iterations/neb0_image02_iter15_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 12:02:42
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 2.79 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 9 2.77 3 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 2.77 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- 38 2.76 45 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 27 2.77 35 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 2.77 21 2.77 24 2.77 19 2.77 32 2.77 22 2.77
26 2.77 8 2.79 2 2.79 4 2.80
24 0.996 0.247 0.080- 44 2.76 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 20 2.77 33 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 2.77 34 2.77 43 2.77 39 2.77 37 2.77
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 42 2.77 48 2.77 40 2.77 33 2.77 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 0.329 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 2.76 29 2.76 18 2.77 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 2.77 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 42 2.78 62 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 2.77 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 2.77 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 2.44 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 0.374 0.321- 69 0.99 66 1.79 49 2.70
66 0.432 0.558 0.312- 69 1.15 65 1.79 62 2.44
67 0.255 0.480 0.324- 70 0.96 68 1.52
68 0.108 0.605 0.322- 70 0.95 67 1.52 53 2.76
69 0.433 0.460 0.325- 65 0.99 66 1.15
70 0.161 0.508 0.316- 68 0.95 67 0.96
71 0.597 0.412 0.387-
72 0.304 0.549 0.399-
73 0.448 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)
0.662308090 0.663881120 0.000730440
0.412386180 0.913754350 0.000662560
0.412409780 0.663839080 0.000768460
0.162379650 0.913885870 0.000658210
0.912399790 0.413721800 0.000757020
0.912370910 0.163807090 0.000696160
0.662407730 0.413797680 0.000674160
0.162304390 0.163838550 0.000730510
0.912334870 0.913899750 0.000755160
0.912303680 0.663878110 0.000743840
0.662350060 0.913804020 0.000706070
0.162369030 0.663846700 0.000770200
0.662473540 0.163728470 0.000705780
0.412449820 0.413787760 0.000771870
0.412429110 0.163769510 0.000759640
0.162384560 0.413787380 0.000718880
0.745805100 0.746917360 0.079662910
0.745857660 0.497042190 0.079622970
0.495770210 0.747064230 0.079762460
0.996160480 0.496996650 0.079846420
0.495665790 0.996997270 0.079650780
0.245671480 0.247415920 0.079827740
0.245836170 0.997143200 0.079563980
0.996156240 0.247423050 0.079872280
0.495534360 0.497196570 0.079700840
0.245781230 0.746951990 0.079729070
0.245560290 0.497041750 0.079865920
0.996044610 0.746578800 0.079727190
0.745844490 0.247031300 0.079653030
0.745774840 0.997057920 0.079689040
0.495271730 0.247272520 0.079745070
0.995958590 0.996802550 0.079690270
0.329054340 0.330068260 0.157434340
0.079500670 0.579851660 0.157275890
0.080272850 0.330263540 0.157835050
0.829311290 0.579596380 0.157039140
0.579615620 0.080050920 0.157095600
0.579465510 0.829770310 0.157083300
0.329496620 0.079606460 0.157060320
0.829397900 0.830036460 0.156944890
0.579538050 0.579383590 0.157200910
0.579781680 0.329563950 0.156962700
0.329617670 0.579680790 0.157287890
0.829517750 0.329651850 0.157073630
0.329259590 0.829899020 0.157058430
0.079143020 0.079944560 0.156982380
0.079291800 0.829843140 0.157127120
0.829220300 0.080045330 0.157212710
0.415667930 0.411041220 0.235719000
0.414035760 0.160843410 0.236044380
0.162161820 0.412857430 0.236959540
0.663414470 0.162439070 0.237024880
0.163041030 0.665031540 0.235420670
0.912539560 0.912998070 0.236180240
0.910734860 0.663773010 0.235520680
0.662967960 0.912396540 0.236149680
0.163345840 0.161036090 0.236107310
0.912018370 0.412342880 0.236158360
0.913211480 0.162251800 0.236211620
0.663709500 0.412173810 0.236722180
0.413417140 0.911841830 0.236195320
0.413909420 0.662540760 0.236829090
0.163409980 0.912553040 0.236149920
0.662845660 0.662339920 0.236270080
0.523990910 0.373615500 0.321247590
0.432242350 0.558168090 0.312130480
0.255361180 0.479685620 0.324033550
0.108214570 0.604774740 0.322410780
0.433193040 0.460173410 0.325106470
0.160881030 0.507642490 0.315965470
0.597219070 0.412461720 0.387465030
0.304099230 0.549457220 0.399025700
0.448292870 0.440663470 0.396840150
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)
0.66230809 0.66388112 0.00073044
0.41238618 0.91375435 0.00066256
0.41240978 0.66383908 0.00076846
0.16237965 0.91388587 0.00065821
0.91239979 0.41372180 0.00075702
0.91237091 0.16380709 0.00069616
0.66240773 0.41379768 0.00067416
0.16230439 0.16383855 0.00073051
0.91233487 0.91389975 0.00075516
0.91230368 0.66387811 0.00074384
0.66235006 0.91380402 0.00070607
0.16236903 0.66384670 0.00077020
0.66247354 0.16372847 0.00070578
0.41244982 0.41378776 0.00077187
0.41242911 0.16376951 0.00075964
0.16238456 0.41378738 0.00071888
0.74580510 0.74691736 0.07966291
0.74585766 0.49704219 0.07962297
0.49577021 0.74706423 0.07976246
0.99616048 0.49699665 0.07984642
0.49566579 0.99699727 0.07965078
0.24567148 0.24741592 0.07982774
0.24583617 0.99714320 0.07956398
0.99615624 0.24742305 0.07987228
0.49553436 0.49719657 0.07970084
0.24578123 0.74695199 0.07972907
0.24556029 0.49704175 0.07986592
0.99604461 0.74657880 0.07972719
0.74584449 0.24703130 0.07965303
0.74577484 0.99705792 0.07968904
0.49527173 0.24727252 0.07974507
0.99595859 0.99680255 0.07969027
0.32905434 0.33006826 0.15743434
0.07950067 0.57985166 0.15727589
0.08027285 0.33026354 0.15783505
0.82931129 0.57959638 0.15703914
0.57961562 0.08005092 0.15709560
0.57946551 0.82977031 0.15708330
0.32949662 0.07960646 0.15706032
0.82939790 0.83003646 0.15694489
0.57953805 0.57938359 0.15720091
0.57978168 0.32956395 0.15696270
0.32961767 0.57968079 0.15728789
0.82951775 0.32965185 0.15707363
0.32925959 0.82989902 0.15705843
0.07914302 0.07994456 0.15698238
0.07929180 0.82984314 0.15712712
0.82922030 0.08004533 0.15721271
0.41566793 0.41104122 0.23571900
0.41403576 0.16084341 0.23604438
0.16216182 0.41285743 0.23695954
0.66341447 0.16243907 0.23702488
0.16304103 0.66503154 0.23542067
0.91253956 0.91299807 0.23618024
0.91073486 0.66377301 0.23552068
0.66296796 0.91239654 0.23614968
0.16334584 0.16103609 0.23610731
0.91201837 0.41234288 0.23615836
0.91321148 0.16225180 0.23621162
0.66370950 0.41217381 0.23672218
0.41341714 0.91184183 0.23619532
0.41390942 0.66254076 0.23682909
0.16340998 0.91255304 0.23614992
0.66284566 0.66233992 0.23627008
0.52399091 0.37361550 0.32124759
0.43224235 0.55816809 0.31213048
0.25536118 0.47968562 0.32403355
0.10821457 0.60477474 0.32241078
0.43319304 0.46017341 0.32510647
0.16088103 0.50764249 0.31596547
0.59721907 0.41246172 0.38746503
0.30409923 0.54945722 0.39902570
0.44829287 0.44066347 0.39684015
position of ions in cartesian coordinates (Angst):
11.02313447 6.37427885 0.02122104
9.63743503 8.77344580 0.01924897
8.25230403 6.37387520 0.02232562
6.86636689 8.77470859 0.01912259
12.40913043 3.97236499 0.02199326
11.02342069 1.57279976 0.02022513
9.63791427 3.97309355 0.01958597
2.70768313 1.57310183 0.02122308
15.18112182 8.77484186 0.02193922
13.79479371 6.37424994 0.02161035
12.40903473 8.77392271 0.02051304
5.48016966 6.37394836 0.02237617
8.25239789 1.57204489 0.02050461
6.86660111 3.97299831 0.02242468
5.48040799 1.57243894 0.02206937
4.09415066 3.97299466 0.02088520
12.40916460 7.17155434 2.31439964
11.02457697 4.77236876 2.31323929
9.63786713 7.17296452 2.31729181
13.79940667 4.77193151 2.31973105
11.02220059 9.57270574 2.31404723
4.09527258 2.37557300 2.31918835
8.25317372 9.57410689 2.31152548
12.41586105 2.37564146 2.32048234
8.25012356 4.77385104 2.31550160
6.86564229 7.17188684 2.31632175
5.47782799 4.77236453 2.32029757
15.18166805 7.16830364 2.31626713
9.63850824 2.37188006 2.31411260
13.79547065 9.57328807 2.31515878
6.86177048 2.37419614 2.31678658
16.56781705 9.57083613 2.31519451
5.47790902 3.16916247 4.57384722
4.09579425 5.56746691 4.56924387
2.72077622 3.17103745 4.58548881
12.40745393 5.56501583 4.56236571
6.86989822 0.76861184 4.56400601
11.02426546 7.96706997 4.56364866
4.09439022 0.76434434 4.56298104
13.79671608 7.96962542 4.55962752
9.63706359 5.56297272 4.56706552
8.25490216 3.16432031 4.56014494
6.86786903 5.56582630 4.56959250
11.02418808 3.16516429 4.56336773
8.25097112 7.96830578 4.56292613
1.32061931 0.76759062 4.56071669
5.47929365 7.96776925 4.56492174
9.63720917 0.76855816 4.56740834
6.88705467 3.94662730 6.84820537
5.48200007 1.54434388 6.85765845
4.08652603 3.96406571 6.88424605
8.25568217 1.55966467 6.88614434
5.49418816 6.38532464 6.83953817
15.17839278 8.76618435 6.86160551
13.77681774 6.37324082 6.84244370
12.40808303 8.76040874 6.86071767
2.70369429 1.54619391 6.85948672
12.39725769 3.95912524 6.86096984
11.02411833 1.55786659 6.86251717
9.64334503 3.95750191 6.87735017
9.63826322 8.75508267 6.86204362
8.26173322 6.36140933 6.88045617
6.87040158 8.76191138 6.86072464
11.02055089 6.35948096 6.86421558
7.88055305 3.58728288 9.33301716
7.88640395 5.35927132 9.06814313
5.49027664 4.60571902 9.41395602
4.55230220 5.80676678 9.36681064
7.35371561 4.41837182 9.44512693
4.59776223 4.87414793 9.17955884
8.90776834 3.96026628 11.25679347
6.41740582 5.27563359 11.59265882
7.41297354 4.23104642 11.52916332
--------------------------------------------------------------------------------------------------------
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 4653 (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) : 0.4225489E+04 (-0.2538398E+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 245,
dipolmoment 0.000000 0.000000 -0.000285 electrons x Angstroem
Tr[quadrupol] -14412.484495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.001563 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65070756
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403585.48006426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71409130
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00048728
eigenvalues EBANDS = 2474.21708028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.48877433 eV
energy without entropy = 4225.48828705 energy(sigma->0) = 4225.48861190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4327779E+04 (-0.3926674E+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 245,
dipolmoment 0.000000 0.000000 -0.000285 electrons x Angstroem
Tr[quadrupol] -14412.484495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.001563 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65070756
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403585.48006426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71409130
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00084148
eigenvalues EBANDS = -1853.56048366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.29011838 eV
energy without entropy = -102.28927690 energy(sigma->0) = -102.28983789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3228792E+03 (-0.3016250E+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 245,
dipolmoment 0.000000 0.000000 -0.000285 electrons x Angstroem
Tr[quadrupol] -14412.484495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.001563 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65070756
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403585.48006426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71409130
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01068698
eigenvalues EBANDS = -2176.45116637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.16927262 eV
energy without entropy = -425.17995960 energy(sigma->0) = -425.17283495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.8542854E+01 (-0.8431742E+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 245,
dipolmoment 0.000000 0.000000 -0.000285 electrons x Angstroem
Tr[quadrupol] -14412.484495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.001563 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65070756
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403585.48006426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71409130
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01205226
eigenvalues EBANDS = -2184.99538520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.71212617 eV
energy without entropy = -433.72417843 energy(sigma->0) = -433.71614359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.3004218E+00 (-0.2997694E+00)
number of electron 674.0000013 magnetization 69.8751971
augmentation part 188.2731214 magnetization 53.6076250
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.000285 electrons x Angstroem
Tr[quadrupol] -14412.484495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.001563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99216E+01 rms(broyden)= 0.99212E+01
rms(prec ) = 0.99988E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65070756
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403585.48006426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71409130
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01203637
eigenvalues EBANDS = -2185.29579111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.01254797 eV
energy without entropy = -434.02458434 energy(sigma->0) = -434.01656010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9685
total energy-change (2. order) : 0.4311251E+02 (-0.1082998E+02)
number of electron 674.0000014 magnetization 67.4225797
augmentation part 199.8466424 magnetization 51.0650425
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.931156 electrons x Angstroem
Tr[quadrupol] -14398.560826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025365 eV
added-field ion interaction 19.002068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74989E+01 rms(broyden)= 0.74982E+01
rms(prec ) = 0.81387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
0.8303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.62897379
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402717.63634872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99122786
PAW double counting = 52018.09323399 -50310.06201388
entropy T*S EENTRO = -0.00605038
eigenvalues EBANDS = -2943.44360997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.90003884 eV
energy without entropy = -390.89398847 energy(sigma->0) = -390.89802205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.4281821E+03 (-0.4317349E+02)
number of electron 674.0000012 magnetization 66.0245660
augmentation part 181.7434896 magnetization 45.5311168
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.894634 electrons x Angstroem
Tr[quadrupol] -14417.904251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.390658 eV
added-field ion interaction -161.269488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14964E+02 rms(broyden)= 0.14964E+02
rms(prec ) = 0.20260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5586
0.9793 0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1190.99212506
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403606.26120426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.09077947
PAW double counting = 55425.67643515 -53745.76293161
entropy T*S EENTRO = -0.00939869
eigenvalues EBANDS = -2264.34252926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -819.08217567 eV
energy without entropy = -819.07277698 energy(sigma->0) = -819.07904278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9958
total energy-change (2. order) : 0.3277498E+03 (-0.1065019E+02)
number of electron 674.0000013 magnetization 62.8308165
augmentation part 194.8173375 magnetization 51.5798711
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 1.203694 electrons x Angstroem
Tr[quadrupol] -14419.746846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042387 eV
added-field ion interaction 35.337806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89432E+01 rms(broyden)= 0.89428E+01
rms(prec ) = 0.10089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
1.3469 0.3225 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.94768990
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403454.06392358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.21145953
PAW double counting = 57200.21443221 -55543.17511262
entropy T*S EENTRO = 0.00907060
eigenvalues EBANDS = -2263.01055435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.33238985 eV
energy without entropy = -491.34146045 energy(sigma->0) = -491.33541338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) : 0.7489848E+02 (-0.7232303E+01)
number of electron 674.0000013 magnetization 59.6561760
augmentation part 200.1255597 magnetization 50.3463517
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.790097 electrons x Angstroem
Tr[quadrupol] -14397.018844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018262 eV
added-field ion interaction -16.123483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59411E+01 rms(broyden)= 0.59409E+01
rms(prec ) = 0.80569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7231
1.7711 0.6648 0.3370 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.51052584
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402732.59056743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.58699540
PAW double counting = 60262.54426406 -58639.53381649
entropy T*S EENTRO = -0.00312436
eigenvalues EBANDS = -2830.48273299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43390752 eV
energy without entropy = -416.43078316 energy(sigma->0) = -416.43286607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) : 0.4906600E+02 (-0.3442552E+01)
number of electron 674.0000014 magnetization 57.3988027
augmentation part 200.2105410 magnetization 41.6762082
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.573842 electrons x Angstroem
Tr[quadrupol] -14419.268213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.072464 eV
added-field ion interaction -50.900275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28259E+01 rms(broyden)= 0.28258E+01
rms(prec ) = 0.36139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7312
1.9510 0.6292 0.6292 0.3254 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.67953195
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403285.78478164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.34009712
PAW double counting = 61219.77315977 -59593.90633046
entropy T*S EENTRO = 0.01264228
eigenvalues EBANDS = -2202.01677785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.36791036 eV
energy without entropy = -367.38055264 energy(sigma->0) = -367.37212445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10337
total energy-change (2. order) :-0.1014144E+02 (-0.1509543E+01)
number of electron 674.0000014 magnetization 56.3058645
augmentation part 201.1215263 magnetization 39.0035013
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.358578 electrons x Angstroem
Tr[quadrupol] -14420.599160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003762 eV
added-field ion interaction 12.666773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33580E+01 rms(broyden)= 0.33573E+01
rms(prec ) = 0.44034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7010
2.1468 0.6230 0.5048 0.5048 0.3048 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.31528246
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403265.02832196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68153300
PAW double counting = 61938.62726231 -60318.84170523
entropy T*S EENTRO = 0.00106759
eigenvalues EBANDS = -2286.79901850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.50935187 eV
energy without entropy = -377.51041946 energy(sigma->0) = -377.50970773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9974
total energy-change (2. order) : 0.5909169E+01 (-0.4474092E+00)
number of electron 674.0000014 magnetization 55.0924738
augmentation part 201.2906583 magnetization 39.6795045
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.420968 electrons x Angstroem
Tr[quadrupol] -14415.143086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005184 eV
added-field ion interaction 13.614696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21388E+01 rms(broyden)= 0.21385E+01
rms(prec ) = 0.25543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6662
2.0690 0.5705 0.5705 0.6284 0.1216 0.4200 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.26178269
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403171.50894158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.72861160
PAW double counting = 62305.28282563 -60689.69161870
entropy T*S EENTRO = -0.00945583
eigenvalues EBANDS = -2370.19793467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.60018239 eV
energy without entropy = -371.59072657 energy(sigma->0) = -371.59703045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.4633321E+00 (-0.1643666E+00)
number of electron 674.0000014 magnetization 54.0515571
augmentation part 200.8960721 magnetization 38.0685186
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.382366 electrons x Angstroem
Tr[quadrupol] -14413.503773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004277 eV
added-field ion interaction 7.802930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14208E+01 rms(broyden)= 0.14205E+01
rms(prec ) = 0.16250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6504
2.0656 0.7147 0.7147 0.1216 0.4683 0.4683 0.3177 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.45092400
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403146.59922217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.46989075
PAW double counting = 62048.26913334 -60429.53552265
entropy T*S EENTRO = -0.00914265
eigenvalues EBANDS = -2390.71745939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.13685031 eV
energy without entropy = -371.12770766 energy(sigma->0) = -371.13380276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10235
total energy-change (2. order) :-0.2321710E+01 (-0.9169281E-01)
number of electron 674.0000014 magnetization 52.5565318
augmentation part 200.8412694 magnetization 36.4869310
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.421867 electrons x Angstroem
Tr[quadrupol] -14411.065247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005207 eV
added-field ion interaction 12.385080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11374E+01 rms(broyden)= 0.11374E+01
rms(prec ) = 0.11948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
2.0643 0.8488 0.8488 0.4116 0.4116 0.1216 0.4147 0.3791 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.03214393
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403103.61745193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.25214776
PAW double counting = 62057.13232788 -60438.23639677
entropy T*S EENTRO = -0.00296218
eigenvalues EBANDS = -2438.55291743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.45856027 eV
energy without entropy = -373.45559809 energy(sigma->0) = -373.45757288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10589
total energy-change (2. order) :-0.4407414E+01 (-0.1082011E+00)
number of electron 674.0000014 magnetization 49.4018557
augmentation part 200.8539280 magnetization 33.5989644
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.390269 electrons x Angstroem
Tr[quadrupol] -14409.210963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004456 eV
added-field ion interaction 23.101529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12065E+01 rms(broyden)= 0.12064E+01
rms(prec ) = 0.13792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6924
1.9885 1.1361 1.1361 0.5279 0.5279 0.6184 0.1216 0.3793 0.2742 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.74934407
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403062.34043469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.34016530
PAW double counting = 62098.36628275 -60479.50437619
entropy T*S EENTRO = -0.00676929
eigenvalues EBANDS = -2492.00473517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.86597476 eV
energy without entropy = -377.85920547 energy(sigma->0) = -377.86371833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12131
total energy-change (2. order) :-0.9549151E+01 (-0.3385110E+00)
number of electron 674.0000014 magnetization 47.6924059
augmentation part 200.3958077 magnetization 32.0238550
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.329215 electrons x Angstroem
Tr[quadrupol] -14408.418495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003171 eV
added-field ion interaction 11.629535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12635E+01 rms(broyden)= 0.12635E+01
rms(prec ) = 0.15586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
1.9930 1.2207 1.2207 0.8147 0.5806 0.5806 0.1216 0.3439 0.3439 0.3024
0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.27863518
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403085.54927112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.79257425
PAW double counting = 62062.04598878 -60440.87168079
entropy T*S EENTRO = 0.00109556
eigenvalues EBANDS = -2463.64701630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41512598 eV
energy without entropy = -387.41622154 energy(sigma->0) = -387.41549116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10980
total energy-change (2. order) :-0.1424464E+01 (-0.1245091E+00)
number of electron 674.0000014 magnetization 45.8051061
augmentation part 200.1304102 magnetization 30.8951946
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.382331 electrons x Angstroem
Tr[quadrupol] -14409.442569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004276 eV
added-field ion interaction 8.942939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88679E+00 rms(broyden)= 0.88676E+00
rms(prec ) = 0.10412E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
1.9710 1.4956 1.0245 1.0245 0.6080 0.6080 0.3860 0.3860 0.1216 0.3002
0.2607 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.59093318
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403117.77951601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.04681493
PAW double counting = 62051.43226049 -60429.48355704
entropy T*S EENTRO = -0.00479107
eigenvalues EBANDS = -2430.17628322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.83959028 eV
energy without entropy = -388.83479921 energy(sigma->0) = -388.83799326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10493
total energy-change (2. order) :-0.2932356E+01 (-0.5974146E-01)
number of electron 674.0000014 magnetization 44.4944521
augmentation part 200.1289495 magnetization 30.2083645
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.452066 electrons x Angstroem
Tr[quadrupol] -14409.816694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005979 eV
added-field ion interaction 21.364409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70100E+00 rms(broyden)= 0.70098E+00
rms(prec ) = 0.78257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7010
1.9726 1.9726 0.8384 0.8384 0.6502 0.6502 0.4801 0.4801 0.1216 0.3620
0.2736 0.2736 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.01070111
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403111.94835588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.78496747
PAW double counting = 62033.90540170 -60412.10300590
entropy T*S EENTRO = -0.00354363
eigenvalues EBANDS = -2448.95266009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.77194676 eV
energy without entropy = -391.76840313 energy(sigma->0) = -391.77076555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) :-0.1864821E+01 (-0.2308543E-01)
number of electron 674.0000014 magnetization 42.1600290
augmentation part 200.2247439 magnetization 28.3971772
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.495767 electrons x Angstroem
Tr[quadrupol] -14409.557526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007190 eV
added-field ion interaction 29.346385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66012E+00 rms(broyden)= 0.66011E+00
rms(prec ) = 0.72692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
2.0908 2.0908 0.8785 0.8785 0.7914 0.7914 0.5774 0.5774 0.1216 0.3488
0.3488 0.2975 0.2428 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.99146504
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403091.50564478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.28851851
PAW double counting = 61992.06763625 -60370.33333669
entropy T*S EENTRO = -0.00891368
eigenvalues EBANDS = -2477.67104135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.63676824 eV
energy without entropy = -393.62785456 energy(sigma->0) = -393.63379701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2107967E+01 (-0.4239168E-01)
number of electron 674.0000014 magnetization 40.3253056
augmentation part 200.3285677 magnetization 27.4423076
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.579471 electrons x Angstroem
Tr[quadrupol] -14408.933264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009823 eV
added-field ion interaction 36.030066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65544E+00 rms(broyden)= 0.65544E+00
rms(prec ) = 0.71708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7448
2.2995 2.0301 1.1215 1.1215 0.7446 0.7446 0.5984 0.5984 0.3857 0.3857
0.1216 0.2885 0.2885 0.2444 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.67251326
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403065.70502986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.80114212
PAW double counting = 61940.11188779 -60318.43722830
entropy T*S EENTRO = -0.01435439
eigenvalues EBANDS = -2510.70821405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.74473497 eV
energy without entropy = -395.73038058 energy(sigma->0) = -395.73995017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11294
total energy-change (2. order) :-0.1675145E+01 (-0.3240796E-01)
number of electron 674.0000014 magnetization 37.6838319
augmentation part 200.3370405 magnetization 25.5092157
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.631603 electrons x Angstroem
Tr[quadrupol] -14408.712264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011670 eV
added-field ion interaction 37.387057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63001E+00 rms(broyden)= 0.63000E+00
rms(prec ) = 0.68147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7721
2.3497 2.3497 1.3647 1.3647 0.6433 0.6433 0.6670 0.6670 0.1216 0.4495
0.3864 0.3864 0.2998 0.2511 0.1989 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.02765766
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403057.70810561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.61892790
PAW double counting = 61907.72126683 -60285.94907843
entropy T*S EENTRO = -0.01467951
eigenvalues EBANDS = -2520.65041774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.41988045 eV
energy without entropy = -397.40520094 energy(sigma->0) = -397.41498728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11879
total energy-change (2. order) :-0.2527805E+01 (-0.4994837E-01)
number of electron 674.0000014 magnetization 31.6879876
augmentation part 200.2917098 magnetization 20.3930707
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.645905 electrons x Angstroem
Tr[quadrupol] -14408.888889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012205 eV
added-field ion interaction 38.233653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55695E+00 rms(broyden)= 0.55695E+00
rms(prec ) = 0.59471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8550
3.2723 2.6162 1.5265 1.5265 0.7486 0.7486 0.7128 0.5885 0.5885 0.3929
0.3929 0.1216 0.3548 0.2965 0.2478 0.2000 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.87371918
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403058.04818102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.67760340
PAW double counting = 61849.64693353 -60227.45161902
entropy T*S EENTRO = -0.01471377
eigenvalues EBANDS = -2522.16597598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.94768523 eV
energy without entropy = -399.93297145 energy(sigma->0) = -399.94278063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13742
total energy-change (2. order) :-0.5147804E+01 (-0.2075217E+00)
number of electron 674.0000014 magnetization 22.8441217
augmentation part 200.1293493 magnetization 13.5877364
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.555927 electrons x Angstroem
Tr[quadrupol] -14409.365772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009041 eV
added-field ion interaction 24.614166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45516E+00 rms(broyden)= 0.45514E+00
rms(prec ) = 0.46946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9946
6.1686 2.3632 1.5965 1.5965 0.7774 0.7774 0.7932 0.5967 0.5967 0.5289
0.1216 0.3696 0.3696 0.3071 0.2931 0.2481 0.2001 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.25739596
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403067.43421857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.72565933
PAW double counting = 61678.83267669 -60055.37152646
entropy T*S EENTRO = -0.01209432
eigenvalues EBANDS = -2501.62793062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.09548954 eV
energy without entropy = -405.08339522 energy(sigma->0) = -405.09145810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14444
total energy-change (2. order) :-0.4381569E+01 (-0.2870954E+00)
number of electron 674.0000014 magnetization 20.2918006
augmentation part 200.0251406 magnetization 14.5801816
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.394488 electrons x Angstroem
Tr[quadrupol] -14410.216579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004553 eV
added-field ion interaction 13.935298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57189E+00 rms(broyden)= 0.57186E+00
rms(prec ) = 0.61044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9863
6.8222 2.3886 1.6009 1.6009 0.7961 0.7961 0.7629 0.5974 0.5974 0.5162
0.3688 0.3688 0.1216 0.3063 0.2925 0.2482 0.2009 0.1978 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.58301634
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403066.15357576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.28673106
PAW double counting = 61529.55474636 -59905.59087660
entropy T*S EENTRO = -0.02855086
eigenvalues EBANDS = -2493.66309772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47705873 eV
energy without entropy = -409.44850787 energy(sigma->0) = -409.46754177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11341
total energy-change (2. order) :-0.7613664E+00 (-0.2215965E-01)
number of electron 674.0000014 magnetization 20.9310209
augmentation part 199.9867378 magnetization 16.3859921
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.333302 electrons x Angstroem
Tr[quadrupol] -14410.651996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003250 eV
added-field ion interaction 9.785017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55233E+00 rms(broyden)= 0.55232E+00
rms(prec ) = 0.58522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9422
6.6903 2.3542 1.5965 1.5965 0.7873 0.7873 0.7809 0.5980 0.5980 0.5470
0.3721 0.3721 0.1216 0.3122 0.2950 0.2485 0.2089 0.1979 0.1979 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.43403775
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403069.39037534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63872226
PAW double counting = 61490.66595189 -59866.59519898
entropy T*S EENTRO = -0.02869960
eigenvalues EBANDS = -2486.49741154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.23842510 eV
energy without entropy = -410.20972550 energy(sigma->0) = -410.22885856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) : 0.1138455E+00 (-0.2192463E-02)
number of electron 674.0000014 magnetization 22.7628993
augmentation part 199.9971781 magnetization 17.8827227
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.353389 electrons x Angstroem
Tr[quadrupol] -14410.465751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003653 eV
added-field ion interaction 11.429096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56370E+00 rms(broyden)= 0.56370E+00
rms(prec ) = 0.60550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9276
6.5475 2.3174 1.5800 1.5800 0.7135 0.7868 0.7868 0.8031 0.5993 0.5993
0.5643 0.3799 0.3799 0.1216 0.3215 0.3010 0.2684 0.2469 0.1993 0.1993
0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.07771378
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403067.01834106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73076546
PAW double counting = 61506.10137776 -59882.13515470
entropy T*S EENTRO = -0.02914313
eigenvalues EBANDS = -2490.38634613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12457955 eV
energy without entropy = -410.09543642 energy(sigma->0) = -410.11486518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) : 0.4915477E+00 (-0.8175690E-02)
number of electron 674.0000014 magnetization 25.0006296
augmentation part 200.0327476 magnetization 19.0839800
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.408201 electrons x Angstroem
Tr[quadrupol] -14409.762992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004875 eV
added-field ion interaction 13.201809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56124E+00 rms(broyden)= 0.56124E+00
rms(prec ) = 0.61644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
6.2882 2.3286 1.5628 1.5640 1.5640 0.8096 0.8096 0.7829 0.6034 0.6034
0.4557 0.4557 0.1216 0.3823 0.3823 0.3630 0.2974 0.2674 0.2489 0.1997
0.1984 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.84920488
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403058.24590192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18106999
PAW double counting = 61540.81724638 -59917.09136062
entropy T*S EENTRO = -0.02822841
eigenvalues EBANDS = -2500.64961065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63303188 eV
energy without entropy = -409.60480347 energy(sigma->0) = -409.62362241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) : 0.3714473E+00 (-0.5643347E-02)
number of electron 674.0000014 magnetization 29.2092842
augmentation part 200.0498240 magnetization 22.0083341
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.454940 electrons x Angstroem
Tr[quadrupol] -14409.288315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006055 eV
added-field ion interaction 14.713407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49071E+00 rms(broyden)= 0.49070E+00
rms(prec ) = 0.52393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0301
6.4172 3.8226 2.2811 1.5107 1.5107 0.8892 0.8892 0.7712 0.6583 0.6583
0.5996 0.5996 0.5397 0.3713 0.3713 0.1216 0.3171 0.2956 0.2506 0.2461
0.1994 0.1986 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.35962269
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403053.47569077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.58855648
PAW double counting = 61554.53493506 -59930.78411223
entropy T*S EENTRO = -0.02090263
eigenvalues EBANDS = -2506.99854165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.26158460 eV
energy without entropy = -409.24068196 energy(sigma->0) = -409.25461705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12568
total energy-change (2. order) : 0.5517513E-01 (-0.1464775E-01)
number of electron 674.0000014 magnetization 30.8877014
augmentation part 200.0647368 magnetization 21.7954798
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.516284 electrons x Angstroem
Tr[quadrupol] -14408.531566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007798 eV
added-field ion interaction 16.697363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53652E+00 rms(broyden)= 0.53651E+00
rms(prec ) = 0.54947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0119
6.3273 4.3222 2.2899 1.5018 1.5018 0.8970 0.8970 0.7729 0.6681 0.6681
0.5939 0.5939 0.5525 0.3727 0.3727 0.1216 0.3177 0.2969 0.2506 0.2474
0.1990 0.1990 0.1753 0.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.34183598
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403044.31649191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98192495
PAW double counting = 61590.44913626 -59966.93033862
entropy T*S EENTRO = -0.00760640
eigenvalues EBANDS = -2518.25941819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20640947 eV
energy without entropy = -409.19880307 energy(sigma->0) = -409.20387400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) : 0.4730265E-01 (-0.2278378E-02)
number of electron 674.0000014 magnetization 27.0884559
augmentation part 200.0814855 magnetization 17.5190463
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.544471 electrons x Angstroem
Tr[quadrupol] -14408.045821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008673 eV
added-field ion interaction 17.608978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58148E+00 rms(broyden)= 0.58148E+00
rms(prec ) = 0.59166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9666
7.0244 2.2153 1.6887 1.6887 1.5322 1.5322 0.8812 0.8812 0.7775 0.7030
0.7030 0.6051 0.6051 0.5385 0.3720 0.3720 0.1216 0.3183 0.2968 0.2560
0.2486 0.2326 0.1996 0.1984 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.25257581
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403036.82638715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12412779
PAW double counting = 61603.41551347 -59979.99094972
entropy T*S EENTRO = -0.00862416
eigenvalues EBANDS = -2526.65991132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.15910681 eV
energy without entropy = -409.15048265 energy(sigma->0) = -409.15623209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) :-0.1023099E+01 (-0.6573333E-02)
number of electron 674.0000014 magnetization 18.4145178
augmentation part 200.0408928 magnetization 10.0418848
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.460412 electrons x Angstroem
Tr[quadrupol] -14409.380513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006201 eV
added-field ion interaction 14.890385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49996E+00 rms(broyden)= 0.49996E+00
rms(prec ) = 0.51282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
10.0180 2.2766 2.2766 2.1326 1.6313 1.6313 0.9376 0.9376 0.7336 0.7336
0.7487 0.6022 0.6022 0.5894 0.4517 0.3703 0.3703 0.1216 0.3162 0.2927
0.2511 0.2448 0.1986 0.1994 0.2034 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.53645470
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403057.03285433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93795340
PAW double counting = 61586.12851806 -59962.64055696
entropy T*S EENTRO = -0.00977685
eigenvalues EBANDS = -2503.63649198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18220549 eV
energy without entropy = -410.17242864 energy(sigma->0) = -410.17894654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15032
total energy-change (2. order) :-0.1571462E+01 (-0.5130727E-01)
number of electron 674.0000014 magnetization 6.2106111
augmentation part 199.9592647 magnetization 2.0246957
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.200593 electrons x Angstroem
Tr[quadrupol] -14412.384321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001177 eV
added-field ion interaction 2.896506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60528E+00 rms(broyden)= 0.60526E+00
rms(prec ) = 0.61709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
14.3560 2.4167 2.4167 2.1723 1.7075 1.7075 1.0349 1.0349 0.7435 0.7435
0.6019 0.6019 0.6345 0.6345 0.4882 0.3681 0.3681 0.1216 0.3153 0.2917
0.2917 0.2498 0.2446 0.1994 0.1986 0.1730 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.54759948
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403100.03289287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22897423
PAW double counting = 61544.75915751 -59921.35978453
entropy T*S EENTRO = -0.02610027
eigenvalues EBANDS = -2448.40516932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75366731 eV
energy without entropy = -411.72756704 energy(sigma->0) = -411.74496722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15548
total energy-change (2. order) :-0.1243800E+01 (-0.6626953E-01)
number of electron 674.0000014 magnetization 4.4110073
augmentation part 199.9203453 magnetization 3.3403068
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.114969 electrons x Angstroem
Tr[quadrupol] -14416.918488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction -1.317100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38808E+00 rms(broyden)= 0.38804E+00
rms(prec ) = 0.39578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
15.0503 2.4175 2.4175 2.1483 1.7179 1.7179 1.0028 1.0028 0.7443 0.7443
0.6023 0.6023 0.6472 0.6472 0.4779 0.3667 0.3667 0.1216 0.3120 0.2833
0.2833 0.2464 0.2362 0.2362 0.1733 0.2000 0.1980 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.33478428
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403151.39872256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98637522
PAW double counting = 61435.79037680 -59812.15388696
entropy T*S EENTRO = 0.01223576
eigenvalues EBANDS = -2393.10317840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99746738 eV
energy without entropy = -413.00970314 energy(sigma->0) = -413.00154597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.5902904E+00 (-0.2367692E-02)
number of electron 674.0000014 magnetization 4.6734452
augmentation part 199.9335888 magnetization 3.9335371
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.154114 electrons x Angstroem
Tr[quadrupol] -14417.406181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000695 eV
added-field ion interaction -1.765548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33482E+00 rms(broyden)= 0.33481E+00
rms(prec ) = 0.34052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2362
15.0501 2.4437 2.4437 2.1051 1.7348 1.7348 0.9682 0.9682 0.7310 0.7310
0.7057 0.6000 0.6000 0.6059 0.4634 0.4634 0.4976 0.3684 0.3684 0.1216
0.3158 0.2887 0.2827 0.2495 0.2446 0.1995 0.1986 0.1730 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88602779
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403153.70443618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34584507
PAW double counting = 61434.09695364 -59810.63745357
entropy T*S EENTRO = 0.00632850
eigenvalues EBANDS = -2390.11557147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58775775 eV
energy without entropy = -413.59408625 energy(sigma->0) = -413.58986725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) :-0.7886263E-01 (-0.8332855E-03)
number of electron 674.0000014 magnetization 4.0037270
augmentation part 199.9505498 magnetization 3.2546738
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.146790 electrons x Angstroem
Tr[quadrupol] -14417.235012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000630 eV
added-field ion interaction -1.681643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31595E+00 rms(broyden)= 0.31595E+00
rms(prec ) = 0.32550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
16.9704 2.5128 2.5128 1.9170 1.8644 1.8644 1.0678 1.0678 0.9375 0.9375
0.7012 0.7012 0.6983 0.6037 0.6037 0.5292 0.5292 0.3686 0.3686 0.1216
0.3193 0.2977 0.2977 0.2501 0.2446 0.1731 0.1995 0.1986 0.1967 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96999798
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403147.87346065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22060556
PAW double counting = 61454.38868263 -59831.18912459
entropy T*S EENTRO = 0.00641548
eigenvalues EBANDS = -2395.72428525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66662038 eV
energy without entropy = -413.67303585 energy(sigma->0) = -413.66875887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12903
total energy-change (2. order) :-0.3628843E+00 (-0.4715038E-02)
number of electron 674.0000014 magnetization 2.1000914
augmentation part 200.0065377 magnetization 1.5459364
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.135007 electrons x Angstroem
Tr[quadrupol] -14417.294673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -6.783158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27508E+00 rms(broyden)= 0.27508E+00
rms(prec ) = 0.29767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
19.3822 2.4597 2.4597 2.0381 2.0381 1.6113 1.2437 1.2437 1.0128 1.0128
0.7199 0.7199 0.6020 0.6020 0.6273 0.5266 0.5266 0.3717 0.3717 0.3822
0.1216 0.3151 0.2923 0.2726 0.2501 0.2445 0.1995 0.1986 0.1920 0.1731
0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.86857986
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403137.66850279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70288322
PAW double counting = 61495.56206880 -59873.10667029
entropy T*S EENTRO = 0.00400133
eigenvalues EBANDS = -2399.92641327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02950467 eV
energy without entropy = -414.03350600 energy(sigma->0) = -414.03083845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12493
total energy-change (2. order) :-0.8976782E-01 (-0.3693991E-02)
number of electron 674.0000014 magnetization 0.8792787
augmentation part 200.0525923 magnetization 0.7378350
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.196706 electrons x Angstroem
Tr[quadrupol] -14417.806074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001132 eV
added-field ion interaction -6.361735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19299E+00 rms(broyden)= 0.19299E+00
rms(prec ) = 0.20738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
21.2961 2.3198 2.3198 2.3047 2.3047 1.4922 1.3707 1.3707 1.0788 1.0788
0.7432 0.7432 0.6025 0.6025 0.6204 0.5904 0.5904 0.4644 0.3693 0.3693
0.1216 0.3305 0.3157 0.2949 0.2618 0.2496 0.2442 0.1995 0.1986 0.1927
0.1730 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.28940344
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403131.15636163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41255924
PAW double counting = 61506.33836136 -59884.39663389
entropy T*S EENTRO = 0.00305628
eigenvalues EBANDS = -2406.14420575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.11927249 eV
energy without entropy = -414.12232876 energy(sigma->0) = -414.12029125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11133
total energy-change (2. order) :-0.2476368E+00 (-0.1631562E-02)
number of electron 674.0000014 magnetization 0.5142309
augmentation part 200.0644813 magnetization 0.6329404
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.195438 electrons x Angstroem
Tr[quadrupol] -14417.731314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001117 eV
added-field ion interaction -10.985637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16053E+00 rms(broyden)= 0.16053E+00
rms(prec ) = 0.17316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
22.1493 2.2669 2.2669 2.4201 2.4201 1.5565 1.4397 1.4397 1.1023 1.1023
0.7608 0.7608 0.6037 0.6037 0.6458 0.6167 0.6167 0.4372 0.4372 0.3669
0.3669 0.1216 0.3154 0.3072 0.2934 0.2491 0.2474 0.2409 0.1995 0.1986
0.1926 0.1730 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.66551637
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403125.43759745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04176215
PAW double counting = 61515.33637744 -59893.65586927
entropy T*S EENTRO = 0.00248929
eigenvalues EBANDS = -2406.85413628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36690929 eV
energy without entropy = -414.36939858 energy(sigma->0) = -414.36773905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10682
total energy-change (2. order) :-0.2064778E+00 (-0.1004018E-02)
number of electron 674.0000014 magnetization 0.6498796
augmentation part 200.0717883 magnetization 0.8422457
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.176966 electrons x Angstroem
Tr[quadrupol] -14417.335176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000916 eV
added-field ion interaction -12.059312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12802E+00 rms(broyden)= 0.12802E+00
rms(prec ) = 0.14017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
22.4084 2.4884 2.4884 2.2538 2.2538 1.6645 1.4489 1.4489 1.0947 1.0947
0.7768 0.7768 0.6051 0.6051 0.6801 0.6456 0.6456 0.5024 0.5024 0.3705
0.3705 0.1216 0.3516 0.3146 0.2872 0.2872 0.2503 0.2466 0.2423 0.1995
0.1986 0.1927 0.1730 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.59204235
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403114.28150636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76396487
PAW double counting = 61522.44694255 -59900.87875531
entropy T*S EENTRO = 0.00250452
eigenvalues EBANDS = -2416.75312814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57338704 eV
energy without entropy = -414.57589156 energy(sigma->0) = -414.57422188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10683
total energy-change (2. order) :-0.1375116E+00 (-0.6250231E-03)
number of electron 674.0000014 magnetization 0.6572902
augmentation part 200.0835719 magnetization 0.8180243
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.151870 electrons x Angstroem
Tr[quadrupol] -14416.868067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000675 eV
added-field ion interaction -10.802269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11805E+00 rms(broyden)= 0.11805E+00
rms(prec ) = 0.13279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
22.5832 2.5670 2.5670 2.2496 2.2496 1.7998 1.4276 1.4276 1.0562 1.0562
0.7718 0.7718 0.7660 0.7660 0.6041 0.6041 0.6925 0.5204 0.5204 0.3712
0.3712 0.3863 0.1216 0.3144 0.2939 0.2939 0.2558 0.2491 0.2438 0.1995
0.1986 0.2066 0.1927 0.1730 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.84932708
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403100.97965012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58431143
PAW double counting = 61527.96868115 -59906.44106131
entropy T*S EENTRO = 0.00187370
eigenvalues EBANDS = -2431.22892901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71089861 eV
energy without entropy = -414.71277231 energy(sigma->0) = -414.71152318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11075
total energy-change (2. order) :-0.7132544E-01 (-0.6136159E-03)
number of electron 674.0000014 magnetization 0.7785239
augmentation part 200.0951677 magnetization 0.9123187
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.125772 electrons x Angstroem
Tr[quadrupol] -14416.357338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000463 eV
added-field ion interaction -8.945930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98723E-01 rms(broyden)= 0.98722E-01
rms(prec ) = 0.11283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
22.5382 2.6803 2.6803 2.2515 2.2515 1.8779 1.4323 1.4323 0.9959 0.9959
0.9824 0.9824 0.7446 0.7446 0.6030 0.6030 0.6787 0.5308 0.5308 0.4601
0.3691 0.3691 0.1216 0.3456 0.3161 0.2945 0.2945 0.2498 0.2468 0.2401
0.1995 0.1986 0.1927 0.1694 0.1731 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.70587776
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403085.60631923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46500729
PAW double counting = 61531.41883615 -59909.90498432
entropy T*S EENTRO = 0.00185280
eigenvalues EBANDS = -2448.39704298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78222405 eV
energy without entropy = -414.78407685 energy(sigma->0) = -414.78284165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11563
total energy-change (2. order) :-0.1157383E+00 (-0.7431154E-03)
number of electron 674.0000014 magnetization 1.2542489
augmentation part 200.1130642 magnetization 1.3295882
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.085279 electrons x Angstroem
Tr[quadrupol] -14415.629209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction -5.811326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72904E-01 rms(broyden)= 0.72902E-01
rms(prec ) = 0.82736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
22.3562 2.7978 2.7978 2.2449 2.2449 1.9328 1.4581 1.4581 1.1185 1.1185
1.0302 1.0302 0.7516 0.7516 0.6032 0.6032 0.6727 0.5665 0.5665 0.4843
0.4274 0.3689 0.3689 0.1216 0.3243 0.3134 0.2935 0.2780 0.2506 0.2457
0.2406 0.1995 0.1986 0.1927 0.1730 0.1698 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.84073208
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403064.28041056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27331062
PAW double counting = 61538.16563200 -59916.70049997
entropy T*S EENTRO = 0.00117358
eigenvalues EBANDS = -2472.73244857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89796235 eV
energy without entropy = -414.89913593 energy(sigma->0) = -414.89835354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12252
total energy-change (2. order) :-0.1299064E+00 (-0.1142796E-02)
number of electron 674.0000014 magnetization 1.4104410
augmentation part 200.1371692 magnetization 1.3393020
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.017238 electrons x Angstroem
Tr[quadrupol] -14414.465525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.071814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52312E-01 rms(broyden)= 0.52309E-01
rms(prec ) = 0.56145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
22.4289 2.8657 2.8657 2.2467 2.2467 2.4354 1.4780 1.4780 1.3333 1.3333
1.0278 1.0278 0.7559 0.7559 0.6037 0.6037 0.6810 0.6200 0.6200 0.5274
0.5274 0.3694 0.3694 0.1216 0.3697 0.3137 0.3013 0.2950 0.2772 0.2501
0.2460 0.2393 0.1995 0.1986 0.1927 0.1730 0.1698 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58044797
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403033.49790360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03560605
PAW double counting = 61550.40951172 -59929.02995102
entropy T*S EENTRO = 0.00049971
eigenvalues EBANDS = -2508.06062805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02786875 eV
energy without entropy = -415.02836846 energy(sigma->0) = -415.02803532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12044
total energy-change (2. order) :-0.1066259E+00 (-0.9959707E-03)
number of electron 674.0000014 magnetization 1.3553816
augmentation part 200.1583485 magnetization 1.1918812
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.050624 electrons x Angstroem
Tr[quadrupol] -14413.261250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 2.845613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50250E-01 rms(broyden)= 0.50247E-01
rms(prec ) = 0.54983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
22.4660 3.5355 2.7397 2.7397 2.2546 2.2546 1.4456 1.4456 1.4373 1.4373
1.0206 1.0206 0.7584 0.7584 0.7187 0.7187 0.6036 0.6036 0.6124 0.6124
0.4743 0.4743 0.3693 0.3693 0.1216 0.3562 0.3154 0.2961 0.2961 0.2754
0.2501 0.2457 0.2392 0.1995 0.1986 0.1927 0.1730 0.1698 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49780842
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -403003.31786975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83405634
PAW double counting = 61552.89195794 -59931.50889417
entropy T*S EENTRO = 0.00062922
eigenvalues EBANDS = -2542.06673110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13449464 eV
energy without entropy = -415.13512386 energy(sigma->0) = -415.13470438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12099
total energy-change (2. order) :-0.6673029E-01 (-0.9378924E-03)
number of electron 674.0000014 magnetization 0.9346050
augmentation part 200.1773139 magnetization 0.7264790
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.114122 electrons x Angstroem
Tr[quadrupol] -14411.962533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction 5.393353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47444E-01 rms(broyden)= 0.47441E-01
rms(prec ) = 0.48926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
22.5375 5.7900 2.4721 2.4721 2.2661 2.2661 1.6300 1.4305 1.4305 1.3283
1.3283 1.0098 1.0098 0.7567 0.7567 0.7765 0.6036 0.6036 0.6102 0.6102
0.5318 0.5318 0.3695 0.3695 0.1216 0.3782 0.3148 0.3148 0.2943 0.2943
0.2676 0.2500 0.2458 0.2393 0.1995 0.1986 0.1927 0.1730 0.1697 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.04524324
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402973.27659024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67577965
PAW double counting = 61558.00032947 -59936.64734740
entropy T*S EENTRO = 0.00060482
eigenvalues EBANDS = -2574.53379293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20122493 eV
energy without entropy = -415.20182975 energy(sigma->0) = -415.20142653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12031
total energy-change (2. order) :-0.7331576E-01 (-0.8883000E-03)
number of electron 674.0000014 magnetization 0.5887285
augmentation part 200.1886179 magnetization 0.4253726
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.164648 electrons x Angstroem
Tr[quadrupol] -14410.663301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000793 eV
added-field ion interaction 4.833692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49209E-01 rms(broyden)= 0.49207E-01
rms(prec ) = 0.54693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4502
22.6596 6.9518 2.5208 2.5208 2.2679 2.2679 1.9573 1.4499 1.4499 1.2972
1.2972 1.0111 1.0111 0.7582 0.7582 0.7661 0.6036 0.6036 0.6314 0.6314
0.5498 0.5498 0.1216 0.3692 0.3692 0.4096 0.3714 0.3181 0.3088 0.2919
0.2832 0.2663 0.2500 0.2457 0.2391 0.1995 0.1986 0.1927 0.1730 0.1698
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.48516960
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402946.94003159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53121496
PAW double counting = 61567.95710363 -59946.68868346
entropy T*S EENTRO = -0.00034150
eigenvalues EBANDS = -2600.15352079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27454069 eV
energy without entropy = -415.27419919 energy(sigma->0) = -415.27442686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11013
total energy-change (2. order) :-0.6464159E-01 (-0.2896563E-03)
number of electron 674.0000014 magnetization 0.2563518
augmentation part 200.1910847 magnetization 0.1549452
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.180307 electrons x Angstroem
Tr[quadrupol] -14410.169331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000951 eV
added-field ion interaction 4.217496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36387E-01 rms(broyden)= 0.36386E-01
rms(prec ) = 0.40376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
22.8087 7.8998 2.5788 2.5788 2.2688 2.2688 2.1129 1.4774 1.4774 1.3105
1.3105 1.0260 1.0260 0.7582 0.7582 0.7954 0.7954 0.6036 0.6036 0.6079
0.5791 0.5791 0.5076 0.1216 0.3692 0.3692 0.3902 0.3371 0.3180 0.2950
0.2950 0.2784 0.2556 0.2498 0.2457 0.2392 0.1995 0.1986 0.1927 0.1730
0.1698 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.86881540
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402937.50910268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45043308
PAW double counting = 61570.57926086 -59949.33010850
entropy T*S EENTRO = -0.00037339
eigenvalues EBANDS = -2608.93265551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33918228 eV
energy without entropy = -415.33880889 energy(sigma->0) = -415.33905782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.5890747E-01 (-0.2052601E-03)
number of electron 674.0000014 magnetization 0.2525593
augmentation part 200.1872265 magnetization 0.2210199
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.180404 electrons x Angstroem
Tr[quadrupol] -14409.942669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000952 eV
added-field ion interaction 3.681507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25782E-01 rms(broyden)= 0.25781E-01
rms(prec ) = 0.28437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
22.7553 9.0435 2.5340 2.5340 2.2704 2.2704 2.3084 1.4856 1.4856 1.4643
1.4643 1.0259 1.0259 0.8814 0.8814 0.7580 0.7580 0.6036 0.6036 0.6250
0.5814 0.5814 0.4927 0.4927 0.3693 0.3693 0.1216 0.3772 0.3199 0.3127
0.2992 0.2943 0.2711 0.2511 0.2486 0.2456 0.2389 0.1995 0.1986 0.1927
0.1730 0.1698 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.33282584
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402934.27835967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39854150
PAW double counting = 61571.04216254 -59949.78572882
entropy T*S EENTRO = -0.00018758
eigenvalues EBANDS = -2611.64189202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39808975 eV
energy without entropy = -415.39790217 energy(sigma->0) = -415.39802722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) :-0.6113914E-01 (-0.1686139E-03)
number of electron 674.0000014 magnetization 0.1205403
augmentation part 200.1851286 magnetization 0.0878558
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.186943 electrons x Angstroem
Tr[quadrupol] -14409.639461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001022 eV
added-field ion interaction 3.814948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23462E-01 rms(broyden)= 0.23461E-01
rms(prec ) = 0.25659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
22.9973 9.9603 2.6078 2.6078 2.2678 2.2678 2.4438 1.6454 1.6454 1.4489
1.4489 1.0165 1.0165 0.9900 0.9900 0.7570 0.7570 0.6036 0.6036 0.6001
0.6001 0.6149 0.5502 0.5502 0.1216 0.3693 0.3693 0.3966 0.3667 0.3185
0.3089 0.2935 0.2935 0.2710 0.2501 0.2390 0.2452 0.2465 0.1995 0.1986
0.1927 0.1730 0.1698 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.46619600
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402929.70325955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34140517
PAW double counting = 61574.45134503 -59953.20910971
entropy T*S EENTRO = -0.00021269
eigenvalues EBANDS = -2616.34014161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45922889 eV
energy without entropy = -415.45901620 energy(sigma->0) = -415.45915799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10957
total energy-change (2. order) :-0.4271923E-01 (-0.8607576E-04)
number of electron 674.0000014 magnetization -0.1495882
augmentation part 200.1799890 magnetization -0.1604752
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.177149 electrons x Angstroem
Tr[quadrupol] -14409.593944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000918 eV
added-field ion interaction 4.143616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20084E-01 rms(broyden)= 0.20083E-01
rms(prec ) = 0.22610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
23.6012 8.3475 2.8282 2.0806 2.0806 2.1961 2.1961 1.5730 1.5730 1.1136
1.0000 1.0000 0.8589 0.8589 0.6679 0.6679 0.5786 0.5786 0.5967 0.5967
0.5351 0.4253 0.3815 0.3496 0.1646 0.1673 0.1727 0.1753 0.1933 0.2008
0.1985 0.3132 0.3040 0.2939 0.2680 0.2680 0.2598 0.2414 0.2489 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.79496905
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402930.10089922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31100948
PAW double counting = 61572.86130415 -59951.60487522
entropy T*S EENTRO = -0.00024165
eigenvalues EBANDS = -2616.29776317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50194812 eV
energy without entropy = -415.50170647 energy(sigma->0) = -415.50186757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11831
total energy-change (2. order) : 0.2205568E-01 (-0.1424959E-03)
number of electron 674.0000014 magnetization 0.0403514
augmentation part 200.1659654 magnetization 0.0854010
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.140316 electrons x Angstroem
Tr[quadrupol] -14410.015058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000576 eV
added-field ion interaction 3.700710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14843E-01 rms(broyden)= 0.14839E-01
rms(prec ) = 0.16701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
23.1291 9.3849 2.8520 2.0942 2.0942 2.2275 2.2275 1.5461 1.5461 1.5096
0.8822 0.8822 0.9549 0.9549 0.6745 0.6745 0.5894 0.5894 0.5956 0.5956
0.5124 0.5124 0.3914 0.3740 0.1635 0.1749 0.1725 0.1674 0.3276 0.1934
0.2006 0.1987 0.3091 0.2979 0.2979 0.2712 0.2712 0.2546 0.2413 0.2493
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.35240533
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402941.36219930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38312101
PAW double counting = 61563.96975025 -59942.62432685
entropy T*S EENTRO = 0.00011657
eigenvalues EBANDS = -2604.73330792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47989244 eV
energy without entropy = -415.48000902 energy(sigma->0) = -415.47993130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.2970343E-01 (-0.4862417E-04)
number of electron 674.0000014 magnetization 0.1190240
augmentation part 200.1627997 magnetization 0.1213851
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.139034 electrons x Angstroem
Tr[quadrupol] -14409.968143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000566 eV
added-field ion interaction 4.081732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72762E-02 rms(broyden)= 0.72755E-02
rms(prec ) = 0.92236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
22.8187 10.4858 2.8493 2.1205 2.1205 2.3129 2.3129 1.6668 1.5574 1.5574
0.9013 0.9013 0.9930 0.9930 0.7804 0.7804 0.6272 0.6272 0.5873 0.5873
0.5542 0.5542 0.3979 0.3853 0.3609 0.1626 0.1674 0.1723 0.1739 0.1932
0.2004 0.1987 0.3100 0.3100 0.2953 0.2769 0.2769 0.2627 0.2581 0.2408
0.2496 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.73343718
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402941.18837897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36184750
PAW double counting = 61564.50078071 -59943.14132238
entropy T*S EENTRO = 0.00009958
eigenvalues EBANDS = -2605.31060797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50959588 eV
energy without entropy = -415.50969545 energy(sigma->0) = -415.50962907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11037
total energy-change (2. order) :-0.3358760E-01 (-0.4167326E-04)
number of electron 674.0000014 magnetization 0.0350240
augmentation part 200.1588250 magnetization 0.0187853
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.128986 electrons x Angstroem
Tr[quadrupol] -14409.996857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000487 eV
added-field ion interaction 3.786748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77336E-02 rms(broyden)= 0.77330E-02
rms(prec ) = 0.92342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
23.0295 10.9069 2.8409 2.0932 2.0932 2.3816 2.3816 1.6207 1.6207 1.4531
1.3892 0.8892 0.8892 0.8806 0.8806 0.7875 0.6405 0.6405 0.5762 0.5762
0.5688 0.5688 0.4112 0.4112 0.3795 0.3527 0.1559 0.1733 0.1712 0.1675
0.1933 0.1991 0.1991 0.3129 0.2977 0.2977 0.2801 0.2801 0.2625 0.2407
0.2507 0.2482 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.43853242
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402942.70972480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33708760
PAW double counting = 61564.51525886 -59943.14750998
entropy T*S EENTRO = 0.00009705
eigenvalues EBANDS = -2603.51147309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54318347 eV
energy without entropy = -415.54328052 energy(sigma->0) = -415.54321582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9716
total energy-change (2. order) :-0.1326174E-01 (-0.1161324E-04)
number of electron 674.0000014 magnetization -0.0421468
augmentation part 200.1591859 magnetization -0.0430979
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.121353 electrons x Angstroem
Tr[quadrupol] -14410.048880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000431 eV
added-field ion interaction 3.562644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44448E-02 rms(broyden)= 0.44443E-02
rms(prec ) = 0.58123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
23.2800 11.3938 2.0758 2.0758 2.7137 2.3851 2.3851 1.7294 1.7294 1.6138
1.6138 0.8801 0.8801 0.9140 0.9140 0.7765 0.7765 0.6121 0.6121 0.5850
0.5850 0.5598 0.5598 0.4314 0.3853 0.3717 0.1559 0.1733 0.1712 0.1675
0.3300 0.1933 0.1992 0.1992 0.3102 0.3028 0.2945 0.2787 0.2787 0.2408
0.2456 0.2456 0.2513 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.21448398
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402943.75499813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32463427
PAW double counting = 61563.43527569 -59942.06882627
entropy T*S EENTRO = 0.00013531
eigenvalues EBANDS = -2602.24169854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55644521 eV
energy without entropy = -415.55658052 energy(sigma->0) = -415.55649031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9317
total energy-change (2. order) :-0.4785060E-02 (-0.8542913E-05)
number of electron 674.0000014 magnetization -0.0033144
augmentation part 200.1611525 magnetization 0.0097464
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.115172 electrons x Angstroem
Tr[quadrupol] -14410.093327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000388 eV
added-field ion interaction 3.381189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44303E-02 rms(broyden)= 0.44300E-02
rms(prec ) = 0.49753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
14.9096 7.3297 2.1045 2.1045 2.6819 2.4453 1.8394 1.8394 1.3203 1.3203
0.8198 0.8198 0.8273 0.8273 0.7905 0.6773 0.6773 0.6014 0.6014 0.4998
0.4619 0.1328 0.3835 0.1674 0.1709 0.1731 0.3563 0.1939 0.1988 0.3440
0.2284 0.3147 0.3060 0.3015 0.2937 0.2741 0.2430 0.2493 0.2466 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.03307195
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402944.52129632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31893459
PAW double counting = 61562.21902556 -59940.85683306
entropy T*S EENTRO = 0.00018235
eigenvalues EBANDS = -2601.28886380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56123027 eV
energy without entropy = -415.56141262 energy(sigma->0) = -415.56129105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8516
total energy-change (2. order) :-0.5274865E-03 (-0.4645663E-05)
number of electron 674.0000014 magnetization 0.0228818
augmentation part 200.1618994 magnetization 0.0272529
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.113835 electrons x Angstroem
Tr[quadrupol] -14410.308414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction 7.417636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26629E-02 rms(broyden)= 0.26625E-02
rms(prec ) = 0.30678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
15.1573 8.2808 2.6565 2.6565 2.0668 2.0668 1.8788 1.8788 1.4408 1.4408
0.8224 0.8224 0.8241 0.8241 0.8054 0.6767 0.6767 0.6364 0.6364 0.4920
0.4920 0.1330 0.3989 0.3753 0.3652 0.1674 0.1709 0.1732 0.1941 0.1987
0.3130 0.3130 0.3151 0.3015 0.2923 0.2738 0.2281 0.2493 0.2468 0.2468
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.06952765
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402945.13366173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32146919
PAW double counting = 61561.69195144 -59940.32747688
entropy T*S EENTRO = 0.00019935
eigenvalues EBANDS = -2604.71831523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56175776 eV
energy without entropy = -415.56195711 energy(sigma->0) = -415.56182421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7514
total energy-change (2. order) :-0.1406173E-02 (-0.2468158E-05)
number of electron 674.0000014 magnetization 0.0210513
augmentation part 200.1609327 magnetization 0.0185531
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.109063 electrons x Angstroem
Tr[quadrupol] -14410.412387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction 8.733710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31977E-02 rms(broyden)= 0.31974E-02
rms(prec ) = 0.43149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
15.7643 8.2788 3.0130 2.5882 2.0666 2.0666 1.8768 1.8768 1.5146 1.5146
0.8258 0.8258 0.9168 0.8539 0.8539 0.6804 0.6804 0.7036 0.6126 0.5303
0.5303 0.1292 0.4124 0.4124 0.3712 0.3582 0.1673 0.1707 0.1730 0.1940
0.1988 0.2259 0.3168 0.3024 0.3024 0.2989 0.2884 0.2739 0.2499 0.2430
0.2467 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.38563304
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402945.99821212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32355211
PAW double counting = 61561.79249626 -59940.42659433
entropy T*S EENTRO = 0.00018572
eigenvalues EBANDS = -2605.17477306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56316393 eV
energy without entropy = -415.56334965 energy(sigma->0) = -415.56322583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6999
total energy-change (2. order) :-0.7817674E-03 (-0.1533498E-05)
number of electron 674.0000014 magnetization 0.0117379
augmentation part 200.1608708 magnetization 0.0071635
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.105366 electrons x Angstroem
Tr[quadrupol] -14410.479646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction 9.066326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20595E-02 rms(broyden)= 0.20591E-02
rms(prec ) = 0.27499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
15.7644 8.8260 3.6084 2.0639 2.0639 2.5399 1.8963 1.8963 1.6315 1.6315
1.0881 0.8536 0.8536 0.8343 0.8343 0.8366 0.6794 0.6794 0.6230 0.5896
0.5896 0.5035 0.1203 0.4105 0.3775 0.3561 0.3561 0.1673 0.1729 0.1704
0.1938 0.1986 0.2193 0.3143 0.3041 0.2930 0.2881 0.2864 0.2742 0.2504
0.2416 0.2474 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.71827185
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402946.91392785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32552782
PAW double counting = 61561.50087294 -59940.13351094
entropy T*S EENTRO = 0.00018562
eigenvalues EBANDS = -2604.59591360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56394570 eV
energy without entropy = -415.56413131 energy(sigma->0) = -415.56400757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6862
total energy-change (2. order) :-0.6965439E-03 (-0.1227077E-05)
number of electron 674.0000014 magnetization 0.0162601
augmentation part 200.1609344 magnetization 0.0123356
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.101745 electrons x Angstroem
Tr[quadrupol] -14410.533969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction 9.058386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12717E-02 rms(broyden)= 0.12710E-02
rms(prec ) = 0.13990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
16.2078 9.8832 3.6604 2.0147 2.0147 2.5310 1.8975 1.8975 1.6993 1.6993
1.2028 0.8818 0.8818 0.8313 0.7807 0.7807 0.6572 0.6572 0.6620 0.6620
0.6056 0.5119 0.5119 0.0945 0.4112 0.3774 0.3648 0.1673 0.1728 0.1703
0.1935 0.1985 0.3288 0.2185 0.3149 0.3039 0.2953 0.2858 0.2781 0.2720
0.2503 0.2417 0.2460 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.71035377
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402947.91723219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32757523
PAW double counting = 61561.23331966 -59939.86670483
entropy T*S EENTRO = 0.00019335
eigenvalues EBANDS = -2603.58669570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56464224 eV
energy without entropy = -415.56483560 energy(sigma->0) = -415.56470669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5725
total energy-change (2. order) :-0.1520433E-03 (-0.3409109E-06)
number of electron 674.0000014 magnetization 0.0140594
augmentation part 200.1608243 magnetization 0.0096523
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.100616 electrons x Angstroem
Tr[quadrupol] -14410.545777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction 8.957805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10230E-02 rms(broyden)= 0.10224E-02
rms(prec ) = 0.11511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
13.3291 8.8081 3.6069 1.8605 1.8605 2.2685 2.0407 2.0407 1.2475 1.2475
0.9367 0.9367 0.8503 0.8503 0.7389 0.7389 0.6619 0.6028 0.5096 0.5096
0.0995 0.4242 0.3933 0.3844 0.3630 0.3421 0.1673 0.1702 0.1729 0.1937
0.2062 0.3118 0.3021 0.2924 0.2721 0.2655 0.2409 0.2481 0.2481 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.60978014
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402948.26702800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32850788
PAW double counting = 61561.31352326 -59939.94826066
entropy T*S EENTRO = 0.00019155
eigenvalues EBANDS = -2603.13605691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56479428 eV
energy without entropy = -415.56498583 energy(sigma->0) = -415.56485813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5589
total energy-change (2. order) :-0.4337382E-04 (-0.2167217E-06)
number of electron 674.0000014 magnetization 0.0037401
augmentation part 200.1609285 magnetization 0.0005379
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.099835 electrons x Angstroem
Tr[quadrupol] -14410.543194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction 8.590462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83909E-03 rms(broyden)= 0.83828E-03
rms(prec ) = 0.95016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
13.4703 9.2971 3.6160 1.8927 1.8927 2.1182 2.1161 2.1161 1.3921 1.3921
1.0865 0.7527 0.7527 0.8812 0.8156 0.8156 0.7489 0.6231 0.5416 0.5416
0.4951 0.0996 0.4221 0.3878 0.3729 0.3365 0.1674 0.1702 0.1729 0.1936
0.2063 0.3115 0.3016 0.2949 0.2793 0.2721 0.2549 0.2394 0.2454 0.2454
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.24244122
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402948.56876441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32886242
PAW double counting = 61561.39592716 -59940.03265287
entropy T*S EENTRO = 0.00019876
eigenvalues EBANDS = -2602.46539841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56483766 eV
energy without entropy = -415.56503642 energy(sigma->0) = -415.56490391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5619
total energy-change (2. order) :-0.2265441E-03 (-0.2645440E-06)
number of electron 674.0000014 magnetization 0.0013375
augmentation part 200.1610717 magnetization 0.0004764
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.098989 electrons x Angstroem
Tr[quadrupol] -14410.537621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction 8.222329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49443E-03 rms(broyden)= 0.49307E-03
rms(prec ) = 0.63951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2851
13.7520 9.3885 3.5864 1.9193 1.9193 2.3290 2.3290 1.8256 1.8256 1.1210
1.1210 0.8850 0.8850 0.8657 0.8657 0.7313 0.7313 0.6667 0.5615 0.5233
0.5233 0.0966 0.4402 0.4250 0.3886 0.3645 0.3433 0.1673 0.1699 0.1729
0.1937 0.2061 0.2102 0.3129 0.3028 0.2936 0.2733 0.2733 0.2408 0.2455
0.2473 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.87431368
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402948.79242644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32881880
PAW double counting = 61561.35731326 -59939.99497964
entropy T*S EENTRO = 0.00019831
eigenvalues EBANDS = -2601.87285064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56506420 eV
energy without entropy = -415.56526251 energy(sigma->0) = -415.56513031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3908
total energy-change (2. order) :-0.1049119E-03 (-0.1406672E-06)
number of electron 674.0000014 magnetization 0.0033085
augmentation part 200.1610143 magnetization 0.0029636
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.098519 electrons x Angstroem
Tr[quadrupol] -14410.529144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction 7.889324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32719E-03 rms(broyden)= 0.32516E-03
rms(prec ) = 0.43925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
13.7389 9.4802 3.6019 2.4345 2.4345 1.9108 1.9108 1.8300 1.8300 1.2900
1.2900 0.9284 0.8788 0.8788 0.7010 0.7010 0.7996 0.7519 0.5978 0.5978
0.5390 0.4811 0.0996 0.4257 0.3917 0.3787 0.3633 0.3442 0.1673 0.1699
0.1729 0.1937 0.2059 0.2088 0.3125 0.3029 0.2933 0.2727 0.2727 0.2407
0.2455 0.2473 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.54131091
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402948.97200160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32909678
PAW double counting = 61561.35908643 -59939.99668135
entropy T*S EENTRO = 0.00019889
eigenvalues EBANDS = -2601.36072764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56516911 eV
energy without entropy = -415.56536800 energy(sigma->0) = -415.56523541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4516
total energy-change (2. order) :-0.6920467E-04 (-0.1607326E-06)
number of electron 674.0000014 magnetization 0.0015391
augmentation part 200.1609530 magnetization 0.0007959
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.099685 electrons x Angstroem
Tr[quadrupol] -14410.280042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction 2.926538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11916E-02 rms(broyden)= 0.11910E-02
rms(prec ) = 0.17299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
13.7668 9.5342 3.6203 1.9449 1.9449 2.4467 2.4467 1.9475 1.6543 1.4456
1.4456 0.9550 0.8424 0.8424 0.8281 0.8281 0.6631 0.6631 0.6707 0.0435
0.5614 0.5333 0.4915 0.4915 0.4067 0.3923 0.3648 0.3504 0.3455 0.1674
0.1696 0.1729 0.1934 0.2041 0.2053 0.3124 0.3031 0.2933 0.2730 0.2698
0.2500 0.2470 0.2403 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57851851
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402949.13872832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32946418
PAW double counting = 61561.37579416 -59940.01326273
entropy T*S EENTRO = 0.00020569
eigenvalues EBANDS = -2596.23177826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56523832 eV
energy without entropy = -415.56544401 energy(sigma->0) = -415.56530688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2884
total energy-change (2. order) :-0.1674129E-04 (-0.3206865E-07)
number of electron 674.0000014 magnetization -0.0019793
augmentation part 200.1609272 magnetization -0.0022308
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.100010 electrons x Angstroem
Tr[quadrupol] -14410.161878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction 0.548948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10909E-02 rms(broyden)= 0.10903E-02
rms(prec ) = 0.16152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
11.6873 3.4870 2.3161 2.3161 2.7484 2.3110 1.8966 1.8966 1.3064 1.3064
1.0928 0.9663 0.9663 0.6665 0.6665 0.8291 0.6741 0.0495 0.6312 0.5596
0.5596 0.4886 0.4266 0.3882 0.3736 0.3627 0.3534 0.1672 0.1697 0.1882
0.1937 0.2086 0.3119 0.3053 0.2940 0.2773 0.2699 0.2404 0.2499 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20092591
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402949.19922279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32955614
PAW double counting = 61561.37243428 -59940.01003317
entropy T*S EENTRO = 0.00020560
eigenvalues EBANDS = -2593.79366950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56525506 eV
energy without entropy = -415.56546066 energy(sigma->0) = -415.56532359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2953
total energy-change (2. order) :-0.2956469E-04 (-0.3204733E-07)
number of electron 674.0000014 magnetization -0.0008221
augmentation part 200.1609511 magnetization -0.0002916
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.099631 electrons x Angstroem
Tr[quadrupol] -14410.103118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction -0.642175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21218E-03 rms(broyden)= 0.20889E-03
rms(prec ) = 0.26269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
11.6947 3.6806 3.1510 2.3190 2.3190 2.4482 1.9016 1.9016 1.4866 1.4866
0.9477 0.9477 0.9199 0.9199 0.7093 0.7093 0.0326 0.6722 0.6312 0.5805
0.5805 0.5306 0.4789 0.1672 0.1697 0.1886 0.1931 0.2008 0.4009 0.3712
0.3712 0.3577 0.2403 0.2451 0.2501 0.2696 0.2765 0.3119 0.3054 0.2973
0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00980514
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402949.20789587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32937302
PAW double counting = 61561.32499477 -59939.96258878
entropy T*S EENTRO = 0.00020144
eigenvalues EBANDS = -2592.59372281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56528462 eV
energy without entropy = -415.56548607 energy(sigma->0) = -415.56535177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) :-0.4222250E-04 (-0.9602942E-07)
number of electron 674.0000014 magnetization -0.0010237
augmentation part 200.1608927 magnetization -0.0007326
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.098787 electrons x Angstroem
Tr[quadrupol] -14410.095221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction -0.931474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67312E-03 rms(broyden)= 0.67208E-03
rms(prec ) = 0.98415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
11.6999 3.8809 3.1827 2.3343 2.3343 2.4520 1.9129 1.9129 1.5007 1.5007
0.9546 0.9546 0.9256 0.9256 0.7147 0.7147 0.0183 0.6720 0.6720 0.6219
0.6219 0.5308 0.4668 0.1672 0.1697 0.1882 0.1933 0.2014 0.3961 0.3675
0.3675 0.3678 0.3306 0.2404 0.2452 0.2501 0.2689 0.2754 0.3106 0.2912
0.3011 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72051162
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402949.35288478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32963232
PAW double counting = 61561.31177578 -59939.94942659
entropy T*S EENTRO = 0.00019651
eigenvalues EBANDS = -2592.15968015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56532685 eV
energy without entropy = -415.56552335 energy(sigma->0) = -415.56539235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) :-0.1182204E-04 (-0.2124914E-07)
number of electron 674.0000014 magnetization -0.0003938
augmentation part 200.1608977 magnetization -0.0001070
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.098527 electrons x Angstroem
Tr[quadrupol] -14410.098393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction -0.929021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61470E-03 rms(broyden)= 0.61363E-03
rms(prec ) = 0.90552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1137
11.6994 4.1838 3.1955 2.3486 2.3486 2.4712 1.9070 1.9070 1.4877 1.4877
1.0075 1.0075 0.9634 0.9634 0.7008 0.7008 0.7888 0.0202 0.6835 0.6247
0.6115 0.5207 0.5207 0.5176 0.4075 0.1673 0.1697 0.1877 0.1931 0.1982
0.3751 0.3601 0.3537 0.2406 0.2448 0.2501 0.2691 0.2755 0.3217 0.3122
0.2949 0.2949 0.3048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72296545
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402949.41128617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32971745
PAW double counting = 61561.29472706 -59939.93240946
entropy T*S EENTRO = 0.00019664
eigenvalues EBANDS = -2592.10379810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56533867 eV
energy without entropy = -415.56553531 energy(sigma->0) = -415.56540422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2407
total energy-change (2. order) :-0.5667433E-05 (-0.8497162E-08)
number of electron 674.0000014 magnetization -0.0003938
augmentation part 200.1608977 magnetization -0.0001070
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.098391 electrons x Angstroem
Tr[quadrupol] -14410.100905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction -0.927742 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72424598
Ewald energy TEWEN = 353095.58391515
-Hartree energ DENC = -402949.45394735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32978803
PAW double counting = 61561.28451767 -59939.92218626
entropy T*S EENTRO = 0.00019789
eigenvalues EBANDS = -2592.06250877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56534434 eV
energy without entropy = -415.56554223 energy(sigma->0) = -415.56541030
--------------------------------------------------------------------------------------------------------
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 -73.9497 2 -73.9465 3 -73.9527 4 -73.9419 5 -73.9463
6 -73.9339 7 -73.9470 8 -73.9416 9 -73.9447 10 -73.9440
11 -73.9507 12 -73.9479 13 -73.9423 14 -73.9441 15 -73.9458
16 -73.9389 17 -74.4762 18 -74.4656 19 -74.4737 20 -74.4620
21 -74.4669 22 -74.4646 23 -74.4573 24 -74.4671 25 -74.4703
26 -74.4688 27 -74.4624 28 -74.4649 29 -74.4769 30 -74.4794
31 -74.4580 32 -74.4797 33 -74.4795 34 -74.4549 35 -74.5004
36 -74.4768 37 -74.4572 38 -74.4682 39 -74.4667 40 -74.4745
41 -74.4573 42 -74.4632 43 -74.4579 44 -74.4590 45 -74.4451
46 -74.4695 47 -74.4835 48 -74.4561 49 -74.0157 50 -73.9289
51 -74.0138 52 -73.9230 53 -73.9459 54 -73.9525 55 -73.9444
56 -73.9671 57 -73.9372 58 -73.9408 59 -73.9553 60 -73.9451
61 -73.9706 62 -73.9491 63 -73.9701 64 -73.9683 65 -40.9646
66 -39.5929 67 -40.2469 68 -40.6239 69 -77.6928 70 -76.6348
71 -75.8174 72 -76.4715 73 -94.4498
E-fermi : -0.2936 XC(G=0): -5.1596 alpha+bet : -5.3852
Fermi energy: -0.2936277332
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.8504 1.00000
2 -21.5238 1.00000
3 -21.3027 1.00000
4 -20.0970 1.00000
5 -10.4989 1.00000
6 -9.9064 1.00000
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11 -8.0698 1.00000
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240 -2.3071 1.00000
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256 -1.8592 1.00000
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260 -1.8387 1.00000
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263 -1.8136 1.00000
264 -1.8121 1.00000
265 -1.8091 1.00000
266 -1.8075 1.00000
267 -1.7898 1.00000
268 -1.6501 1.00000
269 -1.6346 1.00000
270 -1.6313 1.00000
271 -1.6270 1.00000
272 -1.6220 1.00000
273 -1.6157 1.00000
274 -1.6141 1.00000
275 -1.5798 1.00000
276 -1.5726 1.00000
277 -1.5659 1.00000
278 -1.5641 1.00000
279 -1.5339 1.00000
280 -1.5215 1.00000
281 -1.5164 1.00000
282 -1.5145 1.00000
283 -1.5100 1.00000
284 -1.4944 1.00000
285 -1.4836 1.00000
286 -1.4775 1.00000
287 -1.3684 1.00000
288 -1.3581 1.00000
289 -1.3546 1.00000
290 -1.3497 1.00000
291 -1.3456 1.00000
292 -1.3436 1.00000
293 -1.3283 1.00000
294 -1.2493 1.00000
295 -1.2428 1.00000
296 -1.2385 1.00000
297 -1.2251 1.00000
298 -1.0671 1.00000
299 -1.0549 1.00000
300 -1.0084 1.00000
301 -0.8454 1.00000
302 -0.8366 1.00000
303 -0.8357 1.00000
304 -0.8302 1.00000
305 -0.8285 1.00000
306 -0.8257 1.00000
307 -0.7697 1.00000
308 -0.7664 1.00000
309 -0.6900 1.00000
310 -0.6481 1.00000
311 -0.6286 1.00000
312 -0.6247 1.00000
313 -0.6211 1.00000
314 -0.5908 1.00000
315 -0.5782 1.00000
316 -0.5102 1.00000
317 -0.5038 1.00000
318 -0.4601 1.00001
319 -0.4269 1.00053
320 -0.4245 1.00068
321 -0.4209 1.00095
322 -0.3192 0.87597
323 -0.3092 0.74953
324 -0.2674 0.11647
325 -0.2591 0.04379
326 -0.2576 0.03301
327 -0.2555 0.02036
328 -0.2507 -0.00350
329 -0.2501 -0.00602
330 -0.2484 -0.01228
331 -0.2467 -0.01759
332 -0.2434 -0.02554
333 -0.2412 -0.02947
334 -0.2364 -0.03437
335 -0.2309 -0.03532
336 -0.2005 -0.01214
337 -0.1995 -0.01148
338 -0.1961 -0.00934
339 -0.0654 -0.00000
340 -0.0265 -0.00000
341 -0.0207 -0.00000
342 -0.0182 -0.00000
343 -0.0147 -0.00000
344 -0.0132 -0.00000
345 -0.0128 -0.00000
346 -0.0011 -0.00000
347 0.0026 -0.00000
348 0.0044 -0.00000
349 0.0090 -0.00000
350 0.0103 -0.00000
351 0.0138 -0.00000
352 0.0408 -0.00000
353 0.1032 -0.00000
354 0.2885 -0.00000
355 0.2905 -0.00000
356 0.2936 -0.00000
357 0.3182 -0.00000
358 0.3184 -0.00000
359 0.3196 -0.00000
360 0.3928 -0.00000
361 0.6383 -0.00000
362 0.6516 -0.00000
363 0.6897 -0.00000
364 1.5316 0.00000
365 1.7680 0.00000
366 1.7701 0.00000
367 1.7716 0.00000
368 1.7727 0.00000
369 1.7735 0.00000
370 1.7746 0.00000
371 1.9884 0.00000
372 2.0731 0.00000
373 2.0803 0.00000
374 2.0939 0.00000
375 2.0953 0.00000
376 2.1133 0.00000
377 2.1174 0.00000
378 2.1223 0.00000
379 2.2357 0.00000
380 2.3003 0.00000
381 2.3030 0.00000
382 2.3090 0.00000
383 2.3153 0.00000
384 2.3245 0.00000
385 2.3739 0.00000
386 2.4381 0.00000
387 2.4508 0.00000
388 2.4586 0.00000
389 2.7805 0.00000
390 2.7817 0.00000
391 2.7982 0.00000
392 3.3084 0.00000
393 3.4039 0.00000
394 3.4169 0.00000
395 3.4323 0.00000
396 3.4401 0.00000
397 3.5001 0.00000
398 3.7411 0.00000
399 3.9685 0.00000
400 4.2955 0.00000
401 4.3601 0.00000
402 4.4140 0.00000
403 4.4246 0.00000
404 4.5471 0.00000
405 4.7993 0.00000
406 5.0787 0.00000
407 5.1858 0.00000
408 5.2524 0.00000
409 5.2797 0.00000
410 5.2994 0.00000
411 5.3475 0.00000
412 5.3703 0.00000
413 5.4922 0.00000
414 5.6328 0.00000
415 5.7431 0.00000
416 5.7611 0.00000
417 5.7833 0.00000
418 5.8055 0.00000
419 5.8820 0.00000
420 5.8955 0.00000
421 5.9645 0.00000
422 6.0540 0.00000
423 6.1807 0.00000
424 6.2364 0.00000
425 6.2873 0.00000
426 6.3218 0.00000
427 6.3735 0.00000
428 6.3800 0.00000
429 6.4138 0.00000
430 6.6888 0.00000
431 6.7122 0.00000
432 6.7665 0.00000
433 6.8195 0.00000
434 6.8429 0.00000
435 6.8813 0.00000
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437 6.9540 0.00000
438 7.0628 0.00000
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440 7.1119 0.00000
441 7.1508 0.00000
442 7.2021 0.00000
443 7.2684 0.00000
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445 7.3655 0.00000
446 7.3897 0.00000
447 7.4311 0.00000
448 7.4787 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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3 -21.3025 1.00000
4 -20.0969 1.00000
5 -10.4988 1.00000
6 -9.6697 1.00000
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11 -8.3695 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.74315
E6 (eV) : -19.9566
E8 (eV) : -17.7866
% E8 : 47.13
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 388768.63077387852.30064************ -472.19030 51.07051 165.21185
Hartree398900.14632398174.53665************ -268.75064 24.07450 160.40851
E(xc) -2990.21040 -2990.90930 -3009.76957 -0.75927 0.07327 -0.05683
Local ************************805460.30731 709.05270 -63.64793 -323.94536
n-local 307.44382 308.56270 243.92875 -0.51131 0.02430 -0.76242
augment 3335.33308 3336.27952 3451.27426 1.40210 -1.13332 -0.07714
Kinetic 9847.93617 9851.16095 10181.93354 30.70229 -10.06668 0.68673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70097 -39.61058 -26.70861 0.03684 -0.00495 -0.03456
-------------------------------------------------------------------------------------
Total -68.85650 -66.56462 4.14460 -1.01759 0.38970 1.43078
in kB -35.67159 -34.48427 2.14714 -0.52717 0.20189 0.74123
external pressure = -22.67 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.819E+00 0.152E+02 -.772E+03 -.773E+00 -.152E+02 0.771E+03 -.483E-01 -.149E-01 0.504E+00 0.187E-02 0.459E-03 -.269E-01
-.215E+01 -.432E+01 -.779E+03 0.214E+01 0.433E+01 0.779E+03 0.116E-01 0.998E-03 0.475E+00 -.792E-03 -.129E-02 -.271E-01
0.457E+01 0.848E+01 -.776E+03 -.457E+01 -.851E+01 0.775E+03 0.222E-02 0.253E-01 0.467E+00 -.101E-02 -.873E-03 -.273E-01
0.755E+01 -.790E+01 -.771E+03 -.752E+01 0.794E+01 0.771E+03 -.257E-01 -.831E-02 0.479E+00 0.309E-03 0.116E-02 -.263E-01
-.155E+02 -.883E+01 -.761E+03 0.154E+02 0.883E+01 0.761E+03 0.543E-01 0.906E-02 0.461E+00 0.218E-05 -.141E-02 -.282E-01
-.131E+02 0.151E+02 -.744E+03 0.131E+02 -.151E+02 0.743E+03 -.714E-02 -.784E-02 0.517E+00 0.253E-02 0.163E-03 -.280E-01
-.647E+01 -.121E+02 -.737E+03 0.651E+01 0.121E+02 0.737E+03 0.933E-02 0.131E-01 0.253E+00 0.242E-02 0.160E-03 -.277E-01
-.938E+01 0.629E+01 -.770E+03 0.936E+01 -.633E+01 0.769E+03 0.291E-01 0.319E-01 0.528E+00 -.154E-02 -.284E-03 -.280E-01
-.756E+01 -.147E+02 -.769E+03 0.756E+01 0.147E+02 0.769E+03 -.183E-03 0.389E-01 0.494E+00 -.161E-03 -.691E-03 -.273E-01
-.152E+01 -.197E+01 -.777E+03 0.148E+01 0.197E+01 0.777E+03 0.502E-01 0.195E-02 0.489E+00 -.173E-02 0.407E-03 -.272E-01
0.214E+01 -.208E+02 -.763E+03 -.215E+01 0.208E+02 0.763E+03 0.235E-01 0.541E-01 0.423E+00 0.647E-03 0.176E-02 -.266E-01
-.413E+01 0.499E+01 -.778E+03 0.412E+01 -.497E+01 0.778E+03 0.151E-01 -.249E-01 0.451E+00 0.887E-03 0.166E-02 -.268E-01
0.110E+01 0.524E+02 -.240E+04 -.980E+00 -.529E+02 0.240E+04 -.254E+00 0.591E+00 0.201E+01 0.201E-02 -.166E-03 -.897E-02
0.263E+02 0.730E+02 -.259E+04 -.263E+02 -.732E+02 0.258E+04 -.626E-01 0.223E+00 0.102E+01 0.803E-03 -.733E-03 -.803E-02
0.823E+02 0.625E+02 -.249E+04 -.829E+02 -.634E+02 0.249E+04 0.577E+00 0.932E+00 0.277E+01 -.552E-03 -.118E-03 -.758E-02
-.225E+02 0.759E+02 -.259E+04 0.225E+02 -.759E+02 0.259E+04 -.193E-01 -.731E-01 0.613E+00 0.174E-02 -.196E-04 -.899E-02
0.223E+02 -.929E+02 -.248E+04 -.219E+02 0.939E+02 0.248E+04 -.400E+00 -.891E+00 0.144E+01 0.754E-03 0.137E-02 -.872E-02
0.102E+02 -.267E+02 -.262E+04 -.103E+02 0.268E+02 0.262E+04 0.551E-01 -.385E-01 0.925E+00 0.346E-03 0.160E-02 -.878E-02
0.536E+02 -.380E+02 -.258E+04 -.539E+02 0.383E+02 0.257E+04 0.291E+00 -.225E+00 0.104E+01 -.804E-03 0.759E-03 -.836E-02
0.719E+01 0.774E+01 -.263E+04 -.721E+01 -.774E+01 0.263E+04 0.173E-01 0.277E-01 0.993E+00 0.630E-03 0.142E-03 -.813E-02
0.183E+02 0.247E+02 -.263E+04 -.184E+02 -.249E+02 0.263E+04 0.987E-01 0.225E+00 0.109E+01 -.171E-02 -.710E-03 -.833E-02
0.937E+01 0.145E+02 -.261E+04 -.957E+01 -.145E+02 0.261E+04 0.206E+00 0.198E-01 0.112E+01 -.196E-02 -.592E-03 -.890E-02
-.235E+02 0.201E+02 -.262E+04 0.234E+02 -.201E+02 0.262E+04 0.632E-02 0.750E-02 0.100E+01 -.849E-03 0.113E-03 -.953E-02
-.846E+02 0.197E+02 -.254E+04 0.848E+02 -.198E+02 0.254E+04 -.487E-01 0.607E-01 0.717E+00 0.510E-03 -.657E-03 -.982E-02
-.107E+02 -.177E+02 -.263E+04 0.107E+02 0.176E+02 0.263E+04 -.768E-02 0.518E-01 0.991E+00 -.517E-03 -.800E-03 -.830E-02
-.548E+02 -.881E+02 -.253E+04 0.548E+02 0.879E+02 0.253E+04 -.370E-01 0.129E+00 -.213E+00 0.783E-03 -.472E-04 -.924E-02
-.682E+01 -.523E+02 -.262E+04 0.690E+01 0.523E+02 0.262E+04 -.532E-01 0.286E-01 0.965E+00 -.457E-03 0.613E-03 -.886E-02
-.287E+02 -.294E+02 -.261E+04 0.286E+02 0.293E+02 0.261E+04 0.542E-01 0.210E-01 0.100E+01 -.718E-03 -.735E-03 -.890E-02
-.484E+02 0.861E+02 -.277E+03 0.529E+02 -.922E+02 0.276E+03 -.405E+01 0.680E+01 0.771E+00 0.106E-03 -.114E-03 0.691E-03
-.410E+02 -.675E+02 -.280E+03 0.418E+02 0.682E+02 0.280E+03 -.184E+01 -.362E+01 0.128E+01 0.924E-04 0.752E-04 0.648E-03
-.386E+02 0.268E+02 -.315E+03 0.476E+02 -.297E+02 0.317E+03 -.807E+01 0.266E+01 -.211E+01 0.637E-04 -.309E-04 0.835E-03
0.264E+02 -.955E+02 -.323E+03 -.273E+02 0.106E+03 0.325E+03 0.652E+00 -.881E+01 -.179E+01 -.707E-04 0.183E-03 0.871E-03
-.136E+02 0.368E+01 -.168E+04 -.154E+02 0.584E+01 0.169E+04 0.295E+02 -.763E+01 -.958E+01 0.305E-03 -.866E-04 0.461E-02
0.178E+03 0.208E+02 -.184E+04 -.212E+03 -.485E+02 0.183E+04 0.323E+02 0.265E+02 0.111E+02 -.289E-03 0.144E-03 0.536E-02
-.302E+03 0.772E+02 -.158E+04 0.338E+03 -.865E+02 0.158E+04 -.381E+02 0.114E+02 0.585E+01 0.727E-03 -.205E-03 0.544E-02
0.183E+03 -.212E+03 -.161E+04 -.218E+03 0.244E+03 0.161E+04 0.360E+02 -.303E+02 -.367E+01 -.324E-03 0.508E-03 0.574E-02
0.649E+00 0.144E+03 -.166E+04 -.836E+01 -.158E+03 0.166E+04 0.959E+01 0.102E+02 -.715E+01 0.115E-03 -.108E-03 0.555E-02
-----------------------------------------------------------------------------------------------
-.564E+02 -.800E+01 0.571E+01 -.227E-12 -.739E-12 0.348E-10 0.564E+02 0.800E+01 -.461E+01 0.740E-03 0.355E-03 -.111E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02313 6.37428 0.02122 -0.005831 0.005109 -0.016935
9.63744 8.77345 0.01925 -0.000516 -0.001895 -0.029423
8.25230 6.37388 0.02233 0.001483 0.007323 -0.007297
6.86637 8.77471 0.01912 -0.002662 -0.001363 -0.018320
12.40913 3.97236 0.02199 0.009014 -0.003213 -0.006065
11.02342 1.57280 0.02023 0.007366 0.001530 0.001972
9.63791 3.97309 0.01959 -0.000252 0.004562 -0.015136
2.70768 1.57310 0.02122 0.003475 0.018650 -0.013474
15.18112 8.77484 0.02194 0.000987 -0.000393 -0.010841
13.79479 6.37425 0.02161 -0.007241 0.000170 -0.012298
12.40903 8.77392 0.02051 -0.003491 -0.001420 -0.017399
5.48017 6.37395 0.02238 0.004430 0.002204 -0.004946
8.25240 1.57204 0.02050 -0.002454 0.001298 -0.007206
6.86660 3.97300 0.02242 -0.002421 0.002073 -0.008477
5.48041 1.57244 0.02207 -0.007942 0.000350 -0.003985
4.09415 3.97299 0.02089 -0.005033 -0.001176 -0.006496
12.40916 7.17155 2.31440 -0.002660 -0.005470 -0.053896
11.02458 4.77237 2.31324 0.007581 -0.012727 -0.061642
9.63787 7.17296 2.31729 0.000591 -0.004686 -0.042025
13.79941 4.77193 2.31973 -0.014512 -0.017066 -0.061966
11.02220 9.57271 2.31405 0.006147 -0.001471 -0.054289
4.09527 2.37557 2.31919 0.012411 -0.003883 -0.025754
8.25317 9.57411 2.31153 0.000739 0.018442 -0.081957
12.41586 2.37564 2.32048 0.021315 0.000599 -0.026487
8.25012 4.77385 2.31550 0.000637 -0.017262 -0.046247
6.86564 7.17189 2.31632 0.011756 -0.006414 -0.045684
5.47783 4.77236 2.32030 0.016922 -0.015084 -0.094929
15.18167 7.16830 2.31627 -0.007229 0.007235 -0.076663
9.63851 2.37188 2.31411 -0.000759 0.002617 -0.036927
13.79547 9.57329 2.31516 -0.006515 0.000371 -0.043235
6.86177 2.37420 2.31679 0.005451 -0.003612 -0.058231
16.56782 9.57084 2.31519 0.004425 0.003819 -0.042504
5.47791 3.16916 4.57385 0.036927 0.004495 0.082500
4.09579 5.56747 4.56924 -0.004301 0.008645 0.023350
2.72078 3.17104 4.58549 -0.007000 -0.007633 0.086832
12.40745 5.56502 4.56237 -0.023272 -0.009510 0.046429
6.86990 0.76861 4.56401 0.000339 0.003294 0.090865
11.02427 7.96707 4.56365 -0.000003 0.005282 0.052783
4.09439 0.76434 4.56298 -0.002860 -0.009087 0.062095
13.79672 7.96963 4.55963 -0.000303 0.029611 0.042292
9.63706 5.56297 4.56707 -0.006956 0.004274 0.087213
8.25490 3.16432 4.56014 -0.003893 -0.020825 0.081308
6.86787 5.56583 4.56959 0.048737 0.008726 -0.014600
11.02419 3.16516 4.56337 0.013847 -0.004219 0.060223
8.25097 7.96831 4.56293 -0.002696 -0.005668 0.067160
1.32062 0.76759 4.56072 0.015470 0.005099 0.064182
5.47929 7.96777 4.56492 0.007318 0.053521 -0.010184
9.63721 0.76856 4.56741 0.002709 0.004540 0.066906
6.88705 3.94663 6.84821 -0.137549 0.044999 -0.258338
5.48200 1.54434 6.85766 -0.010084 0.020790 0.042334
4.08653 3.96407 6.88425 -0.009779 0.094283 -0.023900
8.25568 1.55966 6.88614 0.017914 -0.066758 -0.075256
5.49419 6.38532 6.83954 0.001707 0.034003 -0.165489
15.17839 8.76618 6.86161 -0.006256 0.017325 0.038314
13.77682 6.37324 6.84244 0.017019 0.017400 -0.036269
12.40808 8.76041 6.86072 0.007308 0.031925 0.015386
2.70369 1.54619 6.85949 0.017542 0.023913 0.041928
12.39726 3.95913 6.86097 0.000447 0.012802 0.035243
11.02412 1.55787 6.86252 -0.014737 0.011758 0.017320
9.64335 3.95750 6.87735 0.093669 0.013333 -0.104079
9.63826 8.75508 6.86204 -0.015695 -0.000844 0.002310
8.26173 6.36141 6.88046 0.030827 -0.003619 0.230307
6.87040 8.76191 6.86072 0.023611 0.021098 0.018175
11.02055 6.35948 6.86422 -0.025866 -0.008030 0.007969
7.88055 3.58728 9.33302 0.434238 0.691249 -0.610087
7.88640 5.35927 9.06814 -1.033156 -2.870242 0.494941
5.49028 4.60572 9.41396 0.974645 -0.288728 0.159975
4.55230 5.80677 9.36681 -0.226295 1.233343 0.206641
7.35372 4.41837 9.44513 0.429482 1.871222 -2.012466
4.59776 4.87415 9.17956 -1.081828 -1.199395 -0.124479
8.90777 3.96027 11.25679 -2.162265 2.090927 1.109559
6.41741 5.27563 11.59266 0.691252 2.045672 0.330597
7.41297 4.23105 11.52916 1.864572 -3.888188 0.798773
-----------------------------------------------------------------------------------
total drift: 0.000700 0.000013 -0.006739
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.3084893448 eV
energy without entropy= -453.3086872385 energy(sigma->0) = -453.30855531
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.368 0.221 7.217 7.805
50 0.375 0.214 7.207 7.795
51 0.354 0.214 7.202 7.769
52 0.376 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 7.201 7.793
57 0.375 0.213 7.205 7.793
58 0.375 0.214 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 0.221 7.207 7.809
63 0.376 0.217 7.201 7.793
64 0.376 0.216 7.200 7.793
65 1.136 0.618 0.348 2.102
66 0.935 0.427 0.215 1.577
67 1.191 0.704 0.372 2.268
68 1.204 0.669 0.376 2.248
69 0.150 0.632 0.000 0.783
70 0.146 0.645 0.000 0.792
71 0.156 0.614 0.000 0.771
72 0.155 0.625 0.000 0.780
73 0.531 0.662 0.111 1.304
--------------------------------------------------
tot 29.30 21.24 462.28 512.82
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): 5865.208
User time (sec): 4810.781
System time (sec): 1054.427
Elapsed time (sec): 5876.901
Maximum memory used (kb): 212708.
Average memory used (kb): N/A
Minor page faults: 383300
Major page faults: 8
Voluntary context switches: 3485