iterations/neb0_image02_iter27_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 13:20:33
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.914 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80
26 2.81
5 0.912 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80
20 2.80
6 0.912 0.164 0.001- 5 2.77 8 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 14 2.77 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.81
11 0.662 0.914 0.001- 10 2.77 1 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.662 0.164 0.001- 9 2.77 6 2.77 11 2.77 14 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.412 0.164 0.001- 11 2.77 8 2.77 16 2.77 2 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 20 2.80 27 2.80
22 2.80
17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.746 0.497 0.080- 36 2.76 17 2.77 41 2.77 44 2.77 29 2.77 24 2.77 19 2.77 20 2.77
25 2.77 5 2.80 7 2.80 1 2.80
19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 26 2.77 25 2.77 41 2.77 23 2.77
18 2.77 3 2.80 1 2.80 2 2.81
20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.81
21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 37 2.77 19 2.77 30 2.77 31 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.246 0.247 0.080- 33 2.76 31 2.76 39 2.77 24 2.77 27 2.77 20 2.77 35 2.77 21 2.77
23 2.77 16 2.80 15 2.80 8 2.81
23 0.246 0.997 0.080- 39 2.77 46 2.77 21 2.77 24 2.77 32 2.77 45 2.77 19 2.77 22 2.77
26 2.78 8 2.80 2 2.80 4 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.497 0.080- 43 2.76 41 2.77 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77
18 2.77 14 2.80 3 2.80 7 2.80
26 0.246 0.747 0.080- 47 2.76 45 2.76 43 2.76 25 2.77 32 2.77 19 2.77 27 2.77 28 2.77
23 2.78 12 2.80 3 2.80 4 2.81
27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77
33 2.77 16 2.80 14 2.80 12 2.80
28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 37 2.77 25 2.77 21 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 30 2.77 29 2.77 28 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.330 0.158- 49 2.76 35 2.76 22 2.76 31 2.77 34 2.77 43 2.77 27 2.77 37 2.77
42 2.77 39 2.78 50 2.80 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 47 2.77 40 2.77 36 2.78
43 2.78 53 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 24 2.78 51 2.78 46 2.78
20 2.78 44 2.78 58 2.79 57 2.79
36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 55 2.77 35 2.77
34 2.78 40 2.78 64 2.80 58 2.80
37 0.579 0.080 0.157- 30 2.76 42 2.77 48 2.77 31 2.77 40 2.77 21 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78
41 2.78 56 2.79 61 2.79 64 2.80
39 0.329 0.079 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 57 2.80 61 2.80
40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77
55 2.78 36 2.78 56 2.80 54 2.80
41 0.579 0.579 0.158- 43 2.76 25 2.77 36 2.77 42 2.77 18 2.77 44 2.77 19 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.80
42 0.580 0.329 0.157- 29 2.76 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.77 33 2.77 60 2.81 52 2.82
43 0.330 0.580 0.157- 25 2.76 27 2.76 41 2.76 26 2.76 53 2.77 45 2.77 33 2.77 42 2.77
34 2.78 47 2.78 49 2.78 62 2.82
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.80
45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 47 2.77 46 2.77 23 2.77 38 2.77
41 2.78 63 2.79 61 2.79 62 2.82
46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.079 0.830 0.157- 53 2.76 32 2.76 26 2.76 28 2.76 46 2.77 40 2.77 45 2.77 48 2.77
34 2.77 43 2.78 63 2.80 54 2.80
48 0.829 0.080 0.157- 42 2.76 30 2.77 37 2.77 32 2.77 44 2.77 40 2.77 29 2.77 47 2.77
46 2.77 59 2.79 54 2.80 52 2.81
49 0.414 0.411 0.235- 65 2.69 33 2.76 52 2.76 42 2.76 60 2.77 50 2.78 43 2.78 62 2.79
51 2.79 53 2.80
50 0.413 0.161 0.236- 56 2.76 61 2.77 57 2.77 52 2.78 49 2.78 37 2.79 39 2.79 51 2.80
33 2.80
51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81
34 2.81
52 0.663 0.162 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.81 37 2.81
42 2.82
53 0.163 0.665 0.235- 63 2.75 68 2.75 47 2.76 54 2.76 43 2.77 62 2.77 34 2.78 51 2.80
49 2.80 55 2.81
54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80
47 2.80
55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.77 51 2.78 40 2.78 58 2.78 34 2.79
53 2.81
56 0.663 0.912 0.236- 55 2.75 50 2.76 54 2.77 52 2.77 61 2.77 64 2.78 38 2.79 37 2.80
40 2.80
57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.79
39 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79
36 2.80
59 0.913 0.162 0.236- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.664 0.412 0.237- 58 2.75 64 2.76 59 2.76 49 2.77 52 2.78 62 2.78 44 2.80 41 2.80
42 2.81
61 0.413 0.912 0.236- 62 2.75 63 2.77 50 2.77 64 2.77 57 2.77 56 2.77 45 2.79 38 2.79
39 2.80
62 0.414 0.663 0.237- 66 2.48 64 2.75 61 2.75 53 2.77 63 2.77 60 2.78 49 2.79 41 2.80
45 2.82 43 2.82
63 0.163 0.913 0.236- 53 2.75 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 45 2.79 47 2.80
46 2.80
64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.527 0.385 0.319- 69 0.98 66 1.58 49 2.69
66 0.441 0.548 0.313- 69 0.98 65 1.58 62 2.48
67 0.257 0.482 0.324- 70 0.98 68 1.56
68 0.107 0.612 0.322- 70 0.98 67 1.56 53 2.75
69 0.433 0.465 0.318- 65 0.98 66 0.98
70 0.159 0.511 0.317- 68 0.98 67 0.98
71 0.583 0.422 0.388-
72 0.320 0.546 0.399-
73 0.455 0.425 0.400-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661926800 0.663740440 0.000647400
0.412084300 0.913542610 0.000516420
0.412095140 0.663709200 0.000722370
0.162051190 0.913694450 0.000572260
0.912171050 0.413491260 0.000714970
0.912111980 0.163615850 0.000677210
0.662095820 0.413634720 0.000598520
0.161947770 0.163792410 0.000664270
0.912032410 0.913711800 0.000716680
0.911935420 0.663695530 0.000681490
0.662024780 0.913598660 0.000622610
0.162071550 0.663685090 0.000734890
0.662172280 0.163516130 0.000659550
0.412132930 0.413601240 0.000721960
0.412073970 0.163570850 0.000722190
0.162048500 0.413580080 0.000674320
0.745521650 0.746631580 0.079709200
0.745642890 0.496724860 0.079661250
0.495496230 0.746810780 0.079851930
0.995911840 0.496640160 0.079899850
0.495405660 0.996755320 0.079699200
0.245503590 0.247243710 0.080002250
0.245529400 0.997027360 0.079534090
0.996074660 0.247254810 0.080030560
0.495292690 0.496867990 0.079774650
0.245607900 0.746647240 0.079799550
0.245411850 0.496720250 0.079842320
0.995728090 0.746321300 0.079724690
0.745558340 0.246832980 0.079749120
0.745432260 0.996839300 0.079777150
0.494975780 0.247041740 0.079805340
0.995732230 0.996556370 0.079787270
0.329060380 0.329877220 0.157713820
0.079036420 0.579780250 0.157273780
0.080012070 0.329970420 0.158168500
0.828868370 0.579287130 0.157245760
0.579270270 0.079888430 0.157463730
0.579133500 0.829609670 0.157329730
0.329222450 0.079345040 0.157337620
0.828948240 0.830096370 0.157152330
0.579185680 0.579157080 0.157544900
0.579651370 0.329129320 0.157271600
0.329705940 0.579524470 0.157304660
0.829323720 0.329401590 0.157346750
0.328938280 0.829711870 0.157315990
0.078929640 0.079796010 0.157281740
0.078855930 0.830050420 0.157231260
0.828886850 0.079913210 0.157499360
0.414238520 0.411027100 0.235107350
0.413401220 0.160889800 0.236307890
0.161116230 0.413634330 0.236810810
0.663394050 0.161884300 0.237106110
0.162641810 0.665220410 0.234890200
0.912147730 0.912914560 0.236419780
0.910336250 0.663774590 0.235421530
0.662516560 0.912470840 0.236297770
0.163040060 0.161144200 0.236355300
0.911766610 0.412227790 0.236383200
0.912787680 0.162120610 0.236357450
0.663984780 0.411979860 0.236646030
0.412986340 0.911686850 0.236321310
0.413704800 0.662915290 0.237061030
0.163170350 0.912525500 0.236322990
0.662375270 0.662073810 0.236406470
0.527210060 0.384670730 0.319211730
0.441139400 0.547867130 0.312579530
0.256874410 0.482413250 0.323970420
0.107457540 0.612182130 0.322381000
0.433198150 0.464814910 0.317608430
0.159279600 0.511472430 0.317273090
0.583402220 0.421779590 0.388394410
0.319839850 0.546425100 0.398633070
0.455324620 0.424569730 0.399737410
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)
0.66192680 0.66374044 0.00064740
0.41208430 0.91354261 0.00051642
0.41209514 0.66370920 0.00072237
0.16205119 0.91369445 0.00057226
0.91217105 0.41349126 0.00071497
0.91211198 0.16361585 0.00067721
0.66209582 0.41363472 0.00059852
0.16194777 0.16379241 0.00066427
0.91203241 0.91371180 0.00071668
0.91193542 0.66369553 0.00068149
0.66202478 0.91359866 0.00062261
0.16207155 0.66368509 0.00073489
0.66217228 0.16351613 0.00065955
0.41213293 0.41360124 0.00072196
0.41207397 0.16357085 0.00072219
0.16204850 0.41358008 0.00067432
0.74552165 0.74663158 0.07970920
0.74564289 0.49672486 0.07966125
0.49549623 0.74681078 0.07985193
0.99591184 0.49664016 0.07989985
0.49540566 0.99675532 0.07969920
0.24550359 0.24724371 0.08000225
0.24552940 0.99702736 0.07953409
0.99607466 0.24725481 0.08003056
0.49529269 0.49686799 0.07977465
0.24560790 0.74664724 0.07979955
0.24541185 0.49672025 0.07984232
0.99572809 0.74632130 0.07972469
0.74555834 0.24683298 0.07974912
0.74543226 0.99683930 0.07977715
0.49497578 0.24704174 0.07980534
0.99573223 0.99655637 0.07978727
0.32906038 0.32987722 0.15771382
0.07903642 0.57978025 0.15727378
0.08001207 0.32997042 0.15816850
0.82886837 0.57928713 0.15724576
0.57927027 0.07988843 0.15746373
0.57913350 0.82960967 0.15732973
0.32922245 0.07934504 0.15733762
0.82894824 0.83009637 0.15715233
0.57918568 0.57915708 0.15754490
0.57965137 0.32912932 0.15727160
0.32970594 0.57952447 0.15730466
0.82932372 0.32940159 0.15734675
0.32893828 0.82971187 0.15731599
0.07892964 0.07979601 0.15728174
0.07885593 0.83005042 0.15723126
0.82888685 0.07991321 0.15749936
0.41423852 0.41102710 0.23510735
0.41340122 0.16088980 0.23630789
0.16111623 0.41363433 0.23681081
0.66339405 0.16188430 0.23710611
0.16264181 0.66522041 0.23489020
0.91214773 0.91291456 0.23641978
0.91033625 0.66377459 0.23542153
0.66251656 0.91247084 0.23629777
0.16304006 0.16114420 0.23635530
0.91176661 0.41222779 0.23638320
0.91278768 0.16212061 0.23635745
0.66398478 0.41197986 0.23664603
0.41298634 0.91168685 0.23632131
0.41370480 0.66291529 0.23706103
0.16317035 0.91252550 0.23632299
0.66237527 0.66207381 0.23640647
0.52721006 0.38467073 0.31921173
0.44113940 0.54786713 0.31257953
0.25687441 0.48241325 0.32397042
0.10745754 0.61218213 0.32238100
0.43319815 0.46481491 0.31760843
0.15927960 0.51147243 0.31727309
0.58340222 0.42177959 0.38839441
0.31983985 0.54642510 0.39863307
0.45532462 0.42456973 0.39973741
position of ions in cartesian coordinates (Angst):
11.01812729 6.37292810 0.01880853
9.63291435 8.77141277 0.01500325
8.24809567 6.37262815 0.02098659
6.86166416 8.77287067 0.01662553
12.40531642 3.97015145 0.02077160
11.01948983 1.57096357 0.01967458
9.63355280 3.97152889 0.01738845
2.70347355 1.57265881 0.01929865
15.17672658 8.77303725 0.02082128
13.78969872 6.37249690 0.01979893
12.40428998 8.77195094 0.01808832
5.47597566 6.37239666 0.02135033
8.24788076 1.57000610 0.01916152
6.86205382 3.97120743 0.02097468
5.47536933 1.57053150 0.02098136
4.08927564 3.97100426 0.01959062
12.40443781 7.16881041 2.31574447
11.02043673 4.76932190 2.31435141
9.63342455 7.17053101 2.31989113
13.79467384 4.76850865 2.32128332
11.01797532 9.57038265 2.31545395
4.09245657 2.37391952 2.32425828
8.24913044 9.57299465 2.31065711
12.41402395 2.37402610 2.32508076
8.24562272 4.77069617 2.31764596
6.86203123 7.16896077 2.31836936
5.47440003 4.76927764 2.31961193
15.17673139 7.16583125 2.31619450
9.63423635 2.36997588 2.31690425
13.79046059 9.57118898 2.31771859
6.85721000 2.37198030 2.31853757
16.56394274 9.56847242 2.31801260
5.47691696 3.16732819 4.58196679
4.09025130 5.56678127 4.56918257
2.71626008 3.16822305 4.59517634
12.40082901 5.56204656 4.56836852
6.86516860 0.76705168 4.57470107
11.01969400 7.96552758 4.57080805
4.08990135 0.76183430 4.57103727
13.79206285 7.97020064 4.56565415
9.63190125 5.56079788 4.57705926
8.25104808 3.16014720 4.56911923
6.86798112 5.56432539 4.57007971
11.02064959 3.16276141 4.57130252
8.24637134 7.96650885 4.57040887
1.31743011 0.76616431 4.56941382
5.47561025 7.96975945 4.56794726
9.63277985 0.76728961 4.57573621
6.87112867 3.94649173 6.83043547
5.47522215 1.54478930 6.86531405
4.07924039 3.97152514 6.87992509
8.25238043 1.55433802 6.88850427
5.49080904 6.38713809 6.82412674
15.17358566 8.76538252 6.86856472
13.77240715 6.37325599 6.83956315
12.40349029 8.76112213 6.86502004
2.70090344 1.54723193 6.86669142
12.39382845 3.95802020 6.86750199
11.01869246 1.55660696 6.86675389
9.64532188 3.95563969 6.87513783
9.63262786 8.75359462 6.86570393
8.26154081 6.36500539 6.88719458
6.86759216 8.76164695 6.86575274
11.01386056 6.35692589 6.86817804
7.97752755 3.69343008 9.27387052
7.92794180 5.26036628 9.08118912
5.52217415 4.63190846 9.41212194
4.58497158 5.87788910 9.36594546
7.37950218 4.46293735 9.22729079
4.60123841 4.91092124 9.21754835
8.80623546 4.04973215 11.28379420
6.57511209 5.24652057 11.58125197
7.40171901 4.07652178 11.61333571
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4648 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4230099E+04 (-0.2538828E+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 239,
dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem
Tr[quadrupol] -14427.592761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634226
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403605.44928030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03012000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00002510
eigenvalues EBANDS = 2468.88271382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.09864534 eV
energy without entropy = 4230.09862024 energy(sigma->0) = 4230.09863697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4333535E+04 (-0.3929079E+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 239,
dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem
Tr[quadrupol] -14427.592761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634226
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403605.44928030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03012000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00280098
eigenvalues EBANDS = -1864.65511390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.43640651 eV
energy without entropy = -103.43920749 energy(sigma->0) = -103.43734017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3230754E+03 (-0.3019103E+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 239,
dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem
Tr[quadrupol] -14427.592761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634226
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403605.44928030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03012000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00945740
eigenvalues EBANDS = -2187.73712510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.51176129 eV
energy without entropy = -426.52121869 energy(sigma->0) = -426.51491375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8527156E+01 (-0.8428184E+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 239,
dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem
Tr[quadrupol] -14427.592761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634226
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403605.44928030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03012000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01143463
eigenvalues EBANDS = -2196.26625859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03891755 eV
energy without entropy = -435.05035217 energy(sigma->0) = -435.04272909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11288
total energy-change (2. order) :-0.2874419E+00 (-0.2867368E+00)
number of electron 674.0000012 magnetization 69.8792008
augmentation part 188.3842993 magnetization 53.5895306
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000327 electrons x Angstroem
Tr[quadrupol] -14427.592761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10031E+02 rms(broyden)= 0.10030E+02
rms(prec ) = 0.10105E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634226
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403605.44928030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03012000
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01152840
eigenvalues EBANDS = -2196.55379422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.32635940 eV
energy without entropy = -435.33788781 energy(sigma->0) = -435.33020221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4711728E+02 (-0.1103247E+02)
number of electron 674.0000013 magnetization 67.0528617
augmentation part 199.4334432 magnetization 50.3245059
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.746227 electrons x Angstroem
Tr[quadrupol] -14414.131390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016291 eV
added-field ion interaction 8.515719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72038E+01 rms(broyden)= 0.72032E+01
rms(prec ) = 0.76821E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9276
0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.15169938
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -402766.98028309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24525053
PAW double counting = 52142.18767284 -50434.10813903
entropy T*S EENTRO = 0.01945417
eigenvalues EBANDS = -2910.85153210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.20907655 eV
energy without entropy = -388.22853072 energy(sigma->0) = -388.21556128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11255
total energy-change (2. order) :-0.3841903E+03 (-0.4091541E+02)
number of electron 674.0000012 magnetization 65.4810046
augmentation part 182.4719782 magnetization 47.3230929
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.271850 electrons x Angstroem
Tr[quadrupol] -14433.523837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.150772 eV
added-field ion interaction -127.710729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14560E+02 rms(broyden)= 0.14560E+02
rms(prec ) = 0.19353E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6218
1.0886 0.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.79077021
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403622.29454370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.66612483
PAW double counting = 56249.79399547 -54575.91099843
entropy T*S EENTRO = 0.00764657
eigenvalues EBANDS = -2260.57916602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -772.39937033 eV
energy without entropy = -772.40701690 energy(sigma->0) = -772.40191919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10037
total energy-change (2. order) : 0.2759895E+03 (-0.1088215E+02)
number of electron 674.0000013 magnetization 62.7327691
augmentation part 196.0827873 magnetization 50.3232360
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.127043 electrons x Angstroem
Tr[quadrupol] -14432.490369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.132358 eV
added-field ion interaction 62.350776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90699E+01 rms(broyden)= 0.90695E+01
rms(prec ) = 0.10278E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6370
1.4155 0.3290 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.87068906
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403377.18454357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.69233907
PAW double counting = 58257.51757462 -56608.16662350
entropy T*S EENTRO = -0.02359888
eigenvalues EBANDS = -2396.24249122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.40985367 eV
energy without entropy = -496.38625479 energy(sigma->0) = -496.40198738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) : 0.8078965E+02 (-0.6887992E+01)
number of electron 674.0000013 magnetization 60.2234364
augmentation part 200.0321301 magnetization 48.7561639
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.557535 electrons x Angstroem
Tr[quadrupol] -14412.068668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009094 eV
added-field ion interaction -11.352825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57150E+01 rms(broyden)= 0.57146E+01
rms(prec ) = 0.76715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7131
1.7117 0.6300 0.3868 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.29035194
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -402763.35466333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.61169767
PAW double counting = 60964.73930875 -59344.08906573
entropy T*S EENTRO = -0.02400888
eigenvalues EBANDS = -2831.92062646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62020529 eV
energy without entropy = -415.59619641 energy(sigma->0) = -415.61220233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) : 0.4081218E+02 (-0.3781629E+01)
number of electron 674.0000013 magnetization 58.1564776
augmentation part 200.4478401 magnetization 42.4932163
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.399422 electrons x Angstroem
Tr[quadrupol] -14430.984305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057292 eV
added-field ion interaction -45.197090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30563E+01 rms(broyden)= 0.30562E+01
rms(prec ) = 0.40370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7248
1.9200 0.5922 0.5922 0.3934 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.39788856
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403228.05569733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70982609
PAW double counting = 61408.05620944 -59781.20204814
entropy T*S EENTRO = 0.02122603
eigenvalues EBANDS = -2300.86222593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.80802054 eV
energy without entropy = -374.82924657 energy(sigma->0) = -374.81509589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10383
total energy-change (2. order) :-0.1808462E+02 (-0.2016988E+01)
number of electron 674.0000013 magnetization 56.5939772
augmentation part 200.4744303 magnetization 41.1086088
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.588802 electrons x Angstroem
Tr[quadrupol] -14437.086759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010142 eV
added-field ion interaction 22.530026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45696E+01 rms(broyden)= 0.45690E+01
rms(prec ) = 0.60860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
2.1988 0.7055 0.4568 0.4568 0.1272 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.17215496
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403319.60419192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02810633
PAW double counting = 62086.92284849 -60464.44163013
entropy T*S EENTRO = -0.02275184
eigenvalues EBANDS = -2290.07397871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89264207 eV
energy without entropy = -392.86989023 energy(sigma->0) = -392.88505813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9923
total energy-change (2. order) : 0.1623721E+02 (-0.5790469E+00)
number of electron 674.0000013 magnetization 55.8360440
augmentation part 200.7717168 magnetization 40.7406687
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.666938 electrons x Angstroem
Tr[quadrupol] -14431.436101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013013 eV
added-field ion interaction 23.529951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28044E+01 rms(broyden)= 0.28043E+01
rms(prec ) = 0.35136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6549
2.0110 0.6712 0.6712 0.4187 0.4187 0.1268 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.16920922
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403212.27085622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.65917726
PAW double counting = 62740.89277473 -61125.83083293
entropy T*S EENTRO = -0.00764370
eigenvalues EBANDS = -2374.39406393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65543483 eV
energy without entropy = -376.64779113 energy(sigma->0) = -376.65288693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) : 0.2804691E+01 (-0.2964492E+00)
number of electron 674.0000013 magnetization 54.7557272
augmentation part 201.2218801 magnetization 38.7008181
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.641498 electrons x Angstroem
Tr[quadrupol] -14426.994385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012039 eV
added-field ion interaction 16.890480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20657E+01 rms(broyden)= 0.20657E+01
rms(prec ) = 0.26584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
2.0810 0.6313 0.6313 0.6238 0.3710 0.3710 0.1269 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.53071234
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403112.31654092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60108300
PAW double counting = 62321.19465177 -60701.77320270
entropy T*S EENTRO = 0.00127379
eigenvalues EBANDS = -2469.21552172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.85074368 eV
energy without entropy = -373.85201747 energy(sigma->0) = -373.85116828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) :-0.1037710E+01 (-0.1621200E+00)
number of electron 674.0000013 magnetization 53.2064722
augmentation part 201.1252411 magnetization 37.4330299
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.562660 electrons x Angstroem
Tr[quadrupol] -14424.066274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009262 eV
added-field ion interaction 19.850961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12698E+01 rms(broyden)= 0.12696E+01
rms(prec ) = 0.13352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6327
2.1360 0.7526 0.7526 0.6133 0.3891 0.3891 0.1269 0.2961 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.49397042
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403056.40319516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.43064840
PAW double counting = 62498.62455306 -60880.59373076
entropy T*S EENTRO = -0.01420463
eigenvalues EBANDS = -2524.55329538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.88845330 eV
energy without entropy = -374.87424867 energy(sigma->0) = -374.88371842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10410
total energy-change (2. order) :-0.4690411E+01 (-0.1138543E+00)
number of electron 674.0000013 magnetization 51.1308018
augmentation part 201.0792355 magnetization 35.9303024
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.486290 electrons x Angstroem
Tr[quadrupol] -14422.016337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006918 eV
added-field ion interaction 14.254785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15648E+01 rms(broyden)= 0.15647E+01
rms(prec ) = 0.18918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
2.0553 0.8244 0.8244 0.6961 0.6961 0.3887 0.3887 0.1269 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.90013757
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403039.96972023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30024116
PAW double counting = 62694.80280212 -61078.05039310
entropy T*S EENTRO = -0.01690376
eigenvalues EBANDS = -2535.67182863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.57886411 eV
energy without entropy = -379.56196035 energy(sigma->0) = -379.57322953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) :-0.2781602E+01 (-0.1322035E+00)
number of electron 674.0000013 magnetization 49.2300147
augmentation part 200.5858443 magnetization 33.6464632
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.284846 electrons x Angstroem
Tr[quadrupol] -14424.779556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002374 eV
added-field ion interaction 7.499920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13546E+01 rms(broyden)= 0.13546E+01
rms(prec ) = 0.16604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
1.9311 1.0660 1.0660 0.7201 0.7201 0.4751 0.3652 0.3652 0.1269 0.2670
0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.14981743
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403130.55958222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.84734909
PAW double counting = 62621.92214658 -61002.45022426
entropy T*S EENTRO = -0.00698154
eigenvalues EBANDS = -2442.38979167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.36046584 eV
energy without entropy = -382.35348430 energy(sigma->0) = -382.35813866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.2979469E+01 (-0.1266147E+00)
number of electron 674.0000013 magnetization 45.9879876
augmentation part 200.2341785 magnetization 30.6867179
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.125514 electrons x Angstroem
Tr[quadrupol] -14427.551562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction 3.304749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10105E+01 rms(broyden)= 0.10104E+01
rms(prec ) = 0.12014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
1.9038 1.9038 1.0684 0.6871 0.6871 0.6609 0.3675 0.3675 0.1269 0.2831
0.2438 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.95655905
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403208.43273857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54277484
PAW double counting = 62547.37545696 -60926.08109856
entropy T*S EENTRO = -0.00522030
eigenvalues EBANDS = -2362.82246948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.33993531 eV
energy without entropy = -385.33471501 energy(sigma->0) = -385.33819521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11348
total energy-change (2. order) :-0.5596445E+01 (-0.1681754E+00)
number of electron 674.0000013 magnetization 43.6651889
augmentation part 200.1003748 magnetization 28.9457771
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.060805 electrons x Angstroem
Tr[quadrupol] -14429.548856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -3.052305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73276E+00 rms(broyden)= 0.73274E+00
rms(prec ) = 0.87319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
2.0661 2.0661 1.1100 0.6805 0.6805 0.6976 0.3799 0.3799 0.4022 0.1269
0.2610 0.2610 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.59985820
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403262.28309631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.47044872
PAW double counting = 62478.24257531 -60856.20477490
entropy T*S EENTRO = -0.00336179
eigenvalues EBANDS = -2304.88483027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.93638031 eV
energy without entropy = -390.93301851 energy(sigma->0) = -390.93525971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) :-0.3280336E+01 (-0.8143608E-01)
number of electron 674.0000013 magnetization 40.8065394
augmentation part 200.2080372 magnetization 26.8427285
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.057612 electrons x Angstroem
Tr[quadrupol] -14429.240532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -3.235808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77465E+00 rms(broyden)= 0.77463E+00
rms(prec ) = 0.96846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
2.3035 2.0594 0.9748 0.9748 0.7399 0.7399 0.5033 0.3783 0.3783 0.1269
0.3799 0.2673 0.2390 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.41636553
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403249.62614812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.14399973
PAW double counting = 62468.24916785 -60846.83967945
entropy T*S EENTRO = -0.00951300
eigenvalues EBANDS = -2317.67770935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.21671607 eV
energy without entropy = -394.20720306 energy(sigma->0) = -394.21354506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11423
total energy-change (2. order) :-0.3490270E+01 (-0.1238813E+00)
number of electron 674.0000013 magnetization 39.2358544
augmentation part 200.3836761 magnetization 26.5498419
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.035515 electrons x Angstroem
Tr[quadrupol] -14428.476697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.994752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86832E+00 rms(broyden)= 0.86832E+00
rms(prec ) = 0.10702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7231
2.3707 2.0590 1.0159 1.0159 0.7667 0.7667 0.5030 0.5030 0.3706 0.3706
0.1269 0.2883 0.2487 0.2487 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64698610
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403216.64687214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.77664478
PAW double counting = 62391.86537459 -60770.72222093
entropy T*S EENTRO = -0.01527192
eigenvalues EBANDS = -2356.73842745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.70698624 eV
energy without entropy = -397.69171432 energy(sigma->0) = -397.70189560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10651
total energy-change (2. order) :-0.1277281E+01 (-0.3865001E-01)
number of electron 674.0000013 magnetization 37.1307508
augmentation part 200.4170566 magnetization 25.0973177
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.073741 electrons x Angstroem
Tr[quadrupol] -14428.326206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction 4.141706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86036E+00 rms(broyden)= 0.86036E+00
rms(prec ) = 0.10586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7375
2.4847 2.1059 1.1274 1.1274 0.7180 0.7180 0.6834 0.6834 0.3733 0.3733
0.1269 0.3407 0.2611 0.2611 0.1920 0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.79381748
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403207.95630209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.97829679
PAW double counting = 62347.12516383 -60725.87286181
entropy T*S EENTRO = -0.01590718
eigenvalues EBANDS = -2368.16327548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.98426771 eV
energy without entropy = -398.96836053 energy(sigma->0) = -398.97896532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.1823783E+01 (-0.5297559E-01)
number of electron 674.0000013 magnetization 33.0178984
augmentation part 200.3793195 magnetization 21.8314480
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.097996 electrons x Angstroem
Tr[quadrupol] -14428.521575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction 5.504034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84081E+00 rms(broyden)= 0.84081E+00
rms(prec ) = 0.10238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8157
3.2766 2.2502 1.4317 1.4317 0.7039 0.7039 0.7220 0.7220 0.5256 0.3753
0.3753 0.1269 0.3230 0.2639 0.2446 0.1926 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.15602374
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403209.44969765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.74414461
PAW double counting = 62300.52525131 -60679.07439737
entropy T*S EENTRO = -0.01517752
eigenvalues EBANDS = -2368.82099852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.80805064 eV
energy without entropy = -400.79287312 energy(sigma->0) = -400.80299147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12431
total energy-change (2. order) :-0.2859682E+01 (-0.1259205E+00)
number of electron 674.0000013 magnetization 28.4605820
augmentation part 200.2682870 magnetization 18.9965014
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.086515 electrons x Angstroem
Tr[quadrupol] -14429.450130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction 4.342947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70881E+00 rms(broyden)= 0.70880E+00
rms(prec ) = 0.82388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8772
4.4512 2.3063 1.5250 1.5250 0.7153 0.7153 0.7471 0.7471 0.6184 0.3739
0.3739 0.3805 0.1269 0.2879 0.2643 0.2441 0.1922 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.99499872
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403224.18176029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.69234654
PAW double counting = 62194.08438450 -60572.06489954
entropy T*S EENTRO = -0.02282278
eigenvalues EBANDS = -2354.29678013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.66773222 eV
energy without entropy = -403.64490945 energy(sigma->0) = -403.66012463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12489
total energy-change (2. order) :-0.3093046E+01 (-0.1076483E+00)
number of electron 674.0000013 magnetization 26.4969642
augmentation part 200.1994309 magnetization 18.8456041
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.011384 electrons x Angstroem
Tr[quadrupol] -14430.711251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.537519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56004E+00 rms(broyden)= 0.56003E+00
rms(prec ) = 0.60544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
4.7859 2.3150 1.5623 1.5623 0.7188 0.7188 0.7750 0.7750 0.5507 0.3728
0.3728 0.3832 0.1269 0.2909 0.2909 0.2595 0.2433 0.1926 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18978577
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403239.72038836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.22552679
PAW double counting = 62071.21826531 -60448.63631460
entropy T*S EENTRO = -0.02655809
eigenvalues EBANDS = -2336.13789595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.76077838 eV
energy without entropy = -406.73422029 energy(sigma->0) = -406.75192569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.1817081E+01 (-0.2140428E-01)
number of electron 674.0000013 magnetization 25.1846681
augmentation part 200.1536327 magnetization 18.4236884
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.046576 electrons x Angstroem
Tr[quadrupol] -14431.326635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction -2.060123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52680E+00 rms(broyden)= 0.52679E+00
rms(prec ) = 0.55924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8367
4.8411 2.3280 1.5755 1.5755 0.7199 0.7199 0.7767 0.7767 0.5347 0.3713
0.3713 0.3565 0.1269 0.2989 0.2989 0.2595 0.2444 0.1938 0.1955 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59208403
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403247.85258968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65167170
PAW double counting = 62032.88982578 -60410.14018859
entropy T*S EENTRO = -0.02876509
eigenvalues EBANDS = -2325.81669843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.57785952 eV
energy without entropy = -408.54909443 energy(sigma->0) = -408.56827116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10735
total energy-change (2. order) :-0.9493945E+00 (-0.8996259E-02)
number of electron 674.0000013 magnetization 24.4475645
augmentation part 200.1320056 magnetization 18.3291101
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.110399 electrons x Angstroem
Tr[quadrupol] -14431.718276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction -9.165176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51957E+00 rms(broyden)= 0.51957E+00
rms(prec ) = 0.55071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8165
4.8021 2.3009 1.5595 1.5595 0.7196 0.7196 0.7815 0.7815 0.3529 0.4807
0.3734 0.3734 0.3991 0.3991 0.1269 0.3422 0.2613 0.2441 0.1929 0.1958
0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.48673787
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403253.73252577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84419727
PAW double counting = 62011.11861185 -60388.27127883
entropy T*S EENTRO = -0.02995093
eigenvalues EBANDS = -2313.06984624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52725403 eV
energy without entropy = -409.49730310 energy(sigma->0) = -409.51727039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10585
total energy-change (2. order) :-0.3552696E+00 (-0.2921505E-02)
number of electron 674.0000013 magnetization 25.5951953
augmentation part 200.1201988 magnetization 19.8579162
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.131361 electrons x Angstroem
Tr[quadrupol] -14431.966699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000505 eV
added-field ion interaction -8.553798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51412E+00 rms(broyden)= 0.51412E+00
rms(prec ) = 0.53992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8682
4.7332 1.9574 2.1856 1.4939 1.4939 0.7218 0.7218 0.7927 0.7927 0.6160
0.6160 0.3748 0.3748 0.4299 0.1269 0.3303 0.2730 0.2642 0.2439 0.1922
0.1952 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.09796766
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403257.03540558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53929220
PAW double counting = 61998.49077957 -60375.58573186
entropy T*S EENTRO = -0.02969433
eigenvalues EBANDS = -2310.48653204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88252364 eV
energy without entropy = -409.85282931 energy(sigma->0) = -409.87262553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) : 0.3765186E+00 (-0.2621067E-02)
number of electron 674.0000013 magnetization 29.1127765
augmentation part 200.1386553 magnetization 22.7371157
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.099658 electrons x Angstroem
Tr[quadrupol] -14431.579708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -9.165470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51344E+00 rms(broyden)= 0.51344E+00
rms(prec ) = 0.54541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9602
5.1033 3.6949 2.1596 1.4468 1.4468 0.9764 0.9764 0.7201 0.7201 0.6809
0.6809 0.6146 0.3744 0.3744 0.3641 0.1269 0.3035 0.2655 0.2546 0.2437
0.1923 0.1950 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.48651024
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403252.02870407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.86832526
PAW double counting = 62017.87452084 -60395.06800562
entropy T*S EENTRO = -0.02942451
eigenvalues EBANDS = -2314.73602791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.50600502 eV
energy without entropy = -409.47658051 energy(sigma->0) = -409.49619685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14119
total energy-change (2. order) : 0.4525659E-01 (-0.1785551E-01)
number of electron 674.0000013 magnetization 31.7072272
augmentation part 200.1799195 magnetization 23.1991460
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.003647 electrons x Angstroem
Tr[quadrupol] -14431.002530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.248363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45453E+00 rms(broyden)= 0.45452E+00
rms(prec ) = 0.46077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
5.4154 5.2026 2.2280 1.3795 1.3795 1.1801 1.1801 0.7176 0.7176 0.6910
0.6910 0.6187 0.3744 0.3744 0.3953 0.1269 0.3387 0.3116 0.2604 0.2535
0.2428 0.1923 0.1950 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90063334
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403240.54248605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18356726
PAW double counting = 62051.04330279 -60428.40613806
entropy T*S EENTRO = -0.01521573
eigenvalues EBANDS = -2335.75121274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46074843 eV
energy without entropy = -409.44553271 energy(sigma->0) = -409.45567652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14087
total energy-change (2. order) :-0.1119819E+01 (-0.1493634E-01)
number of electron 674.0000013 magnetization 32.9789930
augmentation part 200.1871353 magnetization 23.4372480
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.066645 electrons x Angstroem
Tr[quadrupol] -14430.574524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction 3.743164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54169E+00 rms(broyden)= 0.54168E+00
rms(prec ) = 0.58377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
5.8232 5.1405 2.2424 1.3582 1.3582 1.2081 1.2081 0.7175 0.7175 0.6923
0.6923 0.6143 0.3744 0.3744 0.3939 0.1269 0.3342 0.3139 0.2587 0.2550
0.2425 0.1923 0.1950 0.1690 0.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.39530502
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403230.58499503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55386568
PAW double counting = 62046.08910499 -60423.33826956
entropy T*S EENTRO = -0.01083411
eigenvalues EBANDS = -2349.81154528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58056755 eV
energy without entropy = -410.56973344 energy(sigma->0) = -410.57695618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) :-0.9486135E-01 (-0.1324023E-02)
number of electron 674.0000013 magnetization 24.0091074
augmentation part 200.1936757 magnetization 14.1155347
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.099198 electrons x Angstroem
Tr[quadrupol] -14430.180939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction 4.979607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56955E+00 rms(broyden)= 0.56955E+00
rms(prec ) = 0.61120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9388
6.2296 2.1347 1.8870 1.8870 1.5093 1.5093 1.1252 1.1252 0.7181 0.7181
0.6981 0.6981 0.6098 0.4895 0.3744 0.3744 0.3568 0.1269 0.3079 0.2593
0.2593 0.2431 0.1923 0.1949 0.2124 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.63158954
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403224.43455088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54603068
PAW double counting = 62055.09337585 -60432.35951050
entropy T*S EENTRO = -0.01105125
eigenvalues EBANDS = -2357.26811309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67542889 eV
energy without entropy = -410.66437764 energy(sigma->0) = -410.67174514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15704
total energy-change (2. order) :-0.1085266E+01 (-0.5379810E-01)
number of electron 674.0000013 magnetization 15.6852976
augmentation part 200.1210802 magnetization 9.2117885
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.141095 electrons x Angstroem
Tr[quadrupol] -14433.344895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000582 eV
added-field ion interaction -5.819845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57089E+00 rms(broyden)= 0.57087E+00
rms(prec ) = 0.65038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
8.1694 2.4617 2.4617 2.0926 1.6232 1.6232 1.1438 1.1438 0.7183 0.7183
0.7126 0.7126 0.5667 0.5667 0.3744 0.3744 0.1269 0.3712 0.3712 0.3062
0.2649 0.2438 0.2528 0.1691 0.1952 0.1922 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.83184364
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403273.06999234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31236097
PAW double counting = 61974.50761734 -60351.48825033
entropy T*S EENTRO = -0.02454760
eigenvalues EBANDS = -2297.95652692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76069450 eV
energy without entropy = -411.73614689 energy(sigma->0) = -411.75251196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15667
total energy-change (2. order) :-0.3244151E+00 (-0.4266454E-01)
number of electron 674.0000013 magnetization 5.5462804
augmentation part 199.9894207 magnetization 2.7521741
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.409368 electrons x Angstroem
Tr[quadrupol] -14436.467264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004903 eV
added-field ion interaction -15.664137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59725E+00 rms(broyden)= 0.59722E+00
rms(prec ) = 0.65923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
11.8331 2.7099 2.7099 2.1442 1.6430 1.6430 1.1420 1.1420 0.7181 0.7181
0.6684 0.6684 0.5888 0.5521 0.5521 0.3744 0.3744 0.1269 0.3649 0.3178
0.3048 0.2626 0.2523 0.2433 0.1691 0.1951 0.1923 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.98323153
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403317.46196841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05080120
PAW double counting = 61906.27215687 -60282.96288710
entropy T*S EENTRO = -0.00707011
eigenvalues EBANDS = -2244.08617434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08510960 eV
energy without entropy = -412.07803949 energy(sigma->0) = -412.08275290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15774
total energy-change (2. order) :-0.1193466E+01 (-0.4035318E-01)
number of electron 674.0000013 magnetization 2.8996875
augmentation part 199.9576833 magnetization 1.9625884
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.671132 electrons x Angstroem
Tr[quadrupol] -14439.711343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013177 eV
added-field ion interaction -15.668341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44710E+00 rms(broyden)= 0.44707E+00
rms(prec ) = 0.50060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
12.9308 2.6402 2.6402 2.1463 1.6886 1.6886 1.0675 1.0675 0.7182 0.7182
0.7165 0.7165 0.6607 0.5014 0.5014 0.3744 0.3744 0.1269 0.3666 0.3666
0.3028 0.3028 0.2648 0.2438 0.2528 0.1951 0.1923 0.1691 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.97075330
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403348.81481924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93399010
PAW double counting = 61801.39726213 -60177.79112099
entropy T*S EENTRO = 0.01119392
eigenvalues EBANDS = -2213.11263521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27857525 eV
energy without entropy = -413.28976917 energy(sigma->0) = -413.28230656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13040
total energy-change (2. order) :-0.5405109E+00 (-0.6501357E-02)
number of electron 674.0000013 magnetization 3.4358287
augmentation part 199.9867162 magnetization 3.2073378
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.731191 electrons x Angstroem
Tr[quadrupol] -14440.528974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015641 eV
added-field ion interaction -12.707313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45799E+00 rms(broyden)= 0.45799E+00
rms(prec ) = 0.52117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
13.1889 2.6164 2.6164 2.0446 1.7927 1.7927 0.9994 0.9994 0.8845 0.8845
0.7194 0.7194 0.6591 0.5464 0.5464 0.5312 0.3744 0.3744 0.4222 0.1269
0.3567 0.3117 0.2762 0.2624 0.2517 0.2432 0.1951 0.1923 0.1691 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.92931685
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403348.59234732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45992686
PAW double counting = 61789.43999529 -60165.87907762
entropy T*S EENTRO = 0.00507106
eigenvalues EBANDS = -2216.30877204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81908617 eV
energy without entropy = -413.82415723 energy(sigma->0) = -413.82077653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11698
total energy-change (2. order) :-0.8617410E-01 (-0.3123816E-02)
number of electron 674.0000013 magnetization 3.3824630
augmentation part 200.0159737 magnetization 3.0950556
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.712502 electrons x Angstroem
Tr[quadrupol] -14440.151473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014851 eV
added-field ion interaction -10.256677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42044E+00 rms(broyden)= 0.42043E+00
rms(prec ) = 0.48452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
14.5587 2.7202 2.7202 1.8753 1.8753 1.7777 1.0965 1.0965 1.0366 1.0366
0.7186 0.7186 0.5765 0.5765 0.5760 0.5760 0.5356 0.3744 0.3744 0.3635
0.1269 0.3195 0.3053 0.2628 0.2532 0.2432 0.2216 0.1691 0.1923 0.1950
0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.38074203
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403333.88154841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34211608
PAW double counting = 61840.58374541 -60217.39620339
entropy T*S EENTRO = 0.00391640
eigenvalues EBANDS = -2233.06482914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.90526027 eV
energy without entropy = -413.90917667 energy(sigma->0) = -413.90656574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12139
total energy-change (2. order) :-0.5189570E+00 (-0.4729366E-02)
number of electron 674.0000013 magnetization 1.6041020
augmentation part 200.0528916 magnetization 1.3492816
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.689620 electrons x Angstroem
Tr[quadrupol] -14439.763866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013913 eV
added-field ion interaction -7.869728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36661E+00 rms(broyden)= 0.36661E+00
rms(prec ) = 0.42224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
16.8933 2.6957 2.6957 2.0164 2.0164 1.5346 1.3002 1.3002 0.9442 0.9442
0.7179 0.7179 0.6502 0.6502 0.5917 0.5719 0.5719 0.3744 0.3744 0.3751
0.1269 0.3473 0.3080 0.2723 0.2649 0.2519 0.2436 0.1951 0.1923 0.1691
0.1883 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.76863009
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403315.77969377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68483000
PAW double counting = 61895.64383099 -60273.04158468
entropy T*S EENTRO = 0.00250638
eigenvalues EBANDS = -2252.82953707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42421732 eV
energy without entropy = -414.42672369 energy(sigma->0) = -414.42505278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12295
total energy-change (2. order) :-0.3540910E+00 (-0.4489200E-02)
number of electron 674.0000013 magnetization -0.0214837
augmentation part 200.0871258 magnetization 0.0474996
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.707686 electrons x Angstroem
Tr[quadrupol] -14439.962915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014651 eV
added-field ion interaction -8.075893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30091E+00 rms(broyden)= 0.30091E+00
rms(prec ) = 0.35074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
20.4283 2.5335 2.5335 2.1494 2.1494 1.5514 1.4760 1.4760 0.9624 0.9624
0.7181 0.7181 0.7384 0.7384 0.6431 0.5486 0.5486 0.3744 0.3744 0.4401
0.3626 0.1269 0.3152 0.3121 0.2637 0.2527 0.2453 0.2408 0.1951 0.1923
0.1881 0.1691 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.56172645
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403308.13133664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16448330
PAW double counting = 61899.04730242 -60276.75827686
entropy T*S EENTRO = 0.00520923
eigenvalues EBANDS = -2259.79421702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77830837 eV
energy without entropy = -414.78351759 energy(sigma->0) = -414.78004477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11825
total energy-change (2. order) :-0.4887383E+00 (-0.3140902E-02)
number of electron 674.0000013 magnetization 0.4835307
augmentation part 200.1093157 magnetization 0.8359304
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.721094 electrons x Angstroem
Tr[quadrupol] -14439.986113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015212 eV
added-field ion interaction -8.228906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25252E+00 rms(broyden)= 0.25252E+00
rms(prec ) = 0.29560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
21.6243 2.4676 2.4676 2.1977 2.1977 1.6225 1.5429 1.5429 0.9948 0.9948
0.7185 0.7185 0.7698 0.7698 0.6435 0.5266 0.5266 0.3744 0.3744 0.4301
0.4301 0.1269 0.3571 0.3181 0.3023 0.2629 0.2533 0.2432 0.2333 0.1951
0.1923 0.1879 0.1691 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.40815343
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403297.70492991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47923205
PAW double counting = 61898.04640968 -60275.96330274
entropy T*S EENTRO = 0.00556344
eigenvalues EBANDS = -2269.66497334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26704663 eV
energy without entropy = -415.27261008 energy(sigma->0) = -415.26890112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10439
total energy-change (2. order) :-0.3556461E+00 (-0.8256734E-03)
number of electron 674.0000013 magnetization 1.1600991
augmentation part 200.1007672 magnetization 1.3923890
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.677892 electrons x Angstroem
Tr[quadrupol] -14438.471931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013444 eV
added-field ion interaction -29.984112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21785E+00 rms(broyden)= 0.21785E+00
rms(prec ) = 0.26477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
21.8145 2.4876 2.4876 2.1779 2.1779 1.5953 1.5953 1.6721 1.0265 1.0265
0.7188 0.7188 0.8082 0.8082 0.5626 0.5626 0.6018 0.5560 0.5560 0.3744
0.3744 0.1269 0.3675 0.3456 0.3064 0.2863 0.2636 0.2518 0.2436 0.2321
0.1951 0.1923 0.1880 0.1691 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.65471472
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403287.60320482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03915797
PAW double counting = 61921.14531075 -60299.21575644
entropy T*S EENTRO = 0.00393666
eigenvalues EBANDS = -2257.77365233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62269275 eV
energy without entropy = -415.62662941 energy(sigma->0) = -415.62400497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10579
total energy-change (2. order) :-0.2355905E+00 (-0.7099590E-03)
number of electron 674.0000013 magnetization 1.7161591
augmentation part 200.1045336 magnetization 1.7877007
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.637398 electrons x Angstroem
Tr[quadrupol] -14437.376848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011886 eV
added-field ion interaction -37.701785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18872E+00 rms(broyden)= 0.18872E+00
rms(prec ) = 0.22792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
21.8902 2.4930 2.4930 2.0659 2.0659 1.8399 1.6474 1.6474 1.0584 1.0584
0.7186 0.7186 0.8616 0.8616 0.6135 0.6135 0.5853 0.5853 0.5816 0.3744
0.3744 0.3746 0.3511 0.1269 0.3065 0.2942 0.2639 0.2496 0.2496 0.2415
0.2291 0.1950 0.1923 0.1879 0.1691 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.93860073
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403272.52150300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71568195
PAW double counting = 61935.95011734 -60314.12986775
entropy T*S EENTRO = 0.00227543
eigenvalues EBANDS = -2264.94038870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85828325 eV
energy without entropy = -415.86055868 energy(sigma->0) = -415.85904173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10989
total energy-change (2. order) :-0.1301821E+00 (-0.8160296E-03)
number of electron 674.0000013 magnetization 1.7068476
augmentation part 200.1186209 magnetization 1.6224314
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.599714 electrons x Angstroem
Tr[quadrupol] -14436.357982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010522 eV
added-field ion interaction -39.051387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14848E+00 rms(broyden)= 0.14848E+00
rms(prec ) = 0.17051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
21.9366 2.4800 2.4800 2.0408 1.9702 1.9702 1.6650 1.6650 1.0899 1.0899
0.8901 0.8901 0.7184 0.7184 0.6550 0.6550 0.5809 0.5550 0.5550 0.3744
0.3744 0.1269 0.3815 0.3337 0.3248 0.3248 0.3047 0.2630 0.2531 0.2431
0.2322 0.1691 0.1950 0.1923 0.1881 0.2066 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.59036196
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403250.41187388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46243946
PAW double counting = 61945.35170896 -60323.63686710
entropy T*S EENTRO = 0.00168944
eigenvalues EBANDS = -2285.47272490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98846531 eV
energy without entropy = -415.99015475 energy(sigma->0) = -415.98902846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10407
total energy-change (2. order) :-0.1060095E+00 (-0.2869258E-03)
number of electron 674.0000013 magnetization 1.6533524
augmentation part 200.1308776 magnetization 1.5481768
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.577208 electrons x Angstroem
Tr[quadrupol] -14435.858131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009747 eV
added-field ion interaction -39.308052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13112E+00 rms(broyden)= 0.13112E+00
rms(prec ) = 0.14944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
21.9298 2.4558 2.4558 2.2107 2.0037 2.0037 1.6551 1.6551 1.1605 1.1605
0.9498 0.9498 0.7182 0.7182 0.7186 0.7186 0.5727 0.5328 0.5328 0.5027
0.3744 0.3744 0.3847 0.3678 0.1269 0.3153 0.3047 0.2621 0.2621 0.2505
0.2437 0.2312 0.1951 0.1923 0.1880 0.1691 0.1642 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.33447224
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403238.35802476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29358852
PAW double counting = 61945.60398381 -60323.92608223
entropy T*S EENTRO = 0.00157763
eigenvalues EBANDS = -2297.17079077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09447481 eV
energy without entropy = -416.09605244 energy(sigma->0) = -416.09500069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) :-0.9683040E-01 (-0.6209753E-03)
number of electron 674.0000013 magnetization 1.6497855
augmentation part 200.1546979 magnetization 1.5092820
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.528851 electrons x Angstroem
Tr[quadrupol] -14434.993634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008182 eV
added-field ion interaction -36.014898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99022E-01 rms(broyden)= 0.99021E-01
rms(prec ) = 0.11147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
21.8452 2.4278 2.4278 2.2686 2.2686 2.0871 1.8436 1.8436 1.3037 1.3037
0.9835 0.9835 0.7184 0.7184 0.7325 0.7325 0.5591 0.5591 0.5780 0.5551
0.5551 0.3744 0.3744 0.1269 0.3722 0.3503 0.3076 0.2981 0.2635 0.2535
0.2432 0.2465 0.2299 0.1950 0.1923 0.1880 0.1691 0.1642 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.62919047
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403212.98282900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07867241
PAW double counting = 61948.30257003 -60326.70250746
entropy T*S EENTRO = 0.00152910
eigenvalues EBANDS = -2325.64473152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19130521 eV
energy without entropy = -416.19283431 energy(sigma->0) = -416.19181491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11973
total energy-change (2. order) :-0.1068506E+00 (-0.7588546E-03)
number of electron 674.0000013 magnetization 1.5370192
augmentation part 200.1803349 magnetization 1.3500662
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.460875 electrons x Angstroem
Tr[quadrupol] -14433.996362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006214 eV
added-field ion interaction -28.635596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76883E-01 rms(broyden)= 0.76881E-01
rms(prec ) = 0.87637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
21.9147 2.4244 2.4244 2.4761 2.4761 2.2936 2.2936 1.5508 1.2966 1.2966
1.0143 1.0143 0.7184 0.7184 0.7418 0.7418 0.6169 0.6169 0.5670 0.5670
0.5875 0.3744 0.3744 0.4048 0.1269 0.3566 0.3485 0.3084 0.2940 0.2634
0.2526 0.2433 0.2446 0.2287 0.1950 0.1923 0.1880 0.1691 0.1643 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.01046107
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403180.87868789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84944679
PAW double counting = 61957.64253610 -60336.14757575
entropy T*S EENTRO = 0.00154724
eigenvalues EBANDS = -2364.90268411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29815579 eV
energy without entropy = -416.29970303 energy(sigma->0) = -416.29867154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11665
total energy-change (2. order) :-0.5589913E-01 (-0.5361509E-03)
number of electron 674.0000013 magnetization 0.9458290
augmentation part 200.1979690 magnetization 0.7531573
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.397262 electrons x Angstroem
Tr[quadrupol] -14433.015235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004617 eV
added-field ion interaction -23.497834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64704E-01 rms(broyden)= 0.64702E-01
rms(prec ) = 0.75033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
22.3843 3.9484 2.4490 2.4490 2.5498 2.2019 2.2019 1.2972 1.2972 1.3257
0.9850 0.9850 0.7184 0.7184 0.8919 0.8919 0.7361 0.7361 0.5568 0.5568
0.5935 0.5592 0.3744 0.3744 0.1269 0.3742 0.3543 0.3131 0.3075 0.2943
0.2634 0.2526 0.2440 0.2425 0.2291 0.1950 0.1923 0.1880 0.1691 0.1642
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.14982028
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403153.23792388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70189510
PAW double counting = 61971.85070967 -60350.48092950
entropy T*S EENTRO = 0.00136850
eigenvalues EBANDS = -2397.46579584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35405492 eV
energy without entropy = -416.35542342 energy(sigma->0) = -416.35451109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12501
total energy-change (2. order) :-0.9421013E-01 (-0.9854135E-03)
number of electron 674.0000013 magnetization 0.2187579
augmentation part 200.2231015 magnetization 0.1187271
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.327046 electrons x Angstroem
Tr[quadrupol] -14431.786378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003129 eV
added-field ion interaction -17.393049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42308E-01 rms(broyden)= 0.42304E-01
rms(prec ) = 0.45139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
22.9992 5.1441 2.4657 2.4657 2.4613 2.1832 2.1832 1.3522 1.3522 1.3500
1.3500 0.9645 0.9645 0.7184 0.7184 0.7412 0.7412 0.7225 0.6287 0.5606
0.5606 0.5646 0.3744 0.3744 0.4326 0.1269 0.3654 0.3544 0.3059 0.3059
0.2892 0.2634 0.2525 0.2438 0.2421 0.2292 0.1950 0.1923 0.1880 0.1691
0.1642 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.25609257
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403118.13941947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49362730
PAW double counting = 61986.27920768 -60365.06504094
entropy T*S EENTRO = 0.00055142
eigenvalues EBANDS = -2438.40008434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44826505 eV
energy without entropy = -416.44881647 energy(sigma->0) = -416.44844886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11668
total energy-change (2. order) :-0.9833003E-01 (-0.6095354E-03)
number of electron 674.0000013 magnetization -0.0900718
augmentation part 200.2391444 magnetization -0.0554575
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.284596 electrons x Angstroem
Tr[quadrupol] -14431.018828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002369 eV
added-field ion interaction -13.437191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36641E-01 rms(broyden)= 0.36639E-01
rms(prec ) = 0.38109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
23.3188 5.8011 2.4674 2.4674 2.6373 2.2286 2.2286 1.3960 1.3960 1.4119
1.4119 0.9729 0.9729 0.7184 0.7184 0.6969 0.6969 0.6828 0.6828 0.5590
0.5590 0.6026 0.6026 0.3744 0.3744 0.1269 0.3783 0.3506 0.3475 0.3063
0.2983 0.2823 0.2634 0.2525 0.2439 0.2423 0.2291 0.1950 0.1923 0.1880
0.1691 0.1642 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.21271012
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403096.52660273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33915992
PAW double counting = 61991.40342865 -60370.25759104
entropy T*S EENTRO = 0.00057267
eigenvalues EBANDS = -2463.84507343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54659508 eV
energy without entropy = -416.54716776 energy(sigma->0) = -416.54678598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.5432358E-01 (-0.3493273E-03)
number of electron 674.0000013 magnetization -0.0233628
augmentation part 200.2422399 magnetization 0.0688869
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.255187 electrons x Angstroem
Tr[quadrupol] -14430.447900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001905 eV
added-field ion interaction -11.287269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36139E-01 rms(broyden)= 0.36138E-01
rms(prec ) = 0.37518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
23.3127 6.6098 2.8746 2.4635 2.4635 2.2726 2.2726 1.4159 1.4159 1.4576
1.4576 0.9844 0.9844 0.7184 0.7184 0.8162 0.8162 0.6994 0.6994 0.5531
0.5531 0.6224 0.5790 0.5169 0.3744 0.3744 0.1269 0.3713 0.3541 0.3212
0.3096 0.2943 0.2716 0.2633 0.2525 0.2438 0.2422 0.2291 0.1950 0.1923
0.1880 0.1691 0.1642 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.36309674
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403084.42143218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27849526
PAW double counting = 61996.73499721 -60375.60905347
entropy T*S EENTRO = 0.00082893
eigenvalues EBANDS = -2478.07465190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60091866 eV
energy without entropy = -416.60174759 energy(sigma->0) = -416.60119497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11594
total energy-change (2. order) :-0.7033420E-01 (-0.3943757E-03)
number of electron 674.0000013 magnetization -0.2162377
augmentation part 200.2388136 magnetization -0.1479415
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.225834 electrons x Angstroem
Tr[quadrupol] -14429.835971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001492 eV
added-field ion interaction -9.315152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31410E-01 rms(broyden)= 0.31410E-01
rms(prec ) = 0.33080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
23.5288 4.5708 2.2974 2.2974 2.9291 1.9602 1.9602 2.0289 1.1094 1.1094
0.9031 0.9031 0.8984 0.8984 0.6814 0.6814 0.5354 0.5354 0.5597 0.5597
0.3755 0.3755 0.1272 0.3897 0.3533 0.3533 0.3058 0.3058 0.2933 0.1644
0.1676 0.1690 0.1884 0.1921 0.1950 0.2294 0.2599 0.2541 0.2428 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.33562642
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403073.20961688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21129534
PAW double counting = 62003.27986865 -60382.16071519
entropy T*S EENTRO = 0.00067638
eigenvalues EBANDS = -2491.25518834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67125287 eV
energy without entropy = -416.67192924 energy(sigma->0) = -416.67147833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11851
total energy-change (2. order) :-0.2668627E-01 (-0.3918502E-03)
number of electron 674.0000013 magnetization 0.0497872
augmentation part 200.2255430 magnetization 0.1556263
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.255116 electrons x Angstroem
Tr[quadrupol] -14430.157595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001904 eV
added-field ion interaction -9.761797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31593E-01 rms(broyden)= 0.31592E-01
rms(prec ) = 0.39260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4249
23.1910 6.4085 2.9943 2.3082 2.3082 2.0097 2.0097 1.7960 1.1967 1.1967
0.9272 0.9272 0.9459 0.9459 0.6626 0.6626 0.5376 0.5376 0.5962 0.5962
0.5257 0.3777 0.3777 0.1268 0.3681 0.3486 0.3421 0.3071 0.2989 0.2888
0.1644 0.1676 0.1690 0.1884 0.1921 0.1950 0.2295 0.2426 0.2456 0.2540
0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.88857011
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403083.72075633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25332308
PAW double counting = 61988.58328006 -60367.31439917
entropy T*S EENTRO = 0.00124224
eigenvalues EBANDS = -2480.51599987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69793914 eV
energy without entropy = -416.69918137 energy(sigma->0) = -416.69835322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11340
total energy-change (2. order) :-0.5563047E-01 (-0.2216924E-03)
number of electron 674.0000013 magnetization 0.2542729
augmentation part 200.2156937 magnetization 0.2857354
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.245611 electrons x Angstroem
Tr[quadrupol] -14429.819578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001765 eV
added-field ion interaction -9.398092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19824E-01 rms(broyden)= 0.19824E-01
rms(prec ) = 0.24884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
22.8676 8.1629 2.9630 2.3305 2.3305 2.0163 2.0163 1.8315 1.3154 1.3154
0.9465 0.9465 0.9369 0.9369 0.6753 0.6753 0.6593 0.6593 0.5365 0.5365
0.5361 0.3773 0.3773 0.3901 0.1325 0.3637 0.3509 0.3152 0.3113 0.1644
0.1677 0.1689 0.1885 0.1921 0.1950 0.2948 0.2787 0.2295 0.2540 0.2422
0.2466 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.25241371
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403078.87280249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19822735
PAW double counting = 61989.92318890 -60368.63015031
entropy T*S EENTRO = 0.00082175
eigenvalues EBANDS = -2485.75206927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75356960 eV
energy without entropy = -416.75439136 energy(sigma->0) = -416.75384352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11551
total energy-change (2. order) :-0.4271202E-01 (-0.2041527E-03)
number of electron 674.0000013 magnetization 0.1715467
augmentation part 200.2087548 magnetization 0.1400477
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.246491 electrons x Angstroem
Tr[quadrupol] -14429.643329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001777 eV
added-field ion interaction -8.696361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15350E-01 rms(broyden)= 0.15349E-01
rms(prec ) = 0.16684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
22.9332 9.7359 2.8810 2.3142 2.3142 2.1680 1.9996 1.9996 1.5465 1.5465
0.9529 0.9529 0.9471 0.9471 0.6699 0.6699 0.7383 0.7383 0.5442 0.5442
0.5412 0.5412 0.3617 0.3617 0.1419 0.3781 0.3516 0.3516 0.1644 0.1680
0.1687 0.1885 0.1921 0.1950 0.3109 0.3074 0.2949 0.2743 0.2295 0.2540
0.2421 0.2450 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.95413221
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403076.24343767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15251879
PAW double counting = 61989.19171438 -60367.88225938
entropy T*S EENTRO = 0.00053883
eigenvalues EBANDS = -2489.09628954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79628163 eV
energy without entropy = -416.79682046 energy(sigma->0) = -416.79646124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10933
total energy-change (2. order) :-0.4974650E-01 (-0.9886449E-04)
number of electron 674.0000013 magnetization 0.0546877
augmentation part 200.2118199 magnetization 0.0250007
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.254591 electrons x Angstroem
Tr[quadrupol] -14429.577412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001896 eV
added-field ion interaction -8.982113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10449E-01 rms(broyden)= 0.10449E-01
rms(prec ) = 0.11413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4882
23.1070 10.4721 2.8585 2.3037 2.3037 2.3466 2.0368 2.0368 1.6268 1.6268
0.9543 0.9543 0.9667 0.9667 0.7674 0.7674 0.6645 0.6645 0.5393 0.5393
0.5672 0.5672 0.3685 0.3685 0.4078 0.3705 0.3529 0.3529 0.1475 0.3091
0.3091 0.1643 0.1684 0.1685 0.1887 0.1921 0.1950 0.2941 0.2717 0.2295
0.2540 0.2456 0.2416 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.66826172
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403074.85414609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09150421
PAW double counting = 61985.11494283 -60363.80485802
entropy T*S EENTRO = 0.00054721
eigenvalues EBANDS = -2490.18908073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84602812 eV
energy without entropy = -416.84657533 energy(sigma->0) = -416.84621053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10726
total energy-change (2. order) :-0.3282162E-01 (-0.4293977E-04)
number of electron 674.0000013 magnetization -0.0372003
augmentation part 200.2144462 magnetization -0.0463878
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.264391 electrons x Angstroem
Tr[quadrupol] -14429.638815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002045 eV
added-field ion interaction -8.539025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66464E-02 rms(broyden)= 0.66459E-02
rms(prec ) = 0.77619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
19.0314 7.7073 2.4235 2.4235 2.4886 2.2832 2.0163 1.4416 1.4416 1.0396
1.0396 0.7487 0.7487 0.7269 0.6439 0.5903 0.5903 0.5064 0.5064 0.4633
0.4483 0.3698 0.3530 0.3530 0.1641 0.1641 0.1683 0.1773 0.1876 0.2061
0.1948 0.3239 0.3028 0.2946 0.2872 0.2705 0.2285 0.2525 0.2396 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11120138
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403075.08811343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05430520
PAW double counting = 61983.19478604 -60361.89100016
entropy T*S EENTRO = 0.00061451
eigenvalues EBANDS = -2490.38744405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87884975 eV
energy without entropy = -416.87946426 energy(sigma->0) = -416.87905459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) :-0.1326391E-01 (-0.1916589E-04)
number of electron 674.0000013 magnetization -0.0319587
augmentation part 200.2145138 magnetization -0.0185024
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.277895 electrons x Angstroem
Tr[quadrupol] -14429.801810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002259 eV
added-field ion interaction -8.146050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83400E-02 rms(broyden)= 0.83395E-02
rms(prec ) = 0.10762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
19.1039 8.2004 2.4380 2.4380 2.4341 2.2418 2.2418 1.4124 1.4124 1.1246
1.1246 0.7239 0.7239 0.6947 0.6947 0.6480 0.6480 0.5122 0.5122 0.4929
0.4929 0.4489 0.3638 0.3529 0.3529 0.1640 0.1640 0.1682 0.1766 0.1877
0.1948 0.2056 0.3133 0.2938 0.2938 0.2871 0.2702 0.2286 0.2526 0.2396
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.50396168
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403077.62307375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04619079
PAW double counting = 61983.29282351 -60361.99639664
entropy T*S EENTRO = 0.00069385
eigenvalues EBANDS = -2488.24311384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89211366 eV
energy without entropy = -416.89280751 energy(sigma->0) = -416.89234494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9766
total energy-change (2. order) :-0.1895341E-01 (-0.1733818E-04)
number of electron 674.0000013 magnetization -0.0271626
augmentation part 200.2136552 magnetization -0.0158283
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.281634 electrons x Angstroem
Tr[quadrupol] -14429.804504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002320 eV
added-field ion interaction -8.255633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54649E-02 rms(broyden)= 0.54646E-02
rms(prec ) = 0.71072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
19.3582 8.6692 2.4417 2.4417 2.5062 2.5062 2.1877 1.5587 1.5587 1.2159
1.2159 0.9220 0.7357 0.7357 0.7294 0.5735 0.5735 0.6136 0.5284 0.5026
0.5026 0.4471 0.3818 0.3552 0.3552 0.3421 0.1640 0.1640 0.1682 0.1764
0.1877 0.2049 0.1948 0.3096 0.2963 0.2875 0.2787 0.2285 0.2684 0.2528
0.2396 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.39431719
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403078.05430140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03020787
PAW double counting = 61983.86096068 -60362.56794570
entropy T*S EENTRO = 0.00071959
eigenvalues EBANDS = -2487.70182605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91106707 eV
energy without entropy = -416.91178666 energy(sigma->0) = -416.91130693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.1248362E-01 (-0.1887374E-04)
number of electron 674.0000013 magnetization -0.0264069
augmentation part 200.2127941 magnetization -0.0176450
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.289473 electrons x Angstroem
Tr[quadrupol] -14429.550809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002451 eV
added-field ion interaction -14.531132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35395E-02 rms(broyden)= 0.35390E-02
rms(prec ) = 0.39924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
19.3648 9.0913 2.4373 2.4373 2.7968 2.6284 2.1017 1.6619 1.6619 1.1781
1.1781 1.0452 0.7513 0.7513 0.7320 0.5967 0.5967 0.6077 0.5383 0.5383
0.5281 0.4519 0.4343 0.3652 0.3522 0.3522 0.3306 0.1591 0.1638 0.1683
0.1702 0.2047 0.1948 0.1874 0.3052 0.2946 0.2883 0.2284 0.2725 0.2399
0.2437 0.2588 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.11868759
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403079.61814993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02189204
PAW double counting = 61984.18279803 -60362.89352309
entropy T*S EENTRO = 0.00073388
eigenvalues EBANDS = -2479.86278995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92355069 eV
energy without entropy = -416.92428457 energy(sigma->0) = -416.92379532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8906
total energy-change (2. order) :-0.3142213E-02 (-0.6430235E-05)
number of electron 674.0000013 magnetization -0.0152233
augmentation part 200.2126253 magnetization -0.0075646
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.295461 electrons x Angstroem
Tr[quadrupol] -14429.511990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002554 eV
added-field ion interaction -16.594834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25957E-02 rms(broyden)= 0.25953E-02
rms(prec ) = 0.28415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
19.4036 9.6163 3.1350 2.4215 2.4215 2.5420 2.0657 1.7062 1.7062 1.2203
1.0962 1.0962 0.7284 0.7284 0.7222 0.6815 0.6815 0.5887 0.5887 0.6104
0.5240 0.4884 0.4433 0.1492 0.3945 0.3528 0.3528 0.3608 0.1639 0.1682
0.1689 0.1877 0.1950 0.2054 0.3139 0.3005 0.2942 0.2884 0.2282 0.2714
0.2399 0.2437 0.2523 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.05488257
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403080.98482055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02126593
PAW double counting = 61983.77639604 -60362.48698516
entropy T*S EENTRO = 0.00072317
eigenvalues EBANDS = -2476.43495566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92669291 eV
energy without entropy = -416.92741608 energy(sigma->0) = -416.92693396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7913
total energy-change (2. order) :-0.1209503E-02 (-0.3164811E-05)
number of electron 674.0000013 magnetization -0.0141083
augmentation part 200.2124417 magnetization -0.0098878
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.299230 electrons x Angstroem
Tr[quadrupol] -14429.551747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002619 eV
added-field ion interaction -16.806512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18199E-02 rms(broyden)= 0.18195E-02
rms(prec ) = 0.21116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
13.4035 5.2446 2.9687 2.5793 2.0072 2.0072 2.1967 1.5351 1.5351 1.0854
0.9988 0.6352 0.6352 0.7117 0.7117 0.7163 0.7163 0.6022 0.5265 0.5265
0.0961 0.4700 0.3801 0.1642 0.1692 0.1674 0.1869 0.1976 0.3443 0.3443
0.3366 0.3117 0.2913 0.2890 0.2293 0.2717 0.2551 0.2487 0.2442 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.84313962
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403082.06924805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02216750
PAW double counting = 61983.19605838 -60361.90347111
entropy T*S EENTRO = 0.00070355
eigenvalues EBANDS = -2475.14405304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92790241 eV
energy without entropy = -416.92860596 energy(sigma->0) = -416.92813693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7059
total energy-change (2. order) :-0.5649946E-03 (-0.1760609E-05)
number of electron 674.0000013 magnetization -0.0059990
augmentation part 200.2124450 magnetization -0.0028569
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.302528 electrons x Angstroem
Tr[quadrupol] -14429.595153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002677 eV
added-field ion interaction -16.991736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16530E-02 rms(broyden)= 0.16526E-02
rms(prec ) = 0.19064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
13.3458 6.3566 3.0010 2.5403 1.9641 1.9641 2.1920 1.6506 1.6506 1.2774
0.9995 0.6582 0.6582 0.6960 0.6960 0.7603 0.7197 0.5946 0.5389 0.5389
0.0939 0.4761 0.3998 0.1642 0.1692 0.1674 0.1870 0.1976 0.3548 0.3471
0.3380 0.3380 0.3073 0.2914 0.2291 0.2814 0.2714 0.2549 0.2412 0.2441
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.65785754
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403083.10497258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02306557
PAW double counting = 61982.88463703 -60361.59102313
entropy T*S EENTRO = 0.00069407
eigenvalues EBANDS = -2473.92552664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92846740 eV
energy without entropy = -416.92916147 energy(sigma->0) = -416.92869876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6875
total energy-change (2. order) :-0.4348886E-03 (-0.1248408E-05)
number of electron 674.0000013 magnetization 0.0002008
augmentation part 200.2124833 magnetization 0.0012303
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.304417 electrons x Angstroem
Tr[quadrupol] -14429.617664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002711 eV
added-field ion interaction -17.097830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10383E-02 rms(broyden)= 0.10377E-02
rms(prec ) = 0.12384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2022
13.3349 7.6101 2.9987 2.5769 1.9324 1.9324 2.1492 1.7368 1.7368 1.3584
1.0812 0.8644 0.6615 0.6615 0.6777 0.6777 0.6535 0.6535 0.6245 0.5698
0.0936 0.4956 0.4416 0.3872 0.1642 0.1692 0.1673 0.1870 0.1977 0.3480
0.3480 0.3372 0.3186 0.3004 0.2911 0.2276 0.2729 0.2693 0.2527 0.2417
0.2438 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.55172993
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403083.67500770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02372731
PAW double counting = 61982.67475871 -60361.37943044
entropy T*S EENTRO = 0.00069890
eigenvalues EBANDS = -2473.25217975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92890229 eV
energy without entropy = -416.92960119 energy(sigma->0) = -416.92913526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6250
total energy-change (2. order) :-0.2711036E-03 (-0.7940141E-06)
number of electron 674.0000013 magnetization 0.0138665
augmentation part 200.2125572 magnetization 0.0134935
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.305385 electrons x Angstroem
Tr[quadrupol] -14429.629484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002728 eV
added-field ion interaction -17.152223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74217E-03 rms(broyden)= 0.74145E-03
rms(prec ) = 0.88452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
13.3838 7.6753 3.0046 2.0971 2.0971 2.6079 2.1440 1.7565 1.7565 1.7068
1.1026 0.6793 0.6793 0.6630 0.6630 0.8062 0.8123 0.6722 0.6283 0.6283
0.5426 0.0945 0.4858 0.3878 0.1642 0.1689 0.1675 0.1871 0.1971 0.3536
0.3518 0.2146 0.3301 0.3213 0.3096 0.2971 0.2830 0.2714 0.2569 0.2372
0.2406 0.2470 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.49731911
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403083.97424901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02400965
PAW double counting = 61982.63724715 -60361.34140317
entropy T*S EENTRO = 0.00070075
eigenvalues EBANDS = -2472.89959863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92917340 eV
energy without entropy = -416.92987414 energy(sigma->0) = -416.92940698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6699
total energy-change (2. order) :-0.2694560E-03 (-0.7722852E-06)
number of electron 674.0000013 magnetization 0.0109608
augmentation part 200.2128056 magnetization 0.0075880
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.305668 electrons x Angstroem
Tr[quadrupol] -14429.634961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002733 eV
added-field ion interaction -17.168086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78155E-03 rms(broyden)= 0.78086E-03
rms(prec ) = 0.82010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
13.2059 7.6292 3.1968 2.2354 2.2354 2.6042 2.0630 2.0630 1.6990 1.6990
1.1108 1.1108 0.6687 0.6687 0.8454 0.6678 0.6678 0.7008 0.6146 0.5648
0.5648 0.4750 0.4750 0.1109 0.3848 0.1679 0.1679 0.1642 0.1865 0.1960
0.3521 0.3521 0.3315 0.3159 0.2165 0.3068 0.2960 0.2827 0.2712 0.2569
0.2331 0.2408 0.2470 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.48145113
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403084.11362698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02399611
PAW double counting = 61982.52182948 -60361.22501478
entropy T*S EENTRO = 0.00070687
eigenvalues EBANDS = -2472.74558542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92944285 eV
energy without entropy = -416.93014972 energy(sigma->0) = -416.92967847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4118
total energy-change (2. order) :-0.7813943E-04 (-0.1560315E-06)
number of electron 674.0000013 magnetization 0.0050618
augmentation part 200.2127733 magnetization 0.0022806
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.306515 electrons x Angstroem
Tr[quadrupol] -14429.604600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002749 eV
added-field ion interaction -18.130215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62158E-03 rms(broyden)= 0.62076E-03
rms(prec ) = 0.68005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
10.7112 6.4238 2.9975 2.2831 2.2831 2.3708 2.3708 1.6656 1.6656 1.4058
1.0550 1.0550 0.7981 0.6214 0.6214 0.6572 0.5704 0.5704 0.5563 0.4846
0.4846 0.0996 0.3887 0.3747 0.3573 0.1642 0.1673 0.1878 0.1878 0.3142
0.3142 0.3057 0.2203 0.2845 0.2795 0.2711 0.2301 0.2477 0.2399 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.51930691
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403084.45147830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02437659
PAW double counting = 61982.46615767 -60361.16901108
entropy T*S EENTRO = 0.00070229
eigenvalues EBANDS = -2471.44637582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92952099 eV
energy without entropy = -416.93022329 energy(sigma->0) = -416.92975509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3710
total energy-change (2. order) :-0.7025411E-04 (-0.9019311E-07)
number of electron 674.0000013 magnetization -0.0000932
augmentation part 200.2127032 magnetization -0.0014031
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.307131 electrons x Angstroem
Tr[quadrupol] -14429.614564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002760 eV
added-field ion interaction -18.166614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44976E-03 rms(broyden)= 0.44863E-03
rms(prec ) = 0.53241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
11.5768 6.9587 3.6228 2.0536 2.0536 2.4737 2.3632 1.7025 1.7025 1.5739
1.0512 1.0512 0.6126 0.6126 0.7964 0.6856 0.6856 0.5915 0.5644 0.5644
0.0994 0.4578 0.3881 0.3881 0.1641 0.1674 0.1877 0.1877 0.3587 0.3385
0.2185 0.3124 0.3124 0.3042 0.2846 0.2799 0.2711 0.2292 0.2392 0.2478
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.48289766
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403084.68178873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02468623
PAW double counting = 61982.48809767 -60361.19119927
entropy T*S EENTRO = 0.00070223
eigenvalues EBANDS = -2471.17978779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92959124 eV
energy without entropy = -416.93029348 energy(sigma->0) = -416.92982532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4693
total energy-change (2. order) :-0.9005031E-04 (-0.1782884E-06)
number of electron 674.0000013 magnetization -0.0010527
augmentation part 200.2127450 magnetization -0.0011738
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.307701 electrons x Angstroem
Tr[quadrupol] -14429.574872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002770 eV
added-field ion interaction -19.118441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33053E-03 rms(broyden)= 0.32899E-03
rms(prec ) = 0.41759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
11.9039 6.9415 3.6504 2.0928 2.0928 2.4737 2.3576 1.7734 1.7734 1.5789
1.0655 1.0017 0.9215 0.6156 0.6156 0.8185 0.6586 0.5938 0.5938 0.5727
0.4780 0.4780 0.0999 0.3878 0.3878 0.3564 0.1643 0.1675 0.1871 0.1871
0.2102 0.3151 0.3151 0.3052 0.2284 0.2906 0.2839 0.2810 0.2710 0.2392
0.2475 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.53106033
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403084.82037442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02465066
PAW double counting = 61982.44033767 -60361.14350393
entropy T*S EENTRO = 0.00070636
eigenvalues EBANDS = -2470.08935872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92968130 eV
energy without entropy = -416.93038765 energy(sigma->0) = -416.92991675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3785
total energy-change (2. order) :-0.5684688E-04 (-0.1204671E-06)
number of electron 674.0000013 magnetization 0.0001498
augmentation part 200.2127323 magnetization 0.0002583
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.308028 electrons x Angstroem
Tr[quadrupol] -14429.530929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002776 eV
added-field ion interaction -20.057760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28980E-03 rms(broyden)= 0.28805E-03
rms(prec ) = 0.36752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
11.8753 6.9264 3.7056 2.0487 2.0487 2.4642 2.3534 1.9782 1.9782 1.5772
1.2813 0.9732 0.9732 0.6102 0.6102 0.8086 0.6456 0.6060 0.6060 0.5583
0.5583 0.5026 0.0988 0.3905 0.3905 0.1641 0.1675 0.1825 0.1878 0.1928
0.3563 0.3428 0.3149 0.3149 0.3048 0.2279 0.2855 0.2820 0.2717 0.2606
0.2377 0.2471 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.59173532
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403084.88772093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02467002
PAW double counting = 61982.43811608 -60361.14130282
entropy T*S EENTRO = 0.00070598
eigenvalues EBANDS = -2469.08274254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92973814 eV
energy without entropy = -416.93044412 energy(sigma->0) = -416.92997347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4421
total energy-change (2. order) :-0.3055503E-04 (-0.1407807E-06)
number of electron 674.0000013 magnetization 0.0007495
augmentation part 200.2126994 magnetization 0.0006058
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.306890 electrons x Angstroem
Tr[quadrupol] -14430.138776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002755 eV
added-field ion interaction -8.080335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10626E-02 rms(broyden)= 0.10621E-02
rms(prec ) = 0.15498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
11.8606 7.5964 3.6968 2.7976 2.0085 2.0085 2.4069 2.1219 1.9260 1.7134
1.2631 0.9903 0.9903 0.6157 0.6157 0.8363 0.0228 0.6775 0.6551 0.5993
0.5898 0.5898 0.4942 0.4942 0.3880 0.3880 0.3563 0.1641 0.1670 0.1825
0.1884 0.1934 0.3315 0.3157 0.3157 0.3049 0.2254 0.2837 0.2837 0.2373
0.2434 0.2472 0.2575 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.56918095
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403084.97483702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02478817
PAW double counting = 61982.45031308 -60361.15350723
entropy T*S EENTRO = 0.00071593
eigenvalues EBANDS = -2480.97322332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92976870 eV
energy without entropy = -416.93048463 energy(sigma->0) = -416.93000734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.9134463E-05 (-0.3079706E-07)
number of electron 674.0000013 magnetization 0.0007495
augmentation part 200.2126994 magnetization 0.0006058
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.306789 electrons x Angstroem
Tr[quadrupol] -14430.418657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002753 eV
added-field ion interaction -2.585641 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06387643
Ewald energy TEWEN = 353125.17616744
-Hartree energ DENC = -403084.98626250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02475122
PAW double counting = 61982.42380309 -60361.12685806
entropy T*S EENTRO = 0.00071309
eigenvalues EBANDS = -2486.45660185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92977783 eV
energy without entropy = -416.93049092 energy(sigma->0) = -416.93001553
--------------------------------------------------------------------------------------------------------
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 -73.7526 2 -73.7466 3 -73.7567 4 -73.7428 5 -73.7518
6 -73.7379 7 -73.7505 8 -73.7442 9 -73.7496 10 -73.7477
11 -73.7523 12 -73.7513 13 -73.7452 14 -73.7438 15 -73.7496
16 -73.7433 17 -74.2749 18 -74.2692 19 -74.2724 20 -74.2656
21 -74.2634 22 -74.2693 23 -74.2608 24 -74.2709 25 -74.2716
26 -74.2701 27 -74.2639 28 -74.2693 29 -74.2728 30 -74.2787
31 -74.2599 32 -74.2828 33 -74.3092 34 -74.2656 35 -74.3033
36 -74.2819 37 -74.2626 38 -74.2736 39 -74.2676 40 -74.2789
41 -74.2663 42 -74.2736 43 -74.2680 44 -74.2622 45 -74.2528
46 -74.2728 47 -74.2923 48 -74.2623 49 -73.9188 50 -73.7322
51 -73.8130 52 -73.7342 53 -73.7765 54 -73.7657 55 -73.7658
56 -73.7796 57 -73.7481 58 -73.7601 59 -73.7720 60 -73.7524
61 -73.7901 62 -73.7192 63 -73.7804 64 -73.7836 65 -41.1352
66 -40.9095 67 -39.8952 68 -40.1288 69 -77.5909 70 -76.4306
71 -76.9811 72 -76.9937 73 -95.1454
E-fermi : -0.1025 XC(G=0): -5.1585 alpha+bet : -5.3876
Fermi energy: -0.1024894000
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9609 1.00000
2 -22.1619 1.00000
3 -21.5801 1.00000
4 -20.9349 1.00000
5 -10.7964 1.00000
6 -10.0808 1.00000
7 -9.7069 1.00000
8 -8.9480 1.00000
9 -8.3491 1.00000
10 -7.8933 1.00000
11 -7.8722 1.00000
12 -7.8680 1.00000
13 -7.8619 1.00000
14 -7.8605 1.00000
15 -7.8593 1.00000
16 -7.7265 1.00000
17 -7.2357 1.00000
18 -7.1789 1.00000
19 -7.0869 1.00000
20 -7.0571 1.00000
21 -6.9405 1.00000
22 -6.9387 1.00000
23 -6.9341 1.00000
24 -6.8057 1.00000
25 -6.7940 1.00000
26 -6.7925 1.00000
27 -6.7908 1.00000
28 -6.7826 1.00000
29 -6.7797 1.00000
30 -6.7723 1.00000
31 -6.7713 1.00000
32 -6.7665 1.00000
33 -6.5973 1.00000
34 -6.3317 1.00000
35 -6.3298 1.00000
36 -6.3265 1.00000
37 -6.0443 1.00000
38 -6.0387 1.00000
39 -6.0304 1.00000
40 -6.0291 1.00000
41 -6.0277 1.00000
42 -6.0271 1.00000
43 -6.0227 1.00000
44 -6.0204 1.00000
45 -6.0200 1.00000
46 -6.0186 1.00000
47 -6.0177 1.00000
48 -6.0158 1.00000
49 -6.0135 1.00000
50 -6.0122 1.00000
51 -6.0111 1.00000
52 -5.9270 1.00000
53 -5.9233 1.00000
54 -5.9185 1.00000
55 -5.8720 1.00000
56 -5.8657 1.00000
57 -5.8614 1.00000
58 -5.8603 1.00000
59 -5.8564 1.00000
60 -5.8548 1.00000
61 -5.6975 1.00000
62 -5.6860 1.00000
63 -5.6684 1.00000
64 -5.6646 1.00000
65 -5.6620 1.00000
66 -5.6606 1.00000
67 -5.5456 1.00000
68 -5.5441 1.00000
69 -5.5410 1.00000
70 -5.5393 1.00000
71 -5.5372 1.00000
72 -5.5343 1.00000
73 -5.2915 1.00000
74 -5.2053 1.00000
75 -5.1939 1.00000
76 -5.1915 1.00000
77 -5.1895 1.00000
78 -5.1874 1.00000
79 -5.1727 1.00000
80 -5.1143 1.00000
81 -5.0986 1.00000
82 -5.0926 1.00000
83 -5.0603 1.00000
84 -5.0320 1.00000
85 -5.0301 1.00000
86 -5.0245 1.00000
87 -5.0214 1.00000
88 -4.9960 1.00000
89 -4.9919 1.00000
90 -4.9881 1.00000
91 -4.9868 1.00000
92 -4.9856 1.00000
93 -4.9848 1.00000
94 -4.9659 1.00000
95 -4.7606 1.00000
96 -4.5977 1.00000
97 -4.5798 1.00000
98 -4.5774 1.00000
99 -4.5737 1.00000
100 -4.5708 1.00000
101 -4.5545 1.00000
102 -4.5324 1.00000
103 -4.5270 1.00000
104 -4.5253 1.00000
105 -4.5228 1.00000
106 -4.5191 1.00000
107 -4.5161 1.00000
108 -4.5151 1.00000
109 -4.5112 1.00000
110 -4.5102 1.00000
111 -4.5070 1.00000
112 -4.5022 1.00000
113 -4.4448 1.00000
114 -4.3895 1.00000
115 -4.3857 1.00000
116 -4.3819 1.00000
117 -4.3790 1.00000
118 -4.3766 1.00000
119 -4.3715 1.00000
120 -4.3350 1.00000
121 -4.1411 1.00000
122 -4.1059 1.00000
123 -4.0964 1.00000
124 -4.0897 1.00000
125 -4.0871 1.00000
126 -4.0838 1.00000
127 -4.0827 1.00000
128 -4.0796 1.00000
129 -4.0539 1.00000
130 -4.0091 1.00000
131 -4.0076 1.00000
132 -3.9993 1.00000
133 -3.9620 1.00000
134 -3.9436 1.00000
135 -3.9376 1.00000
136 -3.9340 1.00000
137 -3.9308 1.00000
138 -3.9285 1.00000
139 -3.9255 1.00000
140 -3.8615 1.00000
141 -3.8138 1.00000
142 -3.7947 1.00000
143 -3.7883 1.00000
144 -3.7830 1.00000
145 -3.7812 1.00000
146 -3.7792 1.00000
147 -3.7703 1.00000
148 -3.7685 1.00000
149 -3.7656 1.00000
150 -3.6596 1.00000
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152 -3.6470 1.00000
153 -3.5601 1.00000
154 -3.5549 1.00000
155 -3.5536 1.00000
156 -3.5485 1.00000
157 -3.5440 1.00000
158 -3.5346 1.00000
159 -3.4671 1.00000
160 -3.4614 1.00000
161 -3.4586 1.00000
162 -3.3064 1.00000
163 -3.3041 1.00000
164 -3.3033 1.00000
165 -3.2992 1.00000
166 -3.2976 1.00000
167 -3.2875 1.00000
168 -3.2092 1.00000
169 -3.2060 1.00000
170 -3.2023 1.00000
171 -3.1992 1.00000
172 -3.1888 1.00000
173 -3.1848 1.00000
174 -3.1716 1.00000
175 -3.1651 1.00000
176 -3.1379 1.00000
177 -3.1329 1.00000
178 -3.1186 1.00000
179 -3.1114 1.00000
180 -3.1060 1.00000
181 -3.1050 1.00000
182 -3.1029 1.00000
183 -3.1023 1.00000
184 -3.0992 1.00000
185 -3.0977 1.00000
186 -3.0966 1.00000
187 -3.0927 1.00000
188 -3.0911 1.00000
189 -3.0899 1.00000
190 -3.0868 1.00000
191 -3.0860 1.00000
192 -3.0827 1.00000
193 -3.0823 1.00000
194 -3.0750 1.00000
195 -3.0374 1.00000
196 -2.9747 1.00000
197 -2.9668 1.00000
198 -2.9666 1.00000
199 -2.9608 1.00000
200 -2.9572 1.00000
201 -2.9458 1.00000
202 -2.9180 1.00000
203 -2.9136 1.00000
204 -2.9020 1.00000
205 -2.8980 1.00000
206 -2.8897 1.00000
207 -2.8881 1.00000
208 -2.8272 1.00000
209 -2.8116 1.00000
210 -2.8087 1.00000
211 -2.8025 1.00000
212 -2.7911 1.00000
213 -2.7853 1.00000
214 -2.7782 1.00000
215 -2.7755 1.00000
216 -2.7665 1.00000
217 -2.5912 1.00000
218 -2.5080 1.00000
219 -2.4021 1.00000
220 -2.3991 1.00000
221 -2.3979 1.00000
222 -2.3929 1.00000
223 -2.3885 1.00000
224 -2.3845 1.00000
225 -2.3351 1.00000
226 -2.3305 1.00000
227 -2.3288 1.00000
228 -2.3279 1.00000
229 -2.3216 1.00000
230 -2.3189 1.00000
231 -2.2757 1.00000
232 -2.2702 1.00000
233 -2.2682 1.00000
234 -2.2122 1.00000
235 -2.1948 1.00000
236 -2.1891 1.00000
237 -2.1306 1.00000
238 -2.1294 1.00000
239 -2.1243 1.00000
240 -2.1169 1.00000
241 -2.1157 1.00000
242 -2.1084 1.00000
243 -2.0427 1.00000
244 -2.0373 1.00000
245 -2.0360 1.00000
246 -2.0313 1.00000
247 -1.9807 1.00000
248 -1.9176 1.00000
249 -1.7593 1.00000
250 -1.7477 1.00000
251 -1.7427 1.00000
252 -1.7306 1.00000
253 -1.7285 1.00000
254 -1.7249 1.00000
255 -1.6908 1.00000
256 -1.6769 1.00000
257 -1.6685 1.00000
258 -1.6557 1.00000
259 -1.6527 1.00000
260 -1.6492 1.00000
261 -1.6477 1.00000
262 -1.6392 1.00000
263 -1.6200 1.00000
264 -1.6180 1.00000
265 -1.6162 1.00000
266 -1.6130 1.00000
267 -1.6114 1.00000
268 -1.5964 1.00000
269 -1.4517 1.00000
270 -1.4480 1.00000
271 -1.4431 1.00000
272 -1.4329 1.00000
273 -1.4307 1.00000
274 -1.4259 1.00000
275 -1.3944 1.00000
276 -1.3824 1.00000
277 -1.3793 1.00000
278 -1.3731 1.00000
279 -1.3606 1.00000
280 -1.3366 1.00000
281 -1.3259 1.00000
282 -1.3217 1.00000
283 -1.3190 1.00000
284 -1.3147 1.00000
285 -1.2941 1.00000
286 -1.2879 1.00000
287 -1.2279 1.00000
288 -1.1779 1.00000
289 -1.1675 1.00000
290 -1.1626 1.00000
291 -1.1573 1.00000
292 -1.1557 1.00000
293 -1.1526 1.00000
294 -1.1387 1.00000
295 -1.0528 1.00000
296 -1.0469 1.00000
297 -1.0458 1.00000
298 -0.8733 1.00000
299 -0.8679 1.00000
300 -0.8168 1.00000
301 -0.6538 1.00000
302 -0.6458 1.00000
303 -0.6412 1.00000
304 -0.6350 1.00000
305 -0.6340 1.00000
306 -0.6327 1.00000
307 -0.5771 1.00000
308 -0.5742 1.00000
309 -0.5141 1.00000
310 -0.4533 1.00000
311 -0.4389 1.00000
312 -0.4376 1.00000
313 -0.4332 1.00000
314 -0.3968 1.00000
315 -0.3878 1.00000
316 -0.3218 1.00000
317 -0.3055 1.00000
318 -0.2785 1.00000
319 -0.2352 1.00056
320 -0.2334 1.00067
321 -0.2313 1.00082
322 -0.1281 0.87658
323 -0.1195 0.76984
324 -0.0707 0.06491
325 -0.0681 0.04460
326 -0.0675 0.04033
327 -0.0663 0.03219
328 -0.0629 0.01199
329 -0.0605 0.00039
330 -0.0581 -0.00923
331 -0.0568 -0.01358
332 -0.0516 -0.02684
333 -0.0500 -0.02959
334 -0.0452 -0.03437
335 -0.0365 -0.03425
336 -0.0041 -0.00886
337 -0.0028 -0.00818
338 -0.0001 -0.00684
339 0.1314 -0.00000
340 0.1538 -0.00000
341 0.1633 -0.00000
342 0.1672 -0.00000
343 0.1768 -0.00000
344 0.1785 -0.00000
345 0.1790 -0.00000
346 0.1912 -0.00000
347 0.1956 -0.00000
348 0.1960 -0.00000
349 0.2005 -0.00000
350 0.2011 -0.00000
351 0.2043 -0.00000
352 0.2500 -0.00000
353 0.3020 -0.00000
354 0.4723 -0.00000
355 0.4760 -0.00000
356 0.4830 -0.00000
357 0.5117 -0.00000
358 0.5123 -0.00000
359 0.5134 -0.00000
360 0.5803 -0.00000
361 0.7150 -0.00000
362 0.8390 -0.00000
363 0.8443 -0.00000
364 0.8880 -0.00000
365 1.9611 0.00000
366 1.9634 0.00000
367 1.9648 0.00000
368 1.9661 0.00000
369 1.9668 0.00000
370 1.9682 0.00000
371 2.2106 0.00000
372 2.2461 0.00000
373 2.2563 0.00000
374 2.2762 0.00000
375 2.2843 0.00000
376 2.3006 0.00000
377 2.3033 0.00000
378 2.3106 0.00000
379 2.4240 0.00000
380 2.4871 0.00000
381 2.4959 0.00000
382 2.5007 0.00000
383 2.5041 0.00000
384 2.5252 0.00000
385 2.5605 0.00000
386 2.6302 0.00000
387 2.6417 0.00000
388 2.6481 0.00000
389 2.9723 0.00000
390 2.9778 0.00000
391 2.9910 0.00000
392 3.5718 0.00000
393 3.5931 0.00000
394 3.6036 0.00000
395 3.6194 0.00000
396 3.6588 0.00000
397 3.6920 0.00000
398 4.3010 0.00000
399 4.4324 0.00000
400 4.4610 0.00000
401 4.5571 0.00000
402 4.5856 0.00000
403 4.6310 0.00000
404 4.7380 0.00000
405 4.9323 0.00000
406 5.2018 0.00000
407 5.3482 0.00000
408 5.4087 0.00000
409 5.4485 0.00000
410 5.4724 0.00000
411 5.4889 0.00000
412 5.5136 0.00000
413 5.5549 0.00000
414 5.5756 0.00000
415 5.7984 0.00000
416 5.8737 0.00000
417 5.9229 0.00000
418 5.9433 0.00000
419 5.9705 0.00000
420 5.9921 0.00000
421 6.0467 0.00000
422 6.0630 0.00000
423 6.1175 0.00000
424 6.2455 0.00000
425 6.3373 0.00000
426 6.3949 0.00000
427 6.4393 0.00000
428 6.4927 0.00000
429 6.5284 0.00000
430 6.5842 0.00000
431 6.6275 0.00000
432 6.6971 0.00000
433 6.7830 0.00000
434 6.7960 0.00000
435 6.8162 0.00000
436 6.9302 0.00000
437 7.0139 0.00000
438 7.0900 0.00000
439 7.1586 0.00000
440 7.1939 0.00000
441 7.2497 0.00000
442 7.2690 0.00000
443 7.2829 0.00000
444 7.2898 0.00000
445 7.3278 0.00000
446 7.3938 0.00000
447 7.4988 0.00000
448 10.5886 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.9608 1.00000
2 -22.1618 1.00000
3 -21.5801 1.00000
4 -20.9348 1.00000
5 -10.7963 1.00000
6 -10.0806 1.00000
7 -9.4633 1.00000
8 -8.9483 1.00000
9 -8.7833 1.00000
10 -8.1778 1.00000
11 -8.1699 1.00000
12 -8.1105 1.00000
13 -7.7447 1.00000
14 -7.4597 1.00000
15 -7.2827 1.00000
16 -7.2817 1.00000
17 -7.1535 1.00000
18 -7.0853 1.00000
19 -7.0589 1.00000
20 -6.9944 1.00000
21 -6.9489 1.00000
22 -6.9459 1.00000
23 -6.9406 1.00000
24 -6.9331 1.00000
25 -6.7739 1.00000
26 -6.7673 1.00000
27 -6.7113 1.00000
28 -6.6327 1.00000
29 -6.6076 1.00000
30 -6.6040 1.00000
31 -6.5665 1.00000
32 -6.5425 1.00000
33 -6.5335 1.00000
34 -6.4382 1.00000
35 -6.4285 1.00000
36 -6.4054 1.00000
37 -6.3286 1.00000
38 -6.3216 1.00000
39 -6.3133 1.00000
40 -6.2166 1.00000
41 -6.2065 1.00000
42 -6.2051 1.00000
43 -6.1811 1.00000
44 -6.1778 1.00000
45 -6.0707 1.00000
46 -6.0676 1.00000
47 -6.0555 1.00000
48 -6.0168 1.00000
49 -5.9719 1.00000
50 -5.9621 1.00000
51 -5.8962 1.00000
52 -5.8953 1.00000
53 -5.8722 1.00000
54 -5.8650 1.00000
55 -5.8441 1.00000
56 -5.8435 1.00000
57 -5.8293 1.00000
58 -5.8187 1.00000
59 -5.8059 1.00000
60 -5.8030 1.00000
61 -5.8002 1.00000
62 -5.7940 1.00000
63 -5.7898 1.00000
64 -5.7867 1.00000
65 -5.7092 1.00000
66 -5.7038 1.00000
67 -5.6381 1.00000
68 -5.6321 1.00000
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70 -5.5530 1.00000
71 -5.5385 1.00000
72 -5.4716 1.00000
73 -5.4601 1.00000
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75 -5.4444 1.00000
76 -5.3803 1.00000
77 -5.3755 1.00000
78 -5.2791 1.00000
79 -5.2545 1.00000
80 -5.2217 1.00000
81 -5.1446 1.00000
82 -5.1324 1.00000
83 -5.0855 1.00000
84 -5.0726 1.00000
85 -5.0425 1.00000
86 -5.0261 1.00000
87 -5.0109 1.00000
88 -4.9353 1.00000
89 -4.9242 1.00000
90 -4.9117 1.00000
91 -4.8983 1.00000
92 -4.8773 1.00000
93 -4.8546 1.00000
94 -4.8433 1.00000
95 -4.8325 1.00000
96 -4.7969 1.00000
97 -4.7589 1.00000
98 -4.7324 1.00000
99 -4.7084 1.00000
100 -4.6757 1.00000
101 -4.6479 1.00000
102 -4.6312 1.00000
103 -4.6205 1.00000
104 -4.5995 1.00000
105 -4.5905 1.00000
106 -4.5676 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72898
E6 (eV) : -19.9500
E8 (eV) : -17.7790
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388778.73685387931.60755************ -399.89455 -2.09113 139.36870
Hartree399015.43480398336.96498************ -239.54739 -0.55113 142.16343
E(xc) -2990.99047 -2991.54881 -3010.76528 -0.56529 0.03764 -0.03499
Local ************************805657.20345 615.11158 9.51616 -277.22795
n-local 307.21462 306.64984 242.19832 -1.02586 -0.41854 -1.05380
augment 3335.75553 3336.48577 3452.07488 0.92631 -0.89817 -0.51560
Kinetic 9849.64861 9853.19725 10189.61292 24.41757 -6.69441 -3.53977
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69273 -39.62461 -26.69565 0.02178 0.00736 -0.02820
-------------------------------------------------------------------------------------
Total -64.36799 -64.73041 4.30860 -0.55585 -1.09222 -0.86818
in kB -33.34629 -33.53405 2.23210 -0.28796 -0.56583 -0.44977
external pressure = -21.55 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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0.143E+01 0.484E+00 0.107E+04 -.146E+01 -.495E+00 -.107E+04 0.473E-01 0.236E-02 -.382E+00 0.311E-04 -.133E-03 0.516E-01
0.305E+01 -.547E+01 0.107E+04 -.306E+01 0.542E+01 -.107E+04 0.161E-02 0.618E-01 -.416E+00 0.120E-03 -.872E-03 0.517E-01
-.402E+01 0.355E+01 0.107E+04 0.399E+01 -.352E+01 -.107E+04 0.300E-01 -.303E-01 -.459E+00 -.560E-03 0.250E-03 0.513E-01
0.142E+00 0.441E+00 0.106E+04 -.161E+00 -.431E+00 -.106E+04 0.111E-01 -.577E-02 -.436E+00 -.147E-03 -.315E-04 0.515E-01
-.146E+01 0.659E+01 0.107E+04 0.139E+01 -.659E+01 -.107E+04 0.888E-01 -.144E-01 -.396E+00 -.417E-03 0.797E-03 0.512E-01
-.359E+00 -.402E+01 0.106E+04 0.383E+00 0.397E+01 -.106E+04 -.235E-01 0.627E-01 -.451E+00 -.355E-03 -.374E-03 0.515E-01
0.125E+02 0.209E+02 -.749E+03 -.125E+02 -.208E+02 0.749E+03 -.573E-01 -.776E-01 0.113E+00 -.892E-03 0.716E-03 0.533E-01
0.178E+02 -.668E+01 -.746E+03 -.177E+02 0.668E+01 0.745E+03 -.108E-01 -.114E-02 0.268E+00 0.340E-04 -.772E-03 0.536E-01
0.147E+02 0.119E+02 -.784E+03 -.146E+02 -.118E+02 0.783E+03 -.151E+00 -.666E-01 0.148E+00 0.994E-03 0.716E-03 0.541E-01
0.437E+01 -.365E+01 -.767E+03 -.442E+01 0.362E+01 0.767E+03 0.304E-01 0.245E-01 0.385E+00 0.589E-03 0.197E-04 0.536E-01
0.183E+01 0.166E+02 -.772E+03 -.179E+01 -.166E+02 0.772E+03 -.592E-01 -.125E-01 0.400E+00 -.500E-03 0.143E-04 0.531E-01
-.294E+01 -.467E+01 -.778E+03 0.294E+01 0.468E+01 0.778E+03 0.107E-01 -.616E-02 0.416E+00 0.531E-04 -.337E-03 0.534E-01
0.464E+01 0.838E+01 -.776E+03 -.465E+01 -.842E+01 0.775E+03 0.896E-02 0.415E-01 0.411E+00 0.146E-03 0.640E-03 0.539E-01
0.790E+01 -.736E+01 -.770E+03 -.788E+01 0.741E+01 0.769E+03 -.198E-01 -.312E-01 0.418E+00 -.505E-04 -.757E-03 0.534E-01
-.172E+02 -.973E+01 -.759E+03 0.172E+02 0.970E+01 0.759E+03 0.499E-01 0.344E-01 0.360E+00 0.164E-03 0.455E-03 0.527E-01
-.148E+02 0.166E+02 -.741E+03 0.148E+02 -.166E+02 0.741E+03 0.447E-02 0.477E-03 0.351E+00 -.687E-03 0.431E-03 0.526E-01
-.560E+01 -.140E+02 -.729E+03 0.567E+01 0.140E+02 0.729E+03 -.329E-01 0.360E-01 0.182E+00 -.791E-03 -.242E-03 0.527E-01
-.107E+02 0.685E+01 -.768E+03 0.107E+02 -.691E+01 0.768E+03 0.375E-01 0.332E-01 0.457E+00 0.582E-03 0.484E-03 0.534E-01
-.805E+01 -.166E+02 -.768E+03 0.804E+01 0.166E+02 0.767E+03 0.113E-01 0.933E-02 0.465E+00 0.206E-03 -.339E-03 0.532E-01
-.196E+01 -.209E+01 -.778E+03 0.193E+01 0.210E+01 0.778E+03 0.487E-01 0.115E-02 0.414E+00 0.451E-03 0.215E-03 0.540E-01
0.304E+01 -.216E+02 -.760E+03 -.305E+01 0.217E+02 0.759E+03 0.153E-01 0.230E-01 0.376E+00 -.208E-03 -.882E-03 0.533E-01
-.480E+01 0.595E+01 -.777E+03 0.480E+01 -.592E+01 0.777E+03 0.243E-01 -.325E-01 0.383E+00 -.924E-04 -.328E-03 0.532E-01
0.643E+01 0.581E+02 -.238E+04 -.665E+01 -.588E+02 0.237E+04 0.160E+00 0.757E+00 0.269E+01 -.146E-02 0.132E-03 0.172E-01
0.280E+02 0.734E+02 -.259E+04 -.280E+02 -.736E+02 0.259E+04 -.464E-01 0.233E+00 0.976E+00 -.103E-02 0.616E-03 0.165E-01
0.833E+02 0.616E+02 -.250E+04 -.839E+02 -.623E+02 0.250E+04 0.575E+00 0.794E+00 0.271E+01 -.461E-03 0.305E-04 0.161E-01
-.218E+02 0.763E+02 -.259E+04 0.219E+02 -.764E+02 0.259E+04 -.694E-01 0.247E-01 0.595E+00 -.270E-03 -.245E-03 0.164E-01
0.266E+02 -.932E+02 -.247E+04 -.263E+02 0.941E+02 0.247E+04 -.411E+00 -.867E+00 0.143E+01 -.861E-03 -.820E-03 0.174E-01
0.990E+01 -.254E+02 -.262E+04 -.997E+01 0.255E+02 0.262E+04 0.733E-01 -.508E-01 0.869E+00 0.869E-05 -.585E-03 0.165E-01
0.532E+02 -.374E+02 -.257E+04 -.535E+02 0.376E+02 0.257E+04 0.291E+00 -.212E+00 0.105E+01 0.356E-03 -.102E-02 0.170E-01
0.751E+01 0.921E+01 -.264E+04 -.752E+01 -.920E+01 0.263E+04 -.226E-03 -.143E-02 0.970E+00 -.212E-03 -.422E-03 0.165E-01
0.181E+02 0.236E+02 -.263E+04 -.181E+02 -.238E+02 0.263E+04 0.757E-01 0.214E+00 0.105E+01 0.452E-03 0.962E-03 0.167E-01
0.680E+01 0.144E+02 -.261E+04 -.697E+01 -.144E+02 0.261E+04 0.179E+00 0.241E-01 0.106E+01 0.140E-02 0.712E-05 0.166E-01
-.252E+02 0.211E+02 -.263E+04 0.251E+02 -.211E+02 0.263E+04 0.453E-01 0.785E-02 0.953E+00 0.871E-03 0.845E-04 0.169E-01
-.874E+02 0.229E+02 -.254E+04 0.877E+02 -.229E+02 0.254E+04 -.194E+00 0.400E-01 0.569E+00 0.538E-03 0.261E-03 0.166E-01
-.124E+02 -.201E+02 -.263E+04 0.124E+02 0.201E+02 0.263E+04 0.166E-01 0.669E-01 0.964E+00 0.692E-04 0.491E-03 0.165E-01
-.546E+02 -.928E+02 -.253E+04 0.549E+02 0.930E+02 0.253E+04 -.191E+00 -.611E-01 0.340E-01 -.120E-03 0.187E-03 0.163E-01
-.531E+01 -.541E+02 -.262E+04 0.540E+01 0.540E+02 0.262E+04 -.757E-01 0.447E-01 0.925E+00 0.137E-03 0.268E-03 0.167E-01
-.335E+02 -.312E+02 -.262E+04 0.333E+02 0.312E+02 0.261E+04 0.131E+00 0.585E-01 0.951E+00 0.641E-03 0.168E-04 0.163E-01
-.578E+02 0.819E+02 -.291E+03 0.631E+02 -.886E+02 0.291E+03 -.498E+01 0.673E+01 -.400E+00 -.149E-03 0.153E-03 -.143E-02
-.566E+02 -.809E+02 -.287E+03 0.614E+02 0.879E+02 0.286E+03 -.439E+01 -.675E+01 0.122E+01 -.130E-03 -.974E-04 -.136E-02
-.370E+02 0.259E+02 -.314E+03 0.445E+02 -.283E+02 0.315E+03 -.755E+01 0.252E+01 -.157E+01 -.208E-03 0.645E-04 -.154E-02
0.229E+02 -.935E+02 -.320E+03 -.234E+02 0.101E+03 0.321E+03 0.370E+00 -.807E+01 -.125E+01 -.383E-05 -.252E-03 -.152E-02
-.157E+01 0.918E+01 -.173E+04 -.382E+02 -.874E+01 0.173E+04 0.389E+02 -.127E+01 -.430E+01 -.594E-03 -.826E-05 -.898E-02
0.178E+03 0.168E+02 -.185E+04 -.212E+03 -.430E+02 0.184E+04 0.336E+02 0.259E+02 0.872E+01 -.157E-03 -.178E-03 -.967E-02
-.324E+03 0.553E+02 -.156E+04 0.373E+03 -.582E+02 0.155E+04 -.483E+02 0.346E+01 0.106E+02 -.468E-03 0.135E-03 -.863E-02
0.167E+03 -.230E+03 -.160E+04 -.198E+03 0.271E+03 0.160E+04 0.313E+02 -.394E+02 0.797E+00 -.353E-04 -.234E-03 -.891E-02
0.658E+02 0.216E+03 -.165E+04 -.704E+02 -.224E+03 0.165E+04 0.410E+01 0.704E+01 -.281E+01 -.824E-04 0.237E-03 -.879E-02
-----------------------------------------------------------------------------------------------
-.436E+02 0.899E+01 -.134E+02 0.796E-12 0.199E-12 -.500E-11 0.436E+02 -.899E+01 0.113E+02 -.178E-02 -.176E-03 0.214E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01813 6.37293 0.01881 -0.003631 0.000535 0.011142
9.63291 8.77141 0.01500 -0.001803 0.003723 -0.001352
8.24810 6.37263 0.02099 0.002236 0.006592 0.012907
6.86166 8.77287 0.01663 -0.002903 -0.000460 0.009753
12.40532 3.97015 0.02077 0.003049 0.000440 0.011567
11.01949 1.57096 0.01967 0.005074 -0.001807 0.030295
9.63355 3.97153 0.01739 0.001544 0.002779 0.019073
2.70347 1.57266 0.01930 0.009927 0.006600 0.013838
15.17673 8.77304 0.02082 -0.000938 0.000509 0.007611
13.78970 6.37250 0.01980 -0.007690 -0.000777 0.002726
12.40429 8.77195 0.01809 -0.000895 -0.001489 0.006719
5.47598 6.37240 0.02135 0.001748 0.004890 0.004833
8.24788 1.57001 0.01916 -0.000267 -0.001732 0.022325
6.86205 3.97121 0.02097 -0.000247 -0.000787 -0.000913
5.47537 1.57053 0.02098 -0.008955 -0.002742 0.016422
4.08928 3.97100 0.01959 -0.004207 -0.002920 0.018182
12.40444 7.16881 2.31574 -0.005274 0.000788 -0.036799
11.02044 4.76932 2.31435 -0.010700 -0.001527 -0.025558
9.63342 7.17053 2.31989 0.003555 -0.002879 -0.039254
13.79467 4.76851 2.32128 -0.013269 -0.006397 -0.049705
11.01798 9.57038 2.31545 0.008560 -0.001726 -0.032070
4.09246 2.37392 2.32426 0.021878 -0.003976 0.002249
8.24913 9.57299 2.31066 0.005251 -0.006381 -0.030462
12.41402 2.37403 2.32508 -0.002874 -0.012250 -0.035556
8.24562 4.77070 2.31765 0.018983 -0.019002 -0.043556
6.86203 7.16896 2.31837 0.014120 0.002956 -0.056460
5.47440 4.76928 2.31961 0.018726 -0.008708 -0.077965
15.17673 7.16583 2.31619 -0.010015 0.013440 -0.061893
9.63424 2.36998 2.31690 -0.001090 0.001777 -0.022502
13.79046 9.57119 2.31772 -0.008301 0.004311 -0.028026
6.85721 2.37198 2.31854 0.020304 -0.009456 -0.036127
16.56394 9.56847 2.31801 0.000613 0.020817 -0.036368
5.47692 3.16733 4.58197 0.024806 0.007411 0.005826
4.09025 5.56678 4.56918 -0.001471 -0.000786 -0.043720
2.71626 3.16822 4.59518 -0.014024 -0.006394 -0.016359
12.40083 5.56205 4.56837 -0.011900 -0.001133 -0.020959
6.86517 0.76705 4.57470 -0.016913 -0.004465 -0.001439
11.01969 7.96553 4.57081 0.004307 0.005142 -0.012324
4.08990 0.76183 4.57104 -0.003369 -0.003077 -0.002353
13.79206 7.97020 4.56565 0.001711 0.014621 -0.024015
9.63190 5.56080 4.57706 0.003093 0.006624 -0.013693
8.25105 3.16015 4.56912 0.021145 -0.024818 -0.044586
6.86798 5.56433 4.57008 0.031405 0.042130 -0.099524
11.02065 3.16276 4.57130 0.025763 -0.019450 -0.035701
8.24637 7.96651 4.57041 -0.001281 0.013505 -0.025603
1.31743 0.76616 4.56941 0.019995 0.008825 0.003892
5.47561 7.96976 4.56795 -0.000028 0.055763 -0.073852
9.63278 0.76729 4.57574 0.020099 0.004402 -0.015605
6.87113 3.94649 6.83044 -0.063480 0.061436 -0.097965
5.47522 1.54479 6.86531 -0.030159 -0.026680 0.066027
4.07924 3.97153 6.87993 -0.062051 0.030188 0.024001
8.25238 1.55434 6.88850 0.009374 -0.043877 -0.036697
5.49081 6.38714 6.82413 -0.029500 0.062989 -0.067931
15.17359 8.76538 6.86856 0.007942 0.009563 0.047035
13.77241 6.37326 6.83956 0.004378 0.023499 0.020545
12.40349 8.76112 6.86502 -0.006931 0.007032 0.047858
2.70090 1.54723 6.86669 0.010506 0.024307 0.059788
12.39383 3.95802 6.86750 0.013707 0.013797 0.054330
11.01869 1.55661 6.86675 0.010692 0.003940 0.053755
9.64532 3.95564 6.87514 0.097541 0.007979 -0.104823
9.63263 8.75359 6.86570 0.007937 0.026381 0.046142
8.26154 6.36501 6.88719 0.101967 0.167401 -0.215436
6.86759 8.76165 6.86575 0.007211 0.030042 0.046810
11.01386 6.35693 6.86818 0.009057 0.016665 0.048734
7.97753 3.69343 9.27387 0.401357 0.018933 -0.425202
7.92794 5.26037 9.08119 0.370359 0.313044 -0.190675
5.52217 4.63191 9.41212 0.009969 0.128178 -0.091573
4.58497 5.87789 9.36595 -0.078873 -0.054280 -0.074048
7.37950 4.46294 9.22729 -0.894244 -0.829437 -0.495939
4.60124 4.91092 9.21755 -0.223911 -0.266859 0.394419
8.80624 4.04973 11.28379 0.703061 0.497592 0.417846
6.57511 5.24652 11.58125 -0.018969 1.121265 0.491160
7.40172 4.07652 11.61334 -0.512792 -1.426534 0.826779
-----------------------------------------------------------------------------------
total drift: 0.000573 0.000115 0.004971
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6587585584 eV
energy without entropy= -454.6594716435 energy(sigma->0) = -454.65899625
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.202 7.791
8 0.375 0.213 7.202 7.791
9 0.375 0.214 7.203 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.203 7.791
14 0.376 0.213 7.202 7.791
15 0.375 0.214 7.202 7.790
16 0.375 0.213 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.197 7.836
19 0.365 0.273 7.197 7.835
20 0.366 0.273 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.197 7.837
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.197 7.835
25 0.366 0.273 7.197 7.836
26 0.366 0.273 7.198 7.837
27 0.365 0.274 7.199 7.838
28 0.366 0.274 7.198 7.838
29 0.365 0.273 7.197 7.834
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.199 7.836
32 0.365 0.273 7.195 7.834
33 0.367 0.277 7.191 7.835
34 0.366 0.275 7.200 7.841
35 0.366 0.275 7.191 7.833
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.366 0.273 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.274 7.198 7.839
41 0.365 0.273 7.199 7.837
42 0.366 0.275 7.198 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.273 7.199 7.839
45 0.365 0.272 7.201 7.838
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.196 7.839
48 0.366 0.274 7.199 7.838
49 0.364 0.228 7.209 7.801
50 0.375 0.214 7.208 7.797
51 0.356 0.214 7.204 7.774
52 0.376 0.215 7.207 7.798
53 0.374 0.218 7.221 7.812
54 0.376 0.216 7.203 7.794
55 0.377 0.216 7.210 7.802
56 0.377 0.217 7.201 7.794
57 0.375 0.214 7.204 7.793
58 0.375 0.215 7.204 7.794
59 0.376 0.216 7.201 7.794
60 0.378 0.218 7.212 7.807
61 0.377 0.217 7.199 7.793
62 0.380 0.218 7.218 7.816
63 0.376 0.217 7.201 7.794
64 0.377 0.217 7.200 7.795
65 1.165 0.645 0.363 2.173
66 1.156 0.644 0.356 2.156
67 1.166 0.667 0.352 2.185
68 1.171 0.626 0.350 2.146
69 0.148 0.644 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.155 0.625 0.000 0.780
72 0.155 0.626 0.000 0.781
73 0.521 0.697 0.120 1.338
--------------------------------------------------
tot 29.47 21.46 462.40 513.33
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 -0.000 -0.000 0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 -0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6228.370
User time (sec): 4981.326
System time (sec): 1247.045
Elapsed time (sec): 6233.672
Maximum memory used (kb): 215908.
Average memory used (kb): N/A
Minor page faults: 191910
Major page faults: 9
Voluntary context switches: 3758