./iterations/neb0_image02_iter24_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 07:39:47
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.914 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80
26 2.81
5 0.912 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80
20 2.81
6 0.912 0.164 0.001- 5 2.77 8 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 14 2.77 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 32 2.80 30 2.80
28 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.81
11 0.662 0.914 0.001- 1 2.77 10 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.662 0.163 0.001- 9 2.77 6 2.77 11 2.77 14 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.81
14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.412 0.164 0.001- 11 2.77 16 2.77 8 2.77 2 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.81
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 2.81
17 0.745 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 29 2.77 44 2.77 24 2.77 41 2.77 19 2.77 20 2.77
25 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 26 2.77 25 2.77 41 2.77 23 2.77
18 2.77 3 2.80 1 2.80 2 2.81
20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.81 10 2.81
21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 19 2.77 37 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.245 0.247 0.080- 31 2.76 33 2.76 24 2.76 27 2.77 39 2.77 20 2.77 35 2.77 23 2.77
21 2.77 16 2.81 15 2.81 8 2.81
23 0.245 0.997 0.080- 39 2.77 46 2.77 21 2.77 24 2.77 32 2.77 19 2.77 45 2.77 22 2.77
26 2.78 8 2.80 2 2.80 4 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 35 2.78 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.497 0.080- 43 2.76 41 2.77 26 2.77 42 2.77 27 2.77 31 2.77 19 2.77 29 2.77
18 2.78 14 2.80 3 2.80 7 2.80
26 0.246 0.747 0.080- 47 2.76 45 2.76 43 2.76 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 14 2.80 16 2.80 12 2.80
28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 37 2.77 25 2.77 21 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 30 2.77 28 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.330 0.158- 49 2.75 35 2.76 22 2.76 31 2.77 43 2.77 34 2.77 27 2.77 37 2.77
42 2.77 39 2.78 50 2.80 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 47 2.77 40 2.77 36 2.78
53 2.78 43 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 51 2.78 24 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 0.158- 30 2.76 42 2.77 48 2.77 40 2.77 31 2.77 21 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78
41 2.78 61 2.79 56 2.79 64 2.80
39 0.329 0.079 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 57 2.80 61 2.80
40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77
55 2.78 36 2.78 56 2.80 54 2.80
41 0.579 0.579 0.158- 43 2.76 25 2.77 36 2.77 42 2.77 44 2.77 18 2.77 19 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.81
42 0.580 0.329 0.157- 29 2.76 49 2.76 31 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.77 33 2.77 60 2.81 52 2.82
43 0.330 0.579 0.157- 25 2.76 41 2.76 53 2.76 27 2.76 26 2.76 45 2.77 33 2.77 42 2.77
49 2.78 34 2.78 47 2.78 62 2.82
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.80
45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 47 2.77 46 2.77 38 2.77 23 2.77
41 2.78 63 2.79 61 2.79 62 2.82
46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.079 0.830 0.157- 53 2.75 32 2.76 26 2.76 28 2.76 46 2.77 40 2.77 45 2.77 48 2.77
34 2.77 43 2.78 63 2.80 54 2.80
48 0.829 0.080 0.158- 42 2.76 30 2.77 37 2.77 44 2.77 32 2.77 40 2.77 29 2.77 47 2.77
46 2.77 59 2.79 54 2.80 52 2.81
49 0.414 0.411 0.235- 65 2.69 33 2.75 42 2.76 52 2.76 60 2.78 50 2.78 43 2.78 62 2.79
51 2.79 53 2.80
50 0.413 0.161 0.236- 56 2.76 61 2.77 57 2.77 49 2.78 52 2.78 37 2.79 39 2.79 33 2.80
51 2.80
51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81
34 2.81
52 0.663 0.162 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.81 37 2.81
42 2.82
53 0.163 0.665 0.235- 63 2.74 68 2.75 47 2.75 54 2.76 43 2.76 62 2.77 34 2.78 51 2.80
49 2.80 55 2.81
54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80
47 2.80
55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.77 51 2.78 40 2.78 58 2.78 34 2.79
53 2.81
56 0.662 0.912 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.78 38 2.79 37 2.80
40 2.80
57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 35 2.79 51 2.79 46 2.79
39 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79
36 2.80
59 0.913 0.162 0.236- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.664 0.412 0.237- 58 2.75 64 2.76 59 2.76 49 2.78 52 2.78 62 2.78 44 2.80 41 2.80
42 2.81
61 0.413 0.912 0.236- 62 2.75 63 2.76 50 2.77 64 2.77 57 2.77 56 2.77 45 2.79 38 2.79
39 2.80
62 0.414 0.663 0.237- 66 2.49 64 2.75 61 2.75 53 2.77 63 2.77 60 2.78 49 2.79 41 2.81
45 2.82 43 2.82
63 0.163 0.912 0.236- 53 2.74 57 2.76 61 2.76 59 2.77 62 2.77 54 2.78 45 2.79 47 2.80
46 2.80
64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.527 0.386 0.319- 69 0.98 66 1.54 49 2.69
66 0.442 0.545 0.313- 69 0.93 65 1.54 62 2.49
67 0.258 0.482 0.324- 70 1.00 68 1.58
68 0.107 0.614 0.322- 70 0.99 67 1.58 53 2.75
69 0.433 0.467 0.316- 66 0.93 65 0.98
70 0.159 0.512 0.317- 68 0.99 67 1.00
71 0.584 0.423 0.389-
72 0.322 0.546 0.399-
73 0.454 0.422 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)
0.661874740 0.663724840 0.000615410
0.412046810 0.913509360 0.000477320
0.412054090 0.663689040 0.000696040
0.162008510 0.913671790 0.000537430
0.912139500 0.413457870 0.000689310
0.912072420 0.163593080 0.000647990
0.662054310 0.413611250 0.000563560
0.161892120 0.163785460 0.000634480
0.911990430 0.913689940 0.000691410
0.911887320 0.663674490 0.000654820
0.661979710 0.913572340 0.000590710
0.162031930 0.663661700 0.000712350
0.662133420 0.163487690 0.000628930
0.412091590 0.413577090 0.000698600
0.412031500 0.163546050 0.000696160
0.162004210 0.413554530 0.000645340
0.745490390 0.746585950 0.079736830
0.745627810 0.496679830 0.079682570
0.495457850 0.746776760 0.079889730
0.995898640 0.496591310 0.079937640
0.495362850 0.996721580 0.079725420
0.245463980 0.247234310 0.080043380
0.245483960 0.997021040 0.079545440
0.996075950 0.247253320 0.080080610
0.495235390 0.496838050 0.079808390
0.245579650 0.746598940 0.079838000
0.245373160 0.496678920 0.079875720
0.995705650 0.746260900 0.079753020
0.745523080 0.246803730 0.079780200
0.745394510 0.996805350 0.079808680
0.494904010 0.247023890 0.079836470
0.995714860 0.996500850 0.079821720
0.329048250 0.329846190 0.157752310
0.078965080 0.579782790 0.157278540
0.080001720 0.329940520 0.158236250
0.828815250 0.579244520 0.157285600
0.579232200 0.079872940 0.157524110
0.579086250 0.829587420 0.157372920
0.329188850 0.079310780 0.157383110
0.828891040 0.830098690 0.157192300
0.579138690 0.579119900 0.157604430
0.579611620 0.329085170 0.157332190
0.329729640 0.579458800 0.157334980
0.829272890 0.329385800 0.157401020
0.328897350 0.829682170 0.157363270
0.078895150 0.079769610 0.157329620
0.078814770 0.830048480 0.157265940
0.828824690 0.079894480 0.157551390
0.414092620 0.410979520 0.235031190
0.413311080 0.160934620 0.236328970
0.160996760 0.413785380 0.236778540
0.663370190 0.161849020 0.237132680
0.162647860 0.665238650 0.234798300
0.912103790 0.912888760 0.236442070
0.910285980 0.663766790 0.235390720
0.662462540 0.912480590 0.236302950
0.163002570 0.161149740 0.236376790
0.911733820 0.412205670 0.236401460
0.912721620 0.162102030 0.236359920
0.663960140 0.411958470 0.236655690
0.412931230 0.911642490 0.236323760
0.413669870 0.662814120 0.237173220
0.163147740 0.912490860 0.236333510
0.662306070 0.662024130 0.236409520
0.527339520 0.386490550 0.318868540
0.442409270 0.545187300 0.312555310
0.257958130 0.482341830 0.324029820
0.107034500 0.613611630 0.322399570
0.432861840 0.466654780 0.316172090
0.158616480 0.511958880 0.317349570
0.583862960 0.423217780 0.388562340
0.321933990 0.546354400 0.398620470
0.454405810 0.421881940 0.400432700
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)
0.66187474 0.66372484 0.00061541
0.41204681 0.91350936 0.00047732
0.41205409 0.66368904 0.00069604
0.16200851 0.91367179 0.00053743
0.91213950 0.41345787 0.00068931
0.91207242 0.16359308 0.00064799
0.66205431 0.41361125 0.00056356
0.16189212 0.16378546 0.00063448
0.91199043 0.91368994 0.00069141
0.91188732 0.66367449 0.00065482
0.66197971 0.91357234 0.00059071
0.16203193 0.66366170 0.00071235
0.66213342 0.16348769 0.00062893
0.41209159 0.41357709 0.00069860
0.41203150 0.16354605 0.00069616
0.16200421 0.41355453 0.00064534
0.74549039 0.74658595 0.07973683
0.74562781 0.49667983 0.07968257
0.49545785 0.74677676 0.07988973
0.99589864 0.49659131 0.07993764
0.49536285 0.99672158 0.07972542
0.24546398 0.24723431 0.08004338
0.24548396 0.99702104 0.07954544
0.99607595 0.24725332 0.08008061
0.49523539 0.49683805 0.07980839
0.24557965 0.74659894 0.07983800
0.24537316 0.49667892 0.07987572
0.99570565 0.74626090 0.07975302
0.74552308 0.24680373 0.07978020
0.74539451 0.99680535 0.07980868
0.49490401 0.24702389 0.07983647
0.99571486 0.99650085 0.07982172
0.32904825 0.32984619 0.15775231
0.07896508 0.57978279 0.15727854
0.08000172 0.32994052 0.15823625
0.82881525 0.57924452 0.15728560
0.57923220 0.07987294 0.15752411
0.57908625 0.82958742 0.15737292
0.32918885 0.07931078 0.15738311
0.82889104 0.83009869 0.15719230
0.57913869 0.57911990 0.15760443
0.57961162 0.32908517 0.15733219
0.32972964 0.57945880 0.15733498
0.82927289 0.32938580 0.15740102
0.32889735 0.82968217 0.15736327
0.07889515 0.07976961 0.15732962
0.07881477 0.83004848 0.15726594
0.82882469 0.07989448 0.15755139
0.41409262 0.41097952 0.23503119
0.41331108 0.16093462 0.23632897
0.16099676 0.41378538 0.23677854
0.66337019 0.16184902 0.23713268
0.16264786 0.66523865 0.23479830
0.91210379 0.91288876 0.23644207
0.91028598 0.66376679 0.23539072
0.66246254 0.91248059 0.23630295
0.16300257 0.16114974 0.23637679
0.91173382 0.41220567 0.23640146
0.91272162 0.16210203 0.23635992
0.66396014 0.41195847 0.23665569
0.41293123 0.91164249 0.23632376
0.41366987 0.66281412 0.23717322
0.16314774 0.91249086 0.23633351
0.66230607 0.66202413 0.23640952
0.52733952 0.38649055 0.31886854
0.44240927 0.54518730 0.31255531
0.25795813 0.48234183 0.32402982
0.10703450 0.61361163 0.32239957
0.43286184 0.46665478 0.31617209
0.15861648 0.51195888 0.31734957
0.58386296 0.42321778 0.38856234
0.32193399 0.54635440 0.39862047
0.45440581 0.42188194 0.40043270
position of ions in cartesian coordinates (Angst):
11.01746363 6.37277832 0.01787914
9.63231438 8.77109352 0.01386730
8.24752879 6.37243458 0.02022164
6.86106536 8.77265310 0.01561364
12.40478153 3.96983085 0.02002612
11.01892501 1.57074494 0.01882567
9.63296248 3.97130354 0.01637278
2.70281804 1.57259208 0.01843317
15.17613997 8.77282736 0.02008713
13.78904881 6.37229488 0.01902410
12.40364439 8.77169822 0.01716155
5.47540673 6.37217208 0.02069549
8.24729227 1.56973303 0.01827193
6.86146162 3.97097555 0.02029601
5.47476099 1.57029338 0.02022513
4.08864296 3.97075894 0.01874868
12.40383829 7.16837229 2.31654719
11.02001992 4.76888955 2.31497081
9.63281045 7.17020436 2.32098931
13.79425670 4.76803962 2.32238121
11.01731365 9.57005869 2.31621570
4.09196531 2.37382927 2.32545321
8.24859161 9.57293397 2.31098685
12.41402999 2.37401179 2.32653483
8.24482147 4.77040870 2.31862618
6.86145028 7.16849702 2.31948643
5.47374196 4.76888081 2.32058228
15.17614778 7.16525131 2.31701755
9.63368328 2.36969504 2.31780720
13.78985386 9.57086301 2.31863461
6.85631534 2.37180891 2.31944198
16.56344238 9.56793934 2.31901345
5.47661046 3.16703025 4.58308502
4.08947444 5.56680566 4.56932086
2.71597959 3.16793597 4.59714464
12.40000387 5.56163744 4.56952597
6.86466066 0.76690295 4.57645526
11.01904680 7.96531394 4.57206282
4.08933892 0.76150535 4.57235887
13.79144154 7.97022292 4.56681538
9.63117418 5.56044089 4.57878875
8.25036263 3.15972329 4.57087952
6.86787984 5.56369485 4.57096057
11.01999851 3.16260980 4.57287920
8.24575291 7.96622369 4.57178247
1.31690138 0.76591083 4.57080485
5.47514316 7.96974083 4.56895480
9.63198686 0.76710977 4.57724781
6.86924734 3.94603489 6.82822284
5.47447123 1.54521964 6.86592647
4.07875317 3.97297545 6.87898757
8.25192033 1.55399928 6.88927619
5.49097723 6.38731322 6.82145682
15.17295548 8.76513480 6.86921230
13.77180657 6.37318110 6.83866805
12.40294542 8.76121575 6.86517053
2.70051850 1.54728512 6.86731576
12.39334229 3.95780781 6.86803248
11.01785706 1.55642857 6.86682565
9.64493012 3.95543431 6.87541848
9.63177096 8.75316870 6.86577511
8.26059271 6.36403401 6.89045397
6.86714946 8.76131435 6.86605837
11.01281794 6.35644889 6.86826665
7.98905094 3.71090315 9.26390002
7.92716522 5.23463579 9.08048547
5.53379333 4.63122272 9.41384765
4.58820574 5.89161450 9.36648496
7.38597277 4.48060293 9.18556165
4.59658308 4.91559190 9.21977028
8.81931617 4.06354099 11.28867298
6.59793768 5.24584175 11.58088591
7.37663263 4.05071487 11.63353556
--------------------------------------------------------------------------------------------------------
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 4644 (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) : 0.4228533E+04 (-0.2538716E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14427.725499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530798
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403590.38354341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88474321
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00013468
eigenvalues EBANDS = 2469.27157860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.53332959 eV
energy without entropy = 4228.53319491 energy(sigma->0) = 4228.53328470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4332486E+04 (-0.3927798E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14427.725499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530798
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403590.38354341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88474321
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00187037
eigenvalues EBANDS = -1863.21658217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.95309550 eV
energy without entropy = -103.95496587 energy(sigma->0) = -103.95371895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3226882E+03 (-0.3015427E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14427.725499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530798
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403590.38354341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88474321
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00939138
eigenvalues EBANDS = -2185.91228901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.64128133 eV
energy without entropy = -426.65067271 energy(sigma->0) = -426.64441179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8505109E+01 (-0.8406883E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14427.725499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530798
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403590.38354341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88474321
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01142268
eigenvalues EBANDS = -2194.41942901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14639003 eV
energy without entropy = -435.15781271 energy(sigma->0) = -435.15019759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2890851E+00 (-0.2883547E+00)
number of electron 674.0000012 magnetization 69.8798632
augmentation part 188.3958331 magnetization 53.5857825
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14427.725499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99615E+01 rms(broyden)= 0.99610E+01
rms(prec ) = 0.10036E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530798
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403590.38354341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88474321
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -2194.70868798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.43547512 eV
energy without entropy = -435.44707167 energy(sigma->0) = -435.43934064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9713
total energy-change (2. order) : 0.4784227E+02 (-0.1106669E+02)
number of electron 674.0000012 magnetization 67.0388859
augmentation part 199.3234730 magnetization 50.0602201
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.704330 electrons x Angstroem
Tr[quadrupol] -14414.398766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014513 eV
added-field ion interaction 8.032041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71555E+01 rms(broyden)= 0.71549E+01
rms(prec ) = 0.76044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9284
0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.66979864
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -402755.54419912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05883248
PAW double counting = 52082.79092860 -50374.67149212
entropy T*S EENTRO = 0.01768944
eigenvalues EBANDS = -2904.16794909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.59320635 eV
energy without entropy = -387.61089579 energy(sigma->0) = -387.59910283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11106
total energy-change (2. order) :-0.3567033E+03 (-0.3755789E+02)
number of electron 674.0000011 magnetization 65.4366825
augmentation part 182.9956467 magnetization 48.1467952
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.956672 electrons x Angstroem
Tr[quadrupol] -14433.443166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.038019 eV
added-field ion interaction -121.245899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14199E+02 rms(broyden)= 0.14199E+02
rms(prec ) = 0.18819E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6274
1.0920 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1231.36835287
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403592.92777538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.77152684
PAW double counting = 56202.23315587 -54528.87852011
entropy T*S EENTRO = 0.00399571
eigenvalues EBANDS = -2250.12039768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -744.29647706 eV
energy without entropy = -744.30047277 energy(sigma->0) = -744.29780897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10096
total energy-change (2. order) : 0.2476054E+03 (-0.1085661E+02)
number of electron 674.0000012 magnetization 62.7202066
augmentation part 196.4123274 magnetization 50.1395986
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.426114 electrons x Angstroem
Tr[quadrupol] -14432.288732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.172195 eV
added-field ion interaction 71.098412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90339E+01 rms(broyden)= 0.90335E+01
rms(prec ) = 0.10304E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6413
1.4214 0.3379 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.57848751
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403328.15762658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.20453666
PAW double counting = 58200.65918902 -56551.94826472
entropy T*S EENTRO = 0.00976247
eigenvalues EBANDS = -2436.29032424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.69105506 eV
energy without entropy = -496.70081753 energy(sigma->0) = -496.69430922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) : 0.8698698E+02 (-0.6821249E+01)
number of electron 674.0000012 magnetization 60.4104690
augmentation part 201.0937760 magnetization 48.2073957
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.235171 electrons x Angstroem
Tr[quadrupol] -14411.314003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001618 eV
added-field ion interaction -4.786828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54144E+01 rms(broyden)= 0.54142E+01
rms(prec ) = 0.70454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
1.7140 0.6054 0.3943 0.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86382499
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -402711.63559813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.86881271
PAW double counting = 60852.43819075 -59232.11361692
entropy T*S EENTRO = -0.00012099
eigenvalues EBANDS = -2866.37874799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.70407076 eV
energy without entropy = -409.70394977 energy(sigma->0) = -409.70403043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) : 0.2138940E+02 (-0.3839785E+01)
number of electron 674.0000012 magnetization 58.5523865
augmentation part 200.2314415 magnetization 43.8483502
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.930880 electrons x Angstroem
Tr[quadrupol] -14432.726759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.109071 eV
added-field ion interaction -50.824370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38061E+01 rms(broyden)= 0.38054E+01
rms(prec ) = 0.53885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7087
1.8855 0.5788 0.5565 0.3944 0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.71883019
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403264.57826648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.69902539
PAW double counting = 61278.44657013 -59651.16951399
entropy T*S EENTRO = 0.00847653
eigenvalues EBANDS = -2253.69297520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.31466862 eV
energy without entropy = -388.32314515 energy(sigma->0) = -388.31749413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) :-0.9681260E+01 (-0.2498183E+01)
number of electron 674.0000012 magnetization 56.9535740
augmentation part 199.2763011 magnetization 41.2897123
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.106158 electrons x Angstroem
Tr[quadrupol] -14442.131643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction 3.744467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51352E+01 rms(broyden)= 0.51350E+01
rms(prec ) = 0.67387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
2.1782 0.7281 0.4359 0.4359 0.1309 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.39640843
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403447.09063776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85125684
PAW double counting = 61760.66845472 -60135.33022080
entropy T*S EENTRO = -0.01375776
eigenvalues EBANDS = -2135.73061679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.99592829 eV
energy without entropy = -397.98217053 energy(sigma->0) = -397.99134237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9910
total energy-change (2. order) : 0.2183537E+02 (-0.7584610E+00)
number of electron 674.0000012 magnetization 56.1186419
augmentation part 200.4865995 magnetization 40.2983270
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.417794 electrons x Angstroem
Tr[quadrupol] -14434.739437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005106 eV
added-field ion interaction 14.736714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30555E+01 rms(broyden)= 0.30547E+01
rms(prec ) = 0.38597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6367
2.0386 0.6655 0.6655 0.3452 0.3452 0.1295 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.38387844
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403284.07488569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99555076
PAW double counting = 62468.88019414 -60852.46009738
entropy T*S EENTRO = 0.00831635
eigenvalues EBANDS = -2279.14670196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.16056054 eV
energy without entropy = -376.16887688 energy(sigma->0) = -376.16333265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) : 0.3056301E+00 (-0.3196403E+00)
number of electron 674.0000012 magnetization 55.3546779
augmentation part 200.9018555 magnetization 38.9236698
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.425810 electrons x Angstroem
Tr[quadrupol] -14431.718897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005304 eV
added-field ion interaction 11.208114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26703E+01 rms(broyden)= 0.26703E+01
rms(prec ) = 0.35495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6054
2.0903 0.6408 0.4828 0.4828 0.3972 0.3972 0.1298 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.85508047
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403211.76036239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56926501
PAW double counting = 62163.88671261 -60544.52594647
entropy T*S EENTRO = 0.00437243
eigenvalues EBANDS = -2349.13723689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.85493040 eV
energy without entropy = -375.85930283 energy(sigma->0) = -375.85638787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10222
total energy-change (2. order) : 0.1780659E+01 (-0.1661513E+00)
number of electron 674.0000012 magnetization 54.1708581
augmentation part 200.9618021 magnetization 38.3358018
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.334518 electrons x Angstroem
Tr[quadrupol] -14429.065779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003274 eV
added-field ion interaction 11.799346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16589E+01 rms(broyden)= 0.16588E+01
rms(prec ) = 0.19837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6021
2.1423 0.6452 0.6452 0.6455 0.3819 0.3819 0.1297 0.2234 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.44834282
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403157.07395023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.25527189
PAW double counting = 62261.29098038 -60642.84186645
entropy T*S EENTRO = -0.01031749
eigenvalues EBANDS = -2399.39591665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.07427091 eV
energy without entropy = -374.06395342 energy(sigma->0) = -374.07083175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10451
total energy-change (2. order) :-0.2257697E+01 (-0.1256754E+00)
number of electron 674.0000012 magnetization 52.2865195
augmentation part 201.0399068 magnetization 36.3371365
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.265199 electrons x Angstroem
Tr[quadrupol] -14425.458549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002058 eV
added-field ion interaction 9.354286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12558E+01 rms(broyden)= 0.12557E+01
rms(prec ) = 0.14019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6156
2.1079 0.7553 0.7553 0.6294 0.6294 0.3575 0.3575 0.1297 0.2331 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.00449932
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403091.74254360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.50922461
PAW double counting = 62393.33312592 -60776.22882643
entropy T*S EENTRO = -0.00412588
eigenvalues EBANDS = -2460.45650676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.33196801 eV
energy without entropy = -376.32784213 energy(sigma->0) = -376.33059272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10541
total energy-change (2. order) :-0.5553209E+01 (-0.1194774E+00)
number of electron 674.0000012 magnetization 50.0129350
augmentation part 200.9369394 magnetization 34.5008711
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.237495 electrons x Angstroem
Tr[quadrupol] -14424.566991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001650 eV
added-field ion interaction 5.542720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14641E+01 rms(broyden)= 0.14640E+01
rms(prec ) = 0.18126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
1.9584 1.0626 1.0626 0.6577 0.6577 0.4340 0.3420 0.3420 0.1297 0.2459
0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.19334034
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403089.77578536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.74206390
PAW double counting = 62276.86981943 -60657.73191830
entropy T*S EENTRO = -0.01123775
eigenvalues EBANDS = -2463.42464425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.88517716 eV
energy without entropy = -381.87393942 energy(sigma->0) = -381.88143125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10894
total energy-change (2. order) :-0.3602770E+01 (-0.1397996E+00)
number of electron 674.0000012 magnetization 47.3177320
augmentation part 200.6313630 magnetization 31.8162186
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.233330 electrons x Angstroem
Tr[quadrupol] -14425.399369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001593 eV
added-field ion interaction 4.053178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11668E+01 rms(broyden)= 0.11667E+01
rms(prec ) = 0.14513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
1.8178 1.8178 0.9362 0.6700 0.6700 0.6404 0.3456 0.3456 0.1297 0.2614
0.2251 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.70385570
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403127.63912707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62837931
PAW double counting = 62157.37953756 -60535.77207387
entropy T*S EENTRO = -0.00501412
eigenvalues EBANDS = -2428.03668938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.48794705 eV
energy without entropy = -385.48293293 energy(sigma->0) = -385.48627567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10958
total energy-change (2. order) :-0.4476559E+01 (-0.1213252E+00)
number of electron 674.0000012 magnetization 45.1626576
augmentation part 200.3908161 magnetization 30.3289755
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.264169 electrons x Angstroem
Tr[quadrupol] -14426.258005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002042 eV
added-field ion interaction 4.588889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85511E+00 rms(broyden)= 0.85509E+00
rms(prec ) = 0.10370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6736
1.9772 1.9772 0.9000 0.6608 0.6608 0.6774 0.3555 0.3555 0.4102 0.1297
0.2356 0.2356 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23911831
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403157.06893299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.40930906
PAW double counting = 62148.79906329 -60526.30288511
entropy T*S EENTRO = -0.00788885
eigenvalues EBANDS = -2401.28547472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.96450619 eV
energy without entropy = -389.95661734 energy(sigma->0) = -389.96187657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10479
total energy-change (2. order) :-0.3279019E+01 (-0.5464318E-01)
number of electron 674.0000012 magnetization 41.7803471
augmentation part 200.3920033 magnetization 27.6209542
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.296007 electrons x Angstroem
Tr[quadrupol] -14426.264063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002563 eV
added-field ion interaction 4.258779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76098E+00 rms(broyden)= 0.76097E+00
rms(prec ) = 0.93489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6995
2.1092 2.1092 0.6922 0.6922 0.8258 0.8258 0.7237 0.3540 0.3540 0.1297
0.3256 0.2475 0.2215 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.90848675
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403156.11227932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.85509718
PAW double counting = 62182.85433689 -60560.81956935
entropy T*S EENTRO = -0.01222561
eigenvalues EBANDS = -2402.17055676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.24352541 eV
energy without entropy = -393.23129980 energy(sigma->0) = -393.23945020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11495
total energy-change (2. order) :-0.3862209E+01 (-0.1112180E+00)
number of electron 674.0000012 magnetization 38.4526584
augmentation part 200.4712915 magnetization 25.5646776
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.305842 electrons x Angstroem
Tr[quadrupol] -14426.524188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002736 eV
added-field ion interaction 12.612885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75362E+00 rms(broyden)= 0.75361E+00
rms(prec ) = 0.92045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
2.2365 2.2365 1.0013 1.0013 0.7023 0.7023 0.5741 0.5741 0.3497 0.3497
0.1297 0.3032 0.2410 0.2232 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.26241938
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403147.55613185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.06499914
PAW double counting = 62190.34737111 -60568.95640139
entropy T*S EENTRO = -0.01626613
eigenvalues EBANDS = -2419.50490952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.10573444 eV
energy without entropy = -397.08946831 energy(sigma->0) = -397.10031240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11814
total energy-change (2. order) :-0.2985387E+01 (-0.1133845E+00)
number of electron 674.0000012 magnetization 35.2362185
augmentation part 200.4749217 magnetization 23.6457686
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.284212 electrons x Angstroem
Tr[quadrupol] -14427.063171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002363 eV
added-field ion interaction 13.416854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71189E+00 rms(broyden)= 0.71188E+00
rms(prec ) = 0.85222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7435
2.3864 2.3864 1.1933 1.1933 0.6823 0.6823 0.6498 0.6498 0.3506 0.3506
0.3328 0.1297 0.2581 0.2480 0.2201 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.06676191
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403151.63965194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.97722987
PAW double counting = 62149.52380994 -60528.06873056
entropy T*S EENTRO = -0.01864591
eigenvalues EBANDS = -2417.18507936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.09112123 eV
energy without entropy = -400.07247531 energy(sigma->0) = -400.08490592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11832
total energy-change (2. order) :-0.2671021E+01 (-0.9739910E-01)
number of electron 674.0000012 magnetization 30.4783548
augmentation part 200.3677296 magnetization 20.0967390
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.234771 electrons x Angstroem
Tr[quadrupol] -14427.977037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001612 eV
added-field ion interaction 12.483818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65678E+00 rms(broyden)= 0.65677E+00
rms(prec ) = 0.77331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8064
3.3507 2.3518 1.4028 1.4028 0.6759 0.6759 0.7050 0.7050 0.4532 0.3518
0.3518 0.1297 0.2997 0.2457 0.2229 0.1823 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.13447672
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403167.03732942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.02839127
PAW double counting = 62090.31233809 -60468.45881158
entropy T*S EENTRO = -0.01746811
eigenvalues EBANDS = -2401.97692379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.76214202 eV
energy without entropy = -402.74467390 energy(sigma->0) = -402.75631931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12590
total energy-change (2. order) :-0.3325858E+01 (-0.1593439E+00)
number of electron 674.0000012 magnetization 26.2432878
augmentation part 200.1785074 magnetization 17.8436366
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.120341 electrons x Angstroem
Tr[quadrupol] -14429.312170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000424 eV
added-field ion interaction 5.680940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60878E+00 rms(broyden)= 0.60877E+00
rms(prec ) = 0.70873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8525
4.3022 2.4763 1.4656 1.4656 0.6793 0.6793 0.7181 0.7181 0.5569 0.3518
0.3518 0.1297 0.3113 0.3054 0.2408 0.2231 0.1824 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.33278731
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403195.73486312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.52127297
PAW double counting = 61976.70529712 -60354.11549678
entropy T*S EENTRO = -0.02362065
eigenvalues EBANDS = -2368.02656205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08800037 eV
energy without entropy = -406.06437973 energy(sigma->0) = -406.08012682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12143
total energy-change (2. order) :-0.2534902E+01 (-0.1003589E+00)
number of electron 674.0000012 magnetization 25.1972802
augmentation part 200.0571383 magnetization 18.8248187
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.048515 electrons x Angstroem
Tr[quadrupol] -14430.832656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction -2.290238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64863E+00 rms(broyden)= 0.64862E+00
rms(prec ) = 0.76035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8083
4.2850 2.4558 1.4609 1.4609 0.6791 0.6791 0.7187 0.7187 0.5590 0.3518
0.3518 0.1297 0.3189 0.3004 0.2413 0.2230 0.1824 0.1885 0.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36196441
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403222.41547964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.52496403
PAW double counting = 61855.95465847 -60232.81054145
entropy T*S EENTRO = -0.02628522
eigenvalues EBANDS = -2334.46536784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.62290242 eV
energy without entropy = -408.59661719 energy(sigma->0) = -408.61414067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.2807040E+00 (-0.8161233E-02)
number of electron 674.0000012 magnetization 26.5399886
augmentation part 200.0312725 magnetization 20.6964527
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.099548 electrons x Angstroem
Tr[quadrupol] -14431.295623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction -4.699364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64582E+00 rms(broyden)= 0.64581E+00
rms(prec ) = 0.75957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8145
4.3638 2.3390 1.4338 1.4338 0.7692 0.6805 0.6805 0.7323 0.7323 0.5919
0.3516 0.3516 0.3465 0.1297 0.3014 0.2396 0.2265 0.2169 0.1824 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.95261666
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403229.81625618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33442721
PAW double counting = 61826.53221813 -60203.28906256
entropy T*S EENTRO = -0.02439914
eigenvalues EBANDS = -2324.84633541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.90360645 eV
energy without entropy = -408.87920731 energy(sigma->0) = -408.89547340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) : 0.7016834E+00 (-0.5582736E-02)
number of electron 674.0000012 magnetization 27.6440143
augmentation part 200.0588872 magnetization 21.1027248
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.034272 electrons x Angstroem
Tr[quadrupol] -14430.620253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -1.617906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66666E+00 rms(broyden)= 0.66666E+00
rms(prec ) = 0.78904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8142
4.3643 2.3239 1.3583 1.4236 1.4236 0.6818 0.6818 0.7369 0.7369 0.5952
0.3515 0.3515 0.3410 0.1297 0.3071 0.2361 0.2242 0.2302 0.2302 0.1824
0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03433028
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403218.87663936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.97038696
PAW double counting = 61865.35353957 -60242.25456095
entropy T*S EENTRO = -0.02617940
eigenvalues EBANDS = -2338.65598496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.20192304 eV
energy without entropy = -408.17574364 energy(sigma->0) = -408.19319658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) : 0.5372521E+00 (-0.4155908E-02)
number of electron 674.0000012 magnetization 29.8371283
augmentation part 200.0784769 magnetization 22.6882617
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.013825 electrons x Angstroem
Tr[quadrupol] -14430.107115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.652647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65973E+00 rms(broyden)= 0.65973E+00
rms(prec ) = 0.78411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
4.3756 3.2323 2.3569 1.4019 1.4019 0.6859 0.6859 0.7511 0.7511 0.5448
0.5448 0.3516 0.3516 0.4124 0.1297 0.2969 0.2740 0.2416 0.2229 0.1901
0.1822 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30491258
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403210.62974491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.46981045
PAW double counting = 61887.72738662 -60264.66981742
entropy T*S EENTRO = -0.02677430
eigenvalues EBANDS = -2349.09362877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.66467092 eV
energy without entropy = -407.63789663 energy(sigma->0) = -407.65574616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11522
total energy-change (2. order) : 0.6399031E+00 (-0.7127528E-02)
number of electron 674.0000012 magnetization 34.3915326
augmentation part 200.1004202 magnetization 26.0549327
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.090762 electrons x Angstroem
Tr[quadrupol] -14429.262926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction 4.284600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63556E+00 rms(broyden)= 0.63556E+00
rms(prec ) = 0.75529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0294
6.0303 4.7623 2.4028 1.3932 1.3932 0.6873 0.6873 0.7384 0.7384 0.7533
0.7533 0.5881 0.3516 0.3516 0.3567 0.1297 0.2999 0.2435 0.2477 0.2226
0.1824 0.1877 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.93662987
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403197.61715481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.13084383
PAW double counting = 61909.51648461 -60286.39622732
entropy T*S EENTRO = -0.02208242
eigenvalues EBANDS = -2365.82644643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.02476785 eV
energy without entropy = -407.00268543 energy(sigma->0) = -407.01740704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13236
total energy-change (2. order) : 0.4345487E+00 (-0.1685083E-01)
number of electron 674.0000012 magnetization 34.2708639
augmentation part 200.0893986 magnetization 24.1824717
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.216848 electrons x Angstroem
Tr[quadrupol] -14427.636469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001376 eV
added-field ion interaction 8.295796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68247E+00 rms(broyden)= 0.68246E+00
rms(prec ) = 0.78083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
4.9348 4.9065 2.3785 1.3941 1.3941 0.6870 0.6870 0.7330 0.7330 0.7364
0.7364 0.5806 0.3516 0.3516 0.3563 0.2129 0.1297 0.2999 0.2431 0.2482
0.2226 0.1824 0.1878 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.94669137
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403177.88944149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.97383350
PAW double counting = 61926.99554363 -60303.71636189
entropy T*S EENTRO = -0.00768559
eigenvalues EBANDS = -2390.14598353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.59021919 eV
energy without entropy = -406.58253360 energy(sigma->0) = -406.58765733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10334
total energy-change (2. order) :-0.1909622E+00 (-0.3829223E-03)
number of electron 674.0000012 magnetization 23.2145964
augmentation part 200.0891254 magnetization 13.1603298
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.209753 electrons x Angstroem
Tr[quadrupol] -14427.734297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001287 eV
added-field ion interaction 8.650196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68180E+00 rms(broyden)= 0.68180E+00
rms(prec ) = 0.78139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9769
6.8101 2.2546 2.2546 2.3105 1.4021 1.4021 0.8461 0.8461 0.6860 0.6860
0.6544 0.6544 0.5768 0.3516 0.3516 0.3528 0.1297 0.3058 0.2857 0.2508
0.2421 0.2227 0.1824 0.1880 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.30117962
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403178.57876036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.77950855
PAW double counting = 61925.86176672 -60302.57029116
entropy T*S EENTRO = -0.00790206
eigenvalues EBANDS = -2389.81986748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.78118135 eV
energy without entropy = -406.77327929 energy(sigma->0) = -406.77854733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17355
total energy-change (2. order) :-0.2419807E+01 (-0.1177077E+00)
number of electron 674.0000012 magnetization 16.8340454
augmentation part 199.9758085 magnetization 11.1567000
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.115985 electrons x Angstroem
Tr[quadrupol] -14432.625278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction -4.091118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54623E+00 rms(broyden)= 0.54619E+00
rms(prec ) = 0.57093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0479
8.2986 2.7483 2.7483 2.2491 1.3943 1.3943 0.8782 0.8782 0.6854 0.6854
0.6766 0.6766 0.5711 0.3516 0.3516 0.3578 0.3578 0.1297 0.2994 0.2629
0.2456 0.2369 0.2229 0.1824 0.1879 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56075958
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403252.41195503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33295691
PAW double counting = 61806.89898016 -60183.31443393
entropy T*S EENTRO = -0.02946049
eigenvalues EBANDS = -2303.49102051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20098849 eV
energy without entropy = -409.17152800 energy(sigma->0) = -409.19116832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16515
total energy-change (2. order) :-0.1330719E+01 (-0.3768235E-01)
number of electron 674.0000012 magnetization 13.1223817
augmentation part 199.5692430 magnetization 9.5995403
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.334658 electrons x Angstroem
Tr[quadrupol] -14435.628701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003276 eV
added-field ion interaction -11.804281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68336E+00 rms(broyden)= 0.68242E+00
rms(prec ) = 0.73493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0496
9.0216 2.8597 2.8597 2.2742 1.3974 1.3974 0.8487 0.8487 0.6854 0.6854
0.6902 0.6902 0.5873 0.3516 0.3516 0.3624 0.3624 0.1297 0.2930 0.2834
0.2446 0.2384 0.2229 0.1824 0.1879 0.1749 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.84471343
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403295.20854052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17961726
PAW double counting = 61762.87934846 -60139.30082347
entropy T*S EENTRO = -0.01165537
eigenvalues EBANDS = -2253.16755205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53170744 eV
energy without entropy = -410.52005207 energy(sigma->0) = -410.52782232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15022
total energy-change (2. order) :-0.5411440E+00 (-0.1549721E-01)
number of electron 674.0000012 magnetization 4.7630011
augmentation part 199.8709161 magnetization 2.6083280
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.391129 electrons x Angstroem
Tr[quadrupol] -14436.408244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004475 eV
added-field ion interaction -13.796171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47067E+00 rms(broyden)= 0.47038E+00
rms(prec ) = 0.50549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
12.8082 2.7964 2.7964 2.2068 1.4443 1.4443 0.6848 0.6848 0.8117 0.8117
0.7335 0.7335 0.6012 0.3528 0.3528 0.3487 0.3487 0.3869 0.3580 0.1297
0.2990 0.2431 0.2479 0.2226 0.1824 0.1880 0.1749 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.85162491
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403293.12397005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.76025471
PAW double counting = 61695.20101182 -60071.34058799
entropy T*S EENTRO = -0.00560892
eigenvalues EBANDS = -2253.66876077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07285147 eV
energy without entropy = -411.06724255 energy(sigma->0) = -411.07098183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16354
total energy-change (2. order) :-0.1247932E+01 (-0.3866310E-01)
number of electron 674.0000012 magnetization 5.2034100
augmentation part 199.2026367 magnetization 4.7752805
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.665552 electrons x Angstroem
Tr[quadrupol] -14440.141695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012959 eV
added-field ion interaction -19.504319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88431E+00 rms(broyden)= 0.88281E+00
rms(prec ) = 0.10272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
12.6621 2.7807 2.7807 2.2220 1.4398 1.4398 0.6848 0.6848 0.7944 0.7944
0.7384 0.7384 0.6199 0.3515 0.3515 0.3549 0.3549 0.3846 0.3617 0.1297
0.2984 0.2429 0.2482 0.2226 0.1824 0.1880 0.1748 0.1669 0.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.13499325
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403342.22900678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14192074
PAW double counting = 61652.60179864 -60029.04132730
entropy T*S EENTRO = 0.03412770
eigenvalues EBANDS = -2199.21647422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32078314 eV
energy without entropy = -412.35491084 energy(sigma->0) = -412.33215904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) : 0.3901652E+00 (-0.1231147E-02)
number of electron 674.0000012 magnetization 7.6069826
augmentation part 199.2978965 magnetization 6.9529340
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.610497 electrons x Angstroem
Tr[quadrupol] -14438.559001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010903 eV
added-field ion interaction -39.748731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81300E+00 rms(broyden)= 0.81298E+00
rms(prec ) = 0.94719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
12.5906 2.6982 2.6982 2.2154 1.4948 1.4948 0.7574 0.7574 0.6808 0.6808
0.6423 0.6423 0.6822 0.6495 0.6495 0.3516 0.3516 0.3858 0.3542 0.2991
0.1297 0.2437 0.2467 0.2226 0.2040 0.2040 0.1881 0.1824 0.1750 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.89263605
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403330.53175153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.28966877
PAW double counting = 61642.72402723 -60019.14771930
entropy T*S EENTRO = 0.02591183
eigenvalues EBANDS = -2190.43657579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93061792 eV
energy without entropy = -411.95652975 energy(sigma->0) = -411.93925519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13661
total energy-change (2. order) :-0.4784048E+00 (-0.5179771E-02)
number of electron 674.0000012 magnetization 7.1536067
augmentation part 200.0287618 magnetization 6.0759718
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.460601 electrons x Angstroem
Tr[quadrupol] -14436.461860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006207 eV
added-field ion interaction -38.234705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37505E+00 rms(broyden)= 0.37092E+00
rms(prec ) = 0.42824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
13.6653 2.7352 2.7352 2.0502 1.5734 1.5734 0.9280 0.9280 0.7950 0.7950
0.6862 0.6862 0.6404 0.6404 0.6307 0.4467 0.3516 0.3516 0.3707 0.3077
0.3077 0.1297 0.2460 0.2431 0.2227 0.1988 0.1988 0.1824 0.1880 0.1750
0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.41135938
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403290.83004624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47190048
PAW double counting = 61654.09504490 -60030.74101914
entropy T*S EENTRO = 0.00982223
eigenvalues EBANDS = -2231.07926913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.40902270 eV
energy without entropy = -412.41884492 energy(sigma->0) = -412.41229677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14696
total energy-change (2. order) :-0.1401773E+01 (-0.6418702E-02)
number of electron 674.0000012 magnetization 5.6884944
augmentation part 200.0232656 magnetization 4.7519365
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.473967 electrons x Angstroem
Tr[quadrupol] -14436.248872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006572 eV
added-field ion interaction -43.586591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33523E+00 rms(broyden)= 0.33504E+00
rms(prec ) = 0.38483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
15.1659 2.7963 2.7963 1.9178 1.6883 1.6883 1.0966 1.0966 0.8369 0.8369
0.6857 0.6857 0.6118 0.6118 0.5530 0.4606 0.4606 0.3516 0.3516 0.3445
0.1297 0.3021 0.3021 0.2435 0.2460 0.2226 0.1975 0.1975 0.1824 0.1880
0.1749 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.05910770
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403287.06486604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00236319
PAW double counting = 61703.84704936 -60081.11475724
entropy T*S EENTRO = 0.01180953
eigenvalues EBANDS = -2228.80468702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81079570 eV
energy without entropy = -413.82260523 energy(sigma->0) = -413.81473221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14459
total energy-change (2. order) :-0.8365027E+00 (-0.5876518E-02)
number of electron 674.0000012 magnetization 3.7052340
augmentation part 200.0336313 magnetization 2.9493740
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.561130 electrons x Angstroem
Tr[quadrupol] -14437.393688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009211 eV
added-field ion interaction -29.837740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30162E+00 rms(broyden)= 0.30161E+00
rms(prec ) = 0.34718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
17.5874 2.7187 2.7187 1.8425 1.8425 1.7415 1.2162 1.2162 0.8470 0.8470
0.6853 0.6853 0.6265 0.6265 0.5576 0.5576 0.5545 0.3516 0.3516 0.3696
0.3227 0.3022 0.1297 0.1992 0.1992 0.2444 0.2444 0.2226 0.2110 0.1824
0.1880 0.1750 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.80531923
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403278.74668486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05648999
PAW double counting = 61723.07148163 -60100.70525955
entropy T*S EENTRO = 0.00788817
eigenvalues EBANDS = -2250.38971784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64729841 eV
energy without entropy = -414.65518658 energy(sigma->0) = -414.64992780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13336
total energy-change (2. order) :-0.2989721E+00 (-0.3276023E-02)
number of electron 674.0000012 magnetization 1.4729120
augmentation part 200.0520234 magnetization 1.0692780
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.619772 electrons x Angstroem
Tr[quadrupol] -14438.460208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011237 eV
added-field ion interaction -20.011871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28673E+00 rms(broyden)= 0.28673E+00
rms(prec ) = 0.34983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2851
19.9207 2.5739 2.5739 2.0597 2.0597 1.5560 1.3501 1.3501 0.6854 0.6854
0.7777 0.7777 0.7390 0.7390 0.5863 0.5703 0.5703 0.3516 0.3516 0.3851
0.3357 0.3004 0.1297 0.2682 0.2484 0.2422 0.2227 0.1979 0.1979 0.1880
0.1824 0.1689 0.1751 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.62916271
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403275.38599721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65892020
PAW double counting = 61719.92905332 -60097.72389953
entropy T*S EENTRO = 0.00414508
eigenvalues EBANDS = -2263.31083995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94627055 eV
energy without entropy = -414.95041563 energy(sigma->0) = -414.94765224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13052
total energy-change (2. order) :-0.1515682E+00 (-0.2828153E-02)
number of electron 674.0000012 magnetization 1.1728876
augmentation part 200.0758556 magnetization 1.2225055
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.668281 electrons x Angstroem
Tr[quadrupol] -14439.168698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013065 eV
added-field ion interaction -15.596513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29140E+00 rms(broyden)= 0.29140E+00
rms(prec ) = 0.37521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
20.4773 2.5346 2.5346 2.1555 2.1555 1.6403 1.3696 1.3696 0.6857 0.6857
0.7964 0.7964 0.7342 0.7342 0.6161 0.5668 0.5668 0.3516 0.3516 0.4274
0.3516 0.1297 0.2946 0.2946 0.2744 0.2445 0.2445 0.2226 0.1986 0.1986
0.1824 0.1880 0.1748 0.1692 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.04269293
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403271.06286473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35987736
PAW double counting = 61717.46258586 -60095.47682988
entropy T*S EENTRO = 0.00537065
eigenvalues EBANDS = -2271.68185578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09783877 eV
energy without entropy = -415.10320942 energy(sigma->0) = -415.09962899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) :-0.2404973E+00 (-0.8693054E-03)
number of electron 674.0000012 magnetization 1.1616809
augmentation part 200.0705895 magnetization 1.2295442
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.674192 electrons x Angstroem
Tr[quadrupol] -14439.128569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013297 eV
added-field ion interaction -11.711401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25203E+00 rms(broyden)= 0.25202E+00
rms(prec ) = 0.32099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
20.9151 2.5334 2.5334 2.4242 2.4242 1.7434 1.3480 1.3480 0.8822 0.8822
0.6868 0.6868 0.7254 0.7254 0.6128 0.6128 0.5735 0.5735 0.3516 0.3516
0.3790 0.3790 0.1297 0.3197 0.3031 0.2467 0.2467 0.2421 0.2227 0.1985
0.1985 0.1824 0.1880 0.1749 0.1679 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.92757232
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403261.78246058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00101181
PAW double counting = 61721.05418326 -60099.17937419
entropy T*S EENTRO = 0.00546798
eigenvalues EBANDS = -2284.61792150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33833607 eV
energy without entropy = -415.34380405 energy(sigma->0) = -415.34015873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.2556784E+00 (-0.9114801E-03)
number of electron 674.0000012 magnetization 1.2431125
augmentation part 199.9353380 magnetization 1.1373930
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.679643 electrons x Angstroem
Tr[quadrupol] -14438.779632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013513 eV
added-field ion interaction -9.778313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25006E+00 rms(broyden)= 0.24977E+00
rms(prec ) = 0.29216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
21.5132 2.5444 2.5444 2.4802 2.4802 1.8155 1.3664 1.3664 0.9577 0.9577
0.7564 0.7564 0.6864 0.6864 0.6141 0.6141 0.5550 0.5441 0.5441 0.3516
0.3516 0.3744 0.3310 0.1297 0.2939 0.2939 0.2472 0.2472 0.2411 0.2227
0.1988 0.1988 0.1824 0.1880 0.1749 0.1684 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.86044496
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403249.35576625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60961098
PAW double counting = 61732.63550467 -60110.91307909
entropy T*S EENTRO = -0.00028747
eigenvalues EBANDS = -2298.68362710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59401449 eV
energy without entropy = -415.59372702 energy(sigma->0) = -415.59391867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10932
total energy-change (2. order) :-0.2150513E+00 (-0.6623910E-03)
number of electron 674.0000012 magnetization 1.2470396
augmentation part 200.0324545 magnetization 1.1041126
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.657182 electrons x Angstroem
Tr[quadrupol] -14438.140262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012635 eV
added-field ion interaction -9.455145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16864E+00 rms(broyden)= 0.16858E+00
rms(prec ) = 0.19173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
22.0570 2.5193 2.5193 2.5328 2.5328 1.8650 1.3916 1.3916 1.0434 1.0434
0.7749 0.7749 0.6858 0.6858 0.6747 0.6747 0.5911 0.5911 0.6001 0.3516
0.3516 0.4295 0.3605 0.1297 0.3122 0.3122 0.2994 0.1987 0.1987 0.2455
0.2455 0.2411 0.2227 0.1824 0.1880 0.1749 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.18449090
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403232.53970122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27565805
PAW double counting = 61733.29009087 -60111.66116828
entropy T*S EENTRO = 0.00189084
eigenvalues EBANDS = -2315.61351172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80906575 eV
energy without entropy = -415.81095659 energy(sigma->0) = -415.80969603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10845
total energy-change (2. order) :-0.1847757E+00 (-0.5687740E-03)
number of electron 674.0000012 magnetization 0.9762441
augmentation part 200.0849107 magnetization 0.8936482
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.617538 electrons x Angstroem
Tr[quadrupol] -14436.803870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011156 eV
added-field ion interaction -25.467227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13109E+00 rms(broyden)= 0.13103E+00
rms(prec ) = 0.15250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
22.6586 2.8762 2.8762 2.5137 2.5137 1.7668 1.4151 1.4151 1.1410 1.1410
0.6859 0.6859 0.7645 0.7645 0.7558 0.7558 0.5999 0.5999 0.5573 0.5573
0.3516 0.3516 0.3656 0.3656 0.1297 0.3086 0.3086 0.1988 0.1988 0.2795
0.2227 0.2455 0.2455 0.2407 0.1824 0.1880 0.1749 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.17388751
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403218.00408399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01000061
PAW double counting = 61732.09419095 -60110.51354450
entropy T*S EENTRO = 0.00138021
eigenvalues EBANDS = -2314.00885707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99384147 eV
energy without entropy = -415.99522168 energy(sigma->0) = -415.99430154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11233
total energy-change (2. order) :-0.3205265E-01 (-0.5577639E-03)
number of electron 674.0000012 magnetization 0.8849098
augmentation part 200.1447991 magnetization 0.9051907
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.588916 electrons x Angstroem
Tr[quadrupol] -14436.551573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010146 eV
added-field ion interaction -15.501356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94776E-01 rms(broyden)= 0.94630E-01
rms(prec ) = 0.10518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
22.7354 2.9630 2.9630 2.5208 2.5208 1.7133 1.4732 1.4732 1.1271 1.1271
0.8021 0.8021 0.6860 0.6860 0.7607 0.7607 0.5868 0.5868 0.5526 0.5526
0.3516 0.3516 0.4233 0.3902 0.1297 0.3320 0.3012 0.3012 0.1987 0.1987
0.2752 0.2227 0.2455 0.2455 0.2405 0.1824 0.1880 0.1749 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.14076877
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403200.77914171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90061109
PAW double counting = 61736.08887086 -60114.57891391
entropy T*S EENTRO = 0.00318640
eigenvalues EBANDS = -2341.05446045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02589412 eV
energy without entropy = -416.02908051 energy(sigma->0) = -416.02695625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10520
total energy-change (2. order) :-0.1052965E+00 (-0.2062121E-03)
number of electron 674.0000012 magnetization 0.8673140
augmentation part 200.1540124 magnetization 0.8867479
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.565323 electrons x Angstroem
Tr[quadrupol] -14436.267693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009350 eV
added-field ion interaction -11.506952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79786E-01 rms(broyden)= 0.79770E-01
rms(prec ) = 0.86269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3102
22.7734 3.0596 3.0596 2.5323 2.5323 1.6746 1.6330 1.6330 1.0501 1.0501
0.9571 0.9571 0.6863 0.6863 0.7368 0.7368 0.6388 0.6388 0.5600 0.5600
0.5655 0.3516 0.3516 0.3853 0.1297 0.3516 0.1988 0.1988 0.3122 0.3122
0.3013 0.2681 0.2227 0.2455 0.2455 0.2406 0.1824 0.1880 0.1749 0.1681
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.13596964
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403190.22091056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75630715
PAW double counting = 61741.26084263 -60119.80111806
entropy T*S EENTRO = 0.00191424
eigenvalues EBANDS = -2355.51738048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13119061 eV
energy without entropy = -416.13310485 energy(sigma->0) = -416.13182869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12173
total energy-change (2. order) :-0.1383566E+00 (-0.6085175E-03)
number of electron 674.0000012 magnetization 0.7866789
augmentation part 200.1744948 magnetization 0.7758182
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.501444 electrons x Angstroem
Tr[quadrupol] -14434.711587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007356 eV
added-field ion interaction -19.183395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59637E-01 rms(broyden)= 0.59623E-01
rms(prec ) = 0.63459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
22.7667 3.2169 3.2169 2.5363 2.5363 1.9114 1.9114 1.6638 1.1905 1.1905
0.8949 0.8949 0.6862 0.6862 0.7441 0.7441 0.6710 0.6710 0.6042 0.5552
0.5552 0.5175 0.3516 0.3516 0.3632 0.3632 0.1297 0.3083 0.3083 0.1988
0.1988 0.2803 0.2227 0.2456 0.2456 0.2413 0.2365 0.1824 0.1880 0.1749
0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.46151989
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403165.16417451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52834638
PAW double counting = 61750.23228612 -60128.86739501
entropy T*S EENTRO = 0.00075425
eigenvalues EBANDS = -2372.71406916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26954722 eV
energy without entropy = -416.27030147 energy(sigma->0) = -416.26979864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12343
total energy-change (2. order) :-0.1000713E+00 (-0.6619719E-03)
number of electron 674.0000012 magnetization 0.6600742
augmentation part 200.1913458 magnetization 0.6318643
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.441724 electrons x Angstroem
Tr[quadrupol] -14433.536337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005708 eV
added-field ion interaction -18.216668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56037E-01 rms(broyden)= 0.56028E-01
rms(prec ) = 0.60621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
22.7456 4.0437 2.9137 2.5342 2.5342 2.0935 2.0935 1.6610 1.2362 1.2362
0.8436 0.8436 0.6861 0.6861 0.7488 0.7488 0.6838 0.6838 0.6395 0.6395
0.5802 0.5802 0.3516 0.3516 0.3706 0.3706 0.1297 0.3082 0.3082 0.2941
0.1988 0.1988 0.2619 0.2227 0.2455 0.2455 0.2404 0.1880 0.1824 0.1749
0.1681 0.1666 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.42989495
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403139.99952531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34758210
PAW double counting = 61757.63340531 -60136.33776218
entropy T*S EENTRO = 0.00034829
eigenvalues EBANDS = -2398.69674650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36961851 eV
energy without entropy = -416.36996680 energy(sigma->0) = -416.36973461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11984
total energy-change (2. order) :-0.6089109E-01 (-0.5756302E-03)
number of electron 674.0000012 magnetization 0.5406951
augmentation part 200.2026105 magnetization 0.5100759
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.396946 electrons x Angstroem
Tr[quadrupol] -14432.723660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004610 eV
added-field ion interaction -15.185681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44157E-01 rms(broyden)= 0.44153E-01
rms(prec ) = 0.47852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
22.7074 4.4353 2.9860 2.5311 2.5311 2.1722 2.1722 1.6836 1.2529 1.2529
0.8579 0.8579 0.6861 0.6861 0.7542 0.7542 0.6921 0.6921 0.6803 0.6803
0.6034 0.6034 0.4890 0.3516 0.3516 0.3602 0.3602 0.1297 0.3086 0.3086
0.1988 0.1988 0.2840 0.2227 0.2519 0.2455 0.2455 0.2405 0.1824 0.1880
0.1749 0.1681 0.1666 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.46198051
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403120.51657095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23558659
PAW double counting = 61761.65748973 -60140.39753998
entropy T*S EENTRO = 0.00027770
eigenvalues EBANDS = -2421.12491802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43050960 eV
energy without entropy = -416.43078730 energy(sigma->0) = -416.43060217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) :-0.6214166E-01 (-0.4484656E-03)
number of electron 674.0000012 magnetization -0.2715331
augmentation part 200.2076264 magnetization -0.2964491
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.373818 electrons x Angstroem
Tr[quadrupol] -14432.381342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004088 eV
added-field ion interaction -10.954916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37023E-01 rms(broyden)= 0.37022E-01
rms(prec ) = 0.40319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
23.3542 3.9478 2.4826 2.4826 2.7062 1.9179 1.9179 1.3449 1.3449 0.7485
0.7485 0.7557 0.7557 0.7276 0.7276 0.6510 0.6510 0.5933 0.5933 0.3940
0.3940 0.1704 0.1704 0.3622 0.3622 0.3311 0.3122 0.3051 0.2800 0.1666
0.1666 0.1644 0.1662 0.1754 0.1883 0.1832 0.2268 0.2419 0.2479 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.69326720
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403109.76664877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16019132
PAW double counting = 61762.17358438 -60140.91185836
entropy T*S EENTRO = 0.00028808
eigenvalues EBANDS = -2436.09465994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49265126 eV
energy without entropy = -416.49293934 energy(sigma->0) = -416.49274729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13603
total energy-change (2. order) :-0.1033893E+00 (-0.1632756E-02)
number of electron 674.0000012 magnetization -0.1591446
augmentation part 200.2045973 magnetization -0.0331844
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.399045 electrons x Angstroem
Tr[quadrupol] -14432.396320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004658 eV
added-field ion interaction -12.884790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42118E-01 rms(broyden)= 0.42116E-01
rms(prec ) = 0.44490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
23.3175 4.9251 2.9853 2.4685 2.4685 1.8351 1.6965 1.6965 1.2210 0.7518
0.7518 0.7736 0.7736 0.6847 0.6847 0.6491 0.6491 0.6159 0.6159 0.4156
0.4156 0.1694 0.1694 0.3797 0.3797 0.3534 0.3264 0.3095 0.3036 0.1679
0.1679 0.1645 0.1662 0.1754 0.1884 0.1833 0.2778 0.2270 0.2419 0.2445
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.76282278
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403112.23206171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08683714
PAW double counting = 61748.91272128 -60127.56778128
entropy T*S EENTRO = 0.00131441
eigenvalues EBANDS = -2431.81307804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59604058 eV
energy without entropy = -416.59735499 energy(sigma->0) = -416.59647872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11335
total energy-change (2. order) :-0.2966044E-01 (-0.2600326E-03)
number of electron 674.0000012 magnetization 0.1099322
augmentation part 200.2010099 magnetization 0.2017260
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.390120 electrons x Angstroem
Tr[quadrupol] -14432.091659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004452 eV
added-field ion interaction -11.432647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31870E-01 rms(broyden)= 0.31870E-01
rms(prec ) = 0.33053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
23.1477 6.0062 3.1212 2.4641 2.4641 1.7831 1.7831 1.7812 1.1390 0.9401
0.9401 0.7544 0.7544 0.6989 0.6989 0.7073 0.5909 0.5909 0.5741 0.5741
0.4553 0.3847 0.3847 0.1696 0.1696 0.3531 0.3531 0.3161 0.3161 0.3029
0.2784 0.1707 0.1707 0.1648 0.1662 0.1755 0.1837 0.1884 0.2278 0.2405
0.2448 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.21517167
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403106.01696341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05140430
PAW double counting = 61748.19579184 -60126.82634704
entropy T*S EENTRO = 0.00110475
eigenvalues EBANDS = -2439.49904797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62570102 eV
energy without entropy = -416.62680578 energy(sigma->0) = -416.62606928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) :-0.4179125E-01 (-0.2702267E-03)
number of electron 674.0000012 magnetization 0.1828242
augmentation part 200.1935941 magnetization 0.2071582
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.382442 electrons x Angstroem
Tr[quadrupol] -14431.827562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004279 eV
added-field ion interaction -10.066593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26867E-01 rms(broyden)= 0.26867E-01
rms(prec ) = 0.28411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
23.1064 7.1974 3.1679 2.4727 2.4727 1.7130 1.7130 1.6116 1.6116 0.9652
0.9652 0.7602 0.7602 0.7023 0.7023 0.7723 0.6729 0.5622 0.5622 0.6092
0.5179 0.4001 0.4001 0.1708 0.1708 0.3676 0.3525 0.1710 0.1710 0.1648
0.1662 0.1755 0.1837 0.1884 0.3308 0.3231 0.3050 0.2935 0.2774 0.2279
0.2411 0.2439 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.58139917
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403101.72895486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02264955
PAW double counting = 61751.31851368 -60129.93109173
entropy T*S EENTRO = 0.00094900
eigenvalues EBANDS = -2445.18414191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66749228 eV
energy without entropy = -416.66844128 energy(sigma->0) = -416.66780861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11649
total energy-change (2. order) :-0.5108919E-01 (-0.2109023E-03)
number of electron 674.0000012 magnetization 0.0928458
augmentation part 200.1906770 magnetization 0.0857268
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.376851 electrons x Angstroem
Tr[quadrupol] -14430.834541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004155 eV
added-field ion interaction -24.536310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23136E-01 rms(broyden)= 0.23135E-01
rms(prec ) = 0.24891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
23.2078 7.8576 3.1597 2.4709 2.4709 1.8311 1.8311 1.6154 1.6154 1.1595
0.7640 0.7640 0.8465 0.8465 0.6998 0.6998 0.6540 0.5479 0.5479 0.5464
0.5366 0.5366 0.4130 0.4130 0.1698 0.1698 0.3592 0.3531 0.1695 0.1695
0.1647 0.1662 0.1755 0.1837 0.1883 0.3343 0.3079 0.3079 0.2858 0.2722
0.2276 0.2420 0.2440 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.11180619
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403098.34477058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98116712
PAW double counting = 61756.07473545 -60134.70613336
entropy T*S EENTRO = 0.00086914
eigenvalues EBANDS = -2434.08944024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71858147 eV
energy without entropy = -416.71945061 energy(sigma->0) = -416.71887118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10751
total energy-change (2. order) :-0.2722916E-01 (-0.5515963E-04)
number of electron 674.0000012 magnetization 0.0465988
augmentation part 200.1935428 magnetization 0.0503308
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.382961 electrons x Angstroem
Tr[quadrupol] -14430.432674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004290 eV
added-field ion interaction -31.789806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18518E-01 rms(broyden)= 0.18518E-01
rms(prec ) = 0.19871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
19.2363 6.2641 2.0087 2.0087 2.3268 1.8497 1.4501 1.3755 1.3755 1.1659
0.7660 0.7660 0.7680 0.7680 0.6477 0.6477 0.5480 0.5480 0.4633 0.4633
0.1641 0.1641 0.4051 0.4051 0.3551 0.1467 0.3293 0.3229 0.1663 0.1654
0.1750 0.1884 0.2076 0.2215 0.2215 0.2864 0.2765 0.2713 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.85817411
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403097.12608124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94968506
PAW double counting = 61756.78912978 -60135.44478030
entropy T*S EENTRO = 0.00074197
eigenvalues EBANDS = -2428.02586483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74581063 eV
energy without entropy = -416.74655260 energy(sigma->0) = -416.74605795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.3001447E-01 (-0.5979194E-04)
number of electron 674.0000012 magnetization 0.0030011
augmentation part 200.1943340 magnetization 0.0101043
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.393050 electrons x Angstroem
Tr[quadrupol] -14430.995739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004520 eV
added-field ion interaction -22.072881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16590E-01 rms(broyden)= 0.16590E-01
rms(prec ) = 0.18738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
19.6564 7.0595 2.0174 2.0174 2.3081 1.9179 1.7520 1.3007 1.3007 1.2101
0.8364 0.8364 0.7577 0.7577 0.7484 0.6576 0.4703 0.4703 0.5128 0.5128
0.5164 0.4126 0.1670 0.1670 0.3483 0.3483 0.3330 0.1439 0.3059 0.1663
0.1654 0.1750 0.1882 0.2856 0.2783 0.2080 0.2177 0.2177 0.2590 0.2472
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.57487028
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403098.00119654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92053769
PAW double counting = 61756.01391277 -60134.67037038
entropy T*S EENTRO = 0.00067166
eigenvalues EBANDS = -2436.86743541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77582511 eV
energy without entropy = -416.77649676 energy(sigma->0) = -416.77604899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.4111728E-01 (-0.6594498E-04)
number of electron 674.0000012 magnetization 0.0548441
augmentation part 200.1955298 magnetization 0.0646436
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.398155 electrons x Angstroem
Tr[quadrupol] -14430.363421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004638 eV
added-field ion interaction -33.051078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14356E-01 rms(broyden)= 0.14355E-01
rms(prec ) = 0.16712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
19.6745 7.7772 2.0028 2.0028 2.1769 2.1769 1.8622 1.3998 1.3998 1.2266
0.9030 0.7690 0.7690 0.8041 0.8041 0.6286 0.4865 0.4865 0.5340 0.5340
0.5413 0.1628 0.1628 0.4133 0.3739 0.1437 0.3536 0.3430 0.3236 0.1654
0.1662 0.1750 0.1882 0.2071 0.2209 0.2209 0.2895 0.2817 0.2764 0.2496
0.2496 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.59655522
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403096.44760294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87869542
PAW double counting = 61755.84766591 -60134.50611307
entropy T*S EENTRO = 0.00066479
eigenvalues EBANDS = -2427.43999255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81694239 eV
energy without entropy = -416.81760718 energy(sigma->0) = -416.81716398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10667
total energy-change (2. order) :-0.3062842E-01 (-0.3059532E-04)
number of electron 674.0000012 magnetization 0.0527153
augmentation part 200.1952606 magnetization 0.0482822
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.400240 electrons x Angstroem
Tr[quadrupol] -14430.063450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004686 eV
added-field ion interaction -38.000760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12645E-01 rms(broyden)= 0.12645E-01
rms(prec ) = 0.15273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
19.6993 8.2843 2.0124 2.0124 2.2693 2.2693 1.8883 1.5230 1.5230 1.1436
1.0208 0.7761 0.7761 0.7949 0.7949 0.6500 0.6500 0.6224 0.4709 0.4709
0.5170 0.4427 0.1464 0.1464 0.4233 0.3562 0.3562 0.3345 0.1523 0.1652
0.1663 0.1750 0.3136 0.1883 0.2071 0.2295 0.2295 0.2890 0.2765 0.2765
0.2471 0.2471 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.64682478
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403095.62767574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85289884
PAW double counting = 61756.32155529 -60134.97606063
entropy T*S EENTRO = 0.00064744
eigenvalues EBANDS = -2423.31894561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84757081 eV
energy without entropy = -416.84821825 energy(sigma->0) = -416.84778662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9417
total energy-change (2. order) :-0.1805844E-01 (-0.1186628E-04)
number of electron 674.0000012 magnetization 0.0309493
augmentation part 200.1955430 magnetization 0.0243349
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.400955 electrons x Angstroem
Tr[quadrupol] -14429.926131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004703 eV
added-field ion interaction -40.461212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11205E-01 rms(broyden)= 0.11205E-01
rms(prec ) = 0.13224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
19.7642 8.8570 2.4008 2.4008 2.0144 2.0144 1.8895 1.5720 1.5720 1.1467
1.1467 0.7987 0.7987 0.8051 0.8051 0.7055 0.7055 0.6374 0.4779 0.4779
0.5010 0.5010 0.1422 0.1422 0.4052 0.3805 0.3805 0.3571 0.3221 0.3221
0.1546 0.1652 0.1663 0.1749 0.1882 0.2066 0.2300 0.2300 0.2886 0.2770
0.2735 0.2456 0.2456 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.18635623
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403095.36023274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83866510
PAW double counting = 61756.59656683 -60135.24822930
entropy T*S EENTRO = 0.00067235
eigenvalues EBANDS = -2421.13261253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86562925 eV
energy without entropy = -416.86630160 energy(sigma->0) = -416.86585337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9764
total energy-change (2. order) :-0.1498281E-01 (-0.1287265E-04)
number of electron 674.0000012 magnetization 0.0263657
augmentation part 200.1964640 magnetization 0.0215283
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.399158 electrons x Angstroem
Tr[quadrupol] -14430.640812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004661 eV
added-field ion interaction -25.988711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10435E-01 rms(broyden)= 0.10435E-01
rms(prec ) = 0.12281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
15.4675 9.4564 2.7412 1.7111 1.7111 2.1351 1.7279 1.7279 1.6175 0.9144
0.9144 0.8164 0.7369 0.7369 0.6112 0.5275 0.5275 0.5099 0.5099 0.1281
0.1281 0.4282 0.4282 0.4127 0.3754 0.3283 0.3283 0.1884 0.1750 0.1641
0.1641 0.1662 0.3071 0.2462 0.2462 0.2804 0.2715 0.2463 0.2463 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.65889867
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403095.02567815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82623621
PAW double counting = 61756.35899143 -60135.00677493
entropy T*S EENTRO = 0.00072483
eigenvalues EBANDS = -2435.94619495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88061206 eV
energy without entropy = -416.88133690 energy(sigma->0) = -416.88085367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8426
total energy-change (2. order) :-0.4514468E-02 (-0.5132269E-05)
number of electron 674.0000012 magnetization 0.0119521
augmentation part 200.1972136 magnetization 0.0069694
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.401485 electrons x Angstroem
Tr[quadrupol] -14430.185560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004716 eV
added-field ion interaction -34.525348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93104E-02 rms(broyden)= 0.93102E-02
rms(prec ) = 0.11254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
15.6541 9.7632 2.9957 1.7395 1.7395 2.1724 1.7241 1.7241 1.5856 0.9896
0.9075 0.9075 0.7338 0.7338 0.6883 0.5192 0.5192 0.5148 0.5148 0.4880
0.4880 0.1194 0.1428 0.1428 0.3956 0.3956 0.3757 0.1882 0.1753 0.1662
0.1652 0.2246 0.2246 0.3300 0.3206 0.3096 0.2805 0.2716 0.2463 0.2463
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.12220755
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403094.55326858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82145851
PAW double counting = 61755.68021828 -60134.32422888
entropy T*S EENTRO = 0.00070303
eigenvalues EBANDS = -2427.88540126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88512653 eV
energy without entropy = -416.88582956 energy(sigma->0) = -416.88536087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7276
total energy-change (2. order) :-0.1796465E-02 (-0.2340385E-05)
number of electron 674.0000012 magnetization 0.0096422
augmentation part 200.1981920 magnetization 0.0069850
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.401084 electrons x Angstroem
Tr[quadrupol] -14430.786381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004706 eV
added-field ion interaction -22.524073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85547E-02 rms(broyden)= 0.85546E-02
rms(prec ) = 0.10420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
15.8602 9.8520 3.1935 1.7734 1.7734 2.1923 1.7407 1.7407 1.5164 1.5164
0.8353 0.8353 0.7297 0.7297 0.7858 0.5246 0.5246 0.5833 0.5222 0.4867
0.4867 0.4056 0.4056 0.1038 0.3790 0.1485 0.1485 0.3401 0.1652 0.1662
0.1753 0.1881 0.2285 0.2285 0.3185 0.3185 0.2858 0.2761 0.2718 0.2464
0.2464 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.12349155
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403094.30051194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81984618
PAW double counting = 61755.68190085 -60134.32766802
entropy T*S EENTRO = 0.00071677
eigenvalues EBANDS = -2440.13788320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88692299 eV
energy without entropy = -416.88763976 energy(sigma->0) = -416.88716192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6785
total energy-change (2. order) :-0.8811936E-03 (-0.1413680E-05)
number of electron 674.0000012 magnetization 0.0108968
augmentation part 200.1986815 magnetization 0.0084741
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.400861 electrons x Angstroem
Tr[quadrupol] -14431.081701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004701 eV
added-field ion interaction -16.531494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79989E-02 rms(broyden)= 0.79988E-02
rms(prec ) = 0.98229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
15.8363 9.8842 3.4085 1.8266 1.8266 2.1890 1.9014 1.9014 1.5541 1.5541
0.8482 0.8482 0.7589 0.7589 0.7888 0.5493 0.5493 0.6341 0.5188 0.5188
0.0903 0.4338 0.4338 0.4055 0.4055 0.1631 0.1631 0.3652 0.1653 0.1662
0.1752 0.1880 0.3260 0.3260 0.2206 0.2206 0.3068 0.2825 0.2715 0.2715
0.2477 0.2477 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.11607590
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403094.08156722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81995856
PAW double counting = 61755.98906894 -60134.63650502
entropy T*S EENTRO = 0.00070749
eigenvalues EBANDS = -2446.34872766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88780419 eV
energy without entropy = -416.88851168 energy(sigma->0) = -416.88804002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6441
total energy-change (2. order) :-0.4652088E-03 (-0.9918212E-06)
number of electron 674.0000012 magnetization 0.0009775
augmentation part 200.1991355 magnetization -0.0016846
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.400277 electrons x Angstroem
Tr[quadrupol] -14431.252858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004687 eV
added-field ion interaction -12.924593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74698E-02 rms(broyden)= 0.74696E-02
rms(prec ) = 0.92175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
15.7492 9.9150 3.7048 1.8260 1.8260 2.1703 2.1703 2.0680 1.5084 1.5084
0.9100 0.9100 0.7511 0.7511 0.7905 0.6021 0.6021 0.6139 0.6139 0.5515
0.4457 0.1420 0.1420 0.4120 0.3760 0.3760 0.1394 0.3832 0.3635 0.1653
0.1663 0.1751 0.1880 0.3246 0.3098 0.3098 0.2410 0.2410 0.2805 0.2715
0.2480 0.2480 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.72299013
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403093.82728029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82064171
PAW double counting = 61756.18910572 -60134.83699454
entropy T*S EENTRO = 0.00071440
eigenvalues EBANDS = -2450.21063135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88826940 eV
energy without entropy = -416.88898379 energy(sigma->0) = -416.88850753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6505
total energy-change (2. order) :-0.3419539E-03 (-0.8432242E-06)
number of electron 674.0000012 magnetization -0.0116953
augmentation part 200.1998137 magnetization -0.0121570
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.399458 electrons x Angstroem
Tr[quadrupol] -14431.301099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004668 eV
added-field ion interaction -11.706299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68769E-02 rms(broyden)= 0.68768E-02
rms(prec ) = 0.84430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
12.3757 6.0224 3.4788 2.5053 1.9647 1.7117 1.5049 1.5049 1.2913 1.2913
0.8875 0.7948 0.7948 0.7137 0.7137 0.6589 0.6589 0.5725 0.4373 0.4373
0.1462 0.1462 0.1381 0.3974 0.3974 0.4033 0.1797 0.1652 0.1662 0.2264
0.2264 0.3279 0.3279 0.3124 0.2858 0.2788 0.2710 0.2501 0.2464 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.94130371
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403093.49948026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82104310
PAW double counting = 61756.17831210 -60134.82623129
entropy T*S EENTRO = 0.00072567
eigenvalues EBANDS = -2451.75746919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88861135 eV
energy without entropy = -416.88933702 energy(sigma->0) = -416.88885324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6627
total energy-change (2. order) :-0.2332551E-03 (-0.7667953E-06)
number of electron 674.0000012 magnetization 0.0017041
augmentation part 200.2005117 magnetization 0.0039403
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.398419 electrons x Angstroem
Tr[quadrupol] -14431.285722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004644 eV
added-field ion interaction -11.675861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64214E-02 rms(broyden)= 0.64213E-02
rms(prec ) = 0.77840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
12.6379 7.3250 3.2545 2.6980 1.9839 1.6722 1.5009 1.5009 1.2583 1.2583
0.9305 0.9305 0.8240 0.8240 0.7529 0.7529 0.5706 0.5706 0.4686 0.4686
0.4566 0.1459 0.1459 0.3982 0.3982 0.1353 0.3743 0.1788 0.1652 0.1663
0.3184 0.3184 0.3149 0.2354 0.2354 0.2172 0.2808 0.2724 0.2596 0.2471
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.97176587
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403093.09928191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82087401
PAW double counting = 61756.03035392 -60134.67805360
entropy T*S EENTRO = 0.00073664
eigenvalues EBANDS = -2452.18842436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88884461 eV
energy without entropy = -416.88958125 energy(sigma->0) = -416.88909015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6558
total energy-change (2. order) :-0.7596496E-04 (-0.1039548E-05)
number of electron 674.0000012 magnetization 0.0114386
augmentation part 200.2009228 magnetization 0.0111127
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.396708 electrons x Angstroem
Tr[quadrupol] -14431.262977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004604 eV
added-field ion interaction -11.625710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58160E-02 rms(broyden)= 0.58158E-02
rms(prec ) = 0.70414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
12.6458 9.1140 3.0830 3.0830 1.9864 1.7501 1.4870 1.4870 1.2345 1.2345
1.2723 0.9092 0.8144 0.8144 0.7500 0.7500 0.5671 0.5671 0.5814 0.1224
0.1224 0.4437 0.4437 0.4004 0.4004 0.3884 0.3764 0.1788 0.1638 0.1655
0.1655 0.2010 0.3143 0.3143 0.3048 0.2540 0.2540 0.2815 0.2726 0.2444
0.2473 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.02195668
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403092.62656590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82194861
PAW double counting = 61756.24116329 -60134.88913530
entropy T*S EENTRO = 0.00074477
eigenvalues EBANDS = -2452.71221755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88892057 eV
energy without entropy = -416.88966535 energy(sigma->0) = -416.88916883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6237
total energy-change (2. order) :-0.1152376E-04 (-0.1090932E-05)
number of electron 674.0000012 magnetization 0.0138322
augmentation part 200.2014570 magnetization 0.0115816
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.394677 electrons x Angstroem
Tr[quadrupol] -14431.176342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004557 eV
added-field ion interaction -12.743763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52494E-02 rms(broyden)= 0.52492E-02
rms(prec ) = 0.63396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
12.4434 10.4501 3.1845 3.1845 2.0569 1.8819 1.5141 1.5141 1.1143 1.1143
1.2619 0.8997 0.8345 0.8345 0.7763 0.7763 0.6349 0.6349 0.5828 0.5205
0.1389 0.1389 0.4026 0.4026 0.4112 0.4112 0.3764 0.1806 0.1728 0.1623
0.1664 0.1652 0.2971 0.2971 0.3174 0.3174 0.2946 0.2813 0.2715 0.2443
0.2443 0.2472 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.90395070
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403092.04612640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82273416
PAW double counting = 61756.38901947 -60135.03709218
entropy T*S EENTRO = 0.00074610
eigenvalues EBANDS = -2452.17534877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88893209 eV
energy without entropy = -416.88967820 energy(sigma->0) = -416.88918079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5645
total energy-change (2. order) : 0.2924858E-04 (-0.6430265E-06)
number of electron 674.0000012 magnetization 0.0117463
augmentation part 200.2019339 magnetization 0.0090590
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.393304 electrons x Angstroem
Tr[quadrupol] -14431.099418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004525 eV
added-field ion interaction -13.872877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48520E-02 rms(broyden)= 0.48518E-02
rms(prec ) = 0.58680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
11.7736 11.7736 3.2699 3.2699 2.1343 1.8682 1.5264 1.5264 1.1854 1.1854
1.2434 0.9052 0.8494 0.8494 0.7905 0.7905 0.6352 0.6352 0.5769 0.5602
0.4223 0.4223 0.1428 0.1428 0.4088 0.4088 0.3854 0.1774 0.1727 0.1596
0.1648 0.1656 0.3299 0.3090 0.3090 0.3175 0.3025 0.2810 0.2719 0.2288
0.2288 0.2361 0.2474 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.77486873
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403091.63722132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82319472
PAW double counting = 61756.47922029 -60135.12765868
entropy T*S EENTRO = 0.00074953
eigenvalues EBANDS = -2451.45524095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88890285 eV
energy without entropy = -416.88965237 energy(sigma->0) = -416.88915269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5034
total energy-change (2. order) : 0.1419084E-04 (-0.3185045E-06)
number of electron 674.0000012 magnetization 0.0080422
augmentation part 200.2022833 magnetization 0.0058073
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.392413 electrons x Angstroem
Tr[quadrupol] -14431.088573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004505 eV
added-field ion interaction -13.841472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45706E-02 rms(broyden)= 0.45705E-02
rms(prec ) = 0.55345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
11.1422 9.1825 3.3892 2.5269 1.7877 1.7877 1.4303 1.4303 1.4354 0.9876
0.8405 0.8405 0.7691 0.7691 0.6965 0.6965 0.6498 0.5868 0.0662 0.4601
0.3692 0.3692 0.3943 0.3737 0.1680 0.1680 0.1729 0.1660 0.1653 0.2160
0.2160 0.3328 0.3217 0.3049 0.2261 0.2807 0.2717 0.2523 0.2489 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.80629358
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403091.35815748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82338974
PAW double counting = 61756.52293489 -60135.17164087
entropy T*S EENTRO = 0.00075158
eigenvalues EBANDS = -2451.76564492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88888866 eV
energy without entropy = -416.88964023 energy(sigma->0) = -416.88913918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6318
total energy-change (2. order) : 0.3236895E-04 (-0.9462986E-06)
number of electron 674.0000012 magnetization 0.0105501
augmentation part 200.2030406 magnetization 0.0091277
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.390365 electrons x Angstroem
Tr[quadrupol] -14431.003158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004458 eV
added-field ion interaction -14.933918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39967E-02 rms(broyden)= 0.39964E-02
rms(prec ) = 0.48551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
11.6553 9.8919 3.5574 2.5100 1.7316 1.7316 1.5239 1.5239 1.5389 0.9845
0.8636 0.8636 0.7885 0.7885 0.5970 0.5970 0.6267 0.6267 0.5589 0.5589
0.4186 0.1019 0.3907 0.3762 0.1498 0.1498 0.1714 0.1658 0.1654 0.1790
0.3329 0.3176 0.2410 0.2410 0.2996 0.2816 0.2816 0.2728 0.2578 0.2454
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.71389515
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403090.70372721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82373360
PAW double counting = 61756.62363146 -60135.27281723
entropy T*S EENTRO = 0.00075595
eigenvalues EBANDS = -2451.32751282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88885629 eV
energy without entropy = -416.88961224 energy(sigma->0) = -416.88910827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6166
total energy-change (2. order) : 0.1091602E-03 (-0.9182929E-06)
number of electron 674.0000012 magnetization 0.0065671
augmentation part 200.2036220 magnetization 0.0047166
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.388120 electrons x Angstroem
Tr[quadrupol] -14430.918952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004407 eV
added-field ion interaction -16.006049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34526E-02 rms(broyden)= 0.34522E-02
rms(prec ) = 0.41717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
11.5977 10.3760 4.1243 2.4032 1.9555 1.9555 1.9152 1.4393 1.4393 0.9842
0.8764 0.8764 0.7892 0.7892 0.6316 0.6316 0.6958 0.6958 0.5599 0.5599
0.1298 0.1298 0.4144 0.3908 0.3760 0.1616 0.1719 0.1655 0.1655 0.1784
0.3315 0.3196 0.2761 0.2761 0.3069 0.2815 0.2335 0.2719 0.2673 0.2464
0.2464 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.64181468
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403090.08538371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82456747
PAW double counting = 61756.76472841 -60135.41390563
entropy T*S EENTRO = 0.00076445
eigenvalues EBANDS = -2450.87451762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88874713 eV
energy without entropy = -416.88951158 energy(sigma->0) = -416.88900194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6734
total energy-change (2. order) : 0.5882671E-04 (-0.1895894E-05)
number of electron 674.0000012 magnetization 0.0018918
augmentation part 200.2046827 magnetization 0.0007748
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.384461 electrons x Angstroem
Tr[quadrupol] -14430.760498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004324 eV
added-field ion interaction -18.149319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25875E-02 rms(broyden)= 0.25868E-02
rms(prec ) = 0.31083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
11.9481 10.9142 4.7324 3.2997 2.0793 2.0793 2.0798 1.3091 1.3091 1.2647
0.9793 0.8317 0.8317 0.6497 0.6497 0.7573 0.7573 0.6907 0.6029 0.6029
0.1140 0.1411 0.1411 0.4208 0.4033 0.3729 0.3729 0.1761 0.1657 0.1655
0.1694 0.1954 0.3319 0.3155 0.2977 0.2977 0.2382 0.2382 0.2889 0.2719
0.2580 0.2480 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.49862809
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403089.01995731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82526374
PAW double counting = 61756.94789974 -60135.59738947
entropy T*S EENTRO = 0.00077022
eigenvalues EBANDS = -2449.79708815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88868830 eV
energy without entropy = -416.88945852 energy(sigma->0) = -416.88894504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6865
total energy-change (2. order) : 0.1839019E-04 (-0.2025038E-05)
number of electron 674.0000012 magnetization -0.0015575
augmentation part 200.2057177 magnetization -0.0017830
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.380747 electrons x Angstroem
Tr[quadrupol] -14430.602899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004241 eV
added-field ion interaction -20.245980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17474E-02 rms(broyden)= 0.17463E-02
rms(prec ) = 0.20919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
11.9480 10.9161 6.2025 3.7293 2.1834 2.0203 2.0203 1.3515 1.3515 1.2493
0.9944 0.8306 0.8306 0.7624 0.7624 0.6466 0.6466 0.7209 0.6521 0.6521
0.5003 0.0965 0.4054 0.4054 0.3747 0.1504 0.1504 0.1846 0.1654 0.1654
0.1727 0.1694 0.3511 0.3336 0.2411 0.2411 0.3175 0.2952 0.2917 0.2854
0.2720 0.2563 0.2479 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.40205021
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403087.92145164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82582878
PAW double counting = 61757.12823057 -60135.77802591
entropy T*S EENTRO = 0.00078086
eigenvalues EBANDS = -2448.79926760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88866991 eV
energy without entropy = -416.88945076 energy(sigma->0) = -416.88893019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5772
total energy-change (2. order) : 0.8747578E-05 (-0.7337796E-06)
number of electron 674.0000012 magnetization -0.0015575
augmentation part 200.2057177 magnetization -0.0017830
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.378713 electrons x Angstroem
Tr[quadrupol] -14430.467670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004196 eV
added-field ion interaction -22.397709 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.25036584
Ewald energy TEWEN = 353108.30255151
-Hartree energ DENC = -403087.36009902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82603453
PAW double counting = 61757.23597319 -60135.88607465
entropy T*S EENTRO = 0.00078489
eigenvalues EBANDS = -2447.20883077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88866116 eV
energy without entropy = -416.88944605 energy(sigma->0) = -416.88892279
--------------------------------------------------------------------------------------------------------
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 -73.6891 2 -73.6828 3 -73.6933 4 -73.6787 5 -73.6885
6 -73.6741 7 -73.6869 8 -73.6802 9 -73.6863 10 -73.6842
11 -73.6887 12 -73.6878 13 -73.6815 14 -73.6800 15 -73.6861
16 -73.6797 17 -74.2120 18 -74.2064 19 -74.2094 20 -74.2035
21 -74.2000 22 -74.2072 23 -74.1982 24 -74.2082 25 -74.2089
26 -74.2070 27 -74.2016 28 -74.2075 29 -74.2085 30 -74.2156
31 -74.1974 32 -74.2199 33 -74.2534 34 -74.2061 35 -74.2421
36 -74.2213 37 -74.2015 38 -74.2129 39 -74.2059 40 -74.2183
41 -74.2050 42 -74.2127 43 -74.2065 44 -74.2003 45 -74.1919
46 -74.2112 47 -74.2321 48 -74.2012 49 -73.8775 50 -73.6714
51 -73.7528 52 -73.6742 53 -73.7206 54 -73.7062 55 -73.7076
56 -73.7199 57 -73.6878 58 -73.7011 59 -73.7129 60 -73.6917
61 -73.7307 62 -73.6504 63 -73.7204 64 -73.7242 65 -41.0624
66 -41.5705 67 -39.6854 68 -39.9837 69 -77.6275 70 -76.3786
71 -76.8722 72 -77.1875 73 -95.2859
E-fermi : -0.0415 XC(G=0): -5.1356 alpha+bet : -5.4170
Fermi energy: -0.0415175381
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9001 1.00000
2 -22.3920 1.00000
3 -21.3439 1.00000
4 -20.7752 1.00000
5 -11.0125 1.00000
6 -10.2058 1.00000
7 -9.6449 1.00000
8 -8.8174 1.00000
9 -8.2881 1.00000
10 -7.8344 1.00000
11 -7.8108 1.00000
12 -7.8060 1.00000
13 -7.7990 1.00000
14 -7.7971 1.00000
15 -7.7963 1.00000
16 -7.6690 1.00000
17 -7.1769 1.00000
18 -7.1217 1.00000
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20 -7.0742 1.00000
21 -6.8851 1.00000
22 -6.8769 1.00000
23 -6.8717 1.00000
24 -6.7728 1.00000
25 -6.7332 1.00000
26 -6.7303 1.00000
27 -6.7287 1.00000
28 -6.7218 1.00000
29 -6.7188 1.00000
30 -6.7100 1.00000
31 -6.7092 1.00000
32 -6.7037 1.00000
33 -6.6281 1.00000
34 -6.2695 1.00000
35 -6.2681 1.00000
36 -6.2645 1.00000
37 -5.9852 1.00000
38 -5.9794 1.00000
39 -5.9709 1.00000
40 -5.9685 1.00000
41 -5.9661 1.00000
42 -5.9659 1.00000
43 -5.9606 1.00000
44 -5.9578 1.00000
45 -5.9576 1.00000
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48 -5.9532 1.00000
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50 -5.9502 1.00000
51 -5.9485 1.00000
52 -5.8656 1.00000
53 -5.8619 1.00000
54 -5.8562 1.00000
55 -5.8107 1.00000
56 -5.8036 1.00000
57 -5.7994 1.00000
58 -5.7985 1.00000
59 -5.7938 1.00000
60 -5.7924 1.00000
61 -5.6357 1.00000
62 -5.6293 1.00000
63 -5.6069 1.00000
64 -5.6025 1.00000
65 -5.6001 1.00000
66 -5.5985 1.00000
67 -5.4836 1.00000
68 -5.4819 1.00000
69 -5.4788 1.00000
70 -5.4766 1.00000
71 -5.4747 1.00000
72 -5.4716 1.00000
73 -5.2319 1.00000
74 -5.1592 1.00000
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76 -5.1297 1.00000
77 -5.1281 1.00000
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79 -5.1121 1.00000
80 -5.0713 1.00000
81 -5.0371 1.00000
82 -5.0308 1.00000
83 -5.0006 1.00000
84 -4.9699 1.00000
85 -4.9680 1.00000
86 -4.9615 1.00000
87 -4.9585 1.00000
88 -4.9350 1.00000
89 -4.9299 1.00000
90 -4.9259 1.00000
91 -4.9254 1.00000
92 -4.9232 1.00000
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94 -4.9062 1.00000
95 -4.7711 1.00000
96 -4.5358 1.00000
97 -4.5196 1.00000
98 -4.5168 1.00000
99 -4.5128 1.00000
100 -4.5089 1.00000
101 -4.4952 1.00000
102 -4.4713 1.00000
103 -4.4656 1.00000
104 -4.4633 1.00000
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106 -4.4573 1.00000
107 -4.4540 1.00000
108 -4.4535 1.00000
109 -4.4487 1.00000
110 -4.4480 1.00000
111 -4.4457 1.00000
112 -4.4402 1.00000
113 -4.3999 1.00000
114 -4.3353 1.00000
115 -4.3234 1.00000
116 -4.3226 1.00000
117 -4.3189 1.00000
118 -4.3164 1.00000
119 -4.3086 1.00000
120 -4.2750 1.00000
121 -4.0852 1.00000
122 -4.0451 1.00000
123 -4.0343 1.00000
124 -4.0275 1.00000
125 -4.0256 1.00000
126 -4.0220 1.00000
127 -4.0207 1.00000
128 -4.0176 1.00000
129 -3.9936 1.00000
130 -3.9480 1.00000
131 -3.9463 1.00000
132 -3.9382 1.00000
133 -3.9009 1.00000
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136 -3.8724 1.00000
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147 -3.7086 1.00000
148 -3.7072 1.00000
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151 -3.5955 1.00000
152 -3.5879 1.00000
153 -3.4990 1.00000
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155 -3.4922 1.00000
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160 -3.3990 1.00000
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162 -3.2455 1.00000
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164 -3.2421 1.00000
165 -3.2377 1.00000
166 -3.2360 1.00000
167 -3.2259 1.00000
168 -3.1504 1.00000
169 -3.1466 1.00000
170 -3.1423 1.00000
171 -3.1394 1.00000
172 -3.1282 1.00000
173 -3.1249 1.00000
174 -3.1123 1.00000
175 -3.1078 1.00000
176 -3.0783 1.00000
177 -3.0727 1.00000
178 -3.0577 1.00000
179 -3.0490 1.00000
180 -3.0446 1.00000
181 -3.0432 1.00000
182 -3.0404 1.00000
183 -3.0398 1.00000
184 -3.0376 1.00000
185 -3.0355 1.00000
186 -3.0343 1.00000
187 -3.0307 1.00000
188 -3.0288 1.00000
189 -3.0275 1.00000
190 -3.0244 1.00000
191 -3.0235 1.00000
192 -3.0204 1.00000
193 -3.0196 1.00000
194 -3.0126 1.00000
195 -2.9970 1.00000
196 -2.9559 1.00000
197 -2.9129 1.00000
198 -2.9052 1.00000
199 -2.9044 1.00000
200 -2.8987 1.00000
201 -2.8947 1.00000
202 -2.8819 1.00000
203 -2.8579 1.00000
204 -2.8535 1.00000
205 -2.8388 1.00000
206 -2.8287 1.00000
207 -2.8270 1.00000
208 -2.7905 1.00000
209 -2.7607 1.00000
210 -2.7488 1.00000
211 -2.7466 1.00000
212 -2.7342 1.00000
213 -2.7234 1.00000
214 -2.7167 1.00000
215 -2.7142 1.00000
216 -2.7048 1.00000
217 -2.6017 1.00000
218 -2.4506 1.00000
219 -2.3407 1.00000
220 -2.3378 1.00000
221 -2.3359 1.00000
222 -2.3309 1.00000
223 -2.3261 1.00000
224 -2.3221 1.00000
225 -2.2744 1.00000
226 -2.2694 1.00000
227 -2.2679 1.00000
228 -2.2666 1.00000
229 -2.2613 1.00000
230 -2.2574 1.00000
231 -2.2140 1.00000
232 -2.2085 1.00000
233 -2.2058 1.00000
234 -2.1512 1.00000
235 -2.1333 1.00000
236 -2.1280 1.00000
237 -2.0690 1.00000
238 -2.0679 1.00000
239 -2.0623 1.00000
240 -2.0546 1.00000
241 -2.0532 1.00000
242 -2.0460 1.00000
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spin component 2
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0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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) -37.72616
E6 (eV) : -19.9487
E8 (eV) : -17.7774
% 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 388756.40149387945.31754************ -377.81380 -12.09284 137.77638
Hartree399020.57436398349.54183************ -231.30929 -5.44601 137.53289
E(xc) -2990.78947 -2991.32761 -3010.60225 -0.51963 0.03486 -0.02542
Local ************************805686.78071 588.14646 23.67248 -269.80391
n-local 306.32045 307.01851 242.33460 -1.35270 -0.53492 -0.76013
augment 3335.69382 3336.36527 3451.99241 0.76363 -0.88169 -0.60131
Kinetic 9849.66423 9851.33057 10188.36817 22.30955 -6.12482 -4.67346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68951 -39.62253 -26.69329 0.02104 0.00770 -0.02768
-------------------------------------------------------------------------------------
Total -66.97833 -63.61915 3.66184 0.24527 -1.36524 -0.58265
in kB -34.69859 -32.95835 1.89704 0.12706 -0.70727 -0.30185
external pressure = -21.92 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.565E+00 0.417E+00 0.287E+04 0.555E+00 -.404E+00 -.287E+04 0.717E-02 -.149E-01 -.980E+00 -.419E-03 0.141E-02 0.151E-01
-.239E+00 -.674E+00 0.287E+04 0.223E+00 0.686E+00 -.287E+04 0.149E-01 -.712E-02 -.100E+01 -.878E-03 0.507E-03 0.150E-01
-.396E+00 -.317E+00 0.287E+04 0.403E+00 0.330E+00 -.287E+04 -.325E-02 -.714E-02 -.100E+01 -.123E-02 0.134E-02 0.147E-01
0.439E+00 -.960E+00 0.287E+04 -.428E+00 0.985E+00 -.287E+04 -.148E-01 -.255E-01 -.102E+01 -.210E-03 -.271E-03 0.147E-01
0.389E+00 0.224E+00 0.287E+04 -.393E+00 -.264E+00 -.287E+04 0.586E-02 0.419E-01 -.101E+01 0.967E-03 -.795E-03 0.153E-01
-.652E+00 -.165E+00 0.287E+04 0.634E+00 0.149E+00 -.287E+04 0.232E-01 0.147E-01 -.105E+01 0.126E-03 -.193E-02 0.154E-01
-.820E+00 0.796E+00 0.287E+04 0.827E+00 -.804E+00 -.287E+04 -.391E-02 0.116E-01 -.104E+01 -.891E-03 -.414E-03 0.151E-01
0.337E+00 0.155E+00 0.287E+04 -.355E+00 -.140E+00 -.287E+04 0.292E-01 -.883E-02 -.101E+01 0.240E-03 -.117E-02 0.152E-01
0.155E+00 -.559E+00 0.287E+04 -.147E+00 0.588E+00 -.287E+04 -.993E-02 -.286E-01 -.104E+01 0.277E-03 -.114E-03 0.153E-01
0.521E+00 0.194E+00 0.287E+04 -.535E+00 -.162E+00 -.287E+04 0.486E-02 -.345E-01 -.101E+01 0.149E-02 0.118E-02 0.150E-01
-.426E+00 -.358E+00 0.287E+04 0.410E+00 0.359E+00 -.287E+04 0.153E-01 -.328E-02 -.102E+01 0.795E-03 0.885E-03 0.154E-01
0.365E+00 -.571E+00 0.287E+04 -.370E+00 0.597E+00 -.287E+04 0.609E-02 -.218E-01 -.103E+01 0.153E-03 0.906E-03 0.146E-01
-.270E+00 0.407E+00 0.287E+04 0.302E+00 -.421E+00 -.287E+04 -.314E-01 0.136E-01 -.104E+01 -.229E-03 -.145E-02 0.155E-01
-.198E+00 0.711E+00 0.287E+04 0.207E+00 -.715E+00 -.287E+04 -.790E-02 0.319E-02 -.991E+00 -.807E-03 0.311E-03 0.150E-01
0.440E+00 0.630E+00 0.287E+04 -.422E+00 -.647E+00 -.287E+04 -.278E-01 0.140E-01 -.991E+00 -.132E-03 -.407E-03 0.152E-01
0.717E+00 0.466E+00 0.287E+04 -.738E+00 -.472E+00 -.287E+04 0.159E-01 0.362E-02 -.964E+00 0.725E-03 0.755E-05 0.154E-01
0.134E+01 -.207E+01 0.106E+04 -.135E+01 0.206E+01 -.106E+04 0.808E-02 0.128E-01 -.412E+00 0.432E-03 0.129E-02 0.178E-01
-.123E+01 0.363E+00 0.107E+04 0.125E+01 -.356E+00 -.107E+04 -.438E-01 -.728E-02 -.397E+00 0.213E-03 -.824E-04 0.181E-01
-.292E+01 -.286E+01 0.106E+04 0.292E+01 0.288E+01 -.106E+04 0.896E-02 -.176E-01 -.451E+00 -.128E-03 0.103E-02 0.174E-01
0.581E+01 0.129E+01 0.106E+04 -.579E+01 -.129E+01 -.106E+04 -.344E-01 -.210E-02 -.419E+00 0.852E-03 -.456E-03 0.177E-01
-.150E+00 0.179E+01 0.106E+04 0.121E+00 -.177E+01 -.106E+04 0.393E-01 -.168E-01 -.401E+00 0.363E-03 -.297E-04 0.171E-01
0.425E+01 0.581E+01 0.106E+04 -.418E+01 -.576E+01 -.106E+04 -.488E-01 -.523E-01 -.468E+00 -.281E-04 0.142E-03 0.174E-01
0.239E+00 -.122E+01 0.107E+04 -.225E+00 0.127E+01 -.107E+04 -.851E-02 -.663E-01 -.353E+00 -.234E-03 0.182E-03 0.168E-01
0.184E+01 0.279E+01 0.106E+04 -.172E+01 -.273E+01 -.106E+04 -.127E+00 -.701E-01 -.518E+00 0.422E-03 -.965E-03 0.180E-01
-.586E+01 0.410E+00 0.107E+04 0.585E+01 -.357E+00 -.107E+04 0.386E-01 -.742E-01 -.428E+00 -.301E-03 0.144E-03 0.165E-01
-.164E+01 -.670E+01 0.107E+04 0.167E+01 0.667E+01 -.107E+04 -.865E-02 0.390E-01 -.469E+00 -.337E-04 0.854E-03 0.158E-01
0.139E+01 0.481E+00 0.107E+04 -.142E+01 -.492E+00 -.107E+04 0.520E-01 0.405E-02 -.392E+00 -.766E-03 -.552E-03 0.166E-01
0.315E+01 -.578E+01 0.107E+04 -.316E+01 0.573E+01 -.107E+04 0.902E-03 0.679E-01 -.427E+00 -.257E-03 0.918E-03 0.165E-01
-.413E+01 0.363E+01 0.107E+04 0.410E+01 -.360E+01 -.107E+04 0.307E-01 -.303E-01 -.467E+00 -.379E-04 -.195E-02 0.176E-01
0.156E+00 0.359E+00 0.106E+04 -.176E+00 -.348E+00 -.106E+04 0.985E-02 -.533E-02 -.444E+00 0.585E-03 0.602E-04 0.172E-01
-.170E+01 0.688E+01 0.107E+04 0.163E+01 -.688E+01 -.107E+04 0.955E-01 -.156E-01 -.402E+00 -.362E-03 -.889E-03 0.170E-01
-.359E+00 -.427E+01 0.106E+04 0.385E+00 0.423E+01 -.106E+04 -.240E-01 0.684E-01 -.461E+00 -.719E-03 0.328E-03 0.171E-01
0.130E+02 0.214E+02 -.748E+03 -.129E+02 -.213E+02 0.748E+03 -.701E-01 -.803E-01 0.941E-01 -.191E-02 -.790E-03 0.231E-02
0.180E+02 -.675E+01 -.744E+03 -.180E+02 0.675E+01 0.744E+03 -.748E-02 -.430E-02 0.264E+00 -.108E-02 -.689E-03 0.337E-02
0.150E+02 0.121E+02 -.784E+03 -.148E+02 -.121E+02 0.784E+03 -.153E+00 -.642E-01 0.132E+00 0.167E-03 -.836E-03 0.449E-02
0.445E+01 -.372E+01 -.767E+03 -.450E+01 0.370E+01 0.767E+03 0.330E-01 0.251E-01 0.373E+00 0.578E-03 0.108E-03 0.403E-02
0.195E+01 0.169E+02 -.772E+03 -.191E+01 -.169E+02 0.772E+03 -.622E-01 -.123E-01 0.385E+00 0.235E-03 -.120E-02 0.240E-02
-.299E+01 -.476E+01 -.778E+03 0.299E+01 0.477E+01 0.778E+03 0.123E-01 -.711E-02 0.405E+00 -.633E-04 0.489E-03 0.375E-02
0.469E+01 0.850E+01 -.775E+03 -.471E+01 -.855E+01 0.775E+03 0.853E-02 0.427E-01 0.401E+00 -.833E-03 0.145E-03 0.460E-02
0.804E+01 -.748E+01 -.769E+03 -.802E+01 0.753E+01 0.769E+03 -.190E-01 -.334E-01 0.406E+00 0.220E-04 0.110E-02 0.360E-02
-.175E+02 -.100E+02 -.759E+03 0.174E+02 0.998E+01 0.759E+03 0.465E-01 0.401E-01 0.350E+00 0.132E-02 0.156E-02 0.207E-02
-.153E+02 0.170E+02 -.741E+03 0.153E+02 -.170E+02 0.740E+03 0.929E-02 -.354E-02 0.327E+00 0.136E-03 -.180E-02 0.109E-02
-.579E+01 -.145E+02 -.728E+03 0.586E+01 0.145E+02 0.728E+03 -.351E-01 0.457E-01 0.168E+00 -.806E-03 0.437E-03 0.174E-02
-.109E+02 0.703E+01 -.768E+03 0.109E+02 -.708E+01 0.768E+03 0.398E-01 0.318E-01 0.446E+00 0.159E-02 -.176E-02 0.339E-02
-.822E+01 -.167E+02 -.767E+03 0.821E+01 0.167E+02 0.767E+03 0.121E-01 -.183E-02 0.467E+00 0.688E-03 0.185E-02 0.384E-02
-.201E+01 -.215E+01 -.778E+03 0.198E+01 0.216E+01 0.777E+03 0.494E-01 0.174E-02 0.403E+00 -.142E-03 0.348E-03 0.509E-02
0.312E+01 -.221E+02 -.759E+03 -.313E+01 0.221E+02 0.759E+03 0.129E-01 0.235E-01 0.363E+00 -.644E-03 0.217E-02 0.397E-02
-.494E+01 0.603E+01 -.777E+03 0.493E+01 -.599E+01 0.777E+03 0.282E-01 -.341E-01 0.372E+00 0.742E-03 -.115E-02 0.295E-02
0.797E+01 0.602E+02 -.237E+04 -.825E+01 -.609E+02 0.237E+04 0.223E+00 0.808E+00 0.278E+01 -.352E-02 -.132E-02 -.349E-01
0.283E+02 0.737E+02 -.259E+04 -.283E+02 -.740E+02 0.259E+04 -.493E-01 0.224E+00 0.966E+00 -.416E-02 -.302E-02 -.274E-01
0.835E+02 0.618E+02 -.250E+04 -.842E+02 -.626E+02 0.250E+04 0.568E+00 0.775E+00 0.270E+01 -.485E-02 -.163E-02 -.276E-01
-.217E+02 0.768E+02 -.259E+04 0.218E+02 -.769E+02 0.259E+04 -.743E-01 0.284E-01 0.591E+00 0.163E-02 -.570E-02 -.298E-01
0.278E+02 -.935E+02 -.247E+04 -.274E+02 0.944E+02 0.247E+04 -.426E+00 -.867E+00 0.143E+01 -.346E-02 0.378E-02 -.272E-01
0.997E+01 -.255E+02 -.262E+04 -.100E+02 0.255E+02 0.262E+04 0.759E-01 -.523E-01 0.864E+00 0.525E-03 0.136E-03 -.244E-01
0.533E+02 -.375E+02 -.257E+04 -.535E+02 0.377E+02 0.257E+04 0.292E+00 -.209E+00 0.106E+01 -.687E-03 0.455E-03 -.233E-01
0.765E+01 0.924E+01 -.264E+04 -.765E+01 -.923E+01 0.263E+04 -.393E-02 -.465E-02 0.969E+00 -.153E-03 -.152E-02 -.244E-01
0.180E+02 0.236E+02 -.263E+04 -.180E+02 -.238E+02 0.263E+04 0.741E-01 0.215E+00 0.105E+01 -.130E-02 -.631E-03 -.234E-01
0.649E+01 0.145E+02 -.261E+04 -.666E+01 -.145E+02 0.261E+04 0.175E+00 0.256E-01 0.106E+01 0.276E-02 -.169E-02 -.243E-01
-.254E+02 0.213E+02 -.263E+04 0.254E+02 -.213E+02 0.263E+04 0.516E-01 0.736E-02 0.954E+00 0.390E-02 -.261E-02 -.254E-01
-.886E+02 0.238E+02 -.254E+04 0.890E+02 -.238E+02 0.254E+04 -.204E+00 0.332E-01 0.554E+00 0.571E-02 -.830E-03 -.314E-01
-.126E+02 -.206E+02 -.263E+04 0.126E+02 0.205E+02 0.263E+04 0.198E-01 0.675E-01 0.964E+00 -.753E-03 0.185E-02 -.240E-01
-.554E+02 -.949E+02 -.253E+04 0.558E+02 0.952E+02 0.253E+04 -.205E+00 -.838E-01 0.897E-01 0.180E-02 0.637E-02 -.302E-01
-.525E+01 -.546E+02 -.262E+04 0.534E+01 0.546E+02 0.262E+04 -.777E-01 0.510E-01 0.923E+00 0.396E-03 0.387E-02 -.244E-01
-.342E+02 -.317E+02 -.262E+04 0.340E+02 0.316E+02 0.261E+04 0.143E+00 0.646E-01 0.951E+00 0.261E-02 0.238E-02 -.252E-01
-.578E+02 0.809E+02 -.294E+03 0.629E+02 -.873E+02 0.295E+03 -.491E+01 0.657E+01 -.641E+00 0.105E-02 -.102E-02 -.980E-02
-.610E+02 -.842E+02 -.289E+03 0.681E+02 0.943E+02 0.288E+03 -.542E+01 -.789E+01 0.110E+01 0.818E-03 0.220E-02 -.790E-02
-.352E+02 0.255E+02 -.314E+03 0.417E+02 -.275E+02 0.315E+03 -.709E+01 0.238E+01 -.144E+01 -.320E-02 0.538E-03 -.724E-02
0.221E+02 -.925E+02 -.320E+03 -.224E+02 0.999E+02 0.321E+03 0.299E+00 -.782E+01 -.118E+01 -.178E-02 0.877E-03 -.509E-02
0.871E+00 0.114E+02 -.174E+04 -.431E+02 -.146E+02 0.174E+04 0.402E+02 0.220E+00 -.252E+01 -.682E-03 0.650E-02 -.594E-01
0.176E+03 0.165E+02 -.185E+04 -.209E+03 -.423E+02 0.184E+04 0.334E+02 0.257E+02 0.853E+01 -.132E-01 0.226E-02 -.326E-01
-.314E+03 0.501E+02 -.156E+04 0.359E+03 -.513E+02 0.155E+04 -.461E+02 0.129E+01 0.103E+02 0.416E-01 0.505E-03 -.278E-01
0.161E+03 -.233E+03 -.159E+04 -.191E+03 0.276E+03 0.159E+04 0.296E+02 -.418E+02 0.181E+01 -.249E-01 0.366E-01 -.182E-01
0.609E+02 0.232E+03 -.164E+04 -.653E+02 -.238E+03 0.164E+04 0.631E+01 0.578E+01 -.286E+01 -.371E-02 -.531E-02 -.140E-01
-----------------------------------------------------------------------------------------------
-.469E+02 0.147E+02 -.132E+02 -.256E-12 -.426E-12 0.659E-11 0.469E+02 -.147E+02 0.133E+02 -.362E-02 0.430E-01 -.400E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01746 6.37278 0.01788 -0.003390 -0.000325 0.023512
9.63231 8.77109 0.01387 -0.002420 0.005021 0.010553
8.24753 6.37243 0.02022 0.002081 0.006787 0.024652
6.86107 8.77265 0.01561 -0.003501 -0.000594 0.022006
12.40478 3.96983 0.02003 0.003218 0.000759 0.022625
11.01893 1.57074 0.01883 0.005390 -0.002708 0.043833
9.63296 3.97130 0.01637 0.001576 0.002889 0.032910
2.70282 1.57259 0.01843 0.011137 0.005115 0.024352
15.17614 8.77283 0.02009 -0.000884 0.000082 0.019209
13.78905 6.37229 0.01902 -0.007890 -0.001192 0.013277
12.40364 8.77170 0.01716 -0.000191 -0.001431 0.018535
5.47541 6.37217 0.02070 0.001635 0.005295 0.015272
8.24729 1.56973 0.01827 -0.000092 -0.002076 0.035571
6.86146 3.97098 0.02030 -0.000429 -0.000688 0.008935
5.47476 1.57029 0.02023 -0.009715 -0.003437 0.027406
4.08864 3.97076 0.01875 -0.004351 -0.002819 0.031026
12.40384 7.16837 2.31655 -0.005848 0.002355 -0.045356
11.02002 4.76889 2.31497 -0.014837 -0.000253 -0.030060
9.63281 7.17020 2.32099 0.003405 -0.003548 -0.050480
13.79426 4.76804 2.32238 -0.016734 -0.005041 -0.062423
11.01731 9.57006 2.31622 0.010436 -0.001601 -0.039661
4.09197 2.37383 2.32545 0.022839 -0.006399 -0.004390
8.24859 9.57293 2.31099 0.004734 -0.010816 -0.032732
12.41403 2.37401 2.32653 -0.009158 -0.016071 -0.048462
8.24482 4.77041 2.31863 0.023622 -0.020084 -0.052230
6.86145 7.16850 2.31949 0.016086 0.005240 -0.070563
5.47374 4.76888 2.32058 0.022277 -0.007099 -0.092272
15.17615 7.16525 2.31702 -0.011422 0.017942 -0.073600
9.63368 2.36970 2.31781 -0.000935 0.002421 -0.030419
13.78985 9.57086 2.31863 -0.009673 0.005393 -0.035712
6.85632 2.37181 2.31944 0.026355 -0.011961 -0.044524
16.56344 9.56794 2.31901 0.000325 0.025488 -0.046014
5.47661 3.16703 4.58309 0.029507 0.008904 0.005322
4.08947 5.56681 4.56932 -0.001034 -0.002384 -0.050298
2.71598 3.16794 4.59714 -0.019360 -0.008084 -0.033541
12.40000 5.56164 4.56953 -0.012320 -0.000625 -0.032789
6.86466 0.76690 4.57646 -0.019521 -0.005998 -0.015499
11.01905 7.96531 4.57206 0.005389 0.005326 -0.022594
4.08934 0.76151 4.57236 -0.004063 -0.002692 -0.012497
13.79144 7.97022 4.56682 0.001376 0.014253 -0.035758
9.63117 5.56044 4.57879 0.000722 0.008360 -0.023872
8.25036 3.15972 4.57088 0.028230 -0.029366 -0.067584
6.86788 5.56369 4.57096 0.034473 0.053526 -0.118330
11.02000 3.16261 4.57288 0.028115 -0.022969 -0.052300
8.24575 7.96622 4.57178 -0.001033 0.008322 -0.031894
1.31690 0.76591 4.57080 0.020685 0.010400 -0.006305
5.47514 7.96974 4.56895 -0.000891 0.060426 -0.088550
9.63199 0.76711 4.57725 0.023709 0.005455 -0.028683
6.86925 3.94603 6.82822 -0.064817 0.062416 -0.102337
5.47447 1.54522 6.86593 -0.035508 -0.038665 0.075245
4.07875 3.97298 6.87899 -0.074526 0.018413 0.032601
8.25192 1.55400 6.88928 0.009470 -0.046831 -0.029135
5.49098 6.38731 6.82146 -0.041947 0.069596 -0.045768
15.17296 8.76513 6.86921 0.009059 0.010215 0.053100
13.77181 6.37318 6.83867 0.002781 0.025783 0.032884
12.40295 8.76122 6.86517 -0.009590 0.004721 0.056901
2.70052 1.54729 6.86732 0.009983 0.023941 0.065999
12.39334 3.95781 6.86803 0.013534 0.014161 0.061312
11.01786 1.55643 6.86683 0.014305 0.003176 0.063434
9.64493 3.95543 6.87542 0.114658 0.003132 -0.109477
9.63177 8.75317 6.86578 0.010115 0.028294 0.056039
8.26059 6.36403 6.89045 0.127077 0.222265 -0.309848
6.86715 8.76131 6.86606 0.007539 0.032939 0.055815
11.01282 6.35645 6.86827 0.010678 0.019815 0.058333
7.98905 3.71090 9.26390 0.180193 0.126640 -0.362137
7.92717 5.23464 9.08049 1.646548 2.294484 -0.389911
5.53379 4.63122 9.41385 -0.637584 0.362078 -0.247377
4.58821 5.89161 9.36648 -0.059790 -0.415907 -0.142055
7.38597 4.48060 9.18556 -1.957518 -2.936332 -0.025198
4.59658 4.91559 9.21977 0.423231 -0.125235 0.610151
8.81932 4.06354 11.28867 -1.286204 0.105950 0.840734
6.59794 5.24584 11.58089 -0.475890 1.173700 0.515501
7.37663 4.05071 11.63354 1.896573 -1.128249 0.185590
-----------------------------------------------------------------------------------
total drift: 0.000531 -0.001642 0.008038
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6148228651 eV
energy without entropy= -454.6156077535 energy(sigma->0) = -454.61508449
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.201 7.790
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.790
6 0.376 0.212 7.203 7.791
7 0.375 0.213 7.202 7.790
8 0.375 0.213 7.202 7.791
9 0.375 0.213 7.202 7.791
10 0.375 0.213 7.202 7.790
11 0.375 0.213 7.202 7.790
12 0.375 0.213 7.202 7.790
13 0.375 0.213 7.203 7.790
14 0.375 0.213 7.202 7.791
15 0.375 0.214 7.202 7.790
16 0.375 0.213 7.202 7.790
17 0.366 0.273 7.197 7.835
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.197 7.835
20 0.365 0.273 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.272 7.198 7.835
24 0.365 0.272 7.196 7.834
25 0.365 0.273 7.197 7.836
26 0.366 0.273 7.198 7.836
27 0.365 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.272 7.196 7.834
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.195 7.833
33 0.367 0.278 7.191 7.835
34 0.366 0.275 7.200 7.842
35 0.366 0.275 7.192 7.833
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.366 0.273 7.198 7.836
39 0.365 0.273 7.199 7.837
40 0.366 0.274 7.198 7.839
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.367 0.276 7.200 7.843
44 0.366 0.274 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 0.230 7.208 7.802
50 0.375 0.214 7.209 7.797
51 0.356 0.214 7.205 7.775
52 0.376 0.215 7.208 7.798
53 0.374 0.218 7.221 7.813
54 0.376 0.216 7.203 7.795
55 0.377 0.216 7.210 7.803
56 0.377 0.217 7.201 7.794
57 0.375 0.214 7.205 7.793
58 0.375 0.215 7.204 7.794
59 0.376 0.217 7.201 7.794
60 0.378 0.218 7.213 7.808
61 0.377 0.218 7.199 7.793
62 0.379 0.217 7.221 7.817
63 0.376 0.217 7.201 7.795
64 0.377 0.218 7.200 7.795
65 1.158 0.637 0.359 2.153
66 1.219 0.719 0.400 2.338
67 1.145 0.641 0.336 2.122
68 1.160 0.612 0.341 2.113
69 0.147 0.648 0.000 0.795
70 0.148 0.637 0.000 0.785
71 0.155 0.620 0.000 0.775
72 0.155 0.626 0.000 0.781
73 0.522 0.695 0.111 1.328
--------------------------------------------------
tot 29.50 21.47 462.41 513.38
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): 6883.015
User time (sec): 5293.185
System time (sec): 1589.830
Elapsed time (sec): 6896.671
Maximum memory used (kb): 219560.
Average memory used (kb): N/A
Minor page faults: 632761
Major page faults: 6
Voluntary context switches: 3589