iterations/neb0_image02_iter14_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 2024.09.18 09:00:26
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.914 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.412 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.80 26 2.80
19 2.80
4 0.162 0.914 0.001- 8 2.77 2 2.77 6 2.77 3 2.77 9 2.77 12 2.77 23 2.80 32 2.80
26 2.80
5 0.912 0.414 0.001- 8 2.77 6 2.77 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.912 0.164 0.001- 9 2.77 5 2.77 13 2.77 8 2.77 4 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.162 0.164 0.001- 5 2.77 4 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.912 0.914 0.001- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 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 12 2.77 16 2.77 5 2.77 17 2.80 28 2.80
20 2.80
11 0.662 0.914 0.001- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.162 0.664 0.001- 3 2.77 9 2.77 4 2.77 10 2.77 16 2.77 14 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 15 2.77 7 2.77 14 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.414 0.001- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80
27 2.80
15 0.412 0.164 0.001- 11 2.77 13 2.77 14 2.77 16 2.77 2 2.77 8 2.77 31 2.80 21 2.80
22 2.80
16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80
27 2.80
17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.76 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 41 2.76 44 2.76 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.496 0.747 0.080- 45 2.76 38 2.76 41 2.77 21 2.77 17 2.77 25 2.77 23 2.77 26 2.77
18 2.77 3 2.80 1 2.80 2 2.80
20 0.996 0.497 0.080- 36 2.76 34 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 35 2.77
18 2.77 16 2.80 10 2.80 5 2.80
21 0.496 0.997 0.080- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.246 0.247 0.080- 33 2.76 39 2.76 24 2.77 31 2.77 20 2.77 35 2.77 27 2.77 23 2.77
21 2.77 16 2.80 15 2.80 8 2.80
23 0.246 0.997 0.080- 39 2.76 46 2.76 45 2.76 21 2.77 24 2.77 19 2.77 32 2.77 22 2.77
26 2.77 8 2.79 2 2.80 4 2.80
24 0.996 0.247 0.080- 44 2.75 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 35 2.77 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.496 0.497 0.080- 41 2.76 43 2.76 42 2.76 26 2.77 19 2.77 27 2.77 31 2.77 29 2.77
18 2.77 14 2.80 3 2.80 7 2.80
26 0.246 0.747 0.080- 45 2.76 47 2.76 43 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77
23 2.77 12 2.80 3 2.80 4 2.80
27 0.246 0.497 0.080- 34 2.76 43 2.76 33 2.76 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77
25 2.77 16 2.80 12 2.80 14 2.80
28 0.996 0.747 0.080- 40 2.76 47 2.76 34 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 2.75 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.746 0.997 0.080- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 17 2.77 21 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 37 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.996 0.997 0.080- 46 2.76 47 2.76 48 2.76 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 0.157- 35 2.76 22 2.76 31 2.76 27 2.76 34 2.77 43 2.77 39 2.77 37 2.78
42 2.78 49 2.79 50 2.80 51 2.81
34 0.080 0.580 0.157- 27 2.76 20 2.76 35 2.76 28 2.76 33 2.77 47 2.77 43 2.77 40 2.77
36 2.78 53 2.79 55 2.79 51 2.82
35 0.080 0.330 0.158- 33 2.76 34 2.76 22 2.77 39 2.77 36 2.77 20 2.77 24 2.77 46 2.78
44 2.78 51 2.79 58 2.79 57 2.79
36 0.829 0.580 0.157- 20 2.76 18 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.580 0.080 0.157- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.78 39 2.78
38 2.78 50 2.79 56 2.80 52 2.82
38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 40 2.77 45 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.330 0.080 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.829 0.830 0.157- 28 2.76 17 2.76 30 2.76 47 2.77 37 2.77 48 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.80 56 2.80
41 0.580 0.579 0.157- 25 2.76 18 2.76 19 2.77 42 2.77 43 2.77 44 2.77 36 2.77 38 2.78
45 2.78 64 2.80 62 2.81 60 2.81
42 0.580 0.330 0.157- 29 2.75 31 2.76 25 2.76 48 2.77 37 2.77 41 2.77 44 2.77 43 2.77
33 2.78 49 2.78 60 2.82 52 2.83
43 0.330 0.580 0.157- 25 2.76 27 2.76 26 2.77 41 2.77 33 2.77 34 2.77 45 2.77 42 2.77
47 2.77 53 2.78 49 2.80 62 2.81
44 0.830 0.330 0.157- 24 2.75 29 2.76 18 2.76 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 59 2.81 60 2.81
45 0.329 0.830 0.157- 19 2.76 26 2.76 23 2.76 39 2.77 47 2.77 43 2.77 46 2.77 38 2.77
41 2.78 63 2.80 61 2.80 62 2.82
46 0.079 0.080 0.157- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.079 0.830 0.157- 26 2.76 28 2.76 32 2.76 40 2.77 34 2.77 53 2.77 45 2.77 46 2.77
48 2.77 43 2.77 63 2.80 54 2.80
48 0.829 0.080 0.157- 30 2.76 32 2.76 29 2.77 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77
47 2.77 59 2.80 54 2.80 52 2.81
49 0.416 0.411 0.236- 65 2.70 52 2.75 60 2.76 62 2.78 42 2.78 50 2.78 33 2.79 43 2.80
51 2.80 53 2.81
50 0.414 0.161 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.78 37 2.79 39 2.79 51 2.79
33 2.80
51 0.162 0.413 0.237- 58 2.78 55 2.79 57 2.79 35 2.79 50 2.79 49 2.80 53 2.80 33 2.81
34 2.82
52 0.663 0.162 0.237- 49 2.75 54 2.76 59 2.77 60 2.77 50 2.77 56 2.78 48 2.81 37 2.82
42 2.83
53 0.163 0.665 0.235- 63 2.75 68 2.76 54 2.76 62 2.77 47 2.77 43 2.78 34 2.79 51 2.80
55 2.80 49 2.81
54 0.913 0.913 0.236- 53 2.76 52 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.80
40 2.80
55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.77 36 2.78 58 2.78 51 2.79 40 2.79 34 2.79
53 2.80
56 0.663 0.912 0.236- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.78 38 2.80 40 2.80
37 2.80
57 0.163 0.161 0.236- 63 2.75 59 2.77 61 2.77 50 2.78 51 2.79 58 2.79 46 2.79 35 2.79
39 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.78 55 2.78 57 2.79 35 2.79 44 2.79
36 2.80
59 0.913 0.162 0.236- 58 2.77 57 2.77 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 52 2.77 62 2.77 44 2.81 41 2.81
42 2.82
61 0.413 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.663 0.237- 66 2.42 64 2.76 61 2.76 53 2.77 60 2.77 63 2.77 49 2.78 41 2.81
43 2.81 45 2.82
63 0.163 0.913 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.80
46 2.81
64 0.663 0.662 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.524 0.373 0.321- 69 1.00 66 1.81 49 2.70
66 0.432 0.560 0.312- 69 1.18 65 1.81 62 2.42
67 0.256 0.479 0.324- 70 0.97 68 1.53
68 0.108 0.605 0.322- 70 0.95 67 1.53 53 2.76
69 0.432 0.459 0.325- 65 1.00 66 1.18
70 0.161 0.508 0.316- 68 0.95 67 0.97
71 0.601 0.411 0.387-
72 0.302 0.551 0.399-
73 0.447 0.441 0.397-
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)
0.662317620 0.663886370 0.000721100
0.412393200 0.913760620 0.000654080
0.412419040 0.663843550 0.000758340
0.162389000 0.913894070 0.000646360
0.912404090 0.413727620 0.000746030
0.912376730 0.163812780 0.000683080
0.662417070 0.413802160 0.000663100
0.162314570 0.163837480 0.000720190
0.912340900 0.913908670 0.000743460
0.912310990 0.663884980 0.000732580
0.662357760 0.913810050 0.000695620
0.162376900 0.663852220 0.000758480
0.662484000 0.163733100 0.000694170
0.412460420 0.413792730 0.000760950
0.412439800 0.163774020 0.000748680
0.162394120 0.413792620 0.000707320
0.745812350 0.746922630 0.079674320
0.745861920 0.497051850 0.079634710
0.495778690 0.747070950 0.079774270
0.996177010 0.497005720 0.079861920
0.495671710 0.997001630 0.079662490
0.245675790 0.247427950 0.079839380
0.245851320 0.997140860 0.079577450
0.996164170 0.247433600 0.079883720
0.495538410 0.497207850 0.079711690
0.245786880 0.746958810 0.079740820
0.245560310 0.497048970 0.079885090
0.996060330 0.746574100 0.079742620
0.745853610 0.247035300 0.079662750
0.745783850 0.997064200 0.079699730
0.495270710 0.247281970 0.079758400
0.995967440 0.996804770 0.079700960
0.329051230 0.330073310 0.157420820
0.079507180 0.579858430 0.157266260
0.080289980 0.330273590 0.157828790
0.829324480 0.579606230 0.157032670
0.579623530 0.080055750 0.157084630
0.579473860 0.829776240 0.157075770
0.329505150 0.079614050 0.157051260
0.829412370 0.830032790 0.156938670
0.579548220 0.579387340 0.157191690
0.579793000 0.329572940 0.156949440
0.329620470 0.579678100 0.157286720
0.829521340 0.329659600 0.157065500
0.329265780 0.829909670 0.157048430
0.079150250 0.079948050 0.156974100
0.079304230 0.829838550 0.157124230
0.829225860 0.080050470 0.157205720
0.415725700 0.411033300 0.235748240
0.414044760 0.160843540 0.236038850
0.162172780 0.412851800 0.236954640
0.663407410 0.162471430 0.237037680
0.163059720 0.665052900 0.235419350
0.912563840 0.912988830 0.236174980
0.910740160 0.663778460 0.235518490
0.662980360 0.912389360 0.236144900
0.163353360 0.161037240 0.236102590
0.912030660 0.412347250 0.236153670
0.913227400 0.162253970 0.236206340
0.663695870 0.412181030 0.236727200
0.413431450 0.911845410 0.236192750
0.413900190 0.662562070 0.236795380
0.163415830 0.912543650 0.236146670
0.662857470 0.662350440 0.236266350
0.524448920 0.372855100 0.321211710
0.432209090 0.559699000 0.311766370
0.255774910 0.479421820 0.324075540
0.108106820 0.604641920 0.322405950
0.431942430 0.459493270 0.325184450
0.160609680 0.507612630 0.315928790
0.600754200 0.411439560 0.387495070
0.302075720 0.550644040 0.399237730
0.447007810 0.440502130 0.397059120
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)
0.66231762 0.66388637 0.00072110
0.41239320 0.91376062 0.00065408
0.41241904 0.66384355 0.00075834
0.16238900 0.91389407 0.00064636
0.91240409 0.41372762 0.00074603
0.91237673 0.16381278 0.00068308
0.66241707 0.41380216 0.00066310
0.16231457 0.16383748 0.00072019
0.91234090 0.91390867 0.00074346
0.91231099 0.66388498 0.00073258
0.66235776 0.91381005 0.00069562
0.16237690 0.66385222 0.00075848
0.66248400 0.16373310 0.00069417
0.41246042 0.41379273 0.00076095
0.41243980 0.16377402 0.00074868
0.16239412 0.41379262 0.00070732
0.74581235 0.74692263 0.07967432
0.74586192 0.49705185 0.07963471
0.49577869 0.74707095 0.07977427
0.99617701 0.49700572 0.07986192
0.49567171 0.99700163 0.07966249
0.24567579 0.24742795 0.07983938
0.24585132 0.99714086 0.07957745
0.99616417 0.24743360 0.07988372
0.49553841 0.49720785 0.07971169
0.24578688 0.74695881 0.07974082
0.24556031 0.49704897 0.07988509
0.99606033 0.74657410 0.07974262
0.74585361 0.24703530 0.07966275
0.74578385 0.99706420 0.07969973
0.49527071 0.24728197 0.07975840
0.99596744 0.99680477 0.07970096
0.32905123 0.33007331 0.15742082
0.07950718 0.57985843 0.15726626
0.08028998 0.33027359 0.15782879
0.82932448 0.57960623 0.15703267
0.57962353 0.08005575 0.15708463
0.57947386 0.82977624 0.15707577
0.32950515 0.07961405 0.15705126
0.82941237 0.83003279 0.15693867
0.57954822 0.57938734 0.15719169
0.57979300 0.32957294 0.15694944
0.32962047 0.57967810 0.15728672
0.82952134 0.32965960 0.15706550
0.32926578 0.82990967 0.15704843
0.07915025 0.07994805 0.15697410
0.07930423 0.82983855 0.15712423
0.82922586 0.08005047 0.15720572
0.41572570 0.41103330 0.23574824
0.41404476 0.16084354 0.23603885
0.16217278 0.41285180 0.23695464
0.66340741 0.16247143 0.23703768
0.16305972 0.66505290 0.23541935
0.91256384 0.91298883 0.23617498
0.91074016 0.66377846 0.23551849
0.66298036 0.91238936 0.23614490
0.16335336 0.16103724 0.23610259
0.91203066 0.41234725 0.23615367
0.91322740 0.16225397 0.23620634
0.66369587 0.41218103 0.23672720
0.41343145 0.91184541 0.23619275
0.41390019 0.66256207 0.23679538
0.16341583 0.91254365 0.23614667
0.66285747 0.66235044 0.23626635
0.52444892 0.37285510 0.32121171
0.43220909 0.55969900 0.31176637
0.25577491 0.47942182 0.32407554
0.10810682 0.60464192 0.32240595
0.43194243 0.45949327 0.32518445
0.16060968 0.50761263 0.31592879
0.60075420 0.41143956 0.38749507
0.30207572 0.55064404 0.39923773
0.44700781 0.44050213 0.39705912
position of ions in cartesian coordinates (Angst):
11.02326923 6.37432925 0.02094969
9.63754762 8.77350600 0.01900260
8.25243148 6.37391812 0.02203161
6.86651601 8.77478733 0.01877832
12.40921036 3.97242087 0.02167397
11.02351676 1.57285440 0.01984512
9.63804266 3.97313657 0.01926465
2.70779007 1.57309155 0.02092326
15.18123812 8.77492751 0.02159931
13.79491284 6.37431591 0.02128322
12.40915353 8.77398060 0.02020944
5.48028752 6.37400136 0.02203567
8.25253953 1.57208935 0.02016731
6.86674619 3.97304603 0.02210743
5.48055151 1.57248224 0.02175096
4.09428570 3.97304497 0.02054935
12.40927420 7.17160494 2.31473113
11.02467775 4.77246151 2.31358036
9.63799840 7.17302904 2.31763492
13.79964022 4.77201859 2.32018136
11.02229040 9.57274760 2.31438744
4.09538706 2.37568851 2.31952652
8.25332871 9.57408442 2.31191682
12.41600745 2.37574276 2.32081470
8.25023099 4.77395935 2.31581682
6.86574274 7.17195232 2.31666311
5.47786823 4.77243386 2.32085450
15.18181628 7.16825852 2.31671541
9.63863153 2.37191846 2.31439499
13.79560535 9.57334837 2.31546935
6.86181156 2.37428688 2.31717385
16.56792748 9.57085744 2.31550508
5.47790253 3.16921095 4.57345443
4.09590396 5.56753192 4.56896409
2.72102185 3.17113395 4.58530695
12.40765477 5.56511041 4.56217774
6.87001269 0.76865821 4.56368730
11.02439091 7.96712690 4.56342990
4.09452686 0.76441721 4.56271782
13.79685616 7.96959018 4.55944681
9.63719713 5.56300873 4.56679765
8.25507750 3.16440663 4.55975971
6.86788516 5.56580047 4.56955851
11.02427085 3.16523870 4.56313153
8.25109879 7.96840804 4.56263561
1.32071882 0.76762412 4.56047614
5.47940601 7.96772518 4.56483778
9.63729931 0.76860751 4.56720526
6.88765126 3.94655126 6.84905487
5.48210057 1.54434513 6.85749779
4.08661634 3.96401165 6.88410370
8.25578328 1.55997538 6.88651621
5.49451378 6.38552973 6.83949982
15.17861074 8.76609563 6.86145269
13.77690671 6.37329315 6.84238008
12.40818071 8.76033980 6.86057880
2.70378404 1.54620495 6.85934959
12.39741817 3.95916720 6.86083359
11.02430687 1.55788742 6.86236378
9.64323394 3.95757123 6.87749602
9.63844172 8.75511704 6.86196895
8.26174902 6.36161394 6.87947681
6.87041439 8.76182122 6.86063022
11.02074014 6.35958197 6.86410721
7.88141572 3.57998187 9.33197476
7.89452172 5.37397041 9.05756486
5.49340126 4.60318613 9.41517593
4.55037131 5.80549150 9.36667031
7.33607990 4.41184143 9.44739244
4.59458827 4.87386123 9.17849320
8.94129568 3.95045198 11.25766621
6.40155045 5.28702888 11.59881880
7.39783183 4.22949731 11.53552492
--------------------------------------------------------------------------------------------------------
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 4652 (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) : 0.4222293E+04 (-0.2538122E+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 246,
dipolmoment 0.000000 0.000000 -0.000277 electrons x Angstroem
Tr[quadrupol] -14405.649369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.002344 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64992643
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403545.37191243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.42565237
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00035083
eigenvalues EBANDS = 2476.26608218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.29291627 eV
energy without entropy = 4222.29256544 energy(sigma->0) = 4222.29279933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4324565E+04 (-0.3922301E+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 246,
dipolmoment 0.000000 0.000000 -0.000277 electrons x Angstroem
Tr[quadrupol] -14405.649369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.002344 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64992643
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403545.37191243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.42565237
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00102811
eigenvalues EBANDS = -1848.29707328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.27161813 eV
energy without entropy = -102.27059001 energy(sigma->0) = -102.27127542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3228431E+03 (-0.3014708E+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 246,
dipolmoment 0.000000 0.000000 -0.000277 electrons x Angstroem
Tr[quadrupol] -14405.649369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.002344 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64992643
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403545.37191243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.42565237
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01008376
eigenvalues EBANDS = -2171.15127202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.11470499 eV
energy without entropy = -425.12478875 energy(sigma->0) = -425.11806624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10584
total energy-change (2. order) :-0.8582592E+01 (-0.8471717E+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 246,
dipolmoment 0.000000 0.000000 -0.000277 electrons x Angstroem
Tr[quadrupol] -14405.649369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.002344 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64992643
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403545.37191243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.42565237
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01191731
eigenvalues EBANDS = -2179.73569729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.69729672 eV
energy without entropy = -433.70921402 energy(sigma->0) = -433.70126915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.2992830E+00 (-0.2986048E+00)
number of electron 674.0000013 magnetization 69.8748833
augmentation part 188.2430043 magnetization 53.6028838
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.000277 electrons x Angstroem
Tr[quadrupol] -14405.649369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.002344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98433E+01 rms(broyden)= 0.98430E+01
rms(prec ) = 0.99216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64992643
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403545.37191243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.42565237
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01213486
eigenvalues EBANDS = -2180.03519780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.99657968 eV
energy without entropy = -434.00871453 energy(sigma->0) = -434.00062463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9670
total energy-change (2. order) : 0.4221967E+02 (-0.1080432E+02)
number of electron 674.0000014 magnetization 67.5993112
augmentation part 200.0549726 magnetization 51.1261584
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.955372 electrons x Angstroem
Tr[quadrupol] -14391.595545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026702 eV
added-field ion interaction 19.494201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76713E+01 rms(broyden)= 0.76704E+01
rms(prec ) = 0.83675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7845
0.7845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.11976988
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402671.86514756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61601519
PAW double counting = 51945.60393758 -50237.55971196
entropy T*S EENTRO = 0.00329836
eigenvalues EBANDS = -2945.16596303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.77690834 eV
energy without entropy = -391.78020670 energy(sigma->0) = -391.77800779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11348
total energy-change (2. order) :-0.4183416E+03 (-0.4123809E+02)
number of electron 674.0000013 magnetization 66.2620118
augmentation part 181.5791270 magnetization 44.8341396
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.943289 electrons x Angstroem
Tr[quadrupol] -14403.039159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.410355 eV
added-field ion interaction -348.837470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14695E+02 rms(broyden)= 0.14694E+02
rms(prec ) = 0.20089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5390
0.9372 0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1003.40444587
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403587.19216076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.70575855
PAW double counting = 55084.03301823 -53401.55961799
entropy T*S EENTRO = -0.01314037
eigenvalues EBANDS = -2042.96773150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.11853478 eV
energy without entropy = -810.10539441 energy(sigma->0) = -810.11415466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10009
total energy-change (2. order) : 0.3198518E+03 (-0.1119572E+02)
number of electron 674.0000014 magnetization 62.8970634
augmentation part 194.7110340 magnetization 51.0013086
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.444632 electrons x Angstroem
Tr[quadrupol] -14412.748583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061054 eV
added-field ion interaction 63.959227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90272E+01 rms(broyden)= 0.90269E+01
rms(prec ) = 0.10181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5978
1.3322 0.3138 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.55044437
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403411.19356859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34406211
PAW double counting = 56759.47712440 -55099.25928702
entropy T*S EENTRO = -0.00983162
eigenvalues EBANDS = -2289.64659507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -490.26675822 eV
energy without entropy = -490.25692661 energy(sigma->0) = -490.26348102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10223
total energy-change (2. order) : 0.7939736E+02 (-0.7099086E+01)
number of electron 674.0000014 magnetization 59.8289810
augmentation part 200.5109447 magnetization 49.2600467
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.369552 electrons x Angstroem
Tr[quadrupol] -14386.090352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003995 eV
added-field ion interaction -13.053640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57387E+01 rms(broyden)= 0.57384E+01
rms(prec ) = 0.75771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
1.8112 0.6082 0.3338 0.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.59463597
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402647.65627370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.92281590
PAW double counting = 60138.53508822 -58515.21744515
entropy T*S EENTRO = -0.02514401
eigenvalues EBANDS = -2866.49397031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.86939989 eV
energy without entropy = -410.84425588 energy(sigma->0) = -410.86101855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.3036092E+02 (-0.3401228E+01)
number of electron 674.0000014 magnetization 57.9932558
augmentation part 200.4215826 magnetization 43.6125460
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.795621 electrons x Angstroem
Tr[quadrupol] -14408.799409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.094325 eV
added-field ion interaction -47.354209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38709E+01 rms(broyden)= 0.38708E+01
rms(prec ) = 0.54386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
1.9365 0.5903 0.5903 0.3185 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.20373640
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403171.66276430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58813811
PAW double counting = 61308.32020417 -59684.04545619
entropy T*S EENTRO = -0.00918300
eigenvalues EBANDS = -2283.37404942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.50848103 eV
energy without entropy = -380.49929803 energy(sigma->0) = -380.50542003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) : 0.2754800E+01 (-0.1937649E+01)
number of electron 674.0000014 magnetization 56.5427816
augmentation part 200.5194923 magnetization 38.8335984
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.224868 electrons x Angstroem
Tr[quadrupol] -14418.103627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001479 eV
added-field ion interaction -9.284840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37242E+01 rms(broyden)= 0.37237E+01
rms(prec ) = 0.46449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
2.1281 0.5726 0.5726 0.3727 0.1210 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.36595173
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403356.74879223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40769466
PAW double counting = 61759.20459747 -60136.22150604
entropy T*S EENTRO = -0.00121058
eigenvalues EBANDS = -2133.23130971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.75368152 eV
energy without entropy = -377.75247093 energy(sigma->0) = -377.75327799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10090
total energy-change (2. order) : 0.2146568E+01 (-0.7181241E+00)
number of electron 674.0000014 magnetization 55.2458678
augmentation part 200.4455503 magnetization 40.4660657
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.429391 electrons x Angstroem
Tr[quadrupol] -14412.999581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005394 eV
added-field ion interaction 19.010721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28742E+01 rms(broyden)= 0.28741E+01
rms(prec ) = 0.36020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6600
2.0568 0.6282 0.6282 0.4604 0.4604 0.1207 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.65759802
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403241.85279683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.09569425
PAW double counting = 62245.91063139 -60629.22351078
entropy T*S EENTRO = 0.00570820
eigenvalues EBANDS = -2265.67133074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.60711331 eV
energy without entropy = -375.61282151 energy(sigma->0) = -375.60901604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10140
total energy-change (2. order) : 0.4499517E+01 (-0.2781345E+00)
number of electron 674.0000014 magnetization 54.3650711
augmentation part 200.9718415 magnetization 38.7439794
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.761361 electrons x Angstroem
Tr[quadrupol] -14405.657330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016958 eV
added-field ion interaction 24.621874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21831E+01 rms(broyden)= 0.21831E+01
rms(prec ) = 0.28352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6334
2.0614 0.6846 0.6846 0.4710 0.4710 0.1207 0.3308 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.25718666
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403083.76751429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70391136
PAW double counting = 61885.74327876 -60267.13870999
entropy T*S EENTRO = -0.00401442
eigenvalues EBANDS = -2427.37262763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.10759635 eV
energy without entropy = -371.10358193 energy(sigma->0) = -371.10625821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) : 0.3908757E+00 (-0.1422899E+00)
number of electron 674.0000014 magnetization 52.6365864
augmentation part 201.0594067 magnetization 37.1458416
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.850765 electrons x Angstroem
Tr[quadrupol] -14401.346318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021175 eV
added-field ion interaction 27.513140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13908E+01 rms(broyden)= 0.13907E+01
rms(prec ) = 0.16258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6322
2.0618 0.8460 0.8460 0.4762 0.4762 0.3935 0.1207 0.2580 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.14423628
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402999.11204332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.31994499
PAW double counting = 61861.36658179 -60242.91178024
entropy T*S EENTRO = -0.01499423
eigenvalues EBANDS = -2511.97955912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.71672066 eV
energy without entropy = -370.70172643 energy(sigma->0) = -370.71172258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.5664806E+01 (-0.1512646E+00)
number of electron 674.0000014 magnetization 51.0582808
augmentation part 201.0483224 magnetization 35.6538908
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.877839 electrons x Angstroem
Tr[quadrupol] -14397.209034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022544 eV
added-field ion interaction 51.960850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13786E+01 rms(broyden)= 0.13785E+01
rms(prec ) = 0.15581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6300
1.9893 0.8528 0.8528 0.6292 0.6292 0.3860 0.3860 0.1207 0.2545 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.59057671
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402914.70518378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.67792079
PAW double counting = 61911.11941220 -60293.06248160
entropy T*S EENTRO = -0.00977873
eigenvalues EBANDS = -2621.46288526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.38152647 eV
energy without entropy = -376.37174774 energy(sigma->0) = -376.37826689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.3839765E+01 (-0.1514362E+00)
number of electron 674.0000014 magnetization 48.8016122
augmentation part 200.5708973 magnetization 33.2093623
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.674798 electrons x Angstroem
Tr[quadrupol] -14399.125120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013321 eV
added-field ion interaction 27.862484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10650E+01 rms(broyden)= 0.10650E+01
rms(prec ) = 0.11796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
1.8551 1.1282 1.1282 0.7734 0.7734 0.1207 0.4387 0.3590 0.3590 0.2627
0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.50143344
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402991.01666131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.40183700
PAW double counting = 61862.12240537 -60241.75382851
entropy T*S EENTRO = -0.00535231
eigenvalues EBANDS = -2524.94201831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.22129143 eV
energy without entropy = -380.21593912 energy(sigma->0) = -380.21950732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.6034287E+01 (-0.2197734E+00)
number of electron 674.0000014 magnetization 46.3420988
augmentation part 200.1568175 magnetization 31.3416565
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.479103 electrons x Angstroem
Tr[quadrupol] -14401.942757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006715 eV
added-field ion interaction 16.923310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92145E+00 rms(broyden)= 0.92142E+00
rms(prec ) = 0.95701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
1.5876 1.5876 1.5073 0.7084 0.7084 0.6230 0.3637 0.3637 0.1207 0.2670
0.2366 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.56886576
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403068.76062778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.51409997
PAW double counting = 61791.49623576 -60169.14110417
entropy T*S EENTRO = -0.00722426
eigenvalues EBANDS = -2440.39671717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.25557870 eV
energy without entropy = -386.24835444 energy(sigma->0) = -386.25317061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) :-0.4375109E+01 (-0.1059363E+00)
number of electron 674.0000014 magnetization 44.6195653
augmentation part 200.1561284 magnetization 30.1156542
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.523778 electrons x Angstroem
Tr[quadrupol] -14401.222682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008026 eV
added-field ion interaction 27.877843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68761E+00 rms(broyden)= 0.68760E+00
rms(prec ) = 0.74401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
1.8077 1.8077 1.1814 0.7133 0.7133 0.7337 0.4124 0.4124 0.3976 0.1207
0.2498 0.2498 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.52208812
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403050.52837285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.42854639
PAW double counting = 61771.78776564 -60149.72130419
entropy T*S EENTRO = -0.00408297
eigenvalues EBANDS = -2470.58622095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.63068762 eV
energy without entropy = -390.62660465 energy(sigma->0) = -390.62932663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10431
total energy-change (2. order) :-0.2281125E+01 (-0.5176714E-01)
number of electron 674.0000014 magnetization 42.7607136
augmentation part 200.2407163 magnetization 28.9745534
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.616296 electrons x Angstroem
Tr[quadrupol] -14400.013316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011112 eV
added-field ion interaction 38.318435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78143E+00 rms(broyden)= 0.78142E+00
rms(prec ) = 0.92671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6951
1.9738 1.9738 0.9308 0.9308 0.7683 0.7683 0.4997 0.4012 0.4012 0.1207
0.2777 0.2777 0.2192 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.95959407
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403014.12533375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.93281889
PAW double counting = 61735.84386791 -60114.23777227
entropy T*S EENTRO = -0.00850421
eigenvalues EBANDS = -2517.74737630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.91181246 eV
energy without entropy = -392.90330825 energy(sigma->0) = -392.90897772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10908
total energy-change (2. order) :-0.2016869E+01 (-0.4620733E-01)
number of electron 674.0000014 magnetization 40.9919118
augmentation part 200.2785343 magnetization 27.8452421
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.680873 electrons x Angstroem
Tr[quadrupol] -14399.475214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013562 eV
added-field ion interaction 44.365027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77643E+00 rms(broyden)= 0.77642E+00
rms(prec ) = 0.95031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
2.1126 2.1126 1.0454 1.0454 0.7345 0.7345 0.5472 0.5472 0.3643 0.3643
0.1207 0.2721 0.1875 0.2421 0.2209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.00373590
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402996.27359234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.59854565
PAW double counting = 61671.80186024 -60050.12290631
entropy T*S EENTRO = -0.01528868
eigenvalues EBANDS = -2542.39192879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.92868113 eV
energy without entropy = -394.91339245 energy(sigma->0) = -394.92358491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10997
total energy-change (2. order) :-0.1679457E+01 (-0.3466226E-01)
number of electron 674.0000014 magnetization 36.9443899
augmentation part 200.2449015 magnetization 24.4313124
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.693526 electrons x Angstroem
Tr[quadrupol] -14399.812825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014071 eV
added-field ion interaction 45.189492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70695E+00 rms(broyden)= 0.70694E+00
rms(prec ) = 0.85324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7677
2.4374 2.4374 1.2564 1.2564 0.7152 0.7152 0.6779 0.6779 0.3856 0.3856
0.1207 0.3178 0.2560 0.2506 0.1880 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.82769204
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403001.01642657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.42632202
PAW double counting = 61619.91230791 -59997.91685413
entropy T*S EENTRO = -0.01705059
eigenvalues EBANDS = -2539.29502220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.60813831 eV
energy without entropy = -396.59108772 energy(sigma->0) = -396.60245478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12430
total energy-change (2. order) :-0.3757503E+01 (-0.1267438E+00)
number of electron 674.0000014 magnetization 32.0854773
augmentation part 200.1483122 magnetization 21.0848094
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.635589 electrons x Angstroem
Tr[quadrupol] -14400.927798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011818 eV
added-field ion interaction 39.517998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58433E+00 rms(broyden)= 0.58431E+00
rms(prec ) = 0.68277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8184
3.2577 2.4100 1.4017 1.4017 0.7218 0.7218 0.7052 0.7052 0.4893 0.3846
0.3846 0.1207 0.3192 0.2594 0.2381 0.1881 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.15845045
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403022.39088893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.71361961
PAW double counting = 61544.03313375 -59921.57785385
entropy T*S EENTRO = -0.01725839
eigenvalues EBANDS = -2513.75573757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.36564172 eV
energy without entropy = -400.34838333 energy(sigma->0) = -400.35988893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12870
total energy-change (2. order) :-0.4224743E+01 (-0.1452746E+00)
number of electron 674.0000014 magnetization 27.7754211
augmentation part 200.0450214 magnetization 18.5759185
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.527404 electrons x Angstroem
Tr[quadrupol] -14402.087455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008137 eV
added-field ion interaction 28.070860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49823E+00 rms(broyden)= 0.49822E+00
rms(prec ) = 0.56474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
4.4861 2.3483 1.5095 1.5095 0.7276 0.7276 0.7252 0.7252 0.4733 0.4733
0.3780 0.3780 0.1207 0.2940 0.2591 0.2413 0.1881 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.71499367
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403038.50529346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.43808328
PAW double counting = 61450.95124712 -59828.06984051
entropy T*S EENTRO = -0.01662049
eigenvalues EBANDS = -2487.57384770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.59038489 eV
energy without entropy = -404.57376441 energy(sigma->0) = -404.58484473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12477
total energy-change (2. order) :-0.3088258E+01 (-0.9424690E-01)
number of electron 674.0000014 magnetization 25.0949729
augmentation part 199.9599462 magnetization 17.5963319
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.449056 electrons x Angstroem
Tr[quadrupol] -14404.240635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005899 eV
added-field ion interaction 38.638715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44247E+00 rms(broyden)= 0.44246E+00
rms(prec ) = 0.46482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8859
5.1235 2.3309 1.5514 1.5514 0.7282 0.7282 0.7085 0.7085 0.5350 0.5350
0.3809 0.3809 0.1207 0.2936 0.2747 0.2576 0.2323 0.1881 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.28508658
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403054.38322786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95173233
PAW double counting = 61369.16629982 -59745.90982638
entropy T*S EENTRO = -0.02414366
eigenvalues EBANDS = -2483.23545741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.67864339 eV
energy without entropy = -407.65449973 energy(sigma->0) = -407.67059550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11524
total energy-change (2. order) :-0.1716324E+01 (-0.3491141E-01)
number of electron 674.0000014 magnetization 23.0731479
augmentation part 199.9180854 magnetization 16.8084217
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.398960 electrons x Angstroem
Tr[quadrupol] -14405.351031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004656 eV
added-field ion interaction 40.279923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44416E+00 rms(broyden)= 0.44415E+00
rms(prec ) = 0.45840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8649
5.2910 2.3450 1.5750 1.5750 0.7300 0.7300 0.6980 0.6980 0.5584 0.5584
0.3844 0.3844 0.1207 0.3063 0.3063 0.2584 0.2347 0.1882 0.2033 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.92753749
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403062.33958430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.52267459
PAW double counting = 61330.75844051 -59707.38948209
entropy T*S EENTRO = -0.03099971
eigenvalues EBANDS = -2477.31444662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39496695 eV
energy without entropy = -409.36396723 energy(sigma->0) = -409.38463371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11051
total energy-change (2. order) :-0.8769161E+00 (-0.1678962E-01)
number of electron 674.0000014 magnetization 23.7158150
augmentation part 199.8886028 magnetization 18.5263358
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.349322 electrons x Angstroem
Tr[quadrupol] -14405.863248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003570 eV
added-field ion interaction 37.352807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46520E+00 rms(broyden)= 0.46520E+00
rms(prec ) = 0.48314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
5.1562 2.2844 1.5366 1.5366 0.5159 0.7245 0.7245 0.6939 0.6939 0.6471
0.6471 0.3832 0.3832 0.1207 0.3149 0.3149 0.2587 0.2381 0.2034 0.1881
0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.00150766
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403066.82786890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80182076
PAW double counting = 61307.47656671 -59684.06282297
entropy T*S EENTRO = -0.02940659
eigenvalues EBANDS = -2470.10257293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27188306 eV
energy without entropy = -410.24247647 energy(sigma->0) = -410.26208086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) : 0.2609070E+00 (-0.1726538E-02)
number of electron 674.0000014 magnetization 26.6992850
augmentation part 199.9007703 magnetization 21.1394741
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.375915 electrons x Angstroem
Tr[quadrupol] -14405.750049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004134 eV
added-field ion interaction 41.317995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45623E+00 rms(broyden)= 0.45623E+00
rms(prec ) = 0.47209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8753
5.0760 2.1886 1.6902 1.4755 1.4755 0.7234 0.7234 0.7907 0.7907 0.7089
0.7089 0.3833 0.3833 0.3780 0.1207 0.3141 0.2592 0.2592 0.2404 0.2034
0.1881 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.96613173
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403064.77509130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02584833
PAW double counting = 61317.05045652 -59693.69903315
entropy T*S EENTRO = -0.03078417
eigenvalues EBANDS = -2476.01939725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01097610 eV
energy without entropy = -409.98019193 energy(sigma->0) = -410.00071471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12212
total energy-change (2. order) : 0.7867400E+00 (-0.1598065E-01)
number of electron 674.0000014 magnetization 30.0836760
augmentation part 199.9747983 magnetization 22.7746709
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.466932 electrons x Angstroem
Tr[quadrupol] -14404.787221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006378 eV
added-field ion interaction 52.715074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45888E+00 rms(broyden)= 0.45887E+00
rms(prec ) = 0.49238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9950
5.5813 3.8272 2.2839 1.4447 1.4447 1.0622 1.0622 0.7205 0.7205 0.6639
0.6639 0.5491 0.3810 0.3810 0.1207 0.3554 0.3081 0.2602 0.2527 0.2385
0.1881 0.2033 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.36096609
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403046.22867851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70663800
PAW double counting = 61367.29089748 -59744.42306249
entropy T*S EENTRO = -0.02536391
eigenvalues EBANDS = -2505.37652596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22423608 eV
energy without entropy = -409.19887217 energy(sigma->0) = -409.21578145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13575
total energy-change (2. order) : 0.1546278E+00 (-0.1966829E-01)
number of electron 674.0000014 magnetization 33.1587471
augmentation part 200.0228420 magnetization 24.0310777
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.534984 electrons x Angstroem
Tr[quadrupol] -14404.132847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008373 eV
added-field ion interaction 61.994205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51186E+00 rms(broyden)= 0.51184E+00
rms(prec ) = 0.53140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
5.5233 5.1252 2.3143 1.4444 1.4444 1.0945 1.0945 0.7201 0.7201 0.6673
0.6673 0.5275 0.3813 0.3813 0.3719 0.1207 0.3089 0.2681 0.2559 0.1881
0.2033 0.2350 0.2350 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.63810251
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403031.26987563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19836742
PAW double counting = 61368.04931709 -59745.21798263
entropy T*S EENTRO = -0.01098909
eigenvalues EBANDS = -2529.92744118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06960831 eV
energy without entropy = -409.05861922 energy(sigma->0) = -409.06594528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11931
total energy-change (2. order) : 0.3144663E+00 (-0.9371504E-02)
number of electron 674.0000014 magnetization 30.2730374
augmentation part 200.0253544 magnetization 20.2648192
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.591711 electrons x Angstroem
Tr[quadrupol] -14403.499772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010243 eV
added-field ion interaction 68.567764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60093E+00 rms(broyden)= 0.60093E+00
rms(prec ) = 0.60774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
6.0907 3.6685 2.2874 1.4454 1.4454 1.1110 1.1110 0.7207 0.7207 0.6631
0.6631 0.5671 0.3785 0.3813 0.3813 0.3663 0.1207 0.3099 0.2714 0.2585
0.2380 0.2380 0.2033 0.1881 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.20979209
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403021.14093743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.77443978
PAW double counting = 61379.77298407 -59756.93419817
entropy T*S EENTRO = -0.00598235
eigenvalues EBANDS = -2546.90213323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75514204 eV
energy without entropy = -408.74915969 energy(sigma->0) = -408.75314793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) :-0.9510014E+00 (-0.5635857E-02)
number of electron 674.0000014 magnetization 20.1331028
augmentation part 200.0180122 magnetization 10.8513161
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.447949 electrons x Angstroem
Tr[quadrupol] -14403.127266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005870 eV
added-field ion interaction 33.197412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53504E+00 rms(broyden)= 0.53504E+00
rms(prec ) = 0.55597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0358
8.8367 2.1745 1.8581 1.8581 1.5368 1.5368 1.1189 1.1189 0.7210 0.7210
0.6669 0.6669 0.5670 0.4871 0.3816 0.3816 0.1207 0.3525 0.3067 0.2595
0.2532 0.2391 0.1881 0.2037 0.2032 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.84381248
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403030.86530415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71712099
PAW double counting = 61355.43193002 -59732.52410409
entropy T*S EENTRO = -0.00869406
eigenvalues EBANDS = -2501.77179781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.70614343 eV
energy without entropy = -409.69744937 energy(sigma->0) = -409.70324541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15062
total energy-change (2. order) :-0.1366521E+01 (-0.8281276E-01)
number of electron 674.0000014 magnetization 12.2148012
augmentation part 199.9659733 magnetization 7.1659594
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.127342 electrons x Angstroem
Tr[quadrupol] -14406.363252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction 5.257958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54447E+00 rms(broyden)= 0.54444E+00
rms(prec ) = 0.55258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
12.6901 2.1119 2.1119 2.0747 1.7108 1.7108 1.1069 1.1069 0.7214 0.7214
0.7104 0.7104 0.5881 0.5881 0.3814 0.3814 0.1207 0.3648 0.3104 0.3030
0.2601 0.2490 0.2388 0.2033 0.1881 0.1731 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.90975489
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403072.97374272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25116179
PAW double counting = 61275.85393717 -59652.75209532
entropy T*S EENTRO = -0.03075324
eigenvalues EBANDS = -2431.80181990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07266413 eV
energy without entropy = -411.04191090 energy(sigma->0) = -411.06241305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14348
total energy-change (2. order) :-0.1245518E+01 (-0.3728434E-01)
number of electron 674.0000014 magnetization 7.4594554
augmentation part 199.8972783 magnetization 5.4864951
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.011266 electrons x Angstroem
Tr[quadrupol] -14409.999377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.767668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56878E+00 rms(broyden)= 0.56875E+00
rms(prec ) = 0.61900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
14.9671 2.1012 2.1012 2.0139 1.7873 1.7873 1.0809 1.0809 0.7220 0.7220
0.7292 0.7292 0.5730 0.5730 0.3809 0.3809 0.1207 0.3575 0.3575 0.3095
0.2603 0.2603 0.2486 0.2399 0.2033 0.1881 0.1730 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.41993486
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403112.94666864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09424476
PAW double counting = 61247.16178985 -59624.04316838
entropy T*S EENTRO = 0.00537682
eigenvalues EBANDS = -2387.48058456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31818209 eV
energy without entropy = -412.32355891 energy(sigma->0) = -412.31997436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12048
total energy-change (2. order) :-0.8189460E+00 (-0.1040171E-01)
number of electron 674.0000014 magnetization 6.0546400
augmentation part 199.8959530 magnetization 4.8968652
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.072015 electrons x Angstroem
Tr[quadrupol] -14411.482716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction -5.766776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42299E+00 rms(broyden)= 0.42298E+00
rms(prec ) = 0.49215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
15.3469 2.0980 2.0980 2.0005 1.7951 1.7951 1.0571 1.0571 0.7225 0.7225
0.7462 0.7462 0.5620 0.5620 0.3797 0.3797 0.1207 0.2808 0.2808 0.3175
0.3175 0.3215 0.2595 0.2481 0.2385 0.2033 0.1881 0.1731 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.88534290
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403126.94360033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24789748
PAW double counting = 61232.29708013 -59609.30696459
entropy T*S EENTRO = 0.01550427
eigenvalues EBANDS = -2366.80328110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.13712804 eV
energy without entropy = -413.15263231 energy(sigma->0) = -413.14229613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.1864085E+00 (-0.1699831E-02)
number of electron 674.0000014 magnetization 5.6505734
augmentation part 199.9068352 magnetization 4.6898347
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.105174 electrons x Angstroem
Tr[quadrupol] -14411.743491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction -9.049647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36443E+00 rms(broyden)= 0.36443E+00
rms(prec ) = 0.42985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
15.8450 2.1402 2.1402 1.9649 1.7996 1.7996 1.0040 1.0040 0.8021 0.8021
0.7245 0.7245 0.6033 0.6033 0.5788 0.5788 0.3811 0.3811 0.1207 0.3603
0.3193 0.3138 0.2600 0.2544 0.2424 0.2382 0.2033 0.1881 0.1731 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.60230077
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403127.89104102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02233679
PAW double counting = 61231.58995213 -59608.69443841
entropy T*S EENTRO = 0.01083175
eigenvalues EBANDS = -2362.43437174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.32353653 eV
energy without entropy = -413.33436828 energy(sigma->0) = -413.32714712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10849
total energy-change (2. order) :-0.1741651E+00 (-0.1936020E-02)
number of electron 674.0000014 magnetization 5.1461603
augmentation part 199.9295201 magnetization 4.3001748
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.134062 electrons x Angstroem
Tr[quadrupol] -14411.513006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000526 eV
added-field ion interaction -11.935288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30824E+00 rms(broyden)= 0.30823E+00
rms(prec ) = 0.35234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
17.4940 2.1629 2.1629 1.8725 1.8725 1.8456 1.0895 1.0895 0.8534 0.8534
0.7955 0.7955 0.7133 0.7133 0.5848 0.5848 0.3816 0.3816 0.4036 0.1207
0.3659 0.3074 0.2774 0.2602 0.2495 0.2389 0.1731 0.2035 0.1881 0.1990
0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.71645667
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403120.07479193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77960732
PAW double counting = 61247.03532713 -59624.36159715
entropy T*S EENTRO = 0.00891551
eigenvalues EBANDS = -2367.07251237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.49770162 eV
energy without entropy = -413.50661712 energy(sigma->0) = -413.50067345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.3044592E+00 (-0.2482819E-02)
number of electron 674.0000014 magnetization 3.3658322
augmentation part 199.9611384 magnetization 2.6317413
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.151151 electrons x Angstroem
Tr[quadrupol] -14411.205627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000668 eV
added-field ion interaction -13.456648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25041E+00 rms(broyden)= 0.25041E+00
rms(prec ) = 0.27649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
19.7887 2.0845 2.0845 2.0655 2.0655 1.6323 1.3221 1.3221 0.9165 0.9165
0.7192 0.7192 0.7096 0.7096 0.5980 0.5980 0.5233 0.3819 0.3819 0.3750
0.1207 0.3067 0.3067 0.2594 0.2529 0.2389 0.2460 0.2033 0.1881 0.1933
0.1730 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.19495440
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403105.73100416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35145236
PAW double counting = 61269.73195048 -59647.40712628
entropy T*S EENTRO = 0.00798618
eigenvalues EBANDS = -2379.42126699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80216082 eV
energy without entropy = -413.81014699 energy(sigma->0) = -413.80482288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11394
total energy-change (2. order) :-0.2617817E+00 (-0.2853120E-02)
number of electron 674.0000014 magnetization 0.8842897
augmentation part 200.0077358 magnetization 0.4467078
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.232878 electrons x Angstroem
Tr[quadrupol] -14411.550474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001587 eV
added-field ion interaction -13.089628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15845E+00 rms(broyden)= 0.15845E+00
rms(prec ) = 0.16817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
22.0032 2.3179 2.3179 1.9370 1.9370 1.5607 1.4300 1.4300 1.0111 1.0111
0.7226 0.7226 0.7184 0.7184 0.6389 0.6389 0.5833 0.3818 0.3818 0.4194
0.1207 0.3553 0.3028 0.3028 0.2600 0.2487 0.2391 0.2328 0.2032 0.1881
0.1935 0.1731 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.56105667
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403091.42567690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90468996
PAW double counting = 61278.07682169 -59656.09530184
entropy T*S EENTRO = 0.00324570
eigenvalues EBANDS = -2393.55967100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06394253 eV
energy without entropy = -414.06718823 energy(sigma->0) = -414.06502443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11330
total energy-change (2. order) :-0.1040518E+00 (-0.2812242E-02)
number of electron 674.0000014 magnetization 1.0101333
augmentation part 200.0538604 magnetization 1.1056980
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.219224 electrons x Angstroem
Tr[quadrupol] -14411.871889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001406 eV
added-field ion interaction -14.284428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18715E+00 rms(broyden)= 0.18715E+00
rms(prec ) = 0.23359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
22.0346 2.4741 2.4741 1.9404 1.9404 1.4940 1.4940 1.4486 1.0210 1.0210
0.7249 0.7249 0.7070 0.7070 0.6636 0.6636 0.5818 0.4578 0.3813 0.3813
0.1207 0.3479 0.3282 0.3098 0.2674 0.2567 0.2567 0.2391 0.2391 0.2033
0.1881 0.1933 0.1731 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.36643653
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403081.04655104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65284501
PAW double counting = 61272.63285052 -59650.85065200
entropy T*S EENTRO = 0.00239953
eigenvalues EBANDS = -2402.39621603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16799430 eV
energy without entropy = -414.17039382 energy(sigma->0) = -414.16879414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.5787350E-01 (-0.6880796E-03)
number of electron 674.0000014 magnetization 1.4883175
augmentation part 200.0734487 magnetization 1.5675187
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.173766 electrons x Angstroem
Tr[quadrupol] -14411.164753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000883 eV
added-field ion interaction -12.359293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15052E+00 rms(broyden)= 0.15052E+00
rms(prec ) = 0.19072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3576
22.0345 2.5925 2.5925 1.9411 1.9411 1.5326 1.5326 1.3804 1.0317 1.0317
0.7277 0.7277 0.7127 0.7127 0.7057 0.7057 0.5457 0.4862 0.4862 0.3818
0.3818 0.1207 0.3798 0.3214 0.2998 0.2998 0.2602 0.2490 0.2390 0.2325
0.2032 0.1881 0.1934 0.1731 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.29209411
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403063.59578974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50065990
PAW double counting = 61288.81808761 -59667.23644154
entropy T*S EENTRO = 0.00183262
eigenvalues EBANDS = -2421.47720397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22586780 eV
energy without entropy = -414.22770042 energy(sigma->0) = -414.22647868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10749
total energy-change (2. order) :-0.1631471E+00 (-0.7862476E-03)
number of electron 674.0000014 magnetization 1.0717282
augmentation part 200.0876041 magnetization 1.0410054
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.146877 electrons x Angstroem
Tr[quadrupol] -14410.288793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction -6.941039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93237E-01 rms(broyden)= 0.93235E-01
rms(prec ) = 0.10404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
22.6688 2.7154 2.7154 1.9502 1.9502 1.4707 1.4707 1.4290 1.1164 1.1164
0.8347 0.8347 0.7208 0.7208 0.6993 0.6993 0.5634 0.5634 0.5574 0.3818
0.3818 0.3766 0.1207 0.3407 0.3013 0.3013 0.2603 0.2472 0.2472 0.2359
0.2359 0.2032 0.1881 0.1933 0.1731 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.71060069
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403041.18512286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23912988
PAW double counting = 61303.89067253 -59682.45682063
entropy T*S EENTRO = 0.00101287
eigenvalues EBANDS = -2449.05938059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38901490 eV
energy without entropy = -414.39002777 energy(sigma->0) = -414.38935253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11019
total energy-change (2. order) :-0.2007346E+00 (-0.6610835E-03)
number of electron 674.0000014 magnetization 0.9086200
augmentation part 200.1028399 magnetization 0.9390443
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.087769 electrons x Angstroem
Tr[quadrupol] -14409.337106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction -4.933353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87639E-01 rms(broyden)= 0.87638E-01
rms(prec ) = 0.10138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
22.8195 2.7519 2.7519 1.9599 1.9599 1.4753 1.4753 1.5297 1.1473 1.1473
0.8953 0.8953 0.7205 0.7205 0.6796 0.6796 0.5828 0.5828 0.5597 0.3815
0.3815 0.4076 0.1207 0.3485 0.3485 0.3073 0.2914 0.2597 0.2509 0.2402
0.2402 0.2242 0.2032 0.1881 0.1933 0.1731 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71869222
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403015.40843992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92280569
PAW double counting = 61301.91247739 -59680.48342028
entropy T*S EENTRO = 0.00093043
eigenvalues EBANDS = -2476.72368825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58974952 eV
energy without entropy = -414.59067995 energy(sigma->0) = -414.59005966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10548
total energy-change (2. order) :-0.3239170E-01 (-0.3106256E-03)
number of electron 674.0000014 magnetization 1.0811186
augmentation part 200.1120468 magnetization 1.1244162
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.051459 electrons x Angstroem
Tr[quadrupol] -14408.751278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -3.199504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80717E-01 rms(broyden)= 0.80716E-01
rms(prec ) = 0.93156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
22.8330 2.8658 2.8658 1.9627 1.9627 2.0268 1.5486 1.5486 1.0950 1.0950
0.9814 0.9814 0.7230 0.7230 0.6885 0.6885 0.6571 0.6571 0.5488 0.5488
0.3815 0.3815 0.3643 0.3643 0.1207 0.3060 0.2957 0.2597 0.2534 0.2480
0.2392 0.2316 0.2032 0.1881 0.1933 0.1731 0.1697 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.45268925
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -403000.60542222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82889454
PAW double counting = 61298.92883858 -59677.48941367
entropy T*S EENTRO = 0.00108564
eigenvalues EBANDS = -2493.20970653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62214122 eV
energy without entropy = -414.62322686 energy(sigma->0) = -414.62250310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12474
total energy-change (2. order) :-0.1234089E+00 (-0.1165030E-02)
number of electron 674.0000014 magnetization 1.5120305
augmentation part 200.1350294 magnetization 1.4705313
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.044008 electrons x Angstroem
Tr[quadrupol] -14406.989983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 2.604897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50991E-01 rms(broyden)= 0.50987E-01
rms(prec ) = 0.52543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
22.7258 3.3119 2.6856 2.6856 1.9591 1.9591 1.5618 1.5618 1.0320 1.0320
0.9925 0.9925 0.7238 0.7238 0.6965 0.6965 0.7251 0.7251 0.6041 0.6041
0.3815 0.3815 0.4107 0.1207 0.3561 0.3396 0.3042 0.2954 0.2601 0.2487
0.2487 0.2388 0.2309 0.2032 0.1881 0.1933 0.1731 0.1699 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.25711124
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402961.28306050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56220885
PAW double counting = 61298.47768905 -59677.06295547
entropy T*S EENTRO = 0.00024525
eigenvalues EBANDS = -2538.16768169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74555008 eV
energy without entropy = -414.74579533 energy(sigma->0) = -414.74563183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12783
total energy-change (2. order) :-0.9437094E-01 (-0.1380910E-02)
number of electron 674.0000014 magnetization 1.2679387
augmentation part 200.1543235 magnetization 1.0812813
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.168049 electrons x Angstroem
Tr[quadrupol] -14404.771918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000826 eV
added-field ion interaction 5.935966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71912E-01 rms(broyden)= 0.71909E-01
rms(prec ) = 0.81128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
22.7929 4.3296 2.6440 2.6440 1.9667 1.9667 1.5519 1.5519 1.2757 1.2757
0.9239 0.9239 0.7230 0.7230 0.7019 0.7019 0.7204 0.7204 0.6989 0.5894
0.5206 0.3815 0.3815 0.1207 0.3525 0.3483 0.3483 0.3053 0.2976 0.2600
0.2488 0.2480 0.2388 0.2314 0.2032 0.1881 0.1933 0.1731 0.1698 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.58741073
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402918.99113690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34260724
PAW double counting = 61300.68476818 -59679.29873964
entropy T*S EENTRO = 0.00013481
eigenvalues EBANDS = -2583.63585864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83992102 eV
energy without entropy = -414.84005582 energy(sigma->0) = -414.83996595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11640
total energy-change (2. order) :-0.6595167E-01 (-0.6670941E-03)
number of electron 674.0000014 magnetization 0.5933758
augmentation part 200.1633337 magnetization 0.3952753
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.242085 electrons x Angstroem
Tr[quadrupol] -14403.285399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001714 eV
added-field ion interaction 6.384274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71049E-01 rms(broyden)= 0.71047E-01
rms(prec ) = 0.81095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
23.0049 5.9532 2.6308 2.6308 1.9717 1.9717 1.5585 1.5585 1.4588 1.4588
0.9636 0.9636 0.7231 0.7231 0.8278 0.8278 0.6994 0.6994 0.6612 0.6612
0.5401 0.4456 0.3815 0.3815 0.3751 0.3751 0.1207 0.3103 0.3042 0.2919
0.2600 0.2490 0.2470 0.2389 0.2311 0.2032 0.1881 0.1933 0.1731 0.1698
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.03483035
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402891.95070069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20649603
PAW double counting = 61298.84502609 -59677.46382596
entropy T*S EENTRO = -0.00015167
eigenvalues EBANDS = -2611.04844004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90587269 eV
energy without entropy = -414.90572101 energy(sigma->0) = -414.90582213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11729
total energy-change (2. order) :-0.1254255E+00 (-0.7651079E-03)
number of electron 674.0000014 magnetization 0.2644733
augmentation part 200.1698438 magnetization 0.1536648
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.281966 electrons x Angstroem
Tr[quadrupol] -14402.228364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002326 eV
added-field ion interaction 6.594739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57071E-01 rms(broyden)= 0.57070E-01
rms(prec ) = 0.63749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
23.1159 7.9479 2.6390 2.6390 1.9707 1.9707 1.8095 1.5635 1.5635 1.1717
1.1717 0.9674 0.9674 0.7233 0.7233 0.7031 0.7031 0.7512 0.7073 0.7073
0.5165 0.5165 0.3815 0.3815 0.1207 0.3957 0.3572 0.3572 0.3048 0.2959
0.2832 0.2600 0.2495 0.2464 0.2388 0.2312 0.2032 0.1881 0.1933 0.1731
0.1698 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.24468370
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402872.49216831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03635218
PAW double counting = 61299.83160936 -59678.48931438
entropy T*S EENTRO = -0.00058429
eigenvalues EBANDS = -2630.63276968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03129822 eV
energy without entropy = -415.03071393 energy(sigma->0) = -415.03110346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11210
total energy-change (2. order) :-0.8955133E-01 (-0.4104708E-03)
number of electron 674.0000014 magnetization 0.2770826
augmentation part 200.1725364 magnetization 0.2274160
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.279328 electrons x Angstroem
Tr[quadrupol] -14402.347678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002283 eV
added-field ion interaction 17.367309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42005E-01 rms(broyden)= 0.42005E-01
rms(prec ) = 0.46784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
23.0135 9.0912 2.6202 2.6202 1.9706 1.9706 1.9920 1.5632 1.5632 1.2494
1.2494 0.9487 0.9487 0.7231 0.7231 0.7901 0.7901 0.7058 0.7058 0.6021
0.6021 0.5612 0.5073 0.3815 0.3815 0.1207 0.3714 0.3714 0.3264 0.3037
0.2980 0.2684 0.2602 0.2493 0.2462 0.2388 0.2311 0.2032 0.1881 0.1933
0.1731 0.1698 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.01729707
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402866.55998609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.94351790
PAW double counting = 61305.75043444 -59684.46205153
entropy T*S EENTRO = -0.00049988
eigenvalues EBANDS = -2647.28045465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12084955 eV
energy without entropy = -415.12034966 energy(sigma->0) = -415.12068292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10791
total energy-change (2. order) :-0.3847025E-01 (-0.1654365E-03)
number of electron 674.0000014 magnetization 0.2742657
augmentation part 200.1693957 magnetization 0.2292932
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.256879 electrons x Angstroem
Tr[quadrupol] -14402.595303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001930 eV
added-field ion interaction 21.336515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41717E-01 rms(broyden)= 0.41717E-01
rms(prec ) = 0.49815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
22.9308 9.6613 2.6250 2.6250 1.9714 1.9714 2.0622 1.5712 1.5712 1.3171
1.3171 0.9361 0.9361 0.9051 0.9051 0.7229 0.7229 0.7030 0.7030 0.6381
0.6381 0.5393 0.5191 0.3815 0.3815 0.1207 0.3783 0.3783 0.3582 0.3105
0.3059 0.2922 0.2616 0.2590 0.2494 0.2461 0.2388 0.2312 0.2032 0.1881
0.1933 0.1731 0.1698 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.98685554
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402867.09273457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.92070465
PAW double counting = 61309.10349803 -59687.82214987
entropy T*S EENTRO = -0.00039256
eigenvalues EBANDS = -2650.72599421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15931980 eV
energy without entropy = -415.15892724 energy(sigma->0) = -415.15918894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11403
total energy-change (2. order) :-0.4153309E-01 (-0.2321579E-03)
number of electron 674.0000014 magnetization -0.0108494
augmentation part 200.1619311 magnetization -0.0517689
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.240977 electrons x Angstroem
Tr[quadrupol] -14402.748463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001699 eV
added-field ion interaction 22.172685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29269E-01 rms(broyden)= 0.29268E-01
rms(prec ) = 0.32941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
23.5960 6.9095 2.8206 1.8921 1.8921 2.1683 1.5114 1.5114 1.4173 1.4173
0.9193 0.9193 0.6698 0.6698 0.7612 0.7612 0.7270 0.5638 0.5638 0.5221
0.5083 0.1271 0.3828 0.3718 0.3448 0.3115 0.3115 0.2947 0.1683 0.1726
0.1703 0.1883 0.1942 0.2030 0.2668 0.2319 0.2407 0.2530 0.2504 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.82325701
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402870.04837459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90830962
PAW double counting = 61311.09466398 -59689.79132844
entropy T*S EENTRO = -0.00021164
eigenvalues EBANDS = -2648.65806202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20085289 eV
energy without entropy = -415.20064124 energy(sigma->0) = -415.20078234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12522
total energy-change (2. order) : 0.1637250E-01 (-0.3797446E-03)
number of electron 674.0000014 magnetization 0.1505435
augmentation part 200.1480137 magnetization 0.1778661
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.203025 electrons x Angstroem
Tr[quadrupol] -14403.094305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001206 eV
added-field ion interaction 12.017431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23213E-01 rms(broyden)= 0.23209E-01
rms(prec ) = 0.32422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4407
23.3071 7.7337 2.8127 1.9203 1.9203 2.3741 1.4907 1.4907 1.5374 1.5374
0.9189 0.9189 0.8564 0.8564 0.6718 0.6718 0.6791 0.6791 0.5355 0.5355
0.5270 0.3941 0.3941 0.1248 0.3681 0.3324 0.3077 0.3077 0.1683 0.1727
0.1703 0.1883 0.1942 0.2030 0.2816 0.2652 0.2319 0.2405 0.2526 0.2493
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.66849579
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402888.56529214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99992700
PAW double counting = 61305.34840187 -59683.96172655
entropy T*S EENTRO = 0.00025072
eigenvalues EBANDS = -2620.14543029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18448039 eV
energy without entropy = -415.18473112 energy(sigma->0) = -415.18456397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.3087708E-01 (-0.1067542E-03)
number of electron 674.0000014 magnetization 0.1464783
augmentation part 200.1400016 magnetization 0.1356081
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.186248 electrons x Angstroem
Tr[quadrupol] -14403.252124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001015 eV
added-field ion interaction 15.469848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12541E-01 rms(broyden)= 0.12539E-01
rms(prec ) = 0.13691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
23.2738 9.2902 2.8126 1.8853 1.8853 2.0986 1.6785 1.6785 1.5365 1.5365
0.9590 0.9590 0.9366 0.9366 0.6684 0.6684 0.7042 0.7042 0.5544 0.5544
0.4864 0.4364 0.4364 0.1175 0.3672 0.3672 0.3318 0.3059 0.3059 0.1683
0.1728 0.1701 0.1885 0.1945 0.2031 0.2768 0.2631 0.2320 0.2407 0.2477
0.2477 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.12110419
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402889.97838788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98674413
PAW double counting = 61307.45758590 -59686.05583834
entropy T*S EENTRO = -0.00008553
eigenvalues EBANDS = -2622.21737313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21535747 eV
energy without entropy = -415.21527194 energy(sigma->0) = -415.21532896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) :-0.4697087E-01 (-0.1089351E-03)
number of electron 674.0000014 magnetization 0.1294635
augmentation part 200.1338582 magnetization 0.1097003
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.174202 electrons x Angstroem
Tr[quadrupol] -14403.263374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000888 eV
added-field ion interaction 16.028613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13255E-01 rms(broyden)= 0.13254E-01
rms(prec ) = 0.17621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
23.3547 10.1900 2.8249 1.8896 1.8896 2.0913 2.0913 1.5381 1.5381 1.4370
0.9537 0.9537 0.9556 0.9556 0.6665 0.6665 0.7021 0.7021 0.6557 0.6557
0.5001 0.5001 0.4966 0.1187 0.3739 0.3739 0.3551 0.3308 0.3061 0.3061
0.1683 0.1727 0.1701 0.1885 0.1945 0.2030 0.2758 0.2666 0.2319 0.2404
0.2475 0.2475 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.67999622
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402890.34247187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95160131
PAW double counting = 61307.14695850 -59685.71577029
entropy T*S EENTRO = -0.00007766
eigenvalues EBANDS = -2622.45345774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26232834 eV
energy without entropy = -415.26225068 energy(sigma->0) = -415.26230245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10559
total energy-change (2. order) :-0.3169078E-01 (-0.3658836E-04)
number of electron 674.0000014 magnetization 0.0937932
augmentation part 200.1347499 magnetization 0.0736818
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.168245 electrons x Angstroem
Tr[quadrupol] -14403.259319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000828 eV
added-field ion interaction 15.982471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12383E-01 rms(broyden)= 0.12383E-01
rms(prec ) = 0.17103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
23.3348 11.0455 2.8839 1.9164 1.9164 2.2390 2.2390 1.5227 1.5227 1.4861
1.1285 0.9591 0.9591 0.8758 0.8758 0.6594 0.6594 0.7189 0.7189 0.6634
0.5383 0.4927 0.4927 0.4219 0.1192 0.3721 0.3645 0.3343 0.3343 0.3052
0.3052 0.1683 0.1727 0.1701 0.1885 0.1945 0.2030 0.2753 0.2655 0.2320
0.2404 0.2474 0.2474 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.63391372
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402890.18898531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.92136336
PAW double counting = 61305.33313393 -59683.88799554
entropy T*S EENTRO = 0.00000688
eigenvalues EBANDS = -2622.57634935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29401912 eV
energy without entropy = -415.29402600 energy(sigma->0) = -415.29402141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10692
total energy-change (2. order) :-0.3108607E-01 (-0.3275025E-04)
number of electron 674.0000014 magnetization 0.0828048
augmentation part 200.1369853 magnetization 0.0677732
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.160051 electrons x Angstroem
Tr[quadrupol] -14403.272493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000749 eV
added-field ion interaction 15.204064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99885E-02 rms(broyden)= 0.99883E-02
rms(prec ) = 0.14021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
18.8287 8.7319 2.6436 2.3707 2.2417 1.4843 1.4843 1.5213 1.1448 1.1448
0.9572 0.9572 0.7117 0.7117 0.7591 0.7591 0.6878 0.6673 0.6673 0.5061
0.5061 0.4389 0.0959 0.3761 0.3631 0.3329 0.1683 0.1728 0.1702 0.2033
0.1939 0.3043 0.3043 0.2987 0.2744 0.2279 0.2332 0.2493 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.85558558
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402890.94301152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89195536
PAW double counting = 61303.92922501 -59682.48213919
entropy T*S EENTRO = 0.00008548
eigenvalues EBANDS = -2621.04769910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32510519 eV
energy without entropy = -415.32519067 energy(sigma->0) = -415.32513368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9182
total energy-change (2. order) :-0.7211092E-02 (-0.7999332E-05)
number of electron 674.0000014 magnetization 0.0056845
augmentation part 200.1378271 magnetization -0.0056889
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.154012 electrons x Angstroem
Tr[quadrupol] -14403.354244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000694 eV
added-field ion interaction 14.630402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64468E-02 rms(broyden)= 0.64465E-02
rms(prec ) = 0.78072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
18.9481 8.8788 2.5984 2.4750 2.2841 1.4318 1.4318 1.7955 1.2838 1.2838
0.8998 0.8998 0.6826 0.6826 0.8404 0.7473 0.7473 0.7233 0.6011 0.6011
0.4975 0.0921 0.4517 0.4029 0.3702 0.3603 0.3371 0.1683 0.1728 0.1701
0.2033 0.1938 0.3033 0.3033 0.2975 0.2735 0.2269 0.2332 0.2490 0.2440
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.28197939
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402892.86731110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88944372
PAW double counting = 61304.14361301 -59682.70677981
entropy T*S EENTRO = 0.00011288
eigenvalues EBANDS = -2618.54426757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33231628 eV
energy without entropy = -415.33242916 energy(sigma->0) = -415.33235391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8887
total energy-change (2. order) :-0.8097197E-02 (-0.5704694E-05)
number of electron 674.0000014 magnetization -0.0653482
augmentation part 200.1381104 magnetization -0.0615190
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.146844 electrons x Angstroem
Tr[quadrupol] -14403.409971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction 13.949458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39848E-02 rms(broyden)= 0.39845E-02
rms(prec ) = 0.53853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3603
18.9348 9.2288 2.5171 2.5055 2.5055 1.5292 1.5292 1.9068 1.3091 1.3091
1.0455 0.8963 0.8963 0.6585 0.6585 0.7690 0.7690 0.7252 0.6318 0.6318
0.4946 0.4946 0.0891 0.4301 0.3825 0.3651 0.1683 0.1727 0.1701 0.1934
0.2032 0.3361 0.3217 0.3035 0.3028 0.2255 0.2804 0.2724 0.2335 0.2490
0.2436 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.60109810
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402894.19101542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88345110
PAW double counting = 61303.60839629 -59682.17416123
entropy T*S EENTRO = 0.00015408
eigenvalues EBANDS = -2616.53922958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34041348 eV
energy without entropy = -415.34056756 energy(sigma->0) = -415.34046484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8560
total energy-change (2. order) :-0.4023838E-02 (-0.5338850E-05)
number of electron 674.0000014 magnetization -0.0682109
augmentation part 200.1387229 magnetization -0.0510058
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.140489 electrons x Angstroem
Tr[quadrupol] -14403.473517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000577 eV
added-field ion interaction 13.764978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45500E-02 rms(broyden)= 0.45498E-02
rms(prec ) = 0.53414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
19.0106 9.9046 2.6015 2.6015 2.5178 1.5161 1.5161 1.9243 1.2832 1.2832
1.3261 0.8933 0.8933 0.7866 0.7866 0.6941 0.6941 0.7244 0.6856 0.6305
0.5287 0.5287 0.0900 0.4249 0.4071 0.3762 0.3605 0.3350 0.1683 0.1701
0.1727 0.3152 0.3040 0.3016 0.1934 0.2032 0.2742 0.2267 0.2611 0.2335
0.2491 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.41667159
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402895.15073184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88031941
PAW double counting = 61303.06318936 -59681.63153089
entropy T*S EENTRO = 0.00018126
eigenvalues EBANDS = -2615.39342941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34443732 eV
energy without entropy = -415.34461858 energy(sigma->0) = -415.34449774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7774
total energy-change (2. order) :-0.1950932E-02 (-0.3201466E-05)
number of electron 674.0000014 magnetization -0.0373501
augmentation part 200.1386278 magnetization -0.0203161
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.137558 electrons x Angstroem
Tr[quadrupol] -14403.494557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000554 eV
added-field ion interaction 13.477758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36084E-02 rms(broyden)= 0.36082E-02
rms(prec ) = 0.38031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
19.0348 10.5109 3.1270 2.5580 2.3924 1.9276 1.4335 1.4335 1.5909 1.3541
1.3541 0.8836 0.8836 0.8310 0.8310 0.6991 0.6991 0.7697 0.7697 0.5700
0.5700 0.5199 0.0932 0.4243 0.4243 0.3964 0.3618 0.3618 0.1727 0.1683
0.1702 0.1935 0.2032 0.3354 0.3029 0.3029 0.2968 0.2737 0.2262 0.2335
0.2554 0.2439 0.2439 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.12947493
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402895.74804142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88003604
PAW double counting = 61302.94338471 -59681.51184324
entropy T*S EENTRO = 0.00020161
eigenvalues EBANDS = -2614.51049409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34638825 eV
energy without entropy = -415.34658986 energy(sigma->0) = -415.34645545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7503
total energy-change (2. order) :-0.1006695E-02 (-0.2704396E-05)
number of electron 674.0000014 magnetization -0.0313401
augmentation part 200.1381105 magnetization -0.0213530
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.135258 electrons x Angstroem
Tr[quadrupol] -14403.518132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction 13.252365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17650E-02 rms(broyden)= 0.17646E-02
rms(prec ) = 0.18508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
14.7419 10.5836 3.3940 2.5186 1.9320 1.9320 1.2860 1.2860 1.3389 1.1374
1.0069 1.0069 0.8372 0.8372 0.6514 0.6514 0.5612 0.5612 0.5247 0.5247
0.0831 0.5094 0.4215 0.3715 0.3715 0.1727 0.1680 0.1700 0.1934 0.3357
0.3135 0.3031 0.2903 0.2740 0.2297 0.2308 0.2525 0.2496 0.2423 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.90410054
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402896.50571032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88179648
PAW double counting = 61302.95768160 -59681.52475386
entropy T*S EENTRO = 0.00018713
eigenvalues EBANDS = -2613.53158971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34739494 eV
energy without entropy = -415.34758207 energy(sigma->0) = -415.34745732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6447
total energy-change (2. order) :-0.1193320E-03 (-0.6002465E-06)
number of electron 674.0000014 magnetization -0.0338924
augmentation part 200.1379575 magnetization -0.0253357
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.133507 electrons x Angstroem
Tr[quadrupol] -14403.542879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction 13.080859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15074E-02 rms(broyden)= 0.15069E-02
rms(prec ) = 0.17183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
14.8796 10.6880 3.6284 2.5159 1.9513 1.9513 1.3099 1.3099 1.4164 1.1584
1.0322 1.0322 0.8370 0.8370 0.6874 0.6874 0.5848 0.5848 0.5568 0.5568
0.0768 0.4967 0.4176 0.4176 0.3820 0.3543 0.3357 0.1934 0.1680 0.1700
0.1729 0.3113 0.3003 0.2217 0.2764 0.2722 0.2341 0.2525 0.2409 0.2475
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.73260852
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402897.11643946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88308913
PAW double counting = 61302.98575673 -59681.55379252
entropy T*S EENTRO = 0.00017834
eigenvalues EBANDS = -2612.74980821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34751428 eV
energy without entropy = -415.34769262 energy(sigma->0) = -415.34757372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5639
total energy-change (2. order) :-0.1148017E-03 (-0.2630752E-06)
number of electron 674.0000014 magnetization -0.0208163
augmentation part 200.1379214 magnetization -0.0116525
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.131840 electrons x Angstroem
Tr[quadrupol] -14403.561027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction 12.917490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15967E-02 rms(broyden)= 0.15963E-02
rms(prec ) = 0.17060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
14.7422 11.1665 3.8433 2.5159 2.0328 2.0328 1.2810 1.2810 1.4234 1.2530
1.1439 1.1439 0.8258 0.8258 0.7043 0.7043 0.7624 0.7208 0.5583 0.5583
0.0740 0.4724 0.4724 0.4256 0.3797 0.3599 0.3354 0.1678 0.1727 0.1699
0.1936 0.2092 0.3125 0.2999 0.2824 0.2728 0.2654 0.2335 0.2527 0.2447
0.2447 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.56925265
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402897.53769146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88377140
PAW double counting = 61302.89402213 -59681.46227102
entropy T*S EENTRO = 0.00017833
eigenvalues EBANDS = -2612.16578430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34762908 eV
energy without entropy = -415.34780741 energy(sigma->0) = -415.34768852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6363
total energy-change (2. order) :-0.8176063E-04 (-0.3594295E-06)
number of electron 674.0000014 magnetization -0.0063771
augmentation part 200.1378177 magnetization -0.0004658
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.130309 electrons x Angstroem
Tr[quadrupol] -14403.576062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000497 eV
added-field ion interaction 12.767492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10804E-02 rms(broyden)= 0.10797E-02
rms(prec ) = 0.11377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
14.9432 11.7472 3.8731 2.5218 2.0296 2.0296 1.2823 1.2823 1.6928 1.3393
1.0832 1.0832 0.9050 0.8474 0.8474 0.7306 0.7306 0.7299 0.5480 0.5480
0.5258 0.5258 0.0731 0.4200 0.4082 0.3650 0.3616 0.3355 0.1678 0.1729
0.1700 0.1933 0.1933 0.3060 0.2997 0.2755 0.2693 0.2301 0.2594 0.2491
0.2452 0.2447 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.41926611
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402897.91929271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88436889
PAW double counting = 61302.88356988 -59681.45205750
entropy T*S EENTRO = 0.00017092
eigenvalues EBANDS = -2611.63462962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34771084 eV
energy without entropy = -415.34788176 energy(sigma->0) = -415.34776781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5483
total energy-change (2. order) :-0.5816659E-04 (-0.2504898E-06)
number of electron 674.0000014 magnetization -0.0017326
augmentation part 200.1377924 magnetization 0.0006499
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.129937 electrons x Angstroem
Tr[quadrupol] -14403.578086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000494 eV
added-field ion interaction 12.731052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69429E-03 rms(broyden)= 0.69331E-03
rms(prec ) = 0.89417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
15.0137 12.0581 3.8517 2.4884 2.4028 1.8775 1.8775 1.2765 1.2765 1.4456
1.0942 1.0942 0.8576 0.8576 0.7574 0.7574 0.7647 0.7647 0.6386 0.6386
0.5584 0.0730 0.4479 0.4479 0.4251 0.3817 0.3612 0.3504 0.3355 0.1677
0.1724 0.1700 0.1856 0.1935 0.3041 0.2998 0.2265 0.2747 0.2669 0.2603
0.2409 0.2448 0.2452 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.38282895
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402897.96823835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88415826
PAW double counting = 61302.90118602 -59681.46984762
entropy T*S EENTRO = 0.00016831
eigenvalues EBANDS = -2611.54891778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34776900 eV
energy without entropy = -415.34793732 energy(sigma->0) = -415.34782511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4286
total energy-change (2. order) :-0.7893597E-04 (-0.1570297E-06)
number of electron 674.0000014 magnetization -0.0044704
augmentation part 200.1379226 magnetization -0.0032705
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.130707 electrons x Angstroem
Tr[quadrupol] -14403.264280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000500 eV
added-field ion interaction 6.566858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46383E-03 rms(broyden)= 0.46232E-03
rms(prec ) = 0.63624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
11.2681 7.3293 3.8021 2.2535 2.1735 1.7244 1.7244 1.2994 1.2994 1.6574
1.0777 0.7197 0.7197 0.7891 0.7891 0.7625 0.7625 0.6476 0.0466 0.5326
0.5326 0.4334 0.4334 0.3884 0.3743 0.3380 0.3380 0.1676 0.1695 0.1903
0.1929 0.2137 0.3018 0.2927 0.2276 0.2753 0.2679 0.2431 0.2431 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.21862914
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402897.98196734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88385894
PAW double counting = 61302.85855849 -59681.42698513
entropy T*S EENTRO = 0.00017275
eigenvalues EBANDS = -2605.37100799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34784794 eV
energy without entropy = -415.34802069 energy(sigma->0) = -415.34790552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3916
total energy-change (2. order) :-0.6536473E-04 (-0.1267487E-06)
number of electron 674.0000014 magnetization -0.0019891
augmentation part 200.1380114 magnetization -0.0004388
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.130067 electrons x Angstroem
Tr[quadrupol] -14403.114980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000495 eV
added-field ion interaction 3.430136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38770E-03 rms(broyden)= 0.38597E-03
rms(prec ) = 0.44560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
11.2658 7.1981 4.3275 2.2747 2.1827 1.9729 1.9729 1.2485 1.2485 1.5710
1.3140 0.7248 0.7248 0.8321 0.8321 0.7907 0.6814 0.6814 0.6093 0.0455
0.5194 0.4666 0.4466 0.4466 0.3728 0.3672 0.1676 0.1696 0.3386 0.3291
0.1900 0.1938 0.2119 0.2997 0.2929 0.2746 0.2663 0.2271 0.2431 0.2431
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08191233
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402898.09239838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88359770
PAW double counting = 61302.76708848 -59681.33548946
entropy T*S EENTRO = 0.00016943
eigenvalues EBANDS = -2602.12368659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34791331 eV
energy without entropy = -415.34808273 energy(sigma->0) = -415.34796978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4351
total energy-change (2. order) :-0.4094688E-04 (-0.1662875E-06)
number of electron 674.0000014 magnetization -0.0024824
augmentation part 200.1380242 magnetization -0.0016760
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.128892 electrons x Angstroem
Tr[quadrupol] -14403.067694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction 2.245450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97786E-03 rms(broyden)= 0.97716E-03
rms(prec ) = 0.14096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
11.2694 7.0100 4.9441 2.3992 2.3992 2.1493 1.2751 1.2751 1.6085 1.5158
1.5158 0.8923 0.8923 0.7043 0.7043 0.7425 0.7425 0.7366 0.6307 0.0353
0.5207 0.5438 0.4529 0.4529 0.3797 0.3719 0.3673 0.1676 0.1697 0.3302
0.1903 0.3212 0.1947 0.2143 0.2203 0.2984 0.2925 0.2746 0.2637 0.2410
0.2433 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89723492
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402898.26074318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88366281
PAW double counting = 61302.74835839 -59681.31673662
entropy T*S EENTRO = 0.00016514
eigenvalues EBANDS = -2600.77078891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34795425 eV
energy without entropy = -415.34811940 energy(sigma->0) = -415.34800930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.3838267E-04 (-0.8671246E-07)
number of electron 674.0000014 magnetization -0.0024932
augmentation part 200.1380003 magnetization -0.0016063
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.128251 electrons x Angstroem
Tr[quadrupol] -14403.056167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction 1.851636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83461E-03 rms(broyden)= 0.83382E-03
rms(prec ) = 0.12285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
11.2719 6.8383 5.6813 2.4221 2.4221 2.1464 1.2583 1.2583 1.5549 1.5549
1.5738 1.0463 0.7323 0.7323 0.8670 0.8141 0.8141 0.7298 0.6490 0.0308
0.6078 0.5189 0.5398 0.4216 0.4216 0.3757 0.3684 0.3451 0.1676 0.1697
0.1927 0.1876 0.3280 0.2095 0.2196 0.3128 0.2972 0.2909 0.2740 0.2393
0.2437 0.2463 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50342529
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402898.37855603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88382074
PAW double counting = 61302.77535001 -59681.34384316
entropy T*S EENTRO = 0.00016544
eigenvalues EBANDS = -2600.25924812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34799263 eV
energy without entropy = -415.34815808 energy(sigma->0) = -415.34804778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2666
total energy-change (2. order) :-0.1487842E-04 (-0.2689297E-07)
number of electron 674.0000014 magnetization -0.0029980
augmentation part 200.1379874 magnetization -0.0020931
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.128018 electrons x Angstroem
Tr[quadrupol] -14403.060288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction 1.848278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54801E-03 rms(broyden)= 0.54680E-03
rms(prec ) = 0.80071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
11.2673 6.9859 5.7202 2.4419 2.4419 2.0651 1.6951 1.6951 1.2478 1.2478
1.4956 1.0730 0.7282 0.7282 0.9371 0.8387 0.8387 0.7587 0.0283 0.6525
0.6004 0.6004 0.5148 0.4271 0.4271 0.4173 0.3732 0.3688 0.1676 0.1697
0.1829 0.1928 0.2094 0.2125 0.3348 0.3259 0.3012 0.2970 0.2819 0.2733
0.2365 0.2549 0.2463 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50006960
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402898.44132092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88397316
PAW double counting = 61302.79452599 -59681.36313961
entropy T*S EENTRO = 0.00016804
eigenvalues EBANDS = -2600.19317698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34800751 eV
energy without entropy = -415.34817556 energy(sigma->0) = -415.34806353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2574
total energy-change (2. order) :-0.1600329E-04 (-0.1790899E-07)
number of electron 674.0000014 magnetization -0.0019892
augmentation part 200.1379732 magnetization -0.0010130
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.127763 electrons x Angstroem
Tr[quadrupol] -14403.064524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000478 eV
added-field ion interaction 1.844591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36379E-03 rms(broyden)= 0.36196E-03
rms(prec ) = 0.50827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
10.9386 8.3615 4.4831 2.7615 2.0568 1.7006 1.7006 1.4921 1.4502 1.4502
1.0517 0.9602 0.8030 0.8030 0.6887 0.6887 0.0190 0.6592 0.5831 0.5356
0.4798 0.4798 0.4339 0.1748 0.1690 0.1676 0.3842 0.3668 0.3439 0.2124
0.2222 0.3265 0.3060 0.2909 0.2909 0.2729 0.2539 0.2539 0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49638415
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402898.50447255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88411323
PAW double counting = 61302.80144232 -59681.37019875
entropy T*S EENTRO = 0.00016910
eigenvalues EBANDS = -2600.12635421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34802352 eV
energy without entropy = -415.34819262 energy(sigma->0) = -415.34807988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2953
total energy-change (2. order) :-0.1618945E-04 (-0.3100019E-07)
number of electron 674.0000014 magnetization -0.0013384
augmentation part 200.1379423 magnetization -0.0006964
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.127389 electrons x Angstroem
Tr[quadrupol] -14403.069153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction 1.839195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22953E-03 rms(broyden)= 0.22663E-03
rms(prec ) = 0.31221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
10.9511 8.3201 4.4734 2.8050 2.0693 1.8352 1.8352 1.4428 1.4428 1.4588
1.0361 1.0361 0.7300 0.7300 0.7876 0.7876 0.0190 0.6750 0.5994 0.5817
0.4639 0.4639 0.4923 0.4080 0.1720 0.1675 0.1696 0.3677 0.3536 0.2120
0.2209 0.3273 0.3196 0.3023 0.2921 0.2921 0.2728 0.2542 0.2500 0.2433
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49099160
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402898.56953211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88427589
PAW double counting = 61302.80972477 -59681.37853501
entropy T*S EENTRO = 0.00016966
eigenvalues EBANDS = -2600.05602770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34803971 eV
energy without entropy = -415.34820937 energy(sigma->0) = -415.34809626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.1220098E-04 (-0.1228050E-07)
number of electron 674.0000014 magnetization -0.0007994
augmentation part 200.1379323 magnetization -0.0003379
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.127178 electrons x Angstroem
Tr[quadrupol] -14403.090245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000473 eV
added-field ion interaction 2.215599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21152E-03 rms(broyden)= 0.20838E-03
rms(prec ) = 0.30057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
10.9866 8.3534 4.4192 2.9991 2.1069 2.0645 1.7698 1.5124 1.5124 1.4634
1.0853 1.0853 0.8895 0.7745 0.7745 0.0194 0.6731 0.6731 0.6496 0.6208
0.5372 0.4800 0.4800 0.4093 0.1716 0.1675 0.1695 0.3664 0.3664 0.2096
0.2175 0.3407 0.3273 0.3078 0.3078 0.2899 0.2899 0.2729 0.2540 0.2472
0.2417 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86739669
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402898.59098596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88429766
PAW double counting = 61302.81396432 -59681.38277604
entropy T*S EENTRO = 0.00016932
eigenvalues EBANDS = -2600.41101109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34805191 eV
energy without entropy = -415.34822122 energy(sigma->0) = -415.34810835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) :-0.1199021E-04 (-0.1710065E-07)
number of electron 674.0000014 magnetization -0.0005256
augmentation part 200.1379258 magnetization -0.0002427
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.126927 electrons x Angstroem
Tr[quadrupol] -14403.111945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction 2.589921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16015E-03 rms(broyden)= 0.15598E-03
rms(prec ) = 0.22801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
11.0141 8.4664 4.3816 3.2730 2.2806 2.0652 1.7192 1.7192 1.7386 1.4507
1.1317 1.1317 0.9049 0.8001 0.8001 0.0208 0.6667 0.6667 0.6703 0.6703
0.5685 0.4639 0.4639 0.5034 0.4154 0.3741 0.1673 0.1708 0.1698 0.3519
0.2063 0.2180 0.3326 0.3255 0.3053 0.2995 0.2877 0.2756 0.2756 0.2527
0.2487 0.2419 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.24172017
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402898.62005223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88431888
PAW double counting = 61302.80784580 -59681.37665814
entropy T*S EENTRO = 0.00016926
eigenvalues EBANDS = -2600.75630083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34806390 eV
energy without entropy = -415.34823316 energy(sigma->0) = -415.34812032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2485
total energy-change (2. order) :-0.7943512E-05 (-0.1343010E-07)
number of electron 674.0000014 magnetization -0.0005256
augmentation part 200.1379258 magnetization -0.0002427
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.126766 electrons x Angstroem
Tr[quadrupol] -14403.132805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction 2.964852 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.61665234
Ewald energy TEWEN = 353050.52025988
-Hartree energ DENC = -402898.63677098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88431991
PAW double counting = 61302.79670367 -59681.36549297
entropy T*S EENTRO = 0.00016941
eigenvalues EBANDS = -2601.11454641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34807184 eV
energy without entropy = -415.34824125 energy(sigma->0) = -415.34812831
--------------------------------------------------------------------------------------------------------
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 -73.9699 2 -73.9668 3 -73.9727 4 -73.9619 5 -73.9662
6 -73.9537 7 -73.9670 8 -73.9612 9 -73.9647 10 -73.9638
11 -73.9709 12 -73.9677 13 -73.9623 14 -73.9640 15 -73.9657
16 -73.9587 17 -74.4970 18 -74.4860 19 -74.4948 20 -74.4828
21 -74.4878 22 -74.4852 23 -74.4772 24 -74.4879 25 -74.4913
26 -74.4897 27 -74.4832 28 -74.4856 29 -74.4978 30 -74.5002
31 -74.4789 32 -74.5005 33 -74.5003 34 -74.4764 35 -74.5217
36 -74.4983 37 -74.4780 38 -74.4892 39 -74.4881 40 -74.4957
41 -74.4784 42 -74.4843 43 -74.4790 44 -74.4805 45 -74.4655
46 -74.4910 47 -74.5047 48 -74.4770 49 -74.0368 50 -73.9493
51 -74.0357 52 -73.9428 53 -73.9663 54 -73.9729 55 -73.9647
56 -73.9877 57 -73.9576 58 -73.9610 59 -73.9757 60 -73.9659
61 -73.9915 62 -73.9783 63 -73.9911 64 -73.9888 65 -40.7887
66 -39.3734 67 -40.1440 68 -40.6370 69 -77.6655 70 -76.6319
71 -75.6091 72 -76.4796 73 -94.4445
E-fermi : -0.3144 XC(G=0): -5.1425 alpha+bet : -5.3794
Fermi energy: -0.3143740170
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.6297 1.00000
2 -21.4203 1.00000
3 -21.2181 1.00000
4 -19.5570 1.00000
5 -10.6117 1.00000
6 -9.9274 1.00000
7 -9.4357 1.00000
8 -9.1603 1.00000
9 -8.5566 1.00000
10 -8.0966 1.00000
11 -8.0910 1.00000
12 -8.0894 1.00000
13 -8.0849 1.00000
14 -8.0833 1.00000
15 -8.0809 1.00000
16 -7.6099 1.00000
17 -7.4139 1.00000
18 -7.3865 1.00000
19 -7.1582 1.00000
20 -7.1568 1.00000
21 -7.1546 1.00000
22 -7.0163 1.00000
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24 -7.0129 1.00000
25 -6.9991 1.00000
26 -6.9932 1.00000
27 -6.9865 1.00000
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31 -6.5617 1.00000
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35 -6.2989 1.00000
36 -6.2535 1.00000
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38 -6.2494 1.00000
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55 -6.0821 1.00000
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60 -5.9146 1.00000
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85 -5.2444 1.00000
86 -5.2407 1.00000
87 -5.2340 1.00000
88 -5.2081 1.00000
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91 -5.2019 1.00000
92 -5.2001 1.00000
93 -5.1973 1.00000
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206 -3.0501 1.00000
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275 -1.5992 1.00000
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277 -1.5867 1.00000
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280 -1.5427 1.00000
281 -1.5367 1.00000
282 -1.5354 1.00000
283 -1.5301 1.00000
284 -1.5132 1.00000
285 -1.5035 1.00000
286 -1.4975 1.00000
287 -1.3880 1.00000
288 -1.3785 1.00000
289 -1.3750 1.00000
290 -1.3701 1.00000
291 -1.3660 1.00000
292 -1.3641 1.00000
293 -1.3478 1.00000
294 -1.2693 1.00000
295 -1.2639 1.00000
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297 -1.2364 1.00000
298 -1.0881 1.00000
299 -1.0750 1.00000
300 -1.0280 1.00000
301 -0.8667 1.00000
302 -0.8578 1.00000
303 -0.8568 1.00000
304 -0.8513 1.00000
305 -0.8495 1.00000
306 -0.8467 1.00000
307 -0.7907 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) -37.74404
E6 (eV) : -19.9572
E8 (eV) : -17.7869
% 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 388733.50828387827.71601************ -468.23567 53.87539 167.25865
Hartree398864.43559398139.06322************ -268.40372 26.17711 160.39974
E(xc) -2989.73999 -2990.45692 -3009.29590 -0.76129 0.07398 -0.05921
Local ************************805426.98167 705.06544 -68.30931 -325.79549
n-local 307.74157 309.35178 244.59558 -0.52749 -0.01194 -0.63620
augment 3335.11448 3336.15366 3451.03016 1.46231 -1.14982 -0.06593
Kinetic 9845.54665 9849.39798 10178.88053 31.12408 -10.15902 0.69934
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69164 -39.58195 -26.70113 0.05421 -0.01806 -0.04173
-------------------------------------------------------------------------------------
Total -71.62868 -67.51311 3.25776 -0.22213 0.47833 1.75917
in kB -37.10774 -34.97564 1.68771 -0.11507 0.24780 0.91135
external pressure = -23.47 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
-----------------------------------------------------------------------------------------------
-.450E+00 0.121E+00 0.287E+04 0.445E+00 -.115E+00 -.287E+04 -.848E-03 -.172E-02 -.102E+01 0.337E-04 0.221E-03 -.142E-02
-.251E+00 -.414E+00 0.287E+04 0.233E+00 0.422E+00 -.287E+04 0.172E-01 -.965E-02 -.103E+01 0.635E-04 0.337E-03 -.122E-02
-.277E+00 -.473E+00 0.287E+04 0.276E+00 0.472E+00 -.287E+04 0.126E-02 0.776E-02 -.102E+01 0.187E-03 0.328E-03 -.143E-02
0.329E+00 -.528E+00 0.287E+04 -.317E+00 0.554E+00 -.287E+04 -.156E-01 -.282E-01 -.105E+01 0.136E-03 0.415E-03 -.127E-02
-.279E+00 0.145E+00 0.287E+04 0.269E+00 -.182E+00 -.287E+04 0.198E-01 0.330E-01 -.102E+01 0.883E-04 -.330E-03 -.138E-02
-.859E+00 -.856E-01 0.287E+04 0.835E+00 0.757E-01 -.287E+04 0.319E-01 0.116E-01 -.107E+01 0.166E-03 -.110E-03 -.126E-02
-.636E+00 0.359E+00 0.287E+04 0.643E+00 -.370E+00 -.287E+04 -.847E-02 0.167E-01 -.106E+01 0.267E-03 -.194E-03 -.135E-02
0.156E+00 -.231E+00 0.287E+04 -.177E+00 0.252E+00 -.287E+04 0.247E-01 -.554E-03 -.103E+01 0.498E-04 -.922E-04 -.118E-02
0.661E-01 0.818E-02 0.287E+04 -.575E-01 0.276E-01 -.287E+04 -.716E-02 -.371E-01 -.105E+01 -.114E-03 0.291E-03 -.129E-02
0.462E+00 0.255E+00 0.287E+04 -.465E+00 -.228E+00 -.287E+04 -.401E-02 -.271E-01 -.103E+01 -.988E-04 0.127E-03 -.146E-02
-.176E+00 -.808E-01 0.287E+04 0.167E+00 0.850E-01 -.287E+04 0.567E-02 -.595E-02 -.105E+01 -.849E-04 0.230E-03 -.127E-02
0.229E+00 -.363E+00 0.287E+04 -.236E+00 0.382E+00 -.287E+04 0.111E-01 -.170E-01 -.104E+01 -.122E-03 0.186E-03 -.139E-02
0.952E-01 0.308E+00 0.287E+04 -.635E-01 -.321E+00 -.287E+04 -.345E-01 0.151E-01 -.106E+01 0.383E-04 -.402E-03 -.122E-02
0.211E+00 0.367E+00 0.287E+04 -.200E+00 -.372E+00 -.287E+04 -.137E-01 0.799E-02 -.102E+01 -.112E-03 -.254E-03 -.130E-02
0.541E+00 0.465E+00 0.287E+04 -.515E+00 -.472E+00 -.287E+04 -.338E-01 0.765E-02 -.102E+01 -.253E-03 -.344E-03 -.114E-02
0.743E+00 0.386E+00 0.287E+04 -.759E+00 -.387E+00 -.287E+04 0.114E-01 0.265E-03 -.990E+00 -.243E-03 -.404E-03 -.133E-02
0.105E+01 -.170E+01 0.106E+04 -.105E+01 0.169E+01 -.106E+04 0.143E-02 0.668E-02 -.434E+00 -.135E-03 0.450E-03 -.592E-02
-.157E+01 0.594E+00 0.107E+04 0.160E+01 -.592E+00 -.107E+04 -.255E-01 -.150E-01 -.425E+00 -.205E-04 -.262E-03 -.578E-02
-.227E+01 -.227E+01 0.106E+04 0.226E+01 0.229E+01 -.106E+04 0.131E-01 -.194E-01 -.451E+00 0.817E-04 0.439E-03 -.581E-02
0.525E+01 0.143E+01 0.106E+04 -.524E+01 -.143E+01 -.106E+04 -.303E-01 -.180E-01 -.420E+00 0.239E-04 -.328E-03 -.602E-02
-.283E+00 0.146E+01 0.106E+04 0.251E+00 -.144E+01 -.106E+04 0.386E-01 -.155E-01 -.422E+00 -.943E-04 0.237E-03 -.574E-02
0.370E+01 0.484E+01 0.106E+04 -.367E+01 -.481E+01 -.106E+04 -.158E-01 -.314E-01 -.420E+00 -.556E-05 -.483E-03 -.586E-02
0.504E+00 -.139E+01 0.106E+04 -.495E+00 0.145E+01 -.106E+04 -.853E-02 -.380E-01 -.412E+00 0.145E-03 0.355E-03 -.574E-02
0.967E+00 0.201E+01 0.106E+04 -.857E+00 -.195E+01 -.106E+04 -.893E-01 -.575E-01 -.505E+00 0.463E-04 -.388E-03 -.581E-02
-.402E+01 0.914E-01 0.107E+04 0.399E+01 -.397E-01 -.107E+04 0.217E-01 -.698E-01 -.436E+00 0.104E-03 -.163E-03 -.562E-02
-.141E+01 -.504E+01 0.107E+04 0.143E+01 0.503E+01 -.107E+04 -.369E-02 0.109E-01 -.449E+00 0.471E-04 0.380E-03 -.574E-02
0.461E+00 0.396E+00 0.107E+04 -.484E+00 -.406E+00 -.107E+04 0.413E-01 -.594E-02 -.435E+00 -.107E-03 -.300E-03 -.573E-02
0.259E+01 -.494E+01 0.107E+04 -.259E+01 0.490E+01 -.107E+04 -.366E-02 0.498E-01 -.441E+00 0.563E-05 0.344E-03 -.586E-02
-.342E+01 0.301E+01 0.107E+04 0.340E+01 -.298E+01 -.107E+04 0.158E-01 -.217E-01 -.471E+00 0.119E-03 -.299E-03 -.560E-02
0.619E-01 0.545E+00 0.106E+04 -.747E-01 -.534E+00 -.106E+04 0.634E-02 -.101E-01 -.456E+00 -.126E-03 0.203E-03 -.580E-02
-.123E+01 0.539E+01 0.107E+04 0.117E+01 -.537E+01 -.107E+04 0.743E-01 -.228E-01 -.447E+00 -.161E-03 -.473E-03 -.555E-02
-.333E+00 -.318E+01 0.106E+04 0.360E+00 0.314E+01 -.106E+04 -.225E-01 0.442E-01 -.455E+00 0.745E-04 0.281E-03 -.569E-02
0.860E+01 0.189E+02 -.752E+03 -.860E+01 -.188E+02 0.752E+03 0.463E-01 -.675E-01 0.274E+00 0.110E-03 -.567E-03 -.648E-02
0.164E+02 -.650E+01 -.753E+03 -.163E+02 0.650E+01 0.752E+03 -.313E-01 0.130E-01 0.325E+00 0.202E-03 0.248E-04 -.643E-02
0.150E+02 0.117E+02 -.782E+03 -.148E+02 -.116E+02 0.782E+03 -.180E+00 -.973E-01 0.224E+00 -.968E-04 -.702E-03 -.643E-02
0.532E+01 -.295E+01 -.769E+03 -.535E+01 0.292E+01 0.769E+03 0.326E-03 0.172E-01 0.450E+00 -.255E-03 -.695E-04 -.644E-02
0.723E+00 0.151E+02 -.772E+03 -.674E+00 -.151E+02 0.771E+03 -.473E-01 -.149E-01 0.511E+00 -.122E-03 0.202E-04 -.636E-02
-.213E+01 -.431E+01 -.779E+03 0.212E+01 0.431E+01 0.779E+03 0.119E-01 0.699E-03 0.480E+00 -.955E-04 0.585E-03 -.640E-02
0.456E+01 0.851E+01 -.776E+03 -.456E+01 -.855E+01 0.775E+03 0.226E-02 0.252E-01 0.473E+00 0.151E-04 -.653E-04 -.644E-02
0.757E+01 -.802E+01 -.771E+03 -.755E+01 0.806E+01 0.771E+03 -.258E-01 -.711E-02 0.483E+00 -.479E-04 0.600E-03 -.633E-02
-.155E+02 -.873E+01 -.761E+03 0.154E+02 0.873E+01 0.761E+03 0.593E-01 0.543E-02 0.464E+00 0.212E-04 -.109E-03 -.638E-02
-.131E+02 0.151E+02 -.744E+03 0.131E+02 -.151E+02 0.743E+03 -.732E-02 -.903E-02 0.525E+00 0.930E-04 -.439E-03 -.632E-02
-.656E+01 -.119E+02 -.738E+03 0.660E+01 0.119E+02 0.738E+03 0.718E-02 0.113E-01 0.255E+00 0.330E-04 -.311E-04 -.631E-02
-.929E+01 0.627E+01 -.770E+03 0.927E+01 -.631E+01 0.770E+03 0.295E-01 0.322E-01 0.534E+00 -.102E-03 -.517E-03 -.632E-02
-.758E+01 -.147E+02 -.769E+03 0.758E+01 0.147E+02 0.769E+03 -.842E-03 0.469E-01 0.492E+00 -.111E-05 0.574E-03 -.626E-02
-.148E+01 -.198E+01 -.777E+03 0.144E+01 0.199E+01 0.777E+03 0.498E-01 0.265E-02 0.495E+00 -.959E-05 -.313E-05 -.618E-02
0.211E+01 -.208E+02 -.764E+03 -.213E+01 0.208E+02 0.763E+03 0.232E-01 0.556E-01 0.425E+00 0.144E-03 0.542E-03 -.616E-02
-.407E+01 0.492E+01 -.778E+03 0.406E+01 -.489E+01 0.778E+03 0.150E-01 -.249E-01 0.457E+00 0.118E-03 0.150E-03 -.622E-02
0.533E+00 0.521E+02 -.240E+04 -.406E+00 -.527E+02 0.240E+04 -.264E+00 0.598E+00 0.202E+01 0.892E-04 -.300E-03 -.225E-02
0.262E+02 0.731E+02 -.259E+04 -.261E+02 -.733E+02 0.258E+04 -.610E-01 0.224E+00 0.103E+01 0.207E-04 -.292E-03 -.245E-02
0.821E+02 0.626E+02 -.249E+04 -.827E+02 -.634E+02 0.249E+04 0.579E+00 0.938E+00 0.278E+01 0.867E-04 -.397E-03 -.212E-02
-.225E+02 0.758E+02 -.259E+04 0.226E+02 -.758E+02 0.259E+04 -.184E-01 -.771E-01 0.619E+00 0.649E-04 -.218E-03 -.235E-02
0.220E+02 -.928E+02 -.248E+04 -.216E+02 0.937E+02 0.248E+04 -.400E+00 -.899E+00 0.146E+01 0.179E-03 0.417E-03 -.216E-02
0.103E+02 -.269E+02 -.262E+04 -.103E+02 0.269E+02 0.262E+04 0.533E-01 -.362E-01 0.930E+00 0.213E-03 0.421E-03 -.228E-02
0.536E+02 -.381E+02 -.258E+04 -.539E+02 0.384E+02 0.257E+04 0.295E+00 -.228E+00 0.105E+01 0.622E-04 0.327E-03 -.216E-02
0.720E+01 0.761E+01 -.263E+04 -.722E+01 -.760E+01 0.263E+04 0.182E-01 0.298E-01 0.997E+00 -.177E-04 0.466E-03 -.238E-02
0.183E+02 0.248E+02 -.263E+04 -.184E+02 -.250E+02 0.263E+04 0.991E-01 0.224E+00 0.109E+01 -.188E-03 -.429E-03 -.241E-02
0.969E+01 0.144E+02 -.261E+04 -.990E+01 -.144E+02 0.261E+04 0.205E+00 0.201E-01 0.113E+01 -.202E-03 -.555E-03 -.223E-02
-.233E+02 0.200E+02 -.262E+04 0.233E+02 -.200E+02 0.262E+04 0.436E-02 0.816E-02 0.101E+01 0.103E-03 -.291E-03 -.246E-02
-.843E+02 0.194E+02 -.254E+04 0.844E+02 -.195E+02 0.254E+04 -.491E-01 0.682E-01 0.740E+00 0.232E-04 -.429E-03 -.227E-02
-.107E+02 -.175E+02 -.263E+04 0.107E+02 0.174E+02 0.263E+04 -.101E-01 0.504E-01 0.994E+00 -.131E-03 0.419E-03 -.242E-02
-.549E+02 -.876E+02 -.253E+04 0.549E+02 0.874E+02 0.253E+04 -.340E-01 0.130E+00 -.245E+00 -.137E-03 0.261E-03 -.210E-02
-.699E+01 -.522E+02 -.262E+04 0.706E+01 0.522E+02 0.262E+04 -.496E-01 0.298E-01 0.969E+00 -.660E-04 0.415E-03 -.232E-02
-.283E+02 -.292E+02 -.261E+04 0.282E+02 0.292E+02 0.261E+04 0.494E-01 0.188E-01 0.101E+01 -.111E-03 0.206E-03 -.223E-02
-.487E+02 0.841E+02 -.278E+03 0.528E+02 -.896E+02 0.276E+03 -.401E+01 0.646E+01 0.755E+00 0.115E-04 -.882E-05 0.108E-03
-.400E+02 -.643E+02 -.282E+03 0.405E+02 0.645E+02 0.282E+03 -.165E+01 -.316E+01 0.109E+01 -.121E-05 -.380E-05 0.113E-03
-.375E+02 0.265E+02 -.315E+03 0.460E+02 -.293E+02 0.317E+03 -.785E+01 0.260E+01 -.206E+01 0.308E-04 -.547E-05 0.114E-03
0.263E+02 -.955E+02 -.323E+03 -.272E+02 0.106E+03 0.325E+03 0.639E+00 -.883E+01 -.181E+01 0.185E-04 0.180E-04 0.107E-03
-.148E+02 0.468E+01 -.168E+04 -.131E+02 0.538E+01 0.169E+04 0.288E+02 -.837E+01 -.896E+01 0.779E-04 -.532E-05 0.696E-03
0.178E+03 0.210E+02 -.184E+04 -.210E+03 -.489E+02 0.183E+04 0.320E+02 0.266E+02 0.109E+02 0.123E-03 -.113E-05 0.740E-03
-.290E+03 0.740E+02 -.158E+04 0.322E+03 -.823E+02 0.158E+04 -.353E+02 0.104E+02 0.522E+01 -.745E-04 0.943E-05 0.723E-03
0.178E+03 -.210E+03 -.161E+04 -.212E+03 0.242E+03 0.161E+04 0.353E+02 -.305E+02 -.353E+01 0.943E-04 -.589E-04 0.766E-03
-.896E+01 0.145E+03 -.165E+04 0.127E+01 -.159E+03 0.166E+04 0.104E+02 0.102E+02 -.742E+01 0.408E-04 0.200E-04 0.789E-03
-----------------------------------------------------------------------------------------------
-.588E+02 -.622E+01 0.522E+01 -.855E-13 0.000E+00 -.100E-10 0.588E+02 0.622E+01 -.497E+01 0.316E-03 -.241E-04 -.247E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02327 6.37433 0.02095 -0.005815 0.005105 -0.012928
9.63755 8.77351 0.01900 -0.000397 -0.002004 -0.025413
8.25243 6.37392 0.02203 0.001225 0.007497 -0.002518
6.86652 8.77479 0.01878 -0.003014 -0.001624 -0.013576
12.40921 3.97242 0.02167 0.010013 -0.003766 -0.001442
11.02352 1.57285 0.01985 0.008031 0.001543 0.006956
9.63804 3.97314 0.01926 -0.000451 0.004674 -0.011044
2.70779 1.57309 0.02092 0.003183 0.020296 -0.010447
15.18124 8.77493 0.02160 0.001289 -0.001017 -0.005886
13.79491 6.37432 0.02128 -0.007016 -0.000070 -0.006913
12.40915 8.77398 0.02021 -0.003555 -0.001554 -0.012703
5.48029 6.37400 0.02204 0.004467 0.002140 0.000288
8.25254 1.57209 0.02017 -0.002702 0.001430 -0.002829
6.86675 3.97305 0.02211 -0.002848 0.002222 -0.003539
5.48055 1.57248 0.02175 -0.008211 0.000500 0.001274
4.09429 3.97304 0.02055 -0.005376 -0.001217 -0.001801
12.40927 7.17160 2.31473 -0.002428 -0.005613 -0.062340
11.02468 4.77246 2.31358 0.009506 -0.013283 -0.071983
9.63800 7.17303 2.31763 0.000755 -0.004518 -0.049483
13.79964 4.77202 2.32018 -0.016465 -0.017403 -0.072421
11.02229 9.57275 2.31439 0.006305 -0.001458 -0.063168
4.09539 2.37569 2.31953 0.011169 -0.005465 -0.035962
8.25333 9.57408 2.31192 0.000343 0.022899 -0.094036
12.41601 2.37574 2.32081 0.021570 -0.000226 -0.034154
8.25023 4.77396 2.31582 0.000015 -0.018076 -0.053574
6.86574 7.17195 2.31666 0.011612 -0.006522 -0.053257
5.47787 4.77243 2.32085 0.017855 -0.015442 -0.107622
15.18182 7.16826 2.31672 -0.007414 0.008895 -0.087243
9.63863 2.37192 2.31439 -0.000662 0.002695 -0.045445
13.79561 9.57335 2.31547 -0.006548 0.000024 -0.051528
6.86181 2.37429 2.31717 0.006199 -0.003576 -0.067856
16.56793 9.57086 2.31551 0.004664 0.003630 -0.050435
5.47790 3.16921 4.57345 0.041050 0.005640 0.093815
4.09590 5.56753 4.56896 -0.003390 0.009149 0.032181
2.72102 3.17113 4.58531 -0.008348 -0.008279 0.093149
12.40765 5.56511 4.56218 -0.024652 -0.010325 0.051954
6.87001 0.76866 4.56369 0.001985 0.003723 0.098729
11.02439 7.96713 4.56343 -0.000239 0.005122 0.057681
4.09453 0.76442 4.56272 -0.003177 -0.009733 0.067680
13.79686 7.96959 4.55945 -0.000467 0.031442 0.047328
9.63720 5.56301 4.56680 -0.005839 0.004076 0.093207
8.25508 3.16441 4.55976 -0.007679 -0.020195 0.091358
6.86789 5.56580 4.56956 0.048315 0.007150 -0.010009
11.02427 3.16524 4.56313 0.013261 -0.003205 0.067401
8.25110 7.96841 4.56264 -0.002830 -0.007539 0.075522
1.32072 0.76762 4.56048 0.015429 0.005064 0.069062
5.47941 7.96773 4.56484 0.007583 0.054120 -0.006794
9.63730 0.76861 4.56721 0.001809 0.004488 0.073478
6.88765 3.94655 6.84905 -0.139995 0.046722 -0.248273
5.48210 1.54435 6.85750 -0.009095 0.020821 0.039822
4.08662 3.96401 6.88410 -0.006743 0.100525 -0.016906
8.25578 1.55998 6.88652 0.018786 -0.071003 -0.080168
5.49451 6.38553 6.83950 -0.004027 0.030335 -0.166307
15.17861 8.76610 6.86145 -0.008187 0.019710 0.037354
13.77691 6.37329 6.84238 0.017474 0.017410 -0.038177
12.40818 8.76034 6.86058 0.008466 0.034034 0.014120
2.70378 1.54620 6.85935 0.017397 0.022743 0.041003
12.39742 3.95917 6.86083 -0.001825 0.013122 0.033809
11.02431 1.55789 6.86236 -0.015840 0.012066 0.016261
9.64323 3.95757 6.87750 0.097121 0.012558 -0.101681
9.63844 8.75512 6.86197 -0.016961 -0.000101 -0.001100
8.26175 6.36161 6.87948 0.024602 -0.029608 0.313566
6.87041 8.76182 6.86063 0.025641 0.024879 0.015178
11.02074 6.35958 6.86411 -0.025265 -0.009274 0.005095
7.88142 3.57998 9.33197 0.169565 0.994096 -0.493161
7.89452 5.37397 9.05756 -1.183475 -2.947189 0.509559
5.49340 4.60319 9.41518 0.667107 -0.193492 0.067387
4.55037 5.80549 9.36667 -0.227713 1.284518 0.219212
7.33608 4.41184 9.44739 0.906486 1.641676 -2.017506
4.59459 4.87386 9.17849 -0.781770 -1.347129 -0.064977
8.94130 3.95045 11.25767 -3.360784 2.154777 1.237649
6.40155 5.28703 11.59882 0.994139 1.555643 0.334205
7.39783 4.22950 11.53552 2.716782 -3.439253 0.451319
-----------------------------------------------------------------------------------
total drift: 0.000626 -0.000097 0.004127
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.0921107259 eV
energy without entropy= -453.0922801377 energy(sigma->0) = -453.09216720
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.204 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.202 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.838
20 0.366 0.274 7.199 7.839
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.839
24 0.366 0.274 7.197 7.836
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.198 7.838
27 0.366 0.274 7.199 7.839
28 0.366 0.275 7.199 7.839
29 0.366 0.274 7.196 7.836
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.199 7.838
32 0.366 0.274 7.196 7.836
33 0.366 0.276 7.194 7.836
34 0.366 0.275 7.200 7.841
35 0.366 0.276 7.191 7.832
36 0.366 0.275 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.366 0.274 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.275 7.198 7.839
41 0.366 0.273 7.199 7.837
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.199 7.840
44 0.366 0.274 7.199 7.838
45 0.366 0.272 7.202 7.840
46 0.366 0.274 7.197 7.838
47 0.367 0.276 7.196 7.839
48 0.366 0.274 7.199 7.838
49 0.367 0.221 7.217 7.804
50 0.375 0.213 7.207 7.795
51 0.354 0.214 7.201 7.769
52 0.375 0.214 7.206 7.796
53 0.371 0.215 7.221 7.808
54 0.376 0.215 7.203 7.794
55 0.376 0.214 7.211 7.802
56 0.376 0.216 7.200 7.793
57 0.375 0.213 7.205 7.793
58 0.375 0.213 7.205 7.793
59 0.376 0.215 7.201 7.792
60 0.376 0.216 7.208 7.800
61 0.376 0.216 7.200 7.792
62 0.381 0.222 7.205 7.808
63 0.376 0.217 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.122 0.601 0.337 2.060
66 0.900 0.391 0.192 1.483
67 1.182 0.696 0.366 2.244
68 1.205 0.671 0.376 2.252
69 0.151 0.629 0.000 0.780
70 0.147 0.644 0.000 0.791
71 0.157 0.609 0.000 0.766
72 0.155 0.623 0.000 0.779
73 0.535 0.657 0.101 1.292
--------------------------------------------------
tot 29.25 21.17 462.23 512.64
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): 6157.811
User time (sec): 4907.376
System time (sec): 1250.434
Elapsed time (sec): 6170.508
Maximum memory used (kb): 199608.
Average memory used (kb): N/A
Minor page faults: 613755
Major page faults: 9
Voluntary context switches: 3495