropy T*S EENTRO = 0.00068196
eigenvalues EBANDS = -2456.32905037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70124925 eV
energy without entropy = -416.70193121 energy(sigma->0) = -416.70147657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11636
total energy-change (2. order) :-0.4817228E-01 (-0.1846128E-03)
number of electron 674.0000012 magnetization 0.0300884
augmentation part 200.2121153 magnetization 0.0401436
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.340195 electrons x Angstroem
Tr[quadrupol] -14431.934684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003386 eV
added-field ion interaction -8.955904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12701E-01 rms(broyden)= 0.12700E-01
rms(prec ) = 0.13446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
18.9717 5.4256 2.3221 2.3221 2.4261 2.4261 1.6473 0.9195 0.9195 0.9934
0.9934 0.8033 0.8033 0.6950 0.6950 0.6555 0.6123 0.6123 0.2831 0.2831
0.5013 0.4186 0.1219 0.3674 0.3674 0.3370 0.1635 0.1671 0.1698 0.1793
0.1904 0.2104 0.3045 0.2977 0.2917 0.2772 0.2715 0.2317 0.2461 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.69298117
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403095.59821002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14038666
PAW double counting = 61927.49377880 -60306.19443683
entropy T*S EENTRO = 0.00060113
eigenvalues EBANDS = -2463.15298621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74942153 eV
energy without entropy = -416.75002265 energy(sigma->0) = -416.74962190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11755
total energy-change (2. order) :-0.5616693E-01 (-0.1564063E-03)
number of electron 674.0000012 magnetization 0.0423567
augmentation part 200.2173246 magnetization 0.0501947
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.335405 electrons x Angstroem
Tr[quadrupol] -14430.960931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003291 eV
added-field ion interaction -22.839842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10089E-01 rms(broyden)= 0.10088E-01
rms(prec ) = 0.12328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
19.3941 6.6014 2.3351 2.3351 2.4305 2.4305 1.7018 1.2898 1.0281 1.0281
0.9339 0.9339 0.7324 0.7324 0.6686 0.6686 0.2766 0.2766 0.5867 0.5867
0.5360 0.5056 0.4206 0.1205 0.3568 0.3568 0.3340 0.1634 0.1671 0.1697
0.1792 0.1904 0.2097 0.2997 0.2997 0.2883 0.2767 0.2722 0.2319 0.2460
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.80913737
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403090.65263763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09313314
PAW double counting = 61927.55178859 -60306.24967708
entropy T*S EENTRO = 0.00069751
eigenvalues EBANDS = -2454.22649414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80558845 eV
energy without entropy = -416.80628596 energy(sigma->0) = -416.80582096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.4486723E-01 (-0.6497756E-04)
number of electron 674.0000012 magnetization -0.0025387
augmentation part 200.2170780 magnetization -0.0030320
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.327590 electrons x Angstroem
Tr[quadrupol] -14431.176441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003139 eV
added-field ion interaction -15.465900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60147E-02 rms(broyden)= 0.60136E-02
rms(prec ) = 0.63418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
19.9853 7.8003 2.3313 2.3313 2.4226 2.4226 1.9529 1.4689 1.0137 1.0137
0.9624 0.9624 0.7504 0.7504 0.6934 0.6934 0.2775 0.2775 0.5970 0.5970
0.5913 0.5042 0.4418 0.1199 0.3792 0.3618 0.3430 0.3351 0.1634 0.1670
0.1701 0.1794 0.1906 0.2099 0.2999 0.2999 0.2318 0.2852 0.2757 0.2667
0.2461 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.18323125
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403087.76394298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05427460
PAW double counting = 61929.46754520 -60308.16603136
entropy T*S EENTRO = 0.00075166
eigenvalues EBANDS = -2464.49474784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85045569 eV
energy without entropy = -416.85120735 energy(sigma->0) = -416.85070624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10463
total energy-change (2. order) :-0.3288702E-01 (-0.3262218E-04)
number of electron 674.0000012 magnetization -0.0030301
augmentation part 200.2171716 magnetization 0.0003312
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.329474 electrons x Angstroem
Tr[quadrupol] -14430.625529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003176 eV
added-field ion interaction -24.402068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56357E-02 rms(broyden)= 0.56354E-02
rms(prec ) = 0.70324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
20.4131 8.4652 2.3299 2.3299 2.4466 2.4466 2.1211 1.5802 1.0080 1.0080
1.0150 0.9779 0.7437 0.7437 0.6798 0.6798 0.6402 0.6213 0.6213 0.2788
0.2788 0.5616 0.5011 0.4149 0.1202 0.3625 0.3625 0.1635 0.1669 0.1702
0.1795 0.1906 0.3373 0.2096 0.3214 0.2997 0.2997 0.2318 0.2842 0.2754
0.2666 0.2460 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.24702706
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403086.05290239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02292964
PAW double counting = 61929.24954147 -60307.94356906
entropy T*S EENTRO = 0.00071038
eigenvalues EBANDS = -2457.27554359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88334271 eV
energy without entropy = -416.88405309 energy(sigma->0) = -416.88357950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9482
total energy-change (2. order) :-0.1021536E-01 (-0.1362445E-04)
number of electron 674.0000012 magnetization 0.0104340
augmentation part 200.2178522 magnetization 0.0120945
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.328885 electrons x Angstroem
Tr[quadrupol] -14430.366446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003164 eV
added-field ion interaction -28.283435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46156E-02 rms(broyden)= 0.46152E-02
rms(prec ) = 0.56310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
20.4011 8.7912 2.3441 2.3441 2.6148 2.2747 2.2747 1.6467 1.0163 1.0163
1.0874 0.9723 0.7470 0.7470 0.6870 0.6870 0.7059 0.7059 0.2760 0.2760
0.5851 0.5851 0.5041 0.4399 0.1214 0.3890 0.3567 0.3567 0.1634 0.1670
0.1702 0.1795 0.1906 0.2094 0.3353 0.2319 0.3016 0.3016 0.2459 0.2478
0.2637 0.2896 0.2803 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.36567199
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403084.86256314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01459378
PAW double counting = 61929.02488966 -60307.71627528
entropy T*S EENTRO = 0.00076445
eigenvalues EBANDS = -2454.58910329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89355807 eV
energy without entropy = -416.89432251 energy(sigma->0) = -416.89381288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8586
total energy-change (2. order) :-0.3293357E-02 (-0.5763573E-05)
number of electron 674.0000012 magnetization 0.0138522
augmentation part 200.2182588 magnetization 0.0120741
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.328035 electrons x Angstroem
Tr[quadrupol] -14430.243894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003148 eV
added-field ion interaction -30.167796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35377E-02 rms(broyden)= 0.35373E-02
rms(prec ) = 0.40628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
16.2950 8.6132 2.7925 2.2214 1.7916 1.7916 1.8002 1.3042 1.1000 1.1000
0.9387 0.8221 0.7479 0.7479 0.6590 0.6590 0.2795 0.2795 0.5445 0.4811
0.4811 0.4381 0.1114 0.3755 0.3529 0.3529 0.1632 0.1670 0.1705 0.1792
0.1916 0.3241 0.3022 0.2957 0.2293 0.2463 0.2479 0.2551 0.2680 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.48132664
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403084.37858439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01288537
PAW double counting = 61928.95199258 -60307.64255102
entropy T*S EENTRO = 0.00078679
eigenvalues EBANDS = -2453.19117116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89685143 eV
energy without entropy = -416.89763821 energy(sigma->0) = -416.89711369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7255
total energy-change (2. order) :-0.1512627E-02 (-0.1960705E-05)
number of electron 674.0000012 magnetization 0.0082782
augmentation part 200.2180376 magnetization 0.0050921
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.329040 electrons x Angstroem
Tr[quadrupol] -14430.195412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003167 eV
added-field ion interaction -31.241992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33418E-02 rms(broyden)= 0.33416E-02
rms(prec ) = 0.39634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
16.2850 9.1386 2.8126 2.2963 1.7846 1.7846 1.8164 1.3906 1.1026 1.1026
0.9678 0.9678 0.7722 0.7722 0.6357 0.6357 0.2853 0.2853 0.5639 0.5042
0.4841 0.4841 0.0961 0.4035 0.3669 0.3581 0.1632 0.1671 0.1698 0.1784
0.1910 0.3213 0.3213 0.3029 0.2945 0.2287 0.2446 0.2478 0.2497 0.2662
0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.40711169
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403084.54396319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01208873
PAW double counting = 61928.82786146 -60307.51850000
entropy T*S EENTRO = 0.00079142
eigenvalues EBANDS = -2451.95221794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89836405 eV
energy without entropy = -416.89915548 energy(sigma->0) = -416.89862786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6859
total energy-change (2. order) :-0.1087099E-02 (-0.1356452E-05)
number of electron 674.0000012 magnetization 0.0049394
augmentation part 200.2177616 magnetization 0.0023419
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.328964 electrons x Angstroem
Tr[quadrupol] -14430.756432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003166 eV
added-field ion interaction -20.438259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35457E-02 rms(broyden)= 0.35455E-02
rms(prec ) = 0.47662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
16.2852 9.5294 2.8022 2.4032 1.8039 1.8039 1.8263 1.4741 1.2393 1.2393
1.0650 1.0051 0.7279 0.7279 0.6473 0.6473 0.7331 0.2896 0.2896 0.5484
0.0682 0.4845 0.4845 0.3984 0.3984 0.1632 0.1678 0.1678 0.1774 0.1908
0.3544 0.3394 0.3216 0.3084 0.3028 0.2938 0.2289 0.2736 0.2590 0.2479
0.2453 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.21084575
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403084.88456574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01115805
PAW double counting = 61928.68810347 -60307.37992773
entropy T*S EENTRO = 0.00079535
eigenvalues EBANDS = -2462.41432408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89945115 eV
energy without entropy = -416.90024650 energy(sigma->0) = -416.89971627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6829
total energy-change (2. order) :-0.5915812E-03 (-0.1177021E-05)
number of electron 674.0000012 magnetization -0.0026523
augmentation part 200.2175549 magnetization -0.0048025
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.332172 electrons x Angstroem
Tr[quadrupol] -14431.016312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003228 eV
added-field ion interaction -15.682192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25363E-02 rms(broyden)= 0.25359E-02
rms(prec ) = 0.29816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
16.3083 9.5449 2.7457 2.7457 1.8056 1.8056 1.9757 1.6733 1.2058 1.2058
1.1019 1.0146 1.0146 0.7482 0.7482 0.6256 0.6256 0.6277 0.2595 0.2595
0.5122 0.5122 0.0708 0.4752 0.3969 0.3844 0.1631 0.1666 0.1666 0.1760
0.1910 0.3525 0.3365 0.3081 0.3081 0.3088 0.2929 0.2279 0.2738 0.2509
0.2479 0.2449 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.96685133
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403085.19683276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01016932
PAW double counting = 61928.45786019 -60307.15072703
entropy T*S EENTRO = 0.00077235
eigenvalues EBANDS = -2466.85659991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90004273 eV
energy without entropy = -416.90081509 energy(sigma->0) = -416.90030018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6722
total energy-change (2. order) :-0.5214011E-03 (-0.1221336E-05)
number of electron 674.0000012 magnetization -0.0046297
augmentation part 200.2172345 magnetization -0.0050535
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.335577 electrons x Angstroem
Tr[quadrupol] -14431.137663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003294 eV
added-field ion interaction -13.840496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24764E-02 rms(broyden)= 0.24761E-02
rms(prec ) = 0.30172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
16.4169 9.6660 2.9846 2.8329 2.1605 1.8108 1.8108 1.8357 1.2428 1.2428
1.0950 1.0383 1.0383 0.7631 0.7631 0.6243 0.6243 0.6597 0.5541 0.2412
0.2412 0.4979 0.4756 0.0690 0.3957 0.3957 0.3734 0.3481 0.1629 0.1658
0.1658 0.1754 0.1919 0.3262 0.3077 0.3077 0.2916 0.2287 0.2753 0.2612
0.2612 0.2481 0.2460 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.80847995
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403085.72104059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00973659
PAW double counting = 61928.34420578 -60307.03943667
entropy T*S EENTRO = 0.00076921
eigenvalues EBANDS = -2468.17174218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90056413 eV
energy without entropy = -416.90133334 energy(sigma->0) = -416.90082054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4695
total energy-change (2. order) :-0.1475229E-03 (-0.2947179E-06)
number of electron 674.0000012 magnetization -0.0141058
augmentation part 200.2170442 magnetization -0.0139799
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.336620 electrons x Angstroem
Tr[quadrupol] -14431.199374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003315 eV
added-field ion interaction -12.879163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21229E-02 rms(broyden)= 0.21226E-02
rms(prec ) = 0.25233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
11.6470 4.8390 3.2327 2.1092 2.1092 1.7708 1.5668 1.5668 1.3091 1.1749
0.9393 0.9393 0.7788 0.7788 0.5240 0.5240 0.6354 0.6354 0.5821 0.5421
0.0452 0.2355 0.2355 0.3880 0.3962 0.1629 0.1663 0.1663 0.1824 0.3433
0.2243 0.3118 0.3012 0.3012 0.3036 0.2741 0.2664 0.2509 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.76979259
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403085.98213604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00985038
PAW double counting = 61928.32439750 -60307.02020850
entropy T*S EENTRO = 0.00076938
eigenvalues EBANDS = -2468.87164073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90071166 eV
energy without entropy = -416.90148104 energy(sigma->0) = -416.90096812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5506
total energy-change (2. order) :-0.3738041E-04 (-0.3264394E-06)
number of electron 674.0000012 magnetization -0.0099850
augmentation part 200.2169931 magnetization -0.0078417
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.337611 electrons x Angstroem
Tr[quadrupol] -14431.210942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003335 eV
added-field ion interaction -12.917084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18934E-02 rms(broyden)= 0.18931E-02
rms(prec ) = 0.22243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
11.6170 4.7166 3.1861 2.2669 2.2669 1.6899 1.3941 1.3941 1.0052 1.0052
1.3282 1.1747 0.7700 0.7700 0.5467 0.5467 0.6374 0.6374 0.5809 0.5422
0.0379 0.2282 0.2282 0.4358 0.3869 0.1630 0.1661 0.1661 0.1816 0.3661
0.3411 0.3177 0.3035 0.2974 0.2974 0.2250 0.2757 0.2574 0.2480 0.2460
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.73185246
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403086.21620697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00912508
PAW double counting = 61928.08884530 -60306.78452196
entropy T*S EENTRO = 0.00077481
eigenvalues EBANDS = -2468.59908153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90074904 eV
energy without entropy = -416.90152385 energy(sigma->0) = -416.90100731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.7149104E-04 (-0.1263143E-06)
number of electron 674.0000012 magnetization 0.0011247
augmentation part 200.2167929 magnetization 0.0024104
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.338289 electrons x Angstroem
Tr[quadrupol] -14431.217003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003348 eV
added-field ion interaction -12.943041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17195E-02 rms(broyden)= 0.17192E-02
rms(prec ) = 0.20384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
11.4421 4.6890 3.1026 1.7026 1.7026 2.4125 2.3371 1.7526 1.3630 1.3630
1.3693 1.1659 0.7602 0.7602 0.5935 0.5935 0.6678 0.6678 0.0226 0.2621
0.2621 0.5401 0.5401 0.5055 0.4321 0.1819 0.1632 0.1673 0.1673 0.3883
0.3692 0.3404 0.2219 0.3100 0.3100 0.2984 0.2828 0.2755 0.2587 0.2491
0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.70588205
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403086.39802022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00915024
PAW double counting = 61928.05219880 -60306.74755330
entropy T*S EENTRO = 0.00077065
eigenvalues EBANDS = -2468.39171253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90082053 eV
energy without entropy = -416.90159118 energy(sigma->0) = -416.90107741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6447
total energy-change (2. order) :-0.1213825E-03 (-0.6746307E-06)
number of electron 674.0000012 magnetization -0.0031268
augmentation part 200.2161412 magnetization -0.0039100
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.340262 electrons x Angstroem
Tr[quadrupol] -14431.286707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003387 eV
added-field ion interaction -12.003312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14932E-02 rms(broyden)= 0.14928E-02
rms(prec ) = 0.17897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
11.6788 5.2862 3.3417 2.5338 1.7808 1.7808 2.2452 2.0064 1.3716 1.3417
1.3417 1.0068 1.0068 0.7366 0.7366 0.5903 0.5903 0.6549 0.5973 0.5973
0.0243 0.2783 0.2783 0.5190 0.4804 0.3929 0.3889 0.1632 0.1672 0.1672
0.1802 0.2132 0.3420 0.3252 0.3090 0.3090 0.2529 0.2453 0.2453 0.2431
0.2850 0.2784 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.64557213
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403086.92118551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00921721
PAW double counting = 61927.92317547 -60306.61748069
entropy T*S EENTRO = 0.00076388
eigenvalues EBANDS = -2468.80946818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90094191 eV
energy without entropy = -416.90170579 energy(sigma->0) = -416.90119654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5371
total energy-change (2. order) :-0.3832194E-04 (-0.4555292E-06)
number of electron 674.0000012 magnetization -0.0035182
augmentation part 200.2158766 magnetization -0.0034616
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.341975 electrons x Angstroem
Tr[quadrupol] -14431.304225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003421 eV
added-field ion interaction -12.063734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11823E-02 rms(broyden)= 0.11818E-02
rms(prec ) = 0.14186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
11.6311 5.8157 3.7310 2.5754 1.8103 1.8103 2.1664 2.1664 1.4064 1.3133
1.3133 1.1560 1.1560 0.7751 0.7751 0.5894 0.5894 0.6331 0.6331 0.6262
0.0234 0.2786 0.2786 0.5188 0.4943 0.4077 0.3882 0.1790 0.1631 0.1668
0.1668 0.2013 0.3555 0.3392 0.3123 0.3123 0.2340 0.2443 0.2443 0.2486
0.2903 0.2697 0.2776 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.58511531
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403087.35110851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00900025
PAW double counting = 61927.68182146 -60306.37577566
entropy T*S EENTRO = 0.00076227
eigenvalues EBANDS = -2468.31925913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90098023 eV
energy without entropy = -416.90174250 energy(sigma->0) = -416.90123432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5500
total energy-change (2. order) :-0.7827352E-04 (-0.3936644E-06)
number of electron 674.0000012 magnetization -0.0052667
augmentation part 200.2156081 magnetization -0.0049809
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.343516 electrons x Angstroem
Tr[quadrupol] -14431.424306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003452 eV
added-field ion interaction -10.068271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90256E-03 rms(broyden)= 0.90187E-03
rms(prec ) = 0.10729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
10.8227 6.2384 3.7823 2.4952 2.4952 1.9847 1.5585 1.5585 1.2132 1.0787
0.9420 0.9420 0.8126 0.7492 0.7492 0.0264 0.6475 0.2593 0.2593 0.5925
0.5271 0.5271 0.4355 0.1631 0.1666 0.1722 0.1793 0.3936 0.3809 0.3454
0.2269 0.3203 0.3139 0.2925 0.2991 0.2697 0.2757 0.2480 0.2442 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.58054759
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403087.75750499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00904237
PAW double counting = 61927.52877564 -60306.22263199
entropy T*S EENTRO = 0.00076160
eigenvalues EBANDS = -2469.90851250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90105851 eV
energy without entropy = -416.90182011 energy(sigma->0) = -416.90131237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) :-0.8321984E-04 (-0.1052035E-06)
number of electron 674.0000012 magnetization -0.0008832
augmentation part 200.2156320 magnetization -0.0002834
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.343807 electrons x Angstroem
Tr[quadrupol] -14431.479023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003458 eV
added-field ion interaction -9.050991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85245E-03 rms(broyden)= 0.85178E-03
rms(prec ) = 0.10330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
10.8688 6.2299 4.9066 2.9111 2.4433 2.2129 1.8632 1.4279 1.1149 1.0881
1.0881 1.0131 0.8008 0.7590 0.7590 0.6475 0.0263 0.2656 0.2656 0.5983
0.5362 0.5362 0.4320 0.4236 0.3950 0.1740 0.1631 0.1691 0.1666 0.3621
0.2153 0.3444 0.3181 0.3181 0.2904 0.2800 0.2760 0.2554 0.2475 0.2431
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.59782144
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403087.82916878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00909933
PAW double counting = 61927.46434323 -60306.15827558
entropy T*S EENTRO = 0.00076703
eigenvalues EBANDS = -2470.85419217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90114173 eV
energy without entropy = -416.90190876 energy(sigma->0) = -416.90139740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4874
total energy-change (2. order) :-0.7780948E-04 (-0.2432564E-06)
number of electron 674.0000012 magnetization 0.0006911
augmentation part 200.2154304 magnetization 0.0005043
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.344835 electrons x Angstroem
Tr[quadrupol] -14431.437467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003479 eV
added-field ion interaction -10.106909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68932E-03 rms(broyden)= 0.68848E-03
rms(prec ) = 0.83773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
10.8563 6.3624 6.1448 3.1017 2.3418 2.3418 1.8634 1.4267 1.1543 1.1320
1.0541 1.0541 0.8197 0.7432 0.7432 0.6988 0.6498 0.0266 0.2677 0.2677
0.5394 0.5394 0.4687 0.4279 0.1631 0.1664 0.1693 0.1736 0.3951 0.1984
0.3696 0.3441 0.3441 0.3166 0.3166 0.2906 0.2769 0.2769 0.2396 0.2429
0.2473 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.54188325
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403088.11751007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00924155
PAW double counting = 61927.37985310 -60306.07354828
entropy T*S EENTRO = 0.00076326
eigenvalues EBANDS = -2469.51036612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90121954 eV
energy without entropy = -416.90198279 energy(sigma->0) = -416.90147396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3990
total energy-change (2. order) :-0.2354165E-04 (-0.1304373E-06)
number of electron 674.0000012 magnetization 0.0005990
augmentation part 200.2152768 magnetization 0.0002106
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.345634 electrons x Angstroem
Tr[quadrupol] -14431.393562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003495 eV
added-field ion interaction -11.161572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55408E-03 rms(broyden)= 0.55303E-03
rms(prec ) = 0.67427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
10.8710 7.6678 6.1745 3.2764 2.3516 2.3516 1.8770 1.4816 1.2203 1.0957
1.0957 1.1276 0.8431 0.8018 0.7576 0.7576 0.6822 0.0275 0.2720 0.2720
0.5811 0.5496 0.5496 0.4308 0.4308 0.3934 0.3704 0.1631 0.1740 0.1664
0.1680 0.1892 0.3429 0.3187 0.3187 0.3114 0.2907 0.2758 0.2737 0.2374
0.2427 0.2495 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.48720407
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403088.33361598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00921445
PAW double counting = 61927.34705939 -60306.04080409
entropy T*S EENTRO = 0.00076351
eigenvalues EBANDS = -2468.23952821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90124308 eV
energy without entropy = -416.90200659 energy(sigma->0) = -416.90149758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4047
total energy-change (2. order) :-0.7018098E-05 (-0.1090740E-06)
number of electron 674.0000012 magnetization 0.0005990
augmentation part 200.2152768 magnetization 0.0002106
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.346216 electrons x Angstroem
Tr[quadrupol] -14431.347268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003507 eV
added-field ion interaction -12.213328 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.43543622
Ewald energy TEWEN = 353118.91783046
-Hartree energ DENC = -403088.48364156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00903365
PAW double counting = 61927.31276853 -60306.00657522
entropy T*S EENTRO = 0.00076153
eigenvalues EBANDS = -2467.03749701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90125010 eV
energy without entropy = -416.90201163 energy(sigma->0) = -416.90150394
--------------------------------------------------------------------------------------------------------
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 -73.7203 2 -73.7142 3 -73.7245 4 -73.7103 5 -73.7197
6 -73.7056 7 -73.7182 8 -73.7119 9 -73.7175 10 -73.7156
11 -73.7200 12 -73.7192 13 -73.7129 14 -73.7115 15 -73.7174
16 -73.7110 17 -74.2430 18 -74.2374 19 -74.2405 20 -74.2342
21 -74.2312 22 -74.2379 23 -74.2292 24 -74.2391 25 -74.2398
26 -74.2381 27 -74.2323 28 -74.2380 29 -74.2401 30 -74.2467
31 -74.2283 32 -74.2508 33 -74.2812 34 -74.2356 35 -74.2721
36 -74.2512 37 -74.2317 38 -74.2430 39 -74.2364 40 -74.2483
41 -74.2353 42 -74.2430 43 -74.2368 44 -74.2308 45 -74.2222
46 -74.2416 47 -74.2619 48 -74.2315 49 -73.8983 50 -73.7017
51 -73.7815 52 -73.7043 53 -73.7484 54 -73.7359 55 -73.7366
56 -73.7496 57 -73.7178 58 -73.7305 59 -73.7423 60 -73.7220
61 -73.7601 62 -73.6833 63 -73.7501 64 -73.7537 65 -40.9656
66 -41.3144 67 -39.8416 68 -40.1307 69 -77.5933 70 -76.4100
71 -76.8528 72 -77.1701 73 -95.2143
E-fermi : -0.0716 XC(G=0): -5.1401 alpha+bet : -5.4019
Fermi energy: -0.0716348965
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0254 1.00000
2 -22.2673 1.00000
3 -21.4572 1.00000
4 -20.9041 1.00000
5 -10.8801 1.00000
6 -10.1093 1.00000
7 -9.6755 1.00000
8 -8.9409 1.00000
9 -8.3185 1.00000
10 -7.8674 1.00000
11 -7.8411 1.00000
12 -7.8365 1.00000
13 -7.8300 1.00000
14 -7.8283 1.00000
15 -7.8273 1.00000
16 -7.7277 1.00000
17 -7.2066 1.00000
18 -7.1470 1.00000
19 -7.1159 1.00000
20 -7.0951 1.00000
21 -6.9115 1.00000
22 -6.9074 1.00000
23 -6.9025 1.00000
24 -6.7854 1.00000
25 -6.7635 1.00000
26 -6.7610 1.00000
27 -6.7594 1.00000
28 -6.7521 1.00000
29 -6.7489 1.00000
30 -6.7409 1.00000
31 -6.7399 1.00000
32 -6.7348 1.00000
33 -6.6137 1.00000
34 -6.3002 1.00000
35 -6.2985 1.00000
36 -6.2950 1.00000
37 -6.0141 1.00000
38 -6.0090 1.00000
39 -6.0003 1.00000
40 -5.9986 1.00000
41 -5.9965 1.00000
42 -5.9963 1.00000
43 -5.9912 1.00000
44 -5.9886 1.00000
45 -5.9884 1.00000
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47 -5.9861 1.00000
48 -5.9840 1.00000
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50 -5.9808 1.00000
51 -5.9793 1.00000
52 -5.8960 1.00000
53 -5.8925 1.00000
54 -5.8871 1.00000
55 -5.8409 1.00000
56 -5.8343 1.00000
57 -5.8299 1.00000
58 -5.8290 1.00000
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60 -5.8232 1.00000
61 -5.6658 1.00000
62 -5.6577 1.00000
63 -5.6373 1.00000
64 -5.6331 1.00000
65 -5.6307 1.00000
66 -5.6292 1.00000
67 -5.5141 1.00000
68 -5.5126 1.00000
69 -5.5096 1.00000
70 -5.5076 1.00000
71 -5.5056 1.00000
72 -5.5026 1.00000
73 -5.2584 1.00000
74 -5.1804 1.00000
75 -5.1626 1.00000
76 -5.1603 1.00000
77 -5.1585 1.00000
78 -5.1561 1.00000
79 -5.1416 1.00000
80 -5.0929 1.00000
81 -5.0676 1.00000
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83 -5.0301 1.00000
84 -5.0006 1.00000
85 -4.9987 1.00000
86 -4.9926 1.00000
87 -4.9896 1.00000
88 -4.9652 1.00000
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91 -4.9557 1.00000
92 -4.9540 1.00000
93 -4.9535 1.00000
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95 -4.7713 1.00000
96 -4.5664 1.00000
97 -4.5498 1.00000
98 -4.5473 1.00000
99 -4.5433 1.00000
100 -4.5397 1.00000
101 -4.5252 1.00000
102 -4.5018 1.00000
103 -4.4959 1.00000
104 -4.4940 1.00000
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106 -4.4879 1.00000
107 -4.4847 1.00000
108 -4.4841 1.00000
109 -4.4797 1.00000
110 -4.4788 1.00000
111 -4.4763 1.00000
112 -4.4709 1.00000
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114 -4.3655 1.00000
115 -4.3542 1.00000
116 -4.3530 1.00000
117 -4.3498 1.00000
118 -4.3473 1.00000
119 -4.3397 1.00000
120 -4.2943 1.00000
121 -4.1131 1.00000
122 -4.0751 1.00000
123 -4.0650 1.00000
124 -4.0583 1.00000
125 -4.0560 1.00000
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195 -3.0092 1.00000
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199 -2.9313 1.00000
200 -2.9276 1.00000
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202 -2.9065 1.00000
203 -2.8876 1.00000
204 -2.8831 1.00000
205 -2.8690 1.00000
206 -2.8588 1.00000
207 -2.8572 1.00000
208 -2.8095 1.00000
209 -2.7897 1.00000
210 -2.7794 1.00000
211 -2.7770 1.00000
212 -2.7643 1.00000
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214 -2.7471 1.00000
215 -2.7446 1.00000
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218 -2.4816 1.00000
219 -2.3710 1.00000
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226 -2.2996 1.00000
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234 -2.1814 1.00000
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239 -2.0930 1.00000
240 -2.0855 1.00000
241 -2.0842 1.00000
242 -2.0770 1.00000
243 -2.0117 1.00000
244 -2.0065 1.00000
245 -2.0052 1.00000
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249 -1.7283 1.00000
250 -1.7171 1.00000
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252 -1.6997 1.00000
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254 -1.6938 1.00000
255 -1.6596 1.00000
256 -1.6462 1.00000
257 -1.6379 1.00000
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259 -1.6219 1.00000
260 -1.6181 1.00000
261 -1.6166 1.00000
262 -1.6079 1.00000
263 -1.5887 1.00000
264 -1.5866 1.00000
265 -1.5850 1.00000
266 -1.5816 1.00000
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268 -1.5655 1.00000
269 -1.4200 1.00000
270 -1.4172 1.00000
271 -1.4122 1.00000
272 -1.4019 1.00000
273 -1.3997 1.00000
274 -1.3949 1.00000
275 -1.3624 1.00000
276 -1.3516 1.00000
277 -1.3484 1.00000
278 -1.3423 1.00000
279 -1.3294 1.00000
280 -1.3058 1.00000
281 -1.2948 1.00000
282 -1.2905 1.00000
283 -1.2882 1.00000
284 -1.2839 1.00000
285 -1.2630 1.00000
286 -1.2568 1.00000
287 -1.1948 1.00000
288 -1.1476 1.00000
289 -1.1364 1.00000
290 -1.1316 1.00000
291 -1.1263 1.00000
292 -1.1246 1.00000
293 -1.1215 1.00000
294 -1.1082 1.00000
295 -1.0216 1.00000
296 -1.0158 1.00000
297 -1.0146 1.00000
298 -0.8421 1.00000
299 -0.8374 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72751
E6 (eV) : -19.9494
E8 (eV) : -17.7782
% 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 388764.56393387940.53539************ -389.12334 -8.76120 138.79341
Hartree399022.77328398347.01012************ -234.71129 -4.02034 139.93762
E(xc) -2990.97805 -2991.52641 -3010.77466 -0.53717 0.03625 -0.03239
Local ************************805670.14420 601.22906 19.20152 -273.83574
n-local 306.49353 307.06016 242.07177 -1.48028 -0.51863 -0.83900
augment 3335.77852 3336.46714 3452.10232 0.82432 -0.88346 -0.54667
Kinetic 9850.32187 9852.50228 10189.50655 23.27100 -6.32793 -4.03793
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69089 -39.62333 -26.69420 0.02118 0.00757 -0.02800
-------------------------------------------------------------------------------------
Total -65.69016 -63.09103 4.15469 -0.50652 -1.26622 -0.58869
in kB -34.03125 -32.68475 2.15237 -0.26241 -0.65597 -0.30498
external pressure = -21.52 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.566E+00 0.400E+00 0.287E+04 0.556E+00 -.385E+00 -.287E+04 0.678E-02 -.141E-01 -.985E+00 -.118E-02 -.443E-03 -.467E-02
-.240E+00 -.666E+00 0.287E+04 0.224E+00 0.677E+00 -.287E+04 0.149E-01 -.729E-02 -.100E+01 -.111E-02 0.256E-03 -.400E-02
-.392E+00 -.319E+00 0.287E+04 0.398E+00 0.332E+00 -.287E+04 -.296E-02 -.659E-02 -.100E+01 -.735E-03 -.151E-03 -.346E-02
0.424E+00 -.952E+00 0.287E+04 -.412E+00 0.976E+00 -.287E+04 -.146E-01 -.250E-01 -.102E+01 -.810E-03 0.371E-03 -.262E-02
0.357E+00 0.224E+00 0.287E+04 -.359E+00 -.263E+00 -.287E+04 0.634E-02 0.411E-01 -.101E+01 -.909E-03 -.146E-02 -.408E-02
-.656E+00 -.165E+00 0.287E+04 0.639E+00 0.149E+00 -.287E+04 0.231E-01 0.146E-01 -.105E+01 -.101E-02 -.663E-03 -.239E-02
-.817E+00 0.779E+00 0.287E+04 0.823E+00 -.786E+00 -.287E+04 -.408E-02 0.114E-01 -.104E+01 -.774E-03 -.148E-02 -.321E-02
0.327E+00 0.136E+00 0.287E+04 -.344E+00 -.121E+00 -.287E+04 0.282E-01 -.855E-02 -.101E+01 -.901E-03 -.722E-03 -.347E-02
0.155E+00 -.537E+00 0.287E+04 -.147E+00 0.564E+00 -.287E+04 -.978E-02 -.285E-01 -.104E+01 0.109E-02 0.156E-02 -.256E-02
0.514E+00 0.199E+00 0.287E+04 -.527E+00 -.167E+00 -.287E+04 0.445E-02 -.339E-01 -.102E+01 0.104E-02 0.429E-03 -.435E-02
-.409E+00 -.343E+00 0.287E+04 0.393E+00 0.343E+00 -.287E+04 0.147E-01 -.327E-02 -.102E+01 0.828E-03 0.150E-02 -.403E-02
0.371E+00 -.552E+00 0.287E+04 -.377E+00 0.578E+00 -.287E+04 0.615E-02 -.215E-01 -.103E+01 0.877E-03 0.733E-03 -.308E-02
-.256E+00 0.405E+00 0.287E+04 0.285E+00 -.420E+00 -.287E+04 -.311E-01 0.137E-01 -.104E+01 0.116E-02 0.407E-03 -.251E-02
-.174E+00 0.699E+00 0.287E+04 0.181E+00 -.703E+00 -.287E+04 -.797E-02 0.327E-02 -.995E+00 0.923E-03 -.351E-03 -.303E-02
0.443E+00 0.614E+00 0.287E+04 -.425E+00 -.631E+00 -.287E+04 -.277E-01 0.139E-01 -.995E+00 0.749E-03 0.351E-03 -.366E-02
0.718E+00 0.465E+00 0.287E+04 -.739E+00 -.471E+00 -.287E+04 0.158E-01 0.332E-02 -.968E+00 0.750E-03 -.332E-03 -.398E-02
0.130E+01 -.202E+01 0.106E+04 -.131E+01 0.201E+01 -.106E+04 0.770E-02 0.121E-01 -.407E+00 0.903E-03 0.103E-02 0.314E-02
-.128E+01 0.358E+00 0.107E+04 0.131E+01 -.349E+00 -.107E+04 -.420E-01 -.809E-02 -.393E+00 -.196E-02 -.249E-02 0.337E-02
-.290E+01 -.284E+01 0.106E+04 0.289E+01 0.286E+01 -.106E+04 0.911E-02 -.175E-01 -.445E+00 -.240E-02 -.181E-03 0.317E-02
0.568E+01 0.128E+01 0.106E+04 -.566E+01 -.128E+01 -.106E+04 -.326E-01 -.294E-02 -.412E+00 0.108E-02 -.689E-03 0.338E-02
-.133E+00 0.175E+01 0.106E+04 0.104E+00 -.174E+01 -.106E+04 0.385E-01 -.170E-01 -.397E+00 0.326E-03 0.166E-02 0.324E-02
0.420E+01 0.568E+01 0.106E+04 -.413E+01 -.564E+01 -.106E+04 -.469E-01 -.498E-01 -.460E+00 0.623E-03 -.306E-03 0.368E-02
0.226E+00 -.125E+01 0.107E+04 -.210E+00 0.130E+01 -.107E+04 -.833E-02 -.646E-01 -.351E+00 -.243E-02 -.492E-04 0.363E-02
0.171E+01 0.270E+01 0.106E+04 -.159E+01 -.265E+01 -.106E+04 -.123E+00 -.680E-01 -.511E+00 -.213E-02 -.244E-02 0.366E-02
-.571E+01 0.382E+00 0.107E+04 0.569E+01 -.327E+00 -.107E+04 0.365E-01 -.729E-01 -.423E+00 -.854E-03 -.138E-02 0.432E-02
-.158E+01 -.658E+01 0.107E+04 0.161E+01 0.655E+01 -.107E+04 -.897E-02 0.378E-01 -.462E+00 -.934E-03 0.687E-03 0.417E-02
0.142E+01 0.485E+00 0.107E+04 -.145E+01 -.497E+00 -.107E+04 0.499E-01 0.337E-02 -.385E+00 0.175E-02 0.253E-03 0.456E-02
0.311E+01 -.563E+01 0.107E+04 -.312E+01 0.558E+01 -.107E+04 0.116E-02 0.650E-01 -.421E+00 0.244E-02 0.190E-02 0.399E-02
-.408E+01 0.359E+01 0.107E+04 0.404E+01 -.356E+01 -.107E+04 0.304E-01 -.303E-01 -.462E+00 -.439E-03 -.155E-02 0.414E-02
0.151E+00 0.391E+00 0.106E+04 -.172E+00 -.382E+00 -.106E+04 0.104E-01 -.558E-02 -.439E+00 0.257E-02 0.240E-02 0.382E-02
-.159E+01 0.675E+01 0.107E+04 0.152E+01 -.675E+01 -.107E+04 0.924E-01 -.149E-01 -.398E+00 0.196E-02 0.470E-03 0.436E-02
-.357E+00 -.416E+01 0.106E+04 0.382E+00 0.412E+01 -.106E+04 -.239E-01 0.656E-01 -.455E+00 -.461E-03 0.701E-03 0.426E-02
0.128E+02 0.212E+02 -.749E+03 -.127E+02 -.211E+02 0.749E+03 -.642E-01 -.790E-01 0.102E+00 0.233E-02 0.796E-03 0.107E-01
0.179E+02 -.670E+01 -.745E+03 -.179E+02 0.670E+01 0.745E+03 -.892E-02 -.313E-02 0.264E+00 0.280E-02 0.158E-03 0.100E-01
0.149E+02 0.120E+02 -.784E+03 -.147E+02 -.120E+02 0.784E+03 -.151E+00 -.648E-01 0.139E+00 0.281E-03 -.120E-02 0.101E-01
0.441E+01 -.367E+01 -.767E+03 -.446E+01 0.365E+01 0.767E+03 0.317E-01 0.249E-01 0.378E+00 -.270E-03 -.949E-03 0.104E-01
0.190E+01 0.167E+02 -.772E+03 -.186E+01 -.167E+02 0.772E+03 -.612E-01 -.123E-01 0.391E+00 0.186E-02 0.250E-02 0.969E-02
-.298E+01 -.472E+01 -.778E+03 0.297E+01 0.473E+01 0.778E+03 0.115E-01 -.668E-02 0.410E+00 -.694E-03 0.758E-03 0.103E-01
0.467E+01 0.843E+01 -.775E+03 -.468E+01 -.848E+01 0.775E+03 0.857E-02 0.420E-01 0.405E+00 -.508E-03 0.689E-03 0.983E-02
0.798E+01 -.742E+01 -.769E+03 -.796E+01 0.747E+01 0.769E+03 -.194E-01 -.323E-01 0.411E+00 0.243E-02 0.199E-02 0.931E-02
-.174E+02 -.987E+01 -.759E+03 0.173E+02 0.984E+01 0.759E+03 0.475E-01 0.381E-01 0.354E+00 -.251E-02 -.202E-02 0.106E-01
-.151E+02 0.168E+02 -.741E+03 0.151E+02 -.169E+02 0.741E+03 0.734E-02 -.199E-02 0.336E+00 -.220E-03 -.339E-03 0.101E-01
-.572E+01 -.143E+02 -.729E+03 0.578E+01 0.143E+02 0.728E+03 -.338E-01 0.417E-01 0.173E+00 -.274E-04 -.940E-03 0.103E-01
-.108E+02 0.695E+01 -.768E+03 0.108E+02 -.701E+01 0.768E+03 0.388E-01 0.322E-01 0.450E+00 -.236E-02 -.231E-02 0.949E-02
-.815E+01 -.167E+02 -.768E+03 0.814E+01 0.167E+02 0.767E+03 0.118E-01 0.242E-02 0.466E+00 -.241E-02 -.198E-03 0.949E-02
-.199E+01 -.214E+01 -.778E+03 0.196E+01 0.215E+01 0.777E+03 0.492E-01 0.137E-02 0.408E+00 -.202E-02 -.839E-03 0.856E-02
0.309E+01 -.219E+02 -.759E+03 -.311E+01 0.219E+02 0.759E+03 0.139E-01 0.230E-01 0.369E+00 0.678E-03 0.935E-03 0.860E-02
-.488E+01 0.598E+01 -.777E+03 0.487E+01 -.594E+01 0.777E+03 0.267E-01 -.334E-01 0.376E+00 0.663E-03 0.100E-02 0.836E-02
0.704E+01 0.594E+02 -.238E+04 -.729E+01 -.602E+02 0.237E+04 0.193E+00 0.786E+00 0.274E+01 0.126E-02 0.712E-04 0.145E-01
0.281E+02 0.735E+02 -.259E+04 -.281E+02 -.738E+02 0.259E+04 -.485E-01 0.227E+00 0.970E+00 0.166E-02 0.249E-02 0.122E-01
0.835E+02 0.617E+02 -.250E+04 -.842E+02 -.625E+02 0.250E+04 0.569E+00 0.781E+00 0.270E+01 0.296E-02 -.244E-03 0.124E-01
-.218E+02 0.765E+02 -.259E+04 0.219E+02 -.766E+02 0.259E+04 -.718E-01 0.274E-01 0.593E+00 -.958E-04 0.295E-02 0.120E-01
0.273E+02 -.934E+02 -.247E+04 -.270E+02 0.943E+02 0.247E+04 -.418E+00 -.866E+00 0.143E+01 0.205E-02 -.166E-02 0.120E-01
0.997E+01 -.255E+02 -.262E+04 -.100E+02 0.256E+02 0.262E+04 0.749E-01 -.517E-01 0.866E+00 0.924E-03 0.120E-02 0.101E-01
0.533E+02 -.374E+02 -.257E+04 -.536E+02 0.376E+02 0.257E+04 0.290E+00 -.210E+00 0.105E+01 0.136E-02 -.380E-03 0.115E-01
0.758E+01 0.921E+01 -.264E+04 -.759E+01 -.920E+01 0.263E+04 -.256E-02 -.336E-02 0.969E+00 0.417E-03 0.185E-02 0.114E-01
0.180E+02 0.235E+02 -.263E+04 -.181E+02 -.237E+02 0.263E+04 0.749E-01 0.215E+00 0.105E+01 0.496E-05 0.292E-04 0.108E-01
0.661E+01 0.145E+02 -.261E+04 -.677E+01 -.145E+02 0.261E+04 0.177E+00 0.249E-01 0.106E+01 -.118E-02 -.936E-03 0.118E-01
-.253E+02 0.211E+02 -.263E+04 0.253E+02 -.211E+02 0.263E+04 0.488E-01 0.749E-02 0.954E+00 -.161E-02 0.413E-03 0.103E-01
-.880E+02 0.234E+02 -.254E+04 0.883E+02 -.235E+02 0.254E+04 -.198E+00 0.349E-01 0.562E+00 -.310E-02 -.739E-03 0.134E-01
-.126E+02 -.204E+02 -.263E+04 0.125E+02 0.204E+02 0.263E+04 0.188E-01 0.675E-01 0.964E+00 -.804E-03 -.991E-04 0.115E-01
-.552E+02 -.938E+02 -.253E+04 0.555E+02 0.941E+02 0.253E+04 -.200E+00 -.748E-01 0.749E-01 -.149E-02 -.286E-02 0.133E-01
-.527E+01 -.545E+02 -.262E+04 0.535E+01 0.545E+02 0.262E+04 -.772E-01 0.485E-01 0.924E+00 -.558E-03 -.703E-03 0.103E-01
-.339E+02 -.314E+02 -.262E+04 0.338E+02 0.314E+02 0.261E+04 0.138E+00 0.620E-01 0.952E+00 -.202E-02 -.128E-02 0.125E-01
-.571E+02 0.807E+02 -.293E+03 0.619E+02 -.867E+02 0.293E+03 -.476E+01 0.642E+01 -.494E+00 -.481E-03 0.521E-03 0.295E-02
-.597E+02 -.829E+02 -.288E+03 0.659E+02 0.919E+02 0.286E+03 -.506E+01 -.747E+01 0.120E+01 -.412E-03 -.937E-03 0.237E-02
-.364E+02 0.261E+02 -.314E+03 0.437E+02 -.284E+02 0.315E+03 -.742E+01 0.251E+01 -.151E+01 0.115E-02 -.210E-03 0.213E-02
0.228E+02 -.936E+02 -.320E+03 -.232E+02 0.102E+03 0.321E+03 0.362E+00 -.811E+01 -.123E+01 0.688E-03 -.391E-03 0.145E-02
-.680E+00 0.111E+02 -.174E+04 -.402E+02 -.135E+02 0.174E+04 0.396E+02 -.101E+00 -.358E+01 0.461E-03 -.206E-02 0.181E-01
0.177E+03 0.168E+02 -.185E+04 -.211E+03 -.431E+02 0.184E+04 0.336E+02 0.259E+02 0.868E+01 0.488E-02 -.123E-02 0.928E-02
-.318E+03 0.527E+02 -.156E+04 0.364E+03 -.547E+02 0.155E+04 -.467E+02 0.222E+01 0.103E+02 -.147E-01 0.858E-04 0.815E-02
0.165E+03 -.235E+03 -.160E+04 -.197E+03 0.279E+03 0.159E+04 0.308E+02 -.418E+02 0.151E+01 0.893E-02 -.127E-01 0.469E-02
0.592E+02 0.230E+03 -.164E+04 -.638E+02 -.237E+03 0.164E+04 0.631E+01 0.528E+01 -.284E+01 0.971E-03 0.153E-02 0.336E-02
-----------------------------------------------------------------------------------------------
-.471E+02 0.143E+02 -.127E+02 0.199E-12 0.455E-12 0.216E-10 0.471E+02 -.143E+02 0.123E+02 0.133E-02 -.153E-01 0.404E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01781 6.37287 0.01832 -0.003502 0.000036 0.017393
9.63264 8.77125 0.01441 -0.002175 0.004458 0.004578
8.24783 6.37254 0.02059 0.002227 0.006641 0.018757
6.86138 8.77277 0.01610 -0.003144 -0.000594 0.016063
12.40507 3.97000 0.02039 0.003097 0.000622 0.016972
11.01923 1.57087 0.01922 0.005076 -0.002321 0.037287
9.63327 3.97142 0.01685 0.001581 0.002875 0.026245
2.70316 1.57264 0.01885 0.010737 0.005633 0.019157
15.17645 8.77294 0.02044 -0.000886 0.000385 0.013357
13.78940 6.37241 0.01940 -0.007817 -0.001080 0.007926
12.40399 8.77183 0.01760 -0.000501 -0.001491 0.012601
5.47571 6.37229 0.02102 0.001690 0.005077 0.009912
8.24760 1.56988 0.01869 -0.000172 -0.001851 0.029138
6.86177 3.97110 0.02063 -0.000254 -0.000811 0.003783
5.47509 1.57042 0.02058 -0.009368 -0.003109 0.021753
4.08898 3.97089 0.01915 -0.004323 -0.002849 0.024759
12.40416 7.16859 2.31611 -0.005536 0.001644 -0.040222
11.02026 4.76910 2.31460 -0.013332 -0.000860 -0.026462
9.63313 7.17037 2.32041 0.003477 -0.003322 -0.044310
13.79448 4.76827 2.32180 -0.014997 -0.005651 -0.055000
11.01766 9.57023 2.31579 0.009714 -0.001796 -0.034941
4.09222 2.37389 2.32481 0.022499 -0.005043 0.000280
8.24887 9.57299 2.31076 0.004922 -0.009438 -0.029783
12.41407 2.37404 2.32579 -0.006400 -0.014300 -0.041516
8.24523 4.77057 2.31810 0.021455 -0.019518 -0.047018
6.86176 7.16873 2.31891 0.015115 0.004032 -0.062823
5.47409 4.76909 2.32005 0.020699 -0.007663 -0.083913
15.17646 7.16555 2.31656 -0.010766 0.015763 -0.066734
9.63398 2.36985 2.31732 -0.001099 0.002205 -0.025218
13.79018 9.57103 2.31814 -0.008968 0.004897 -0.030933
6.85677 2.37191 2.31894 0.023681 -0.010802 -0.039262
16.56372 9.56821 2.31847 0.000344 0.023279 -0.040444
5.47678 3.16718 4.58258 0.026684 0.007560 0.003137
4.08988 5.56682 4.56931 -0.001209 -0.002187 -0.048256
2.71617 3.16810 4.59628 -0.017597 -0.007559 -0.027606
12.40043 5.56184 4.56900 -0.012096 -0.000845 -0.028390
6.86495 0.76699 4.57565 -0.018569 -0.005392 -0.010151
11.01939 7.96543 4.57148 0.004955 0.005330 -0.018559
4.08964 0.76167 4.57175 -0.003745 -0.002887 -0.008686
13.79177 7.97023 4.56628 0.001451 0.014314 -0.031243
9.63154 5.56063 4.57801 0.001723 0.007552 -0.020038
8.25070 3.15995 4.57011 0.025044 -0.027404 -0.058369
6.86797 5.56400 4.57059 0.033262 0.048761 -0.111347
11.02034 3.16271 4.57216 0.027167 -0.021383 -0.045651
8.24608 7.96635 4.57118 -0.001113 0.010615 -0.029693
1.31718 0.76604 4.57015 0.020497 0.009753 -0.002373
5.47540 7.96976 4.56848 -0.000459 0.058202 -0.082333
9.63239 0.76721 4.57655 0.022172 0.005019 -0.023829
6.87012 3.94625 6.82902 -0.062905 0.064382 -0.093237
5.47490 1.54505 6.86558 -0.033659 -0.032827 0.071549
4.07910 3.97237 6.87950 -0.070098 0.021905 0.025846
8.25218 1.55415 6.88881 0.009252 -0.044223 -0.029878
5.49096 6.38722 6.82273 -0.036362 0.066610 -0.058104
15.17328 8.76528 6.86887 0.008899 0.009439 0.050653
13.77214 6.37323 6.83905 0.003928 0.024175 0.028085
12.40325 8.76120 6.86505 -0.008648 0.005456 0.053074
2.70073 1.54725 6.86697 0.010554 0.024859 0.063702
12.39358 3.95792 6.86773 0.014835 0.013982 0.058618
11.01827 1.55654 6.86674 0.013029 0.003171 0.059177
9.64516 3.95556 6.87520 0.103875 0.004959 -0.103268
9.63219 8.75335 6.86568 0.009421 0.027430 0.052228
8.26103 6.36441 6.88910 0.115807 0.199071 -0.275374
6.86741 8.76147 6.86586 0.006955 0.031373 0.052504
11.01331 6.35667 6.86817 0.010082 0.018607 0.054356
7.98621 3.69874 9.26827 0.019155 0.415714 -0.408704
7.92600 5.24414 9.08260 1.169607 1.540089 -0.336599
5.52573 4.63185 9.41226 -0.172289 0.217528 -0.144133
4.58636 5.88142 9.36543 -0.063398 0.011997 -0.066031
7.38058 4.47729 9.20661 -1.308513 -2.467691 -0.205131
4.60105 4.91544 9.22008 -0.053612 -0.410318 0.434275
8.81200 4.06060 11.28604 -0.683833 0.263164 0.723426
6.59502 5.24120 11.57949 -0.823621 1.936875 0.495477
7.38143 4.06629 11.62446 1.660300 -2.030226 0.429492
-----------------------------------------------------------------------------------
total drift: 0.000140 0.000921 -0.005310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6287626532 eV
energy without entropy= -454.6295241826 energy(sigma->0) = -454.62901650
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.790
6 0.376 0.213 7.203 7.791
7 0.375 0.213 7.202 7.790
8 0.375 0.213 7.202 7.791
9 0.375 0.213 7.203 7.791
10 0.375 0.213 7.202 7.790
11 0.375 0.214 7.202 7.790
12 0.375 0.214 7.202 7.790
13 0.375 0.213 7.203 7.791
14 0.375 0.213 7.202 7.791
15 0.375 0.214 7.202 7.790
16 0.375 0.213 7.202 7.790
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 7.197 7.834
25 0.365 0.273 7.197 7.836
26 0.366 0.273 7.198 7.837
27 0.365 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.834
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 7.833
33 0.367 0.277 7.191 7.835
34 0.366 0.275 7.200 7.842
35 0.366 0.275 7.192 7.833
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.366 0.273 7.198 7.837
39 0.365 0.273 7.199 7.837
40 0.366 0.274 7.198 7.839
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.367 0.275 7.200 7.842
44 0.366 0.273 7.199 7.839
45 0.365 0.272 7.201 7.838
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.196 7.839
48 0.366 0.274 7.199 7.839
49 0.364 0.229 7.208 7.801
50 0.375 0.214 7.209 7.797
51 0.356 0.214 7.205 7.775
52 0.376 0.215 7.207 7.798
53 0.374 0.218 7.221 7.813
54 0.376 0.216 7.203 7.795
55 0.377 0.216 7.210 7.803
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 0.378 0.218 7.212 7.808
61 0.377 0.217 7.199 7.794
62 0.379 0.217 7.220 7.816
63 0.376 0.217 7.201 7.795
64 0.377 0.218 7.200 7.795
65 1.148 0.625 0.351 2.124
66 1.198 0.693 0.385 2.276
67 1.161 0.660 0.348 2.169
68 1.173 0.629 0.351 2.152
69 0.147 0.646 0.000 0.793
70 0.147 0.639 0.000 0.787
71 0.155 0.621 0.000 0.777
72 0.155 0.628 0.000 0.783
73 0.521 0.698 0.117 1.336
--------------------------------------------------
tot 29.49 21.48 462.42 513.39
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 -0.000 -0.000 0.000 0.000
38 -0.000 -0.000 0.000 0.000
39 -0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 -0.000 -0.000 0.000 0.000
46 -0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 -0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 -0.000 0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 -0.000 0.000 -0.000 0.000
70 0.000 0.000 -0.000 0.000
71 -0.000 0.000 0.000 0.000
72 -0.000 0.000 0.000 0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6810.120
User time (sec): 5176.964
System time (sec): 1633.156
Elapsed time (sec): 6822.396
Maximum memory used (kb): 213284.
Average memory used (kb): N/A
Minor page faults: 167484
Major page faults: 0
Voluntary context switches: 3979