./iterations/neb0_image02_iter33_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 2024.09.20 01:37:26
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.412 0.913 0.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 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 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80
26 2.80
5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 8 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- 1 2.77 14 2.77 5 2.77 3 2.77 6 2.77 13 2.77 18 2.80 25 2.80
29 2.80
8 0.162 0.164 0.001- 5 2.77 16 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 32 2.80 28 2.80
30 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.79 17 2.80
20 2.80
11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 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 2.79 26 2.80
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 27 2.80 25 2.80
31 2.80
15 0.412 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.80 20 2.80
22 2.80
17 0.745 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 18 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.745 0.497 0.080- 36 2.76 29 2.77 17 2.77 44 2.77 41 2.77 24 2.77 19 2.77 25 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 26 2.77 21 2.77 23 2.77 18 2.77 25 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.996 0.496 0.080- 34 2.76 24 2.76 36 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.495 0.997 0.080- 39 2.77 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77
37 2.77 15 2.80 11 2.80 2 2.80
22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.77 33 2.77 24 2.77 20 2.77 35 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.81
23 0.245 0.997 0.079- 39 2.77 21 2.77 24 2.77 46 2.77 32 2.77 19 2.77 45 2.77 22 2.77
26 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 32 2.78
29 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.497 0.080- 43 2.75 41 2.77 26 2.77 42 2.77 31 2.77 27 2.77 29 2.77 18 2.77
19 2.77 14 2.80 3 2.80 7 2.80
26 0.246 0.747 0.080- 43 2.76 47 2.76 45 2.76 25 2.77 19 2.77 32 2.77 27 2.77 28 2.77
23 2.78 3 2.80 12 2.80 4 2.80
27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77
33 2.78 14 2.80 16 2.80 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 47 2.77 20 2.77 27 2.77 17 2.77 26 2.77 32 2.78
30 2.78 12 2.79 10 2.79 9 2.80
29 0.745 0.247 0.080- 42 2.76 44 2.76 18 2.77 48 2.77 25 2.77 30 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 2.77 48 2.77 21 2.77 29 2.77 31 2.77 17 2.77 32 2.77
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 25 2.77 37 2.77 21 2.77 30 2.77
29 2.78 15 2.80 14 2.80 13 2.80
32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 29 2.77 30 2.77 28 2.78
24 2.78 9 2.80 6 2.80 4 2.80
33 0.329 0.330 0.158- 49 2.75 35 2.77 22 2.77 31 2.77 37 2.77 34 2.77 42 2.77 43 2.77
27 2.78 39 2.78 50 2.81 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.77 33 2.77 53 2.77 40 2.78 36 2.78
47 2.78 43 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.77 34 2.77 39 2.77 22 2.77 36 2.77 51 2.78 46 2.78 24 2.78
44 2.78 20 2.78 58 2.79 57 2.79
36 0.829 0.579 0.157- 18 2.76 20 2.76 44 2.77 41 2.77 17 2.77 38 2.77 35 2.77 55 2.78
34 2.78 40 2.78 64 2.80 58 2.81
37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 48 2.77 33 2.77 31 2.77 21 2.77 39 2.77
38 2.77 50 2.79 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.77 39 2.77 21 2.77 36 2.77 40 2.77 45 2.77 37 2.77
41 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 22 2.77 21 2.77 45 2.77 23 2.77 38 2.77 46 2.77 35 2.77 37 2.77
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 2.78
55 2.78 36 2.78 56 2.80 54 2.80
41 0.579 0.579 0.158- 43 2.76 36 2.77 25 2.77 42 2.77 18 2.77 44 2.77 19 2.78 38 2.78
45 2.78 62 2.79 64 2.79 60 2.80
42 0.580 0.329 0.157- 29 2.76 48 2.76 49 2.76 31 2.76 37 2.77 44 2.77 25 2.77 41 2.77
33 2.77 43 2.78 60 2.81 52 2.82
43 0.330 0.580 0.157- 25 2.75 26 2.76 41 2.76 27 2.76 45 2.77 53 2.77 33 2.77 42 2.78
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 48 2.77 36 2.77 42 2.77 18 2.77 41 2.77
35 2.78 60 2.79 58 2.80 59 2.80
45 0.329 0.830 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 47 2.77 46 2.77 23 2.77 38 2.77
41 2.78 63 2.80 62 2.80 61 2.80
46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 47 2.77 39 2.77 45 2.77 23 2.77 48 2.77
35 2.78 57 2.80 59 2.80 63 2.80
47 0.078 0.830 0.157- 53 2.75 32 2.76 26 2.76 28 2.77 46 2.77 48 2.77 45 2.77 40 2.77
34 2.78 43 2.78 63 2.81 54 2.81
48 0.829 0.080 0.158- 42 2.76 44 2.77 47 2.77 40 2.77 32 2.77 30 2.77 37 2.77 29 2.77
46 2.77 59 2.79 54 2.80 52 2.80
49 0.413 0.411 0.235- 65 2.70 33 2.75 42 2.76 52 2.77 43 2.78 50 2.78 60 2.79 51 2.79
53 2.80 62 2.81
50 0.413 0.161 0.237- 56 2.76 61 2.76 57 2.77 49 2.78 52 2.78 37 2.79 39 2.79 51 2.80
33 2.81
51 0.160 0.414 0.237- 58 2.77 55 2.77 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 34 2.81
33 2.81
52 0.663 0.161 0.237- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.162 0.666 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 34 2.77 62 2.78 51 2.80
49 2.80 55 2.80
54 0.912 0.913 0.237- 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 2.81
55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 34 2.79
53 2.80
56 0.662 0.912 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.163 0.161 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.80
39 2.80
58 0.912 0.412 0.237- 60 2.74 51 2.77 64 2.77 59 2.77 55 2.78 57 2.78 35 2.79 44 2.80
36 2.81
59 0.913 0.162 0.237- 60 2.76 54 2.77 52 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 0.236- 58 2.74 59 2.76 64 2.76 52 2.78 49 2.79 62 2.79 44 2.79 41 2.80
42 2.81
61 0.413 0.912 0.237- 62 2.74 50 2.76 63 2.76 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.80
62 0.414 0.664 0.237- 66 2.46 61 2.74 64 2.74 63 2.77 53 2.78 60 2.79 41 2.79 45 2.80
49 2.81 43 2.82
63 0.163 0.913 0.237- 53 2.75 57 2.76 61 2.76 62 2.77 59 2.77 54 2.78 45 2.80 46 2.80
47 2.81
64 0.662 0.662 0.237- 62 2.74 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.81
65 0.533 0.387 0.318- 69 1.02 66 1.58 49 2.70
66 0.446 0.550 0.312- 69 1.05 65 1.58 62 2.46
67 0.256 0.485 0.324- 70 0.98 68 1.55
68 0.108 0.615 0.322- 70 0.98 67 1.55 53 2.74
69 0.432 0.463 0.315- 65 1.02 66 1.05
70 0.158 0.514 0.318- 67 0.98 68 0.98
71 0.584 0.421 0.388-
72 0.322 0.545 0.400-
73 0.458 0.419 0.401-
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)
0.661703390 0.663637450 0.000677820
0.411874540 0.913455280 0.000496490
0.411904110 0.663652530 0.000769110
0.161845670 0.913577240 0.000605680
0.912022020 0.413368370 0.000758700
0.911982920 0.163481910 0.000775610
0.661913000 0.413546100 0.000653590
0.161793610 0.163751700 0.000701900
0.911845800 0.913597230 0.000760230
0.911690770 0.663572270 0.000697100
0.661832670 0.913468490 0.000645950
0.161884000 0.663607170 0.000760940
0.661994890 0.163378730 0.000729410
0.411949530 0.413478060 0.000734770
0.411831610 0.163433290 0.000779760
0.161845710 0.413433680 0.000735030
0.745302290 0.746497410 0.079668930
0.745410320 0.496565150 0.079652240
0.495351920 0.746665620 0.079813260
0.995678040 0.496439790 0.079823760
0.495296040 0.996605580 0.079674330
0.245519080 0.247086120 0.080081530
0.245414110 0.996873420 0.079490140
0.995972670 0.247035630 0.080015950
0.495307920 0.496583450 0.079729820
0.245531480 0.746510700 0.079720780
0.245420370 0.496504120 0.079690660
0.995442840 0.746275210 0.079621000
0.745373020 0.246717780 0.079754210
0.745171910 0.996739290 0.079773770
0.494963940 0.246833680 0.079776540
0.995515410 0.996538090 0.079778840
0.329121690 0.329805330 0.157825800
0.078794770 0.579671220 0.157175500
0.079736550 0.329744380 0.158204170
0.828575220 0.579123670 0.157275610
0.578994240 0.079747620 0.157592850
0.578949890 0.829523210 0.157395140
0.329037900 0.079191810 0.157431180
0.828678360 0.830147020 0.157184390
0.579017970 0.579043830 0.157630020
0.579748660 0.328776950 0.157290710
0.329665110 0.579685150 0.157110350
0.829373090 0.329131400 0.157376700
0.328685830 0.829724280 0.157337340
0.078854970 0.079744250 0.157401900
0.078483360 0.830365860 0.157149790
0.828795210 0.079840010 0.157573210
0.413234100 0.411316250 0.234848230
0.413016090 0.160656500 0.236566390
0.160270000 0.413816550 0.236765490
0.663457470 0.161406570 0.237117070
0.162031370 0.665507690 0.234638650
0.911933550 0.912897490 0.236630390
0.910042410 0.663852790 0.235461790
0.662208540 0.912472840 0.236483760
0.162817670 0.161293760 0.236593940
0.911645760 0.412213280 0.236602530
0.912636340 0.162035760 0.236557130
0.664478370 0.411849690 0.236491450
0.412720680 0.911800660 0.236501540
0.413575210 0.664192710 0.236576650
0.162925560 0.912690260 0.236517010
0.662173090 0.662046070 0.236593070
0.532810040 0.386952630 0.318052420
0.445540090 0.550366020 0.311661950
0.256230110 0.485427150 0.323897880
0.107807700 0.615403330 0.322324610
0.431638960 0.463343820 0.314992180
0.158214310 0.513675060 0.318379460
0.583847560 0.420662330 0.388369360
0.322200940 0.545435180 0.399519970
0.457609830 0.418828490 0.401335910
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)
0.66170339 0.66363745 0.00067782
0.41187454 0.91345528 0.00049649
0.41190411 0.66365253 0.00076911
0.16184567 0.91357724 0.00060568
0.91202202 0.41336837 0.00075870
0.91198292 0.16348191 0.00077561
0.66191300 0.41354610 0.00065359
0.16179361 0.16375170 0.00070190
0.91184580 0.91359723 0.00076023
0.91169077 0.66357227 0.00069710
0.66183267 0.91346849 0.00064595
0.16188400 0.66360717 0.00076094
0.66199489 0.16337873 0.00072941
0.41194953 0.41347806 0.00073477
0.41183161 0.16343329 0.00077976
0.16184571 0.41343368 0.00073503
0.74530229 0.74649741 0.07966893
0.74541032 0.49656515 0.07965224
0.49535192 0.74666562 0.07981326
0.99567804 0.49643979 0.07982376
0.49529604 0.99660558 0.07967433
0.24551908 0.24708612 0.08008153
0.24541411 0.99687342 0.07949014
0.99597267 0.24703563 0.08001595
0.49530792 0.49658345 0.07972982
0.24553148 0.74651070 0.07972078
0.24542037 0.49650412 0.07969066
0.99544284 0.74627521 0.07962100
0.74537302 0.24671778 0.07975421
0.74517191 0.99673929 0.07977377
0.49496394 0.24683368 0.07977654
0.99551541 0.99653809 0.07977884
0.32912169 0.32980533 0.15782580
0.07879477 0.57967122 0.15717550
0.07973655 0.32974438 0.15820417
0.82857522 0.57912367 0.15727561
0.57899424 0.07974762 0.15759285
0.57894989 0.82952321 0.15739514
0.32903790 0.07919181 0.15743118
0.82867836 0.83014702 0.15718439
0.57901797 0.57904383 0.15763002
0.57974866 0.32877695 0.15729071
0.32966511 0.57968515 0.15711035
0.82937309 0.32913140 0.15737670
0.32868583 0.82972428 0.15733734
0.07885497 0.07974425 0.15740190
0.07848336 0.83036586 0.15714979
0.82879521 0.07984001 0.15757321
0.41323410 0.41131625 0.23484823
0.41301609 0.16065650 0.23656639
0.16027000 0.41381655 0.23676549
0.66345747 0.16140657 0.23711707
0.16203137 0.66550769 0.23463865
0.91193355 0.91289749 0.23663039
0.91004241 0.66385279 0.23546179
0.66220854 0.91247284 0.23648376
0.16281767 0.16129376 0.23659394
0.91164576 0.41221328 0.23660253
0.91263634 0.16203576 0.23655713
0.66447837 0.41184969 0.23649145
0.41272068 0.91180066 0.23650154
0.41357521 0.66419271 0.23657665
0.16292556 0.91269026 0.23651701
0.66217309 0.66204607 0.23659307
0.53281004 0.38695263 0.31805242
0.44554009 0.55036602 0.31166195
0.25623011 0.48542715 0.32389788
0.10780770 0.61540333 0.32232461
0.43163896 0.46334382 0.31499218
0.15821431 0.51367506 0.31837946
0.58384756 0.42066233 0.38836936
0.32220094 0.54543518 0.39951997
0.45760983 0.41882849 0.40133591
position of ions in cartesian coordinates (Angst):
11.01507945 6.37193924 0.01969231
9.63010465 8.77057427 0.01442423
8.24566359 6.37208403 0.02234450
6.85873583 8.77174527 0.01759646
12.40298291 3.96897152 0.02204206
11.01731646 1.56967754 0.02253334
9.63103463 3.97067800 0.01898837
2.70153872 1.57226793 0.02039189
15.17402254 8.77193720 0.02208651
13.78630303 6.37131341 0.02025244
12.40143849 8.77070110 0.01876641
5.47346436 6.37164850 0.02210714
8.24515238 1.56868685 0.02119112
6.85933764 3.97002471 0.02134684
5.47191975 1.56921071 0.02265391
4.08621577 3.96959859 0.02135439
12.40126203 7.16752217 2.31457453
11.01697291 4.76778844 2.31408965
9.63101992 7.16913725 2.31876767
13.79097099 4.76658479 2.31907272
11.01592990 9.56894491 2.31473142
4.09175471 2.37240641 2.32656156
8.24699887 9.57151659 2.30938025
12.41167818 2.37192163 2.32465630
8.24421424 4.76796415 2.31634354
6.86042707 7.16764978 2.31608090
5.47329638 4.76720246 2.31520584
15.17331335 7.16538871 2.31318205
9.63154312 2.36886978 2.31705212
13.78701971 9.57022873 2.31762039
6.85592536 2.36998260 2.31770086
16.56143754 9.56829690 2.31776768
5.47719818 3.16663793 4.58522008
4.08696775 5.56573441 4.56632730
2.71195238 3.16605272 4.59621264
12.39667276 5.56047709 4.56923573
6.86132771 0.76569969 4.57845232
11.01717905 7.96469743 4.57270837
4.08700584 0.76036306 4.57375542
13.78935150 7.97068696 4.56658557
9.62941408 5.55971050 4.57953220
8.25017338 3.15676391 4.56967442
6.86841916 5.56586816 4.56443453
11.01969916 3.16016717 4.57217264
8.24364124 7.96662801 4.57102914
1.31631532 0.76566733 4.57290476
5.47322823 7.97278816 4.56558036
9.63135806 0.76658677 4.57788173
6.86159566 3.94926801 6.82290741
5.46965896 1.54254926 6.87282410
4.07086845 3.97327473 6.87860843
8.25043529 1.54975108 6.88882268
5.48563368 6.38989642 6.81681860
15.17111644 8.76521863 6.87468345
13.76958287 6.37400683 6.84073280
12.40008639 8.76114133 6.87042350
2.69926690 1.54866793 6.87362449
12.39240817 3.95788088 6.87387405
11.01654421 1.55579227 6.87255507
9.65007267 3.95438986 6.87064691
9.63031342 8.75468737 6.87094005
8.26718537 6.37727059 6.87312218
6.86579154 8.76322890 6.87138949
11.01146523 6.35665955 6.87359922
8.05226356 3.71533982 9.24018977
7.99058428 5.28435946 9.05453120
5.53173826 4.66084653 9.41001448
4.60671032 5.90881757 9.36430719
7.35406069 4.44881263 9.15128242
4.60163782 4.93206987 9.24969107
8.80497942 4.03900474 11.28306644
6.59580168 5.23701582 11.60701855
7.39522863 4.02139706 11.65977599
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4648 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4224634E+04 (-0.2538340E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14416.498441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005142 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741261
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403531.82012062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61377939
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00070654
eigenvalues EBANDS = 2472.24501297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.63405591 eV
energy without entropy = 4224.63476246 energy(sigma->0) = 4224.63429143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4329038E+04 (-0.3923539E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14416.498441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005142 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741261
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403531.82012062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61377939
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00421796
eigenvalues EBANDS = -1856.79835353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.40438609 eV
energy without entropy = -104.40860405 energy(sigma->0) = -104.40579208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3223371E+03 (-0.3011918E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14416.498441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005142 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741261
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403531.82012062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61377939
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01001562
eigenvalues EBANDS = -2179.14121116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.74144606 eV
energy without entropy = -426.75146168 energy(sigma->0) = -426.74478460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8548786E+01 (-0.8451092E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14416.498441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005142 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741261
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403531.82012062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61377939
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01245431
eigenvalues EBANDS = -2187.69243553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.29023173 eV
energy without entropy = -435.30268604 energy(sigma->0) = -435.29438317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2863865E+00 (-0.2856709E+00)
number of electron 674.0000011 magnetization 69.8808927
augmentation part 188.3437646 magnetization 53.5604812
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14416.498441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99401E+01 rms(broyden)= 0.99397E+01
rms(prec ) = 0.10015E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741261
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403531.82012062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61377939
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01262208
eigenvalues EBANDS = -2187.97898982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.57661826 eV
energy without entropy = -435.58924033 energy(sigma->0) = -435.58082561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.4720678E+02 (-0.1101558E+02)
number of electron 674.0000011 magnetization 67.0949309
augmentation part 199.2940305 magnetization 50.3304472
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.755624 electrons x Angstroem
Tr[quadrupol] -14403.103104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016704 eV
added-field ion interaction 8.602330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72144E+01 rms(broyden)= 0.72137E+01
rms(prec ) = 0.76950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.23789760
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -402692.31770342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56817673
PAW double counting = 52060.09556323 -50351.96717964
entropy T*S EENTRO = 0.01849775
eigenvalues EBANDS = -2903.09184839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.36984175 eV
energy without entropy = -388.38833950 energy(sigma->0) = -388.37600767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.3786983E+03 (-0.3968178E+02)
number of electron 674.0000010 magnetization 65.5210178
augmentation part 182.4861688 magnetization 47.9043512
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.165973 electrons x Angstroem
Tr[quadrupol] -14421.464197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.112247 eV
added-field ion interaction -125.386579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14502E+02 rms(broyden)= 0.14502E+02
rms(prec ) = 0.19359E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6140
1.0730 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1227.15344469
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403515.28909694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.66413337
PAW double counting = 56054.92510547 -54380.54004152
entropy T*S EENTRO = 0.00135473
eigenvalues EBANDS = -2282.06978005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -767.06812586 eV
energy without entropy = -767.06948059 energy(sigma->0) = -767.06857744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10045
total energy-change (2. order) : 0.2718993E+03 (-0.1086075E+02)
number of electron 674.0000011 magnetization 62.7210724
augmentation part 196.1619259 magnetization 50.4874298
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.228673 electrons x Angstroem
Tr[quadrupol] -14420.549350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.145308 eV
added-field ion interaction 65.269111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90273E+01 rms(broyden)= 0.90270E+01
rms(prec ) = 0.10221E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
1.4102 0.3329 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.77607359
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403269.75527964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90933610
PAW double counting = 58019.78228299 -56369.81712370
entropy T*S EENTRO = -0.02376771
eigenvalues EBANDS = -2423.12709762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.16882160 eV
energy without entropy = -495.14505388 energy(sigma->0) = -495.16089903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.8166800E+02 (-0.6752736E+01)
number of electron 674.0000011 magnetization 60.2928128
augmentation part 200.6927573 magnetization 48.8776903
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.392487 electrons x Angstroem
Tr[quadrupol] -14399.976566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004507 eV
added-field ion interaction -7.981325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55712E+01 rms(broyden)= 0.55710E+01
rms(prec ) = 0.73646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
1.7094 0.6258 0.3846 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.66643946
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -402652.23348639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.77751037
PAW double counting = 60731.58462021 -59110.81153189
entropy T*S EENTRO = -0.02001384
eigenvalues EBANDS = -2861.55111161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50081929 eV
energy without entropy = -413.48080545 energy(sigma->0) = -413.49414801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) : 0.2787325E+02 (-0.3875106E+01)
number of electron 674.0000011 magnetization 58.3926331
augmentation part 200.1208002 magnetization 43.6353874
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.000020 electrons x Angstroem
Tr[quadrupol] -14423.029076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.117022 eV
added-field ion interaction -52.605476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36794E+01 rms(broyden)= 0.36789E+01
rms(prec ) = 0.51991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
1.8628 0.5977 0.5977 0.3712 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.92977354
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403236.49569394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48822262
PAW double counting = 61160.35963975 -59532.62877637
entropy T*S EENTRO = 0.00587131
eigenvalues EBANDS = -2213.37336427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62757295 eV
energy without entropy = -385.63344426 energy(sigma->0) = -385.62953005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10388
total energy-change (2. order) :-0.8379092E+01 (-0.2376961E+01)
number of electron 674.0000011 magnetization 56.8668338
augmentation part 199.3855805 magnetization 41.3653202
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.044342 electrons x Angstroem
Tr[quadrupol] -14431.806874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction -1.563193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49460E+01 rms(broyden)= 0.49458E+01
rms(prec ) = 0.64443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
2.1421 0.7074 0.4431 0.4431 0.1280 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08902029
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403402.21831063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87599023
PAW double counting = 61650.81403254 -60025.29054160
entropy T*S EENTRO = -0.00831776
eigenvalues EBANDS = -2106.35529266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.00666518 eV
energy without entropy = -393.99834742 energy(sigma->0) = -394.00389260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9943
total energy-change (2. order) : 0.1881321E+02 (-0.7100831E+00)
number of electron 674.0000011 magnetization 55.9772231
augmentation part 200.5319122 magnetization 39.9562784
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.304684 electrons x Angstroem
Tr[quadrupol] -14424.514646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002716 eV
added-field ion interaction 10.741101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29767E+01 rms(broyden)= 0.29760E+01
rms(prec ) = 0.37718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6367
2.0451 0.6399 0.6399 0.3662 0.3662 0.1271 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.39065567
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403238.78076228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77710871
PAW double counting = 62309.80119098 -60692.65477377
entropy T*S EENTRO = 0.00755130
eigenvalues EBANDS = -2254.82117665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.19345163 eV
energy without entropy = -375.20100293 energy(sigma->0) = -375.19596873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.6197986E-01 (-0.3152530E+00)
number of electron 674.0000011 magnetization 55.2280050
augmentation part 200.9039522 magnetization 39.1040944
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.364363 electrons x Angstroem
Tr[quadrupol] -14420.964286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003884 eV
added-field ion interaction 9.583646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25018E+01 rms(broyden)= 0.25017E+01
rms(prec ) = 0.32858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6119
2.0886 0.6311 0.5178 0.5178 0.3882 0.3882 0.1274 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.23203278
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403156.37116214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05431741
PAW double counting = 62089.19536556 -60469.98945284
entropy T*S EENTRO = 0.00375522
eigenvalues EBANDS = -2336.34308216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.13147178 eV
energy without entropy = -375.13522699 energy(sigma->0) = -375.13272352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) : 0.1430491E+01 (-0.1579387E+00)
number of electron 674.0000011 magnetization 53.8041936
augmentation part 200.9546705 magnetization 37.9943526
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.310954 electrons x Angstroem
Tr[quadrupol] -14418.291536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002829 eV
added-field ion interaction 10.962141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16038E+01 rms(broyden)= 0.16038E+01
rms(prec ) = 0.19063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6209
2.1532 0.7159 0.7159 0.6478 0.3897 0.3897 0.1273 0.2533 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.61158348
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403100.22847846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.05694871
PAW double counting = 62156.76034350 -60538.21930160
entropy T*S EENTRO = -0.00992878
eigenvalues EBANDS = -2389.75890163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.70098037 eV
energy without entropy = -373.69105160 energy(sigma->0) = -373.69767078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10509
total energy-change (2. order) :-0.3202531E+01 (-0.1417268E+00)
number of electron 674.0000011 magnetization 51.7747078
augmentation part 201.0680105 magnetization 36.0815912
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.292195 electrons x Angstroem
Tr[quadrupol] -14413.754290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002498 eV
added-field ion interaction 8.557238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13691E+01 rms(broyden)= 0.13690E+01
rms(prec ) = 0.15828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
2.1044 0.8453 0.8453 0.5816 0.5816 0.3719 0.3719 0.1273 0.2383 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20701082
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403018.47938595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.94345430
PAW double counting = 62300.44541025 -60683.39849533
entropy T*S EENTRO = -0.00918640
eigenvalues EBANDS = -2467.69907389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.90351180 eV
energy without entropy = -376.89432539 energy(sigma->0) = -376.90044966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) :-0.5429388E+01 (-0.1328164E+00)
number of electron 674.0000011 magnetization 49.4163830
augmentation part 200.8814339 magnetization 33.9969486
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.288022 electrons x Angstroem
Tr[quadrupol] -14413.154764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002427 eV
added-field ion interaction 5.856996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14778E+01 rms(broyden)= 0.14778E+01
rms(prec ) = 0.18245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6483
1.9532 1.1058 1.1058 0.6429 0.6429 0.4098 0.3480 0.3480 0.1273 0.2607
0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.50683975
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403023.60040163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.13322170
PAW double counting = 62204.76255745 -60585.48123075
entropy T*S EENTRO = -0.01025813
eigenvalues EBANDS = -2464.73038232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33289953 eV
energy without entropy = -382.32264139 energy(sigma->0) = -382.32948015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.3742450E+01 (-0.1516832E+00)
number of electron 674.0000011 magnetization 46.7854371
augmentation part 200.5308319 magnetization 31.4702597
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.291989 electrons x Angstroem
Tr[quadrupol] -14414.181654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002494 eV
added-field ion interaction 5.066492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10843E+01 rms(broyden)= 0.10843E+01
rms(prec ) = 0.13128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6771
1.8440 1.8440 0.9841 0.6621 0.6621 0.6208 0.3522 0.3522 0.1273 0.2671
0.2262 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.71626846
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403065.72026821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70685559
PAW double counting = 62093.61801296 -60471.73625610
entropy T*S EENTRO = -0.00647013
eigenvalues EBANDS = -2425.74024697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.07534999 eV
energy without entropy = -386.06887987 energy(sigma->0) = -386.07319328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.4242442E+01 (-0.1117822E+00)
number of electron 674.0000011 magnetization 44.6075690
augmentation part 200.3407880 magnetization 29.9622340
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.343758 electrons x Angstroem
Tr[quadrupol] -14414.747460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003457 eV
added-field ion interaction 5.964766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77928E+00 rms(broyden)= 0.77926E+00
rms(prec ) = 0.90709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
1.9899 1.9899 0.9477 0.6576 0.6576 0.6455 0.3653 0.3653 0.3933 0.1273
0.2400 0.2400 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.61357976
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403086.48132694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.59559024
PAW double counting = 62087.77755521 -60465.24086920
entropy T*S EENTRO = -0.00742540
eigenvalues EBANDS = -2407.66165038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.31779231 eV
energy without entropy = -390.31036690 energy(sigma->0) = -390.31531717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10414
total energy-change (2. order) :-0.3186449E+01 (-0.5087403E-01)
number of electron 674.0000011 magnetization 41.3483341
augmentation part 200.3753508 magnetization 27.3823262
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.377524 electrons x Angstroem
Tr[quadrupol] -14414.847166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004170 eV
added-field ion interaction 16.688128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69822E+00 rms(broyden)= 0.69821E+00
rms(prec ) = 0.83415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.1424 2.1424 0.6875 0.6875 0.8348 0.8348 0.7069 0.3643 0.3643 0.1273
0.3268 0.2573 0.2233 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.33622893
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403077.40701271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.08887041
PAW double counting = 62112.75802363 -60490.75041161
entropy T*S EENTRO = -0.01282775
eigenvalues EBANDS = -2427.60386647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.50424117 eV
energy without entropy = -393.49141342 energy(sigma->0) = -393.49996525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11520
total energy-change (2. order) :-0.3662625E+01 (-0.1103609E+00)
number of electron 674.0000011 magnetization 38.2277332
augmentation part 200.4352051 magnetization 25.5249776
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.398996 electrons x Angstroem
Tr[quadrupol] -14414.916407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004657 eV
added-field ion interaction 20.018189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66182E+00 rms(broyden)= 0.66182E+00
rms(prec ) = 0.76958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7231
2.2553 2.2553 1.0168 1.0168 0.6905 0.6905 0.5591 0.5591 0.3583 0.3583
0.1273 0.3014 0.2521 0.2229 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.66580294
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403067.76427651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.46085019
PAW double counting = 62088.03872380 -60466.32952059
entropy T*S EENTRO = -0.01990007
eigenvalues EBANDS = -2441.30530027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.16686611 eV
energy without entropy = -397.14696604 energy(sigma->0) = -397.16023275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11740
total energy-change (2. order) :-0.2912174E+01 (-0.1027150E+00)
number of electron 674.0000011 magnetization 35.1721656
augmentation part 200.4134112 magnetization 23.7524680
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.395359 electrons x Angstroem
Tr[quadrupol] -14415.377973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004573 eV
added-field ion interaction 21.015274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61745E+00 rms(broyden)= 0.61744E+00
rms(prec ) = 0.68772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7430
2.3717 2.3717 1.2160 1.2160 0.6761 0.6761 0.6484 0.6484 0.3588 0.3588
0.1273 0.3247 0.1822 0.2464 0.2464 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.66297167
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403071.31644723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.40737499
PAW double counting = 62039.57915994 -60417.72261550
entropy T*S EENTRO = -0.02098234
eigenvalues EBANDS = -2439.75525560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.07903967 eV
energy without entropy = -400.05805733 energy(sigma->0) = -400.07204555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11726
total energy-change (2. order) :-0.2721919E+01 (-0.8809299E-01)
number of electron 674.0000011 magnetization 29.7465209
augmentation part 200.3385123 magnetization 19.3911841
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.355538 electrons x Angstroem
Tr[quadrupol] -14415.773663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003698 eV
added-field ion interaction 16.777050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55137E+00 rms(broyden)= 0.55136E+00
rms(prec ) = 0.61466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
3.6127 2.3197 1.4339 1.4339 0.6731 0.6731 0.7152 0.7152 0.4687 0.3607
0.3607 0.1273 0.3038 0.2554 0.2255 0.1823 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.42562288
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403082.07184760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.37603224
PAW double counting = 61982.65399885 -60360.49850487
entropy T*S EENTRO = -0.01493728
eigenvalues EBANDS = -2425.75807724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.80095863 eV
energy without entropy = -402.78602136 energy(sigma->0) = -402.79597954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12840
total energy-change (2. order) :-0.3903640E+01 (-0.1992362E+00)
number of electron 674.0000011 magnetization 25.3453431
augmentation part 200.1422173 magnetization 17.2527497
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.213235 electrons x Angstroem
Tr[quadrupol] -14417.094380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001330 eV
added-field ion interaction 10.062095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61903E+00 rms(broyden)= 0.61901E+00
rms(prec ) = 0.71043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8845
4.7370 2.5043 1.4864 1.4864 0.6791 0.6791 0.7306 0.7306 0.5800 0.3606
0.3606 0.1273 0.3167 0.2936 0.2519 0.2234 0.1823 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.71303535
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403109.20718606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.47618106
PAW double counting = 61869.74621595 -60247.04645822
entropy T*S EENTRO = -0.02381770
eigenvalues EBANDS = -2393.44932378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.70459901 eV
energy without entropy = -406.68078130 energy(sigma->0) = -406.69665977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12269
total energy-change (2. order) :-0.2280820E+01 (-0.1100535E+00)
number of electron 674.0000011 magnetization 24.3338790
augmentation part 200.0086344 magnetization 18.3332973
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.018811 electrons x Angstroem
Tr[quadrupol] -14418.766771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.887640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65485E+00 rms(broyden)= 0.65484E+00
rms(prec ) = 0.75813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
4.7097 2.4764 1.4803 1.4803 0.6786 0.6786 0.7312 0.7312 0.5838 0.3605
0.3605 0.1273 0.3206 0.2940 0.2524 0.2235 0.1823 0.1918 0.0641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53990098
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403139.88703440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.77082248
PAW double counting = 61739.96995488 -60116.63665797
entropy T*S EENTRO = -0.02428440
eigenvalues EBANDS = -2354.80487536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98541938 eV
energy without entropy = -408.96113499 energy(sigma->0) = -408.97732459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) :-0.2334915E+00 (-0.7649962E-02)
number of electron 674.0000011 magnetization 25.5258870
augmentation part 199.9810573 magnetization 20.0088988
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.033056 electrons x Angstroem
Tr[quadrupol] -14419.281572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -2.743324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63555E+00 rms(broyden)= 0.63555E+00
rms(prec ) = 0.73408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8357
4.7414 2.4063 1.4601 1.4601 0.6622 0.6791 0.6791 0.7419 0.7419 0.6080
0.3604 0.3604 0.1273 0.3330 0.2981 0.2520 0.2229 0.1823 0.1988 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90891453
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403148.89237278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61715632
PAW double counting = 61709.03645482 -60085.56217971
entropy T*S EENTRO = -0.02333591
eigenvalues EBANDS = -2342.39030255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21891088 eV
energy without entropy = -409.19557497 energy(sigma->0) = -409.21113225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) : 0.5547999E+00 (-0.4107231E-02)
number of electron 674.0000011 magnetization 26.0877398
augmentation part 200.0074469 magnetization 19.9665428
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.019685 electrons x Angstroem
Tr[quadrupol] -14418.578292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.281258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66292E+00 rms(broyden)= 0.66292E+00
rms(prec ) = 0.77552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
4.7263 2.3965 1.4534 1.4534 1.0693 0.6799 0.6799 0.7448 0.7448 0.6088
0.3604 0.3604 0.1273 0.3275 0.2961 0.2515 0.2232 0.1823 0.1905 0.2119
0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93351723
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403137.20723384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.12370926
PAW double counting = 61740.22839132 -60116.86146488
entropy T*S EENTRO = -0.02486614
eigenvalues EBANDS = -2357.94291834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.66411099 eV
energy without entropy = -408.63924485 energy(sigma->0) = -408.65582228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.3362516E+00 (-0.1289243E-02)
number of electron 674.0000011 magnetization 27.8772577
augmentation part 200.0150094 magnetization 21.4474224
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.052935 electrons x Angstroem
Tr[quadrupol] -14418.357605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 2.971702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65015E+00 rms(broyden)= 0.65015E+00
rms(prec ) = 0.75963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8999
4.7095 2.9446 2.4062 1.4310 1.4310 0.6841 0.6841 0.7588 0.7588 0.5217
0.5217 0.4775 0.3604 0.3604 0.1273 0.3038 0.2772 0.2522 0.2238 0.1823
0.1918 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.62389101
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403132.51158606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42731832
PAW double counting = 61751.06165717 -60127.71248918
entropy T*S EENTRO = -0.02562778
eigenvalues EBANDS = -2364.27777729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.32785941 eV
energy without entropy = -408.30223163 energy(sigma->0) = -408.31931682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) : 0.4563728E+00 (-0.4426379E-02)
number of electron 674.0000011 magnetization 32.0026168
augmentation part 200.0366706 magnetization 24.5919867
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.120149 electrons x Angstroem
Tr[quadrupol] -14417.656839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction 6.028021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63400E+00 rms(broyden)= 0.63400E+00
rms(prec ) = 0.74054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0320
5.5001 5.1859 2.4132 1.4196 1.4196 0.6833 0.6833 0.7847 0.7847 0.7446
0.7446 0.5947 0.3604 0.3604 0.1273 0.3519 0.3024 0.2545 0.2511 0.2239
0.1823 0.1924 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.67986977
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403120.89331194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.88595084
PAW double counting = 61767.26457354 -60143.87902537
entropy T*S EENTRO = -0.02524795
eigenvalues EBANDS = -2378.99104992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.87148663 eV
energy without entropy = -407.84623868 energy(sigma->0) = -407.86307064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14209
total energy-change (2. order) : 0.2210646E+00 (-0.1601272E-01)
number of electron 674.0000011 magnetization 36.7630543
augmentation part 200.0423462 magnetization 27.3592857
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.216195 electrons x Angstroem
Tr[quadrupol] -14416.337016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001367 eV
added-field ion interaction 10.201779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65703E+00 rms(broyden)= 0.65702E+00
rms(prec ) = 0.76159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0941
7.5215 5.1870 2.4620 1.4118 1.4118 0.8750 0.8750 0.6815 0.6815 0.7589
0.7589 0.6138 0.3604 0.3604 0.3526 0.1273 0.3029 0.2550 0.2550 0.2238
0.2345 0.1823 0.1925 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.85268287
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403103.33587927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.48772850
PAW double counting = 61779.84857905 -60156.34527006
entropy T*S EENTRO = -0.01089170
eigenvalues EBANDS = -2401.23412577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.65042199 eV
energy without entropy = -407.63953029 energy(sigma->0) = -407.64679142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14041
total energy-change (2. order) : 0.6732144E+00 (-0.1456113E-01)
number of electron 674.0000011 magnetization 27.5312659
augmentation part 200.0302480 magnetization 17.0468696
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.308065 electrons x Angstroem
Tr[quadrupol] -14414.798883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002776 eV
added-field ion interaction 14.536880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81460E+00 rms(broyden)= 0.81460E+00
rms(prec ) = 0.91307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9635
6.7682 1.9144 1.9144 2.3399 1.4486 1.4486 0.6822 0.6822 0.8178 0.8178
0.7293 0.7183 0.7183 0.3604 0.3604 0.3625 0.1273 0.3103 0.2923 0.2550
0.2480 0.2239 0.1823 0.1924 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.18637487
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403080.15873554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.64081358
PAW double counting = 61806.28405890 -60182.73408095
entropy T*S EENTRO = -0.00181463
eigenvalues EBANDS = -2429.28057821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.97720759 eV
energy without entropy = -406.97539296 energy(sigma->0) = -406.97660272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15493
total energy-change (2. order) :-0.2357544E+01 (-0.5546153E-01)
number of electron 674.0000011 magnetization 19.6697534
augmentation part 199.9801042 magnetization 12.0261767
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.041528 electrons x Angstroem
Tr[quadrupol] -14418.354396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 1.587884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67123E+00 rms(broyden)= 0.67122E+00
rms(prec ) = 0.75928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0504
8.8834 2.2361 2.2361 2.3122 1.4912 1.4912 0.8833 0.8833 0.6815 0.6815
0.7128 0.7128 0.7152 0.3604 0.3604 0.3870 0.3481 0.1273 0.3001 0.2544
0.2467 0.2240 0.2345 0.1823 0.1925 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.24010467
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403139.42014041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.93135035
PAW double counting = 61713.67043179 -60090.07491275
entropy T*S EENTRO = -0.02164460
eigenvalues EBANDS = -2356.74669531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33475187 eV
energy without entropy = -409.31310727 energy(sigma->0) = -409.32753701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16159
total energy-change (2. order) :-0.2155002E+01 (-0.7339226E-01)
number of electron 674.0000011 magnetization 17.9291404
augmentation part 199.5554899 magnetization 13.2352371
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.267415 electrons x Angstroem
Tr[quadrupol] -14422.259993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002092 eV
added-field ion interaction -9.427265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80032E+00 rms(broyden)= 0.79943E+00
rms(prec ) = 0.88272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
9.1988 2.3629 2.3629 2.3436 1.5037 1.5037 0.8832 0.8832 0.6814 0.6814
0.7094 0.7094 0.7146 0.3604 0.3604 0.3875 0.3557 0.1273 0.2991 0.2560
0.2482 0.2482 0.2239 0.1823 0.1925 0.1713 0.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.22291392
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403198.58115673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86542495
PAW double counting = 61611.29502045 -59987.60131858
entropy T*S EENTRO = -0.02259346
eigenvalues EBANDS = -2286.75479889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48975393 eV
energy without entropy = -411.46716047 energy(sigma->0) = -411.48222278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13014
total energy-change (2. order) :-0.6387267E+00 (-0.1116965E-01)
number of electron 674.0000011 magnetization 4.6155361
augmentation part 199.9627020 magnetization 0.9205634
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.259772 electrons x Angstroem
Tr[quadrupol] -14422.202319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001974 eV
added-field ion interaction -9.157832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56883E+00 rms(broyden)= 0.56813E+00
rms(prec ) = 0.59260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
13.7551 2.5964 2.5964 2.2324 1.5592 1.5592 1.0262 1.0262 0.6813 0.6813
0.7393 0.7393 0.5791 0.5791 0.3604 0.3604 0.3686 0.1273 0.3253 0.2951
0.2578 0.2455 0.2260 0.2222 0.1823 0.1924 0.1698 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.49246507
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403184.05184952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23950516
PAW double counting = 61556.01131081 -59932.06313718
entropy T*S EENTRO = -0.02457918
eigenvalues EBANDS = -2301.81895019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.12848063 eV
energy without entropy = -412.10390145 energy(sigma->0) = -412.12028757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16142
total energy-change (2. order) :-0.1998397E+01 (-0.7715579E-01)
number of electron 674.0000011 magnetization 4.6284310
augmentation part 199.1945077 magnetization 4.1053780
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.669656 electrons x Angstroem
Tr[quadrupol] -14428.289481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013119 eV
added-field ion interaction -19.611589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80866E+00 rms(broyden)= 0.80671E+00
rms(prec ) = 0.94561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
13.7652 2.5923 2.5923 2.2271 1.5674 1.5674 1.0263 1.0263 0.6813 0.6813
0.7356 0.7356 0.5776 0.5776 0.3604 0.3604 0.3677 0.3271 0.1273 0.0350
0.2948 0.2580 0.2457 0.2260 0.2224 0.1823 0.1924 0.1693 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.02756329
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403261.18299696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68755014
PAW double counting = 61492.74039239 -59869.28370084
entropy T*S EENTRO = 0.03060418
eigenvalues EBANDS = -2214.23304449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12687788 eV
energy without entropy = -414.15748206 energy(sigma->0) = -414.13707927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10918
total energy-change (2. order) :-0.2941503E+00 (-0.1171275E-02)
number of electron 674.0000011 magnetization 4.8457623
augmentation part 199.1892804 magnetization 4.3231989
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.646919 electrons x Angstroem
Tr[quadrupol] -14427.137758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012243 eV
added-field ion interaction -42.107603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81015E+00 rms(broyden)= 0.81007E+00
rms(prec ) = 0.94998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
13.7149 2.6081 2.6081 2.2243 1.5643 1.5643 1.0207 1.0207 0.6813 0.6813
0.7360 0.7360 0.5803 0.5803 0.3604 0.3604 0.3684 0.1024 0.1024 0.1273
0.3279 0.2950 0.2577 0.2461 0.2254 0.2225 0.1823 0.1924 0.1704 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.53242426
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403261.97470560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37439001
PAW double counting = 61493.04160802 -59869.59254642
entropy T*S EENTRO = 0.03034067
eigenvalues EBANDS = -2190.91929353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42102819 eV
energy without entropy = -414.45136886 energy(sigma->0) = -414.43114175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10518
total energy-change (2. order) : 0.2062616E+00 (-0.3777925E-03)
number of electron 674.0000011 magnetization 3.2167103
augmentation part 199.2654553 magnetization 2.4217909
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.600616 electrons x Angstroem
Tr[quadrupol] -14426.642600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010553 eV
added-field ion interaction -49.845783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76032E+00 rms(broyden)= 0.76028E+00
rms(prec ) = 0.89416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
15.6343 2.5527 2.5527 2.0830 1.6182 1.6182 1.0157 1.0157 0.6813 0.6813
0.7900 0.7900 0.5849 0.5849 0.3604 0.3604 0.2461 0.2461 0.3837 0.3449
0.1273 0.2885 0.2885 0.2522 0.2522 0.2237 0.1823 0.1923 0.1930 0.1713
0.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.79593496
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403261.62661099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52048535
PAW double counting = 61501.27879901 -59877.81704737
entropy T*S EENTRO = 0.02222242
eigenvalues EBANDS = -2183.47530435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21476657 eV
energy without entropy = -414.23698899 energy(sigma->0) = -414.22217404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13919
total energy-change (2. order) : 0.1929415E+00 (-0.4412104E-02)
number of electron 674.0000011 magnetization 3.3681990
augmentation part 199.5518722 magnetization 2.0819826
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.555818 electrons x Angstroem
Tr[quadrupol] -14427.099736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009038 eV
added-field ion interaction -47.786294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66613E+00 rms(broyden)= 0.66525E+00
rms(prec ) = 0.80558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
15.8738 2.5100 2.5100 2.0601 1.6226 1.6226 1.0678 1.0678 0.7809 0.7809
0.6815 0.6815 0.5900 0.5900 0.3604 0.3604 0.3288 0.3288 0.3719 0.2270
0.2270 0.1273 0.3212 0.2946 0.2569 0.2477 0.2238 0.2165 0.1823 0.1924
0.1708 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.85693891
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403263.18901402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68467019
PAW double counting = 61546.81386917 -59923.66723937
entropy T*S EENTRO = 0.01580200
eigenvalues EBANDS = -2183.62360634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02182506 eV
energy without entropy = -414.03762706 energy(sigma->0) = -414.02709239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11070
total energy-change (2. order) :-0.1605006E+00 (-0.7648674E-03)
number of electron 674.0000011 magnetization 4.9337607
augmentation part 199.6328244 magnetization 3.8023839
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.536064 electrons x Angstroem
Tr[quadrupol] -14426.754532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008407 eV
added-field ion interaction -47.687388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60206E+00 rms(broyden)= 0.60199E+00
rms(prec ) = 0.74595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
15.7680 2.7190 2.7190 1.8849 1.6458 1.6458 1.2148 1.2148 0.7931 0.7931
0.6819 0.6819 0.6674 0.6674 0.6082 0.6082 0.3604 0.3604 0.3624 0.3624
0.2255 0.2255 0.1273 0.2959 0.2959 0.2542 0.2498 0.2237 0.2086 0.1823
0.1923 0.1710 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.95647625
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403254.00420756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46493275
PAW double counting = 61561.02088142 -59938.02915287
entropy T*S EENTRO = 0.00988036
eigenvalues EBANDS = -2192.68789043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18232567 eV
energy without entropy = -414.19220604 energy(sigma->0) = -414.18561913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14942
total energy-change (2. order) :-0.6171763E+00 (-0.5661148E-02)
number of electron 674.0000011 magnetization 4.5059059
augmentation part 199.9946753 magnetization 3.8527564
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.443679 electrons x Angstroem
Tr[quadrupol] -14425.682398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005759 eV
added-field ion interaction -39.468915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46958E+00 rms(broyden)= 0.46815E+00
rms(prec ) = 0.63495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
17.1377 2.7129 2.7129 2.0223 2.0223 1.4266 1.3618 1.3618 0.8992 0.8992
0.6814 0.6814 0.6170 0.6170 0.5781 0.5781 0.3604 0.3604 0.2258 0.2258
0.3775 0.3775 0.3301 0.1273 0.2969 0.2576 0.2534 0.2472 0.2238 0.1823
0.1923 0.2039 0.1710 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.17759704
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403219.11170094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69877851
PAW double counting = 61630.58218457 -60008.13834893
entropy T*S EENTRO = 0.00749002
eigenvalues EBANDS = -2235.10225666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79950197 eV
energy without entropy = -414.80699199 energy(sigma->0) = -414.80199864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14496
total energy-change (2. order) :-0.4687564E+00 (-0.4274738E-02)
number of electron 674.0000011 magnetization 3.8127311
augmentation part 200.0360037 magnetization 3.2911425
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.464863 electrons x Angstroem
Tr[quadrupol] -14426.152323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006322 eV
added-field ion interaction -23.322799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44471E+00 rms(broyden)= 0.44462E+00
rms(prec ) = 0.60104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2169
18.2311 2.6410 2.6410 2.1607 2.1607 1.3975 1.3975 1.3482 0.9386 0.9386
0.6812 0.6812 0.6455 0.6455 0.6144 0.4548 0.4548 0.4409 0.3604 0.3604
0.3674 0.2264 0.2264 0.1273 0.3065 0.2931 0.2562 0.2493 0.2238 0.2199
0.1823 0.1923 0.1983 0.1710 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.32314965
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403199.43075460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11670688
PAW double counting = 61676.04744977 -60054.05750790
entropy T*S EENTRO = 0.00539866
eigenvalues EBANDS = -2270.35945526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26825839 eV
energy without entropy = -415.27365705 energy(sigma->0) = -415.27005794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12143
total energy-change (2. order) :-0.1023425E+00 (-0.1128504E-02)
number of electron 674.0000011 magnetization 2.7723049
augmentation part 200.0559296 magnetization 2.3912965
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.472490 electrons x Angstroem
Tr[quadrupol] -14426.480867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006531 eV
added-field ion interaction -15.247097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43507E+00 rms(broyden)= 0.43506E+00
rms(prec ) = 0.59171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
19.4923 2.5405 2.5405 2.2393 2.2393 1.4663 1.4663 1.3504 1.0133 1.0133
0.6815 0.6815 0.6891 0.6891 0.6430 0.5226 0.5226 0.4788 0.3604 0.3604
0.2265 0.2265 0.3641 0.3175 0.1273 0.2945 0.2593 0.2483 0.2483 0.2237
0.2088 0.1923 0.1823 0.1710 0.1582 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.39864327
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403190.20807174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96791417
PAW double counting = 61676.94541173 -60055.04141646
entropy T*S EENTRO = 0.00393466
eigenvalues EBANDS = -2287.52377097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37060093 eV
energy without entropy = -415.37453559 energy(sigma->0) = -415.37191248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12717
total energy-change (2. order) :-0.8691563E-01 (-0.1928568E-02)
number of electron 674.0000011 magnetization 1.9131579
augmentation part 200.0942423 magnetization 1.7478916
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.417014 electrons x Angstroem
Tr[quadrupol] -14425.590889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005087 eV
added-field ion interaction -22.166345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44738E+00 rms(broyden)= 0.44738E+00
rms(prec ) = 0.62291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
20.6432 2.4188 2.4188 2.2799 2.2799 1.5839 1.5110 1.5110 1.0648 1.0648
0.6818 0.6818 0.7355 0.7355 0.5594 0.5594 0.5946 0.5946 0.3604 0.3604
0.2265 0.2265 0.3501 0.3501 0.1273 0.3110 0.2954 0.2555 0.2479 0.2450
0.2238 0.1823 0.1923 0.2038 0.1709 0.1582 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.48083880
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403170.76986130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83211305
PAW double counting = 61673.22542013 -60051.41252424
entropy T*S EENTRO = 0.00360227
eigenvalues EBANDS = -2299.90385965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45751655 eV
energy without entropy = -415.46111882 energy(sigma->0) = -415.45871731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12484
total energy-change (2. order) : 0.2635338E-01 (-0.1630959E-02)
number of electron 674.0000011 magnetization 1.6526755
augmentation part 200.1224381 magnetization 1.6367425
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.363403 electrons x Angstroem
Tr[quadrupol] -14424.761227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003863 eV
added-field ion interaction -23.653711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42000E+00 rms(broyden)= 0.42000E+00
rms(prec ) = 0.59041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
20.9642 2.3783 2.3783 2.4082 2.4082 1.7276 1.4843 1.4843 1.0894 1.0894
0.6819 0.6819 0.7678 0.7678 0.5836 0.5836 0.5833 0.5833 0.3604 0.3604
0.2264 0.2264 0.3712 0.3712 0.3424 0.1273 0.2976 0.2926 0.2559 0.2478
0.2238 0.2339 0.1823 0.1923 0.2042 0.1709 0.1581 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.99469630
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403148.72314211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77556291
PAW double counting = 61668.43849526 -60046.65408184
entropy T*S EENTRO = 0.00283105
eigenvalues EBANDS = -2320.35227915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43116318 eV
energy without entropy = -415.43399422 energy(sigma->0) = -415.43210686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.1839743E-01 (-0.7661853E-03)
number of electron 674.0000011 magnetization 1.4465957
augmentation part 200.1282097 magnetization 1.4508596
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.338658 electrons x Angstroem
Tr[quadrupol] -14424.183001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003355 eV
added-field ion interaction -22.043043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36479E+00 rms(broyden)= 0.36478E+00
rms(prec ) = 0.51093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
21.2660 2.5343 2.5343 2.3738 2.3738 1.6396 1.4855 1.4855 1.1452 1.1452
0.7964 0.7964 0.6817 0.6817 0.6093 0.6093 0.5684 0.5243 0.5243 0.3604
0.3604 0.2264 0.2264 0.3710 0.3710 0.1273 0.3070 0.2945 0.2562 0.2464
0.2399 0.2241 0.2286 0.1823 0.1923 0.2020 0.1709 0.1582 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.60587300
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403133.09073818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67048150
PAW double counting = 61671.51578226 -60049.75549606
entropy T*S EENTRO = 0.00271452
eigenvalues EBANDS = -2337.48493204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44956060 eV
energy without entropy = -415.45227512 energy(sigma->0) = -415.45046544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11107
total energy-change (2. order) :-0.1129222E+00 (-0.5389287E-03)
number of electron 674.0000011 magnetization 1.1239640
augmentation part 200.1389040 magnetization 1.1486964
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.319797 electrons x Angstroem
Tr[quadrupol] -14423.623741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002992 eV
added-field ion interaction -20.815434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31315E+00 rms(broyden)= 0.31315E+00
rms(prec ) = 0.43571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
21.4729 2.5792 2.5792 2.3815 2.3815 1.5619 1.5619 1.4807 1.2023 1.2023
0.8279 0.8279 0.6815 0.6815 0.6279 0.6279 0.5836 0.5398 0.5398 0.3604
0.3604 0.2264 0.2264 0.4040 0.3594 0.1273 0.3170 0.2987 0.2987 0.2551
0.2481 0.2392 0.2238 0.2031 0.1923 0.1823 0.1710 0.1743 0.1581 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.83384507
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403117.96220425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47384136
PAW double counting = 61677.25026291 -60055.55061020
entropy T*S EENTRO = 0.00241332
eigenvalues EBANDS = -2353.69678539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56248278 eV
energy without entropy = -415.56489610 energy(sigma->0) = -415.56328722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11430
total energy-change (2. order) :-0.1190292E+00 (-0.5824636E-03)
number of electron 674.0000011 magnetization 0.9311019
augmentation part 200.1546716 magnetization 0.9949693
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.302392 electrons x Angstroem
Tr[quadrupol] -14423.009468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002675 eV
added-field ion interaction -19.682508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25573E+00 rms(broyden)= 0.25573E+00
rms(prec ) = 0.35299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
21.5961 2.5678 2.5678 2.3873 2.3873 1.6567 1.6567 1.4136 1.2295 1.2295
0.8584 0.8584 0.6814 0.6814 0.6848 0.6848 0.5348 0.5348 0.5569 0.5569
0.3604 0.3604 0.2264 0.2264 0.3688 0.3688 0.3215 0.1273 0.2981 0.2807
0.2559 0.2476 0.2362 0.2238 0.2042 0.1923 0.1823 0.1582 0.1706 0.1706
0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.96708741
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403100.84756334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25364573
PAW double counting = 61681.72251719 -60060.10471494
entropy T*S EENTRO = 0.00248105
eigenvalues EBANDS = -2371.76171946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68151195 eV
energy without entropy = -415.68399300 energy(sigma->0) = -415.68233897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.1526845E+00 (-0.2932458E-03)
number of electron 674.0000011 magnetization 0.8011421
augmentation part 200.1679723 magnetization 0.8819820
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.292330 electrons x Angstroem
Tr[quadrupol] -14422.591529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002500 eV
added-field ion interaction -19.027568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22063E+00 rms(broyden)= 0.22063E+00
rms(prec ) = 0.30334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
21.7411 2.4046 2.4046 2.5969 2.5969 1.7745 1.7745 1.4238 1.3639 1.3639
0.9327 0.9327 0.6817 0.6817 0.7565 0.7565 0.5661 0.5661 0.5965 0.5965
0.3604 0.3604 0.4217 0.2264 0.2264 0.3674 0.3483 0.1273 0.3024 0.2933
0.2640 0.2550 0.2480 0.2238 0.2355 0.1823 0.1923 0.2035 0.1709 0.1581
0.1690 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.62220314
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403089.35135596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02311818
PAW double counting = 61681.38927415 -60059.82269678
entropy T*S EENTRO = 0.00250403
eigenvalues EBANDS = -2383.78399762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83419645 eV
energy without entropy = -415.83670048 energy(sigma->0) = -415.83503113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12025
total energy-change (2. order) :-0.1833982E+00 (-0.6335208E-03)
number of electron 674.0000011 magnetization 0.5630646
augmentation part 200.1880128 magnetization 0.6354074
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.281354 electrons x Angstroem
Tr[quadrupol] -14421.908194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002316 eV
added-field ion interaction -18.313175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16359E+00 rms(broyden)= 0.16359E+00
rms(prec ) = 0.22050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
21.9454 2.8248 2.8248 2.4488 2.4488 2.2056 2.2056 1.4626 1.3032 1.3032
0.9695 0.9695 0.8419 0.8419 0.6817 0.6817 0.6203 0.6203 0.5720 0.5720
0.5573 0.3604 0.3604 0.2264 0.2264 0.3664 0.3664 0.1273 0.3178 0.3065
0.2959 0.2560 0.2482 0.2482 0.2238 0.2343 0.1823 0.1923 0.2036 0.1709
0.1582 0.1689 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.33678012
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403071.89155201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71534451
PAW double counting = 61677.61315353 -60056.09872249
entropy T*S EENTRO = 0.00235134
eigenvalues EBANDS = -2401.78170406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01759465 eV
energy without entropy = -416.01994599 energy(sigma->0) = -416.01837843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14169
total energy-change (2. order) :-0.2279713E+00 (-0.2055674E-02)
number of electron 674.0000011 magnetization 0.2254990
augmentation part 200.2112943 magnetization 0.2838546
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.289391 electrons x Angstroem
Tr[quadrupol] -14420.978038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002450 eV
added-field ion interaction -9.338563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76505E-01 rms(broyden)= 0.76491E-01
rms(prec ) = 0.85276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
22.2341 2.9431 2.9431 2.8654 2.8654 2.3313 2.3313 1.5381 1.2860 1.2860
1.0091 1.0091 0.8560 0.8560 0.6816 0.6816 0.6332 0.6332 0.5785 0.5785
0.6085 0.3604 0.3604 0.2264 0.2264 0.4121 0.3625 0.3625 0.1273 0.3175
0.2942 0.2942 0.2552 0.2477 0.2455 0.2238 0.2341 0.1823 0.1923 0.2036
0.1709 0.1581 0.1689 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.31125821
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403038.28309891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27675515
PAW double counting = 61679.89124984 -60058.51259611
entropy T*S EENTRO = 0.00138070
eigenvalues EBANDS = -2444.01726926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24556598 eV
energy without entropy = -416.24694668 energy(sigma->0) = -416.24602621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13562
total energy-change (2. order) :-0.1619241E+00 (-0.1727408E-02)
number of electron 674.0000011 magnetization 0.4055834
augmentation part 200.2214434 magnetization 0.5033639
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.296640 electrons x Angstroem
Tr[quadrupol] -14419.960276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002574 eV
added-field ion interaction -13.112735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12891E+00 rms(broyden)= 0.12891E+00
rms(prec ) = 0.17866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
21.7903 3.6590 2.3301 2.3301 2.5296 2.5296 1.7730 1.0587 1.0587 0.8782
0.8782 0.7637 0.7637 0.2933 0.2933 0.6181 0.6181 0.5180 0.5180 0.5744
0.5218 0.0616 0.3740 0.3740 0.3415 0.3415 0.3024 0.2966 0.2966 0.2496
0.2437 0.2340 0.2250 0.2056 0.1583 0.1925 0.1823 0.1624 0.1698 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.53696127
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403016.78580018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95246285
PAW double counting = 61675.53070614 -60054.23752114
entropy T*S EENTRO = 0.00036452
eigenvalues EBANDS = -2461.49141800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40749013 eV
energy without entropy = -416.40785465 energy(sigma->0) = -416.40761164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12287
total energy-change (2. order) : 0.6470839E-01 (-0.7853695E-03)
number of electron 674.0000011 magnetization 0.1462373
augmentation part 200.2233338 magnetization 0.1939018
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.303607 electrons x Angstroem
Tr[quadrupol] -14419.323112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002697 eV
added-field ion interaction -15.232384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19471E+00 rms(broyden)= 0.19471E+00
rms(prec ) = 0.27992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
22.0637 3.9094 2.3656 2.3656 2.5340 2.5340 1.9034 1.0548 1.0548 0.8819
0.8819 0.7491 0.7491 0.7137 0.7137 0.3087 0.3087 0.5564 0.5564 0.5602
0.5006 0.4384 0.4384 0.0684 0.3523 0.3523 0.3157 0.3069 0.2934 0.2692
0.1576 0.1624 0.1703 0.1712 0.1823 0.1925 0.2077 0.2491 0.2251 0.2375
0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.41719007
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403005.61194959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94670326
PAW double counting = 61675.84140683 -60054.59342052
entropy T*S EENTRO = -0.00078129
eigenvalues EBANDS = -2470.42868490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34278174 eV
energy without entropy = -416.34200045 energy(sigma->0) = -416.34252131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11078
total energy-change (2. order) :-0.3672984E-01 (-0.3856816E-03)
number of electron 674.0000011 magnetization 0.1208467
augmentation part 200.2172090 magnetization 0.2182695
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.341379 electrons x Angstroem
Tr[quadrupol] -14419.336563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003409 eV
added-field ion interaction -19.164509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22603E+00 rms(broyden)= 0.22603E+00
rms(prec ) = 0.32804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
22.0835 3.9136 2.3857 2.3857 2.5447 2.5447 1.9153 1.0494 1.0494 0.9082
0.9082 0.7627 0.7627 0.3333 0.3333 0.7171 0.7171 0.5848 0.5848 0.5568
0.5568 0.4629 0.4629 0.0327 0.3561 0.3561 0.3183 0.3085 0.2906 0.2686
0.2686 0.2508 0.2430 0.2355 0.2247 0.2076 0.1570 0.1925 0.1822 0.1625
0.1693 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.48435217
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403009.26424024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88369336
PAW double counting = 61671.43181859 -60050.19116481
entropy T*S EENTRO = -0.00109292
eigenvalues EBANDS = -2462.80963213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37951158 eV
energy without entropy = -416.37841867 energy(sigma->0) = -416.37914728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.2266417E-01 (-0.2168195E-03)
number of electron 674.0000011 magnetization 0.0823207
augmentation part 200.2085751 magnetization 0.1893519
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.371580 electrons x Angstroem
Tr[quadrupol] -14419.459434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004039 eV
added-field ion interaction -21.968613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24104E+00 rms(broyden)= 0.24104E+00
rms(prec ) = 0.35130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
22.1270 3.9378 2.3765 2.3765 2.5566 2.5566 1.9136 0.7060 1.0316 1.0316
0.9446 0.9446 0.6564 0.6564 0.7002 0.7002 0.6594 0.6594 0.1535 0.1535
0.5562 0.5562 0.4627 0.4627 0.3577 0.3577 0.3221 0.3080 0.2910 0.2722
0.2722 0.1561 0.1628 0.1682 0.1717 0.1823 0.1924 0.2120 0.2120 0.2315
0.2315 0.2450 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.67961813
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403015.24325201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85583579
PAW double counting = 61670.44442254 -60049.20323501
entropy T*S EENTRO = -0.00130646
eigenvalues EBANDS = -2454.02101313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40217575 eV
energy without entropy = -416.40086929 energy(sigma->0) = -416.40174026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) : 0.8215283E-02 (-0.4591499E-04)
number of electron 674.0000011 magnetization 0.1197438
augmentation part 200.2134530 magnetization 0.2315133
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.356660 electrons x Angstroem
Tr[quadrupol] -14419.336785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003721 eV
added-field ion interaction -21.086524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23919E+00 rms(broyden)= 0.23919E+00
rms(prec ) = 0.34808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
22.1428 3.6484 2.4582 2.4582 2.5637 2.5637 1.9734 1.0864 1.0864 1.0330
1.0330 0.9414 0.9414 0.7234 0.7234 0.2978 0.2978 0.5639 0.5639 0.6102
0.6102 0.5350 0.5350 0.4477 0.4477 0.0820 0.3545 0.3545 0.3234 0.3067
0.2904 0.2904 0.1581 0.1626 0.1706 0.1708 0.1822 0.1925 0.2061 0.2599
0.2254 0.2372 0.2393 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.56202519
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403011.38149708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86631790
PAW double counting = 61670.50332778 -60049.26230371
entropy T*S EENTRO = -0.00123922
eigenvalues EBANDS = -2458.76734573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39396047 eV
energy without entropy = -416.39272125 energy(sigma->0) = -416.39354739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11738
total energy-change (2. order) :-0.5513496E-02 (-0.1773200E-03)
number of electron 674.0000011 magnetization 0.1936724
augmentation part 200.2036272 magnetization 0.3009294
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.385813 electrons x Angstroem
Tr[quadrupol] -14419.600761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004355 eV
added-field ion interaction -22.810087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23645E+00 rms(broyden)= 0.23645E+00
rms(prec ) = 0.34480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
16.9646 2.9576 2.9576 2.4529 2.4529 1.7598 1.7598 1.3226 1.3226 0.8916
0.8916 0.8421 0.8421 0.7339 0.7339 0.5415 0.5415 0.2523 0.2523 0.5654
0.5115 0.0742 0.4056 0.3767 0.3684 0.3341 0.1576 0.1638 0.1660 0.1725
0.1924 0.2098 0.2098 0.3067 0.2908 0.2783 0.2392 0.2620 0.2572 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.83782922
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403019.37333545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85055933
PAW double counting = 61669.25546674 -60048.01217113
entropy T*S EENTRO = -0.00126235
eigenvalues EBANDS = -2449.04331472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39947396 eV
energy without entropy = -416.39821162 energy(sigma->0) = -416.39905318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16770
total energy-change (2. order) : 0.1062627E+00 (-0.1581420E-02)
number of electron 674.0000011 magnetization 0.0410909
augmentation part 200.1794437 magnetization 0.1458832
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.426293 electrons x Angstroem
Tr[quadrupol] -14420.504285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005316 eV
added-field ion interaction -25.203382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14404E+00 rms(broyden)= 0.14403E+00
rms(prec ) = 0.20291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
17.7764 3.1721 3.1721 2.4254 2.4254 1.8870 1.8870 1.2507 1.2507 0.9041
0.9041 0.8768 0.7782 0.7508 0.7508 0.5439 0.5439 0.2522 0.2522 0.5779
0.5358 0.0785 0.4050 0.3574 0.3574 0.3061 0.3061 0.1600 0.1658 0.1658
0.1725 0.1923 0.2048 0.2142 0.3055 0.2982 0.2888 0.2787 0.2412 0.2499
0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.44357282
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403044.10311625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93847672
PAW double counting = 61666.76482897 -60045.51707133
entropy T*S EENTRO = 0.00019109
eigenvalues EBANDS = -2421.90684768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29321127 eV
energy without entropy = -416.29340237 energy(sigma->0) = -416.29327497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12997
total energy-change (2. order) :-0.8994696E-01 (-0.1303251E-03)
number of electron 674.0000011 magnetization 0.1414809
augmentation part 200.1698471 magnetization 0.2727780
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.442353 electrons x Angstroem
Tr[quadrupol] -14420.783683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005724 eV
added-field ion interaction -26.152904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12180E+00 rms(broyden)= 0.12180E+00
rms(prec ) = 0.16841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
17.7200 3.1943 3.1943 2.4298 2.4298 1.9589 1.9589 1.1751 1.1751 1.0167
1.0167 0.8075 0.7699 0.7699 0.6511 0.6257 0.6257 0.2560 0.2560 0.5133
0.5133 0.4688 0.4688 0.0790 0.3820 0.3820 0.3367 0.3332 0.1611 0.1665
0.1665 0.1722 0.1923 0.2079 0.2109 0.3031 0.2881 0.2758 0.2403 0.2502
0.2513 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.49364225
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403051.18526238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85348212
PAW double counting = 61663.39367350 -60042.11755104
entropy T*S EENTRO = 0.00054595
eigenvalues EBANDS = -2413.90844304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38315824 eV
energy without entropy = -416.38370419 energy(sigma->0) = -416.38334022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13937
total energy-change (2. order) :-0.9459642E-01 (-0.1957029E-03)
number of electron 674.0000011 magnetization 0.3546371
augmentation part 200.1591533 magnetization 0.4596952
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.441074 electrons x Angstroem
Tr[quadrupol] -14420.927822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005691 eV
added-field ion interaction -26.077267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80967E-01 rms(broyden)= 0.80965E-01
rms(prec ) = 0.10603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
17.6673 3.2182 3.2182 2.6714 2.6714 1.8891 1.8891 1.5975 1.2147 1.2147
1.0312 0.8128 0.8128 0.8047 0.6806 0.6806 0.5616 0.5616 0.6232 0.2523
0.2523 0.5176 0.5176 0.0813 0.3902 0.3902 0.3607 0.3328 0.3130 0.1610
0.1660 0.1660 0.1725 0.1923 0.2033 0.2139 0.2953 0.2851 0.2688 0.2412
0.2457 0.2529 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.56931276
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403055.78430547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77573378
PAW double counting = 61660.99680959 -60039.66556728
entropy T*S EENTRO = 0.00095064
eigenvalues EBANDS = -2409.45744307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47775466 eV
energy without entropy = -416.47870530 energy(sigma->0) = -416.47807154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15196
total energy-change (2. order) :-0.1445355E+00 (-0.5760882E-03)
number of electron 674.0000011 magnetization 0.4137737
augmentation part 200.1429454 magnetization 0.4438655
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.436918 electrons x Angstroem
Tr[quadrupol] -14420.922780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005585 eV
added-field ion interaction -23.224363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55017E-01 rms(broyden)= 0.55014E-01
rms(prec ) = 0.66095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
18.0413 3.6541 3.1889 3.1889 2.4495 1.7916 1.7916 1.6843 1.4066 1.4066
1.0133 0.8967 0.8967 0.7848 0.6878 0.6878 0.5628 0.5628 0.2566 0.2566
0.5397 0.5397 0.5534 0.4522 0.0837 0.3764 0.3764 0.3358 0.3358 0.1604
0.1658 0.1658 0.1725 0.1923 0.2028 0.2140 0.3042 0.2849 0.2849 0.2415
0.2469 0.2522 0.2522 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.42232335
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403055.20477278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63613027
PAW double counting = 61656.94998427 -60035.54334177
entropy T*S EENTRO = 0.00088766
eigenvalues EBANDS = -2412.97025556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62229015 eV
energy without entropy = -416.62317782 energy(sigma->0) = -416.62258604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14332
total energy-change (2. order) :-0.8467841E-01 (-0.3923424E-03)
number of electron 674.0000011 magnetization 0.3240048
augmentation part 200.1301838 magnetization 0.3154717
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.450322 electrons x Angstroem
Tr[quadrupol] -14420.785204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005933 eV
added-field ion interaction -22.593246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69553E-01 rms(broyden)= 0.69548E-01
rms(prec ) = 0.90850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
13.4001 4.1881 2.8168 2.8168 2.3878 1.9637 1.9637 1.1684 1.1684 1.0504
1.0504 0.8835 0.3606 0.3606 0.5841 0.5841 0.6575 0.6575 0.4553 0.4553
0.5244 0.0722 0.4222 0.3936 0.3549 0.3291 0.1605 0.1661 0.1661 0.1708
0.1917 0.3136 0.2929 0.2099 0.2700 0.2590 0.2590 0.2524 0.2355 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.05309223
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403052.89640934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53478849
PAW double counting = 61656.07975592 -60034.65154785
entropy T*S EENTRO = 0.00192727
eigenvalues EBANDS = -2415.91532968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70696856 eV
energy without entropy = -416.70889583 energy(sigma->0) = -416.70761098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13063
total energy-change (2. order) :-0.4806607E-01 (-0.2056589E-03)
number of electron 674.0000011 magnetization 0.0665131
augmentation part 200.1281760 magnetization 0.0520193
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.447862 electrons x Angstroem
Tr[quadrupol] -14420.648927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005868 eV
added-field ion interaction -19.797372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78233E-01 rms(broyden)= 0.78233E-01
rms(prec ) = 0.10659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
13.9768 4.2542 3.0405 3.0405 2.3855 1.8068 1.8068 1.3147 1.1789 1.1789
0.9960 0.9960 0.6081 0.6081 0.6790 0.6790 0.3475 0.3475 0.5290 0.5290
0.4651 0.4651 0.0685 0.3619 0.3619 0.1605 0.1693 0.1693 0.1656 0.1912
0.3241 0.3241 0.3147 0.2989 0.2110 0.2693 0.2584 0.2584 0.2518 0.2336
0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.84903052
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403047.96104357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47989498
PAW double counting = 61658.03342031 -60036.59792889
entropy T*S EENTRO = 0.00173482
eigenvalues EBANDS = -2423.64689720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75503463 eV
energy without entropy = -416.75676945 energy(sigma->0) = -416.75561290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14082
total energy-change (2. order) :-0.3521017E-01 (-0.5761365E-03)
number of electron 674.0000011 magnetization 0.0866281
augmentation part 200.1499950 magnetization 0.1054314
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.408176 electrons x Angstroem
Tr[quadrupol] -14420.350822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004874 eV
added-field ion interaction -16.825213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44236E-01 rms(broyden)= 0.44207E-01
rms(prec ) = 0.61038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
13.9738 4.5053 3.1787 3.1787 2.3762 1.7734 1.7734 1.4492 1.2423 1.2423
0.9778 0.9778 0.7060 0.7060 0.6255 0.6255 0.5995 0.5995 0.3210 0.3210
0.4673 0.4673 0.0665 0.3874 0.3874 0.3566 0.3317 0.3144 0.1603 0.1660
0.1689 0.1689 0.1883 0.2976 0.2217 0.2217 0.2690 0.2628 0.2514 0.2479
0.2417 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.82218413
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403038.22051005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46207302
PAW double counting = 61660.80323323 -60039.36126624
entropy T*S EENTRO = 0.00039437
eigenvalues EBANDS = -2436.38310766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79024480 eV
energy without entropy = -416.79063917 energy(sigma->0) = -416.79037626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12546
total energy-change (2. order) :-0.4179477E-01 (-0.1293439E-03)
number of electron 674.0000011 magnetization 0.0941284
augmentation part 200.1519860 magnetization 0.1022653
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.394448 electrons x Angstroem
Tr[quadrupol] -14420.355042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004552 eV
added-field ion interaction -13.905600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23497E-01 rms(broyden)= 0.23488E-01
rms(prec ) = 0.29863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
14.2034 4.5529 3.1533 3.1533 2.3664 1.7055 1.7055 1.4462 1.3160 1.3160
0.9731 0.9013 0.9013 0.6544 0.6544 0.6883 0.6883 0.5171 0.5171 0.2708
0.2708 0.5250 0.0665 0.4175 0.4175 0.3570 0.3570 0.3094 0.3094 0.3079
0.3079 0.1603 0.1666 0.1666 0.1691 0.1880 0.2057 0.2685 0.2503 0.2503
0.2328 0.2404 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.74211922
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403036.07928671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44024221
PAW double counting = 61665.25335964 -60043.81303261
entropy T*S EENTRO = 0.00069875
eigenvalues EBANDS = -2441.46289447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83203957 eV
energy without entropy = -416.83273832 energy(sigma->0) = -416.83227249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10886
total energy-change (2. order) :-0.2424468E-01 (-0.2535061E-04)
number of electron 674.0000011 magnetization 0.0986728
augmentation part 200.1516301 magnetization 0.1037228
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.398976 electrons x Angstroem
Tr[quadrupol] -14420.398580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004657 eV
added-field ion interaction -12.874821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24254E-01 rms(broyden)= 0.24254E-01
rms(prec ) = 0.31781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
14.3927 5.3547 3.3339 3.3339 2.3870 1.8094 1.8094 1.8972 1.6245 1.0723
1.0723 1.0843 1.0843 0.6305 0.6305 0.6995 0.6995 0.5716 0.5716 0.5108
0.5108 0.2831 0.2831 0.0664 0.3893 0.3893 0.3569 0.1604 0.1666 0.1666
0.1692 0.1811 0.1930 0.3209 0.3209 0.3051 0.3051 0.2844 0.2213 0.2671
0.2506 0.2506 0.2398 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.77279317
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403036.24436186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41927885
PAW double counting = 61667.29882221 -60045.86747368
entropy T*S EENTRO = 0.00064328
eigenvalues EBANDS = -2442.32274061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85628425 eV
energy without entropy = -416.85692753 energy(sigma->0) = -416.85649867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13418
total energy-change (2. order) :-0.7530650E-01 (-0.1933316E-03)
number of electron 674.0000011 magnetization 0.0725661
augmentation part 200.1590780 magnetization 0.0618698
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.392636 electrons x Angstroem
Tr[quadrupol] -14419.334385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004510 eV
added-field ion interaction -27.899378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19233E-01 rms(broyden)= 0.19231E-01
rms(prec ) = 0.26416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
8.8494 4.2601 3.1930 3.1930 2.0596 2.0596 1.5718 1.5718 1.0506 1.0506
1.1296 1.1296 0.6486 0.6486 0.6445 0.6445 0.5938 0.5938 0.2755 0.2755
0.5437 0.5437 0.0542 0.4185 0.3551 0.3317 0.1591 0.1655 0.1693 0.1693
0.1795 0.3045 0.2901 0.2824 0.2714 0.2532 0.2532 0.2312 0.2312 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.74838335
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403030.45995692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35094682
PAW double counting = 61671.15252016 -60049.73467207
entropy T*S EENTRO = 0.00071160
eigenvalues EBANDS = -2433.07627809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93159075 eV
energy without entropy = -416.93230235 energy(sigma->0) = -416.93182795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) :-0.3021550E-01 (-0.3015554E-04)
number of electron 674.0000011 magnetization 0.0979632
augmentation part 200.1611596 magnetization 0.0877589
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.390586 electrons x Angstroem
Tr[quadrupol] -14418.898844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004463 eV
added-field ion interaction -34.745883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15867E-01 rms(broyden)= 0.15866E-01
rms(prec ) = 0.21813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0408
9.4924 4.5179 3.1843 3.1843 2.0736 2.0736 1.6919 1.6919 1.0245 1.0245
1.0903 1.0903 1.0241 0.6335 0.6335 0.6499 0.6499 0.5798 0.5798 0.2869
0.2869 0.0540 0.4593 0.4055 0.4055 0.3500 0.1596 0.1657 0.1695 0.1695
0.1798 0.3229 0.2872 0.2872 0.2885 0.2822 0.2626 0.2626 0.2225 0.2396
0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.90192474
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403028.75196361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32761960
PAW double counting = 61673.20613657 -60051.79578402
entropy T*S EENTRO = 0.00070275
eigenvalues EBANDS = -2427.93719668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96180625 eV
energy without entropy = -416.96250900 energy(sigma->0) = -416.96204050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11538
total energy-change (2. order) :-0.1918496E-01 (-0.3245383E-04)
number of electron 674.0000011 magnetization 0.0377991
augmentation part 200.1633215 magnetization 0.0176952
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.382718 electrons x Angstroem
Tr[quadrupol] -14418.668345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004285 eV
added-field ion interaction -37.471574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11071E-01 rms(broyden)= 0.11069E-01
rms(prec ) = 0.12194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
10.7455 4.4400 3.1865 3.1865 2.1142 2.1142 1.7622 1.7622 1.2281 1.2281
0.9940 0.9940 1.0153 0.6313 0.6313 0.6540 0.6540 0.2838 0.2838 0.5590
0.5590 0.5210 0.5210 0.0480 0.4327 0.3489 0.1584 0.1646 0.1699 0.1699
0.1798 0.3229 0.3050 0.3050 0.2825 0.2825 0.2217 0.2655 0.2530 0.2530
0.2347 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.17641225
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403027.07450217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31679086
PAW double counting = 61674.25672678 -60052.84556099
entropy T*S EENTRO = 0.00080270
eigenvalues EBANDS = -2426.89841504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98099120 eV
energy without entropy = -416.98179390 energy(sigma->0) = -416.98125877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10031
total energy-change (2. order) :-0.1033006E-01 (-0.1257369E-04)
number of electron 674.0000011 magnetization 0.0180635
augmentation part 200.1661146 magnetization 0.0082973
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.380236 electrons x Angstroem
Tr[quadrupol] -14418.559501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004230 eV
added-field ion interaction -38.363104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94177E-02 rms(broyden)= 0.94171E-02
rms(prec ) = 0.10223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
11.0342 4.8490 3.1527 3.1527 2.2869 1.9902 1.7779 1.7779 1.4535 0.9957
0.9957 1.0787 1.0787 0.6609 0.6609 0.7808 0.6511 0.6511 0.5485 0.5485
0.2566 0.2566 0.0405 0.5113 0.4256 0.4256 0.3493 0.1573 0.1640 0.1697
0.1697 0.1791 0.3224 0.3127 0.2104 0.2215 0.2928 0.2578 0.2578 0.2389
0.2456 0.2803 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.28493676
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403025.58174413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30636514
PAW double counting = 61674.16015880 -60052.75360894
entropy T*S EENTRO = 0.00084259
eigenvalues EBANDS = -2427.49502588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99132126 eV
energy without entropy = -416.99216385 energy(sigma->0) = -416.99160212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8208
total energy-change (2. order) :-0.3523745E-02 (-0.3859636E-05)
number of electron 674.0000011 magnetization 0.0590338
augmentation part 200.1665980 magnetization 0.0522459
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.380278 electrons x Angstroem
Tr[quadrupol] -14418.538252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004231 eV
added-field ion interaction -38.367257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82915E-02 rms(broyden)= 0.82913E-02
rms(prec ) = 0.91705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
10.9378 5.8795 3.1178 3.1178 2.2418 2.2418 1.7524 1.7524 1.4513 1.1368
1.1368 0.9628 0.9628 0.8541 0.6802 0.6802 0.6300 0.6300 0.6433 0.6433
0.2459 0.2459 0.5058 0.5058 0.0408 0.4284 0.3520 0.3464 0.1605 0.1657
0.1696 0.1696 0.1796 0.1805 0.3173 0.2215 0.3046 0.2961 0.2726 0.2726
0.2655 0.2655 0.2420 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.28078351
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403025.23164488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30370054
PAW double counting = 61673.91898056 -60052.51278339
entropy T*S EENTRO = 0.00082576
eigenvalues EBANDS = -2427.84146151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99484500 eV
energy without entropy = -416.99567076 energy(sigma->0) = -416.99512026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7516
total energy-change (2. order) :-0.1690548E-02 (-0.3860411E-05)
number of electron 674.0000011 magnetization 0.0150098
augmentation part 200.1658152 magnetization 0.0005914
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.381666 electrons x Angstroem
Tr[quadrupol] -14418.523569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004262 eV
added-field ion interaction -38.507380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85234E-02 rms(broyden)= 0.85232E-02
rms(prec ) = 0.10577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
10.3652 5.9383 3.0630 3.0630 2.5322 2.2305 1.9799 1.4159 1.1084 1.1084
0.8904 0.8904 0.7138 0.7138 0.2575 0.2575 0.6614 0.6614 0.5638 0.5638
0.0360 0.4646 0.4227 0.3679 0.3428 0.3428 0.1661 0.1661 0.1612 0.1736
0.1830 0.2198 0.3107 0.2402 0.2446 0.2535 0.2653 0.2653 0.2943 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.14062977
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403025.39640313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30481069
PAW double counting = 61674.27656400 -60052.87039361
entropy T*S EENTRO = 0.00081624
eigenvalues EBANDS = -2427.53931390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99653555 eV
energy without entropy = -416.99735179 energy(sigma->0) = -416.99680763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7105
total energy-change (2. order) :-0.9123617E-03 (-0.3089400E-05)
number of electron 674.0000011 magnetization 0.0144445
augmentation part 200.1667671 magnetization 0.0097411
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.382396 electrons x Angstroem
Tr[quadrupol] -14418.519986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004278 eV
added-field ion interaction -38.580973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81459E-02 rms(broyden)= 0.81457E-02
rms(prec ) = 0.11031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
10.6165 6.0428 3.0531 3.0531 2.6046 2.2240 2.0356 1.4207 1.1869 1.1869
0.9740 0.9740 0.8038 0.6760 0.6760 0.3078 0.3078 0.6397 0.5244 0.5244
0.0317 0.5000 0.4540 0.4225 0.3422 0.3422 0.3442 0.1595 0.1644 0.1644
0.1721 0.1804 0.3185 0.2144 0.2962 0.2855 0.2655 0.2655 0.2512 0.2413
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.06701965
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403025.34180006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30410736
PAW double counting = 61673.81456800 -60052.41075337
entropy T*S EENTRO = 0.00080391
eigenvalues EBANDS = -2427.51814781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99744791 eV
energy without entropy = -416.99825183 energy(sigma->0) = -416.99771589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6923
total energy-change (2. order) :-0.7975129E-03 (-0.2176181E-05)
number of electron 674.0000011 magnetization 0.0279473
augmentation part 200.1668224 magnetization 0.0235401
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.381956 electrons x Angstroem
Tr[quadrupol] -14418.573359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004268 eV
added-field ion interaction -37.396988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74494E-02 rms(broyden)= 0.74493E-02
rms(prec ) = 0.10235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
10.6528 6.0760 3.0804 3.0804 2.5910 2.3043 2.1572 1.4488 1.4488 1.2284
1.2284 0.3276 0.3276 0.7919 0.7919 0.7898 0.6044 0.6044 0.6413 0.5958
0.5958 0.0292 0.4577 0.4120 0.3835 0.1679 0.1679 0.1615 0.1656 0.1816
0.2068 0.3316 0.3316 0.3092 0.3092 0.2411 0.2451 0.2511 0.2653 0.2653
0.3004 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.25101441
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403025.38160710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30499710
PAW double counting = 61673.58470979 -60052.18054489
entropy T*S EENTRO = 0.00081069
eigenvalues EBANDS = -2428.66437982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99824543 eV
energy without entropy = -416.99905612 energy(sigma->0) = -416.99851566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7010
total energy-change (2. order) :-0.4375994E-03 (-0.3961503E-05)
number of electron 674.0000011 magnetization 0.0272475
augmentation part 200.1658666 magnetization 0.0206884
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.383101 electrons x Angstroem
Tr[quadrupol] -14418.646250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004294 eV
added-field ion interaction -36.366052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65433E-02 rms(broyden)= 0.65432E-02
rms(prec ) = 0.85364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
10.8973 6.0735 3.0808 3.0808 2.7261 2.7261 2.1577 1.9143 1.4269 1.1859
1.1859 0.8413 0.3461 0.3461 0.7518 0.7518 0.6686 0.6686 0.6675 0.5771
0.5771 0.0286 0.4869 0.4533 0.3782 0.3683 0.1471 0.1627 0.1675 0.1675
0.1818 0.3386 0.3201 0.3201 0.2116 0.2259 0.2259 0.2446 0.2491 0.2683
0.2776 0.3044 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.28192525
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403026.09210265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30757984
PAW double counting = 61673.38611949 -60051.97968295
entropy T*S EENTRO = 0.00081909
eigenvalues EBANDS = -2428.99009550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99868303 eV
energy without entropy = -416.99950211 energy(sigma->0) = -416.99895606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6331
total energy-change (2. order) :-0.2694289E-04 (-0.9680232E-06)
number of electron 674.0000011 magnetization 0.0241393
augmentation part 200.1660395 magnetization 0.0176536
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.381966 electrons x Angstroem
Tr[quadrupol] -14418.698112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004268 eV
added-field ion interaction -35.118732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59292E-02 rms(broyden)= 0.59290E-02
rms(prec ) = 0.73986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
10.9375 6.0551 3.4247 3.0793 3.0793 2.7513 2.1542 1.9253 1.4134 1.2475
1.2475 0.8387 0.8387 0.8313 0.6112 0.6112 0.3179 0.3179 0.7253 0.6322
0.6322 0.0283 0.5576 0.4592 0.3854 0.3854 0.1634 0.1634 0.1609 0.1822
0.1718 0.1665 0.3367 0.3367 0.2121 0.3095 0.3095 0.3006 0.2393 0.2446
0.2603 0.2603 0.2625 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.52927061
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403025.96035410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30891194
PAW double counting = 61673.39083785 -60051.98427589
entropy T*S EENTRO = 0.00082511
eigenvalues EBANDS = -2430.37067988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99870997 eV
energy without entropy = -416.99953508 energy(sigma->0) = -416.99898501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6657
total energy-change (2. order) :-0.3954343E-04 (-0.1338042E-05)
number of electron 674.0000011 magnetization 0.0079083
augmentation part 200.1666042 magnetization 0.0019546
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.378001 electrons x Angstroem
Tr[quadrupol] -14419.434355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004180 eV
added-field ion interaction -20.092661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47466E-02 rms(broyden)= 0.47463E-02
rms(prec ) = 0.53797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
8.6335 3.0927 2.4843 1.8888 1.8888 1.9951 1.5755 1.3501 1.3501 1.2065
1.2065 1.0164 0.7426 0.7426 0.6633 0.0303 0.6082 0.5416 0.5416 0.5023
0.4517 0.3984 0.3984 0.4019 0.3477 0.1618 0.1674 0.1674 0.1776 0.1816
0.2414 0.2414 0.2232 0.3119 0.2975 0.2975 0.2854 0.2748 0.2452 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.55543000
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403025.56490738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31051372
PAW double counting = 61673.41576829 -60052.00854805
entropy T*S EENTRO = 0.00085282
eigenvalues EBANDS = -2445.79461330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99874951 eV
energy without entropy = -416.99960233 energy(sigma->0) = -416.99903379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7635
total energy-change (2. order) : 0.3653051E-03 (-0.4163206E-05)
number of electron 674.0000011 magnetization 0.0051070
augmentation part 200.1679235 magnetization 0.0021732
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.375460 electrons x Angstroem
Tr[quadrupol] -14419.675084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004124 eV
added-field ion interaction -14.356432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44516E-02 rms(broyden)= 0.44511E-02
rms(prec ) = 0.53815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9310
8.6268 3.1354 2.4609 1.8215 1.8215 2.0054 1.5771 1.4363 1.4363 1.1398
1.1398 1.0620 0.7877 0.7877 0.7257 0.0218 0.6026 0.5383 0.5383 0.5006
0.5006 0.4306 0.4306 0.4184 0.1618 0.1672 0.1672 0.1784 0.1807 0.3363
0.3363 0.3124 0.3124 0.3104 0.2185 0.2479 0.2479 0.2862 0.2738 0.2450
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.29171460
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403024.49371861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31291014
PAW double counting = 61673.48307976 -60052.07664922
entropy T*S EENTRO = 0.00085230
eigenvalues EBANDS = -2452.60332758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99838421 eV
energy without entropy = -416.99923651 energy(sigma->0) = -416.99866831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6294
total energy-change (2. order) :-0.3005649E-03 (-0.1023479E-05)
number of electron 674.0000011 magnetization 0.0025646
augmentation part 200.1684428 magnetization 0.0001669
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.373499 electrons x Angstroem
Tr[quadrupol] -14419.828661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004081 eV
added-field ion interaction -10.938310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30878E-02 rms(broyden)= 0.30875E-02
rms(prec ) = 0.37029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9312
8.6482 3.1666 2.4488 1.7112 1.7112 1.9993 1.5136 1.5136 1.5448 1.2232
1.2232 1.1157 0.8534 0.8534 0.7363 0.0210 0.6676 0.6112 0.6112 0.5647
0.4687 0.4636 0.4636 0.3999 0.3999 0.3509 0.1620 0.1655 0.1713 0.1713
0.1817 0.3154 0.3056 0.3056 0.2277 0.2498 0.2498 0.2406 0.2450 0.2690
0.2772 0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.70987951
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403024.02100618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31269481
PAW double counting = 61673.66598638 -60052.25969946
entropy T*S EENTRO = 0.00086319
eigenvalues EBANDS = -2456.49415741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99868477 eV
energy without entropy = -416.99954796 energy(sigma->0) = -416.99897250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6852
total energy-change (2. order) :-0.2856133E-03 (-0.2215130E-05)
number of electron 674.0000011 magnetization -0.0011738
augmentation part 200.1694675 magnetization -0.0030956
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.369994 electrons x Angstroem
Tr[quadrupol] -14419.793616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004005 eV
added-field ion interaction -10.835662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17274E-02 rms(broyden)= 0.17264E-02
rms(prec ) = 0.19725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9442
8.6396 3.1283 2.5840 1.7511 1.7511 1.9134 1.7996 1.7996 1.4677 1.4677
1.1773 1.1773 1.0320 0.8467 0.7451 0.7451 0.0177 0.6199 0.6199 0.5653
0.4687 0.4530 0.4530 0.4003 0.4003 0.4149 0.3474 0.1620 0.1655 0.1714
0.1714 0.1817 0.3177 0.3044 0.3044 0.2478 0.2478 0.2863 0.2760 0.2634
0.2316 0.2450 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.81260377
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403023.14281600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31321861
PAW double counting = 61673.89797141 -60052.49215181
entropy T*S EENTRO = 0.00087863
eigenvalues EBANDS = -2457.47542939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99897039 eV
energy without entropy = -416.99984902 energy(sigma->0) = -416.99926326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6462
total energy-change (2. order) :-0.2712385E-03 (-0.1569103E-05)
number of electron 674.0000011 magnetization -0.0043591
augmentation part 200.1702410 magnetization -0.0053921
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.366849 electrons x Angstroem
Tr[quadrupol] -14419.703642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003937 eV
added-field ion interaction -11.838095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14871E-02 rms(broyden)= 0.14861E-02
rms(prec ) = 0.19722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9576
8.6354 2.9527 2.9527 1.9796 1.9796 2.0336 2.0336 1.6503 1.5595 1.5595
1.1900 1.1900 1.0929 0.8609 0.7602 0.7602 0.0146 0.6223 0.6223 0.5608
0.4875 0.4624 0.4355 0.4355 0.4006 0.4006 0.3810 0.1620 0.1650 0.1711
0.1711 0.1816 0.3493 0.2484 0.2484 0.2291 0.3129 0.2956 0.2956 0.2865
0.2760 0.2361 0.2485 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.81023902
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403022.31125368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31336068
PAW double counting = 61674.13642652 -60052.73113738
entropy T*S EENTRO = 0.00088788
eigenvalues EBANDS = -2457.30451906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99924163 eV
energy without entropy = -417.00012950 energy(sigma->0) = -416.99953758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6677
total energy-change (2. order) :-0.2249930E-03 (-0.1564387E-05)
number of electron 674.0000011 magnetization -0.0050697
augmentation part 200.1709971 magnetization -0.0053537
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.363790 electrons x Angstroem
Tr[quadrupol] -14419.501879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003872 eV
added-field ion interaction -14.995636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13784E-02 rms(broyden)= 0.13775E-02
rms(prec ) = 0.19683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
6.5836 2.8091 2.4325 2.1644 1.8736 1.5174 1.5174 1.4718 1.3582 1.2132
0.9635 0.9635 0.9417 0.8323 0.7314 0.0091 0.6780 0.6107 0.6107 0.5528
0.4518 0.4518 0.4544 0.3618 0.1626 0.1737 0.1737 0.1729 0.1817 0.3309
0.3309 0.2286 0.2434 0.2481 0.2481 0.2688 0.2782 0.2890 0.3068 0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.65276346
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403021.45610472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31363385
PAW double counting = 61674.39767899 -60052.99305857
entropy T*S EENTRO = 0.00089448
eigenvalues EBANDS = -2455.00202851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99946662 eV
energy without entropy = -417.00036110 energy(sigma->0) = -416.99976478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4891
total energy-change (2. order) :-0.2790789E-04 (-0.2499818E-06)
number of electron 674.0000011 magnetization -0.0046066
augmentation part 200.1710298 magnetization -0.0046421
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.363230 electrons x Angstroem
Tr[quadrupol] -14419.271834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003860 eV
added-field ion interaction -19.307456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87548E-03 rms(broyden)= 0.87477E-03
rms(prec ) = 0.12530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8853
6.6460 2.9152 2.4445 2.2557 1.8534 1.5109 1.5109 1.4754 1.3462 1.3100
0.9607 0.9607 0.9541 0.8628 0.7415 0.6778 0.6778 0.0170 0.6136 0.5463
0.4584 0.4584 0.4639 0.3899 0.3603 0.1627 0.1734 0.1728 0.1728 0.1813
0.2041 0.3278 0.3246 0.2439 0.2439 0.2543 0.2587 0.2749 0.2837 0.2997
0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.34095476
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403021.27488835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31356560
PAW double counting = 61674.39175645 -60052.98707701
entropy T*S EENTRO = 0.00088917
eigenvalues EBANDS = -2450.87144955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99949453 eV
energy without entropy = -417.00038370 energy(sigma->0) = -416.99979092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3676
total energy-change (2. order) :-0.8077336E-04 (-0.6955943E-07)
number of electron 674.0000011 magnetization -0.0044706
augmentation part 200.1710068 magnetization -0.0044950
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.362953 electrons x Angstroem
Tr[quadrupol] -14419.158388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003854 eV
added-field ion interaction -21.458566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49769E-03 rms(broyden)= 0.49658E-03
rms(prec ) = 0.70666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8941
6.7787 3.1513 2.4479 2.2999 1.8285 1.5589 1.5589 1.4753 1.3512 1.3512
1.0651 0.9637 0.9637 0.8913 0.8127 0.7106 0.6885 0.0169 0.6137 0.5489
0.5489 0.4580 0.4580 0.4499 0.3633 0.1627 0.1730 0.1730 0.1730 0.1878
0.1811 0.3404 0.3295 0.2428 0.2428 0.2558 0.2558 0.2761 0.2803 0.3154
0.3006 0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.18985102
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403021.20578460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31345109
PAW double counting = 61674.40037972 -60052.99575171
entropy T*S EENTRO = 0.00088694
eigenvalues EBANDS = -2448.78936215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99957530 eV
energy without entropy = -417.00046224 energy(sigma->0) = -416.99987095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) :-0.1224864E-03 (-0.8182319E-07)
number of electron 674.0000011 magnetization -0.0035906
augmentation part 200.1710195 magnetization -0.0034907
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.362595 electrons x Angstroem
Tr[quadrupol] -14419.098892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003846 eV
added-field ion interaction -22.519234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21938E-03 rms(broyden)= 0.21686E-03
rms(prec ) = 0.27707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
6.8982 3.3425 2.4680 2.3482 1.7913 1.6214 1.6214 1.5056 1.3679 1.3679
1.2280 0.9575 0.9575 0.9030 0.8577 0.7509 0.6732 0.6732 0.0166 0.5859
0.5507 0.5000 0.4572 0.4572 0.4243 0.1628 0.1722 0.1726 0.1726 0.1803
0.1838 0.3607 0.2421 0.2433 0.2555 0.2555 0.2764 0.2790 0.3333 0.3274
0.3116 0.3008 0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.12919108
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403021.11500768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31348217
PAW double counting = 61674.37405977 -60052.96941104
entropy T*S EENTRO = 0.00088441
eigenvalues EBANDS = -2447.81965089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99969779 eV
energy without entropy = -417.00058220 energy(sigma->0) = -416.99999259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3970
total energy-change (2. order) :-0.1196644E-03 (-0.9062910E-07)
number of electron 674.0000011 magnetization -0.0027484
augmentation part 200.1710077 magnetization -0.0026218
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.362319 electrons x Angstroem
Tr[quadrupol] -14419.041265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003840 eV
added-field ion interaction -23.583133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16747E-03 rms(broyden)= 0.16419E-03
rms(prec ) = 0.18300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
6.9272 3.7439 2.3872 2.3872 1.7597 1.7597 1.5790 1.5790 1.4369 1.3464
1.3464 0.9667 0.9667 0.9799 0.8798 0.7898 0.7029 0.6949 0.0159 0.6139
0.5487 0.5487 0.4699 0.4484 0.4484 0.4131 0.1628 0.1721 0.1725 0.1725
0.1836 0.1800 0.3599 0.2427 0.2427 0.2552 0.2552 0.3309 0.3241 0.2759
0.2797 0.3077 0.3007 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.06529727
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403021.06456978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31348509
PAW double counting = 61674.34575035 -60052.94121219
entropy T*S EENTRO = 0.00088249
eigenvalues EBANDS = -2446.80620508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99981745 eV
energy without entropy = -417.00069995 energy(sigma->0) = -417.00011162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.8909110E-04 (-0.9254011E-07)
number of electron 674.0000011 magnetization -0.0014829
augmentation part 200.1709972 magnetization -0.0013452
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.362063 electrons x Angstroem
Tr[quadrupol] -14418.983836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003835 eV
added-field ion interaction -24.646757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21238E-03 rms(broyden)= 0.20981E-03
rms(prec ) = 0.27469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
6.6613 3.9184 2.6098 2.1433 2.1433 1.6498 1.4479 1.4479 1.4217 1.3389
1.3389 1.0114 0.8697 0.8193 0.0130 0.6940 0.6729 0.6158 0.5878 0.5565
0.4939 0.4939 0.1750 0.1750 0.1799 0.1887 0.3892 0.3892 0.3959 0.2149
0.3550 0.2394 0.2518 0.2605 0.2699 0.3389 0.2870 0.3028 0.3182 0.3146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.00167921
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403021.01133643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31336394
PAW double counting = 61674.30418006 -60052.89975408
entropy T*S EENTRO = 0.00088182
eigenvalues EBANDS = -2445.79567546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99990654 eV
energy without entropy = -417.00078836 energy(sigma->0) = -417.00020048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3806
total energy-change (2. order) :-0.6263506E-04 (-0.8307455E-07)
number of electron 674.0000011 magnetization -0.0006645
augmentation part 200.1709733 magnetization -0.0006444
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.362422 electrons x Angstroem
Tr[quadrupol] -14419.695158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003843 eV
added-field ion interaction -10.613929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52985E-03 rms(broyden)= 0.52882E-03
rms(prec ) = 0.77166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
7.1535 4.0699 3.1461 2.1582 2.1582 1.7195 1.4805 1.4805 1.4214 1.3361
1.3361 1.1301 0.9173 0.8344 0.0060 0.7697 0.6779 0.6779 0.5644 0.5644
0.4938 0.4938 0.4967 0.1739 0.1739 0.1807 0.1885 0.4192 0.2151 0.3752
0.3752 0.3551 0.2394 0.2537 0.2566 0.2697 0.2855 0.3331 0.3025 0.3169
0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.03449947
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403020.99374270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31323748
PAW double counting = 61674.27781088 -60052.87349864
entropy T*S EENTRO = 0.00087935
eigenvalues EBANDS = -2459.84590942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99996918 eV
energy without entropy = -417.00084853 energy(sigma->0) = -417.00026229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3281
total energy-change (2. order) :-0.3895080E-04 (-0.4718776E-07)
number of electron 674.0000011 magnetization -0.0001525
augmentation part 200.1709835 magnetization -0.0001871
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.362228 electrons x Angstroem
Tr[quadrupol] -14420.023769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003838 eV
added-field ion interaction -4.123748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10493E-03 rms(broyden)= 0.99602E-04
rms(prec ) = 0.12959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0253
7.1717 5.8989 3.3010 2.3948 2.0390 1.7255 1.5403 1.4810 1.4810 1.3429
1.3429 1.2044 0.9435 0.8590 0.7973 0.0053 0.6826 0.6826 0.6615 0.5608
0.5608 0.5127 0.4947 0.4467 0.1738 0.1738 0.1797 0.1871 0.2122 0.3612
0.3612 0.3726 0.3668 0.3253 0.3114 0.3114 0.2996 0.2394 0.2806 0.2695
0.2574 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.52468489
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403021.00028861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31325990
PAW double counting = 61674.27003247 -60052.86576480
entropy T*S EENTRO = 0.00088272
eigenvalues EBANDS = -2466.32956908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00000813 eV
energy without entropy = -417.00089085 energy(sigma->0) = -417.00030237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3411
total energy-change (2. order) :-0.3372433E-04 (-0.6282690E-07)
number of electron 674.0000011 magnetization -0.0001274
augmentation part 200.1709992 magnetization -0.0002238
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.361828 electrons x Angstroem
Tr[quadrupol] -14420.076566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003830 eV
added-field ion interaction -3.039648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34834E-03 rms(broyden)= 0.34676E-03
rms(prec ) = 0.50380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
7.2903 6.6003 3.3846 2.3844 2.0695 1.7388 1.6150 1.4663 1.4663 1.3744
1.3744 1.1867 0.9453 0.8884 0.8234 0.7959 0.0003 0.6821 0.6821 0.5627
0.5582 0.5062 0.5062 0.4797 0.1735 0.1735 0.1797 0.1891 0.4100 0.2114
0.3739 0.3739 0.3639 0.3380 0.2389 0.3241 0.2484 0.2585 0.2634 0.3118
0.3041 0.2856 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60879301
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403020.97278783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31319892
PAW double counting = 61674.26116135 -60052.85686541
entropy T*S EENTRO = 0.00088550
eigenvalues EBANDS = -2467.44118178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00004185 eV
energy without entropy = -417.00092735 energy(sigma->0) = -417.00033702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2642
total energy-change (2. order) :-0.1381315E-04 (-0.1511230E-07)
number of electron 674.0000011 magnetization -0.0001558
augmentation part 200.1710006 magnetization -0.0002435
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.361693 electrons x Angstroem
Tr[quadrupol] -14420.075133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003827 eV
added-field ion interaction -3.038510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30048E-03 rms(broyden)= 0.29868E-03
rms(prec ) = 0.43712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0421
7.4370 6.8075 3.3812 2.3882 2.2119 1.7816 1.6184 1.4669 1.4669 1.3734
1.3734 1.1772 1.0763 0.9393 0.8295 0.8029 0.0003 0.6699 0.6699 0.6151
0.5832 0.5546 0.5115 0.4885 0.4406 0.4059 0.1735 0.1735 0.1792 0.1887
0.2054 0.2297 0.3682 0.3570 0.3499 0.2508 0.2508 0.2602 0.2729 0.2800
0.2940 0.3057 0.3147 0.3263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60993378
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403020.95092506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31314918
PAW double counting = 61674.26254014 -60052.85820849
entropy T*S EENTRO = 0.00088482
eigenvalues EBANDS = -2467.46418444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00005566 eV
energy without entropy = -417.00094049 energy(sigma->0) = -417.00035061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2426
total energy-change (2. order) :-0.7300805E-05 (-0.6732112E-08)
number of electron 674.0000011 magnetization -0.0001558
augmentation part 200.1710006 magnetization -0.0002435
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.361648 electrons x Angstroem
Tr[quadrupol] -14420.074670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003826 eV
added-field ion interaction -3.038132 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61031298
Ewald energy TEWEN = 353043.13612109
-Hartree energ DENC = -403020.94569802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31310171
PAW double counting = 61674.27010748 -60052.86575725
entropy T*S EENTRO = 0.00088453
eigenvalues EBANDS = -2467.46976879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00006297 eV
energy without entropy = -417.00094749 energy(sigma->0) = -417.00035781
--------------------------------------------------------------------------------------------------------
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 -73.7305 2 -73.7219 3 -73.7348 4 -73.7206 5 -73.7313
6 -73.7182 7 -73.7291 8 -73.7211 9 -73.7283 10 -73.7254
11 -73.7296 12 -73.7278 13 -73.7234 14 -73.7173 15 -73.7281
16 -73.7230 17 -74.2479 18 -74.2469 19 -74.2463 20 -74.2401
21 -74.2364 22 -74.2425 23 -74.2365 24 -74.2495 25 -74.2483
26 -74.2455 27 -74.2373 28 -74.2437 29 -74.2474 30 -74.2528
31 -74.2362 32 -74.2606 33 -74.2910 34 -74.2373 35 -74.2754
36 -74.2534 37 -74.2338 38 -74.2440 39 -74.2396 40 -74.2473
41 -74.2451 42 -74.2482 43 -74.2452 44 -74.2378 45 -74.2292
46 -74.2463 47 -74.2652 48 -74.2360 49 -73.9348 50 -73.6992
51 -73.7814 52 -73.7068 53 -73.7539 54 -73.7382 55 -73.7437
56 -73.7531 57 -73.7217 58 -73.7375 59 -73.7459 60 -73.7276
61 -73.7717 62 -73.7156 63 -73.7517 64 -73.7576 65 -40.5733
66 -40.0563 67 -39.8168 68 -39.9858 69 -77.5146 70 -76.3329
71 -77.0642 72 -77.0342 73 -95.2884
E-fermi : -0.0783 XC(G=0): -5.1378 alpha+bet : -5.3883
Fermi energy: -0.0782548612
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7812 1.00000
2 -21.6639 1.00000
3 -21.3988 1.00000
4 -20.8160 1.00000
5 -11.0034 1.00000
6 -9.6813 1.00000
7 -9.1798 1.00000
8 -8.8199 1.00000
9 -8.3248 1.00000
10 -7.8591 1.00000
11 -7.8455 1.00000
12 -7.8407 1.00000
13 -7.8366 1.00000
14 -7.8341 1.00000
15 -7.8324 1.00000
16 -7.5647 1.00000
17 -7.2129 1.00000
18 -7.1559 1.00000
19 -7.1404 1.00000
20 -7.0374 1.00000
21 -6.9244 1.00000
22 -6.9127 1.00000
23 -6.9074 1.00000
24 -6.8197 1.00000
25 -6.7696 1.00000
26 -6.7666 1.00000
27 -6.7645 1.00000
28 -6.7604 1.00000
29 -6.7564 1.00000
30 -6.7493 1.00000
31 -6.7461 1.00000
32 -6.7446 1.00000
33 -6.6884 1.00000
34 -6.3049 1.00000
35 -6.3042 1.00000
36 -6.3009 1.00000
37 -6.0185 1.00000
38 -6.0137 1.00000
39 -6.0072 1.00000
40 -6.0055 1.00000
41 -6.0027 1.00000
42 -5.9999 1.00000
43 -5.9979 1.00000
44 -5.9958 1.00000
45 -5.9941 1.00000
46 -5.9918 1.00000
47 -5.9909 1.00000
48 -5.9876 1.00000
49 -5.9863 1.00000
50 -5.9858 1.00000
51 -5.9846 1.00000
52 -5.9064 1.00000
53 -5.9022 1.00000
54 -5.8971 1.00000
55 -5.8466 1.00000
56 -5.8396 1.00000
57 -5.8350 1.00000
58 -5.8335 1.00000
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spin component 2
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335 -0.1669 1.01546
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340 -0.0553 0.15272
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k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
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335 -0.2426 1.00002
336 -0.2408 1.00002
337 -0.2325 1.00006
338 -0.2294 1.00008
339 -0.2156 1.00036
340 -0.2071 1.00082
341 -0.1969 1.00200
342 -0.1870 1.00436
343 -0.1216 1.00524
344 0.0329 -0.00365
345 0.0367 -0.00270
346 0.0406 -0.00197
347 0.0435 -0.00154
348 0.0483 -0.00101
349 0.0647 -0.00020
350 0.0869 -0.00002
351 0.0922 -0.00001
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376 1.7221 0.00000
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378 2.5991 0.00000
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380 2.7272 0.00000
381 2.8011 0.00000
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383 2.9286 0.00000
384 3.2214 0.00000
385 3.2247 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.639 -0.000 0.000 -0.012 0.000 -6.738 -0.000 0.000
-0.000 -6.522 -0.000 -0.000 -0.011 -0.000 -6.623 -0.000
0.000 -0.000 -6.514 0.000 0.000 0.000 -0.000 -6.616
-0.012 -0.000 0.000 -6.523 0.000 -0.011 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.639 0.000 -0.011 0.000
-6.738 -0.000 0.000 -0.011 0.000 -6.820 -0.000 0.000
-0.000 -6.623 -0.000 -0.000 -0.011 -0.000 -6.709 -0.000
0.000 -0.000 -6.616 0.000 0.000 0.000 -0.000 -6.701
-0.011 -0.000 0.000 -6.625 0.000 -0.011 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.738 0.000 -0.011 0.000
0.000 0.000 -0.036 0.000 0.000 0.000 0.000 -0.036
0.000 0.000 -0.053 0.000 0.000 0.000 0.000 -0.053
-0.000 -0.002 0.000 0.000 0.001 -0.000 -0.001 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006
0.000 0.000 0.000 -0.002 -0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.639 -0.000 0.000 -0.012 0.000 -6.738 -0.000 0.000
-0.000 -6.522 -0.000 -0.000 -0.011 -0.000 -6.623 -0.000
0.000 -0.000 -6.514 0.000 0.000 0.000 -0.000 -6.616
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72365
E6 (eV) : -19.9471
E8 (eV) : -17.7765
% 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 388726.85343387897.78752************ -382.55869 -10.38946 127.20972
Hartree398979.23220398318.83010************ -235.47141 -4.76123 132.67616
E(xc) -2990.20503 -2990.82173 -3010.03888 -0.52435 0.02613 -0.05098
Local ************************805664.28964 595.86222 22.01569 -254.42688
n-local 308.08139 308.50614 243.83180 -0.51547 -0.70646 -1.00541
augment 3335.50329 3336.32098 3451.69097 0.78243 -0.84064 -0.64460
Kinetic 9844.07737 9851.29728 10185.17328 21.83797 -6.26486 -4.46740
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68730 -39.62150 -26.68587 0.02294 0.00841 -0.02697
-------------------------------------------------------------------------------------
Total -67.79602 -68.28168 2.93368 -0.56436 -0.91243 -0.73636
in kB -35.12220 -35.37380 1.51981 -0.29237 -0.47269 -0.38148
external pressure = -22.99 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
-----------------------------------------------------------------------------------------------
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-.610E+02 0.714E+02 -.295E+03 0.650E+02 -.758E+02 0.295E+03 -.489E+01 0.526E+01 -.614E+00 -.217E-04 0.460E-04 -.391E-03
-.550E+02 -.720E+02 -.294E+03 0.572E+02 0.755E+02 0.294E+03 -.362E+01 -.490E+01 0.524E+00 -.172E-04 -.596E-04 -.364E-03
-.381E+02 0.240E+02 -.312E+03 0.456E+02 -.264E+02 0.313E+03 -.760E+01 0.244E+01 -.130E+01 -.281E-04 0.989E-05 -.414E-03
0.206E+02 -.935E+02 -.318E+03 -.209E+02 0.101E+03 0.319E+03 0.187E+00 -.795E+01 -.951E+00 0.842E-05 -.768E-04 -.431E-03
-.177E+01 0.984E+01 -.175E+04 -.348E+02 -.853E+01 0.175E+04 0.387E+02 -.120E+01 -.200E+01 0.531E-05 -.901E-04 -.238E-02
0.178E+03 0.154E+02 -.185E+04 -.213E+03 -.416E+02 0.184E+04 0.347E+02 0.262E+02 0.648E+01 0.830E-04 -.808E-04 -.271E-02
-.315E+03 0.496E+02 -.155E+04 0.362E+03 -.507E+02 0.154E+04 -.474E+02 0.114E+01 0.118E+02 -.200E-03 0.272E-04 -.260E-02
0.156E+03 -.226E+03 -.158E+04 -.184E+03 0.266E+03 0.158E+04 0.287E+02 -.401E+02 0.154E+01 0.131E-03 -.202E-03 -.264E-02
0.711E+02 0.223E+03 -.163E+04 -.750E+02 -.230E+03 0.164E+04 0.379E+01 0.726E+01 -.283E+01 0.422E-04 0.972E-04 -.266E-02
-----------------------------------------------------------------------------------------------
-.432E+02 0.110E+02 -.135E+02 0.284E-13 0.568E-13 -.182E-10 0.432E+02 -.110E+02 0.129E+02 0.233E-04 -.343E-03 0.666E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01508 6.37194 0.01969 -0.001044 -0.001215 -0.002367
9.63010 8.77057 0.01442 -0.001314 0.005345 -0.010383
8.24566 6.37208 0.02234 0.002973 0.003506 -0.006174
6.85874 8.77175 0.01760 -0.002123 0.002753 -0.002314
12.40298 3.96897 0.02204 -0.002706 0.000717 -0.006436
11.01732 1.56968 0.02253 0.003067 -0.002462 0.011305
9.63103 3.97068 0.01899 0.002883 -0.000121 0.004227
2.70154 1.57227 0.02039 0.008605 0.000704 0.001138
15.17402 8.77194 0.02209 -0.003294 0.001512 -0.010672
13.78630 6.37131 0.02025 -0.005475 0.000280 -0.013934
12.40144 8.77070 0.01877 -0.000474 -0.001227 -0.006870
5.47346 6.37165 0.02211 -0.003523 0.005897 -0.020402
8.24515 1.56869 0.02119 0.001075 -0.005716 0.004419
6.85934 3.97002 0.02135 0.001905 -0.003838 -0.022122
5.47192 1.56921 0.02265 -0.004793 -0.002644 0.005417
4.08622 3.96960 0.02135 -0.002702 -0.004737 0.001537
12.40126 7.16752 2.31457 -0.003267 -0.000353 -0.004004
11.01697 4.76779 2.31409 -0.002104 0.003997 0.001865
9.63102 7.16914 2.31877 0.008617 0.002225 -0.010537
13.79097 4.76658 2.31907 -0.002414 0.000933 -0.009901
11.01593 9.56894 2.31473 0.003954 -0.003378 -0.000130
4.09175 2.37241 2.32656 0.018274 0.000033 0.027967
8.24700 9.57152 2.30938 0.010414 0.000237 0.002530
12.41168 2.37192 2.32466 0.003803 -0.009733 -0.012187
8.24421 4.76796 2.31634 0.016328 -0.012343 -0.023908
6.86043 7.16765 2.31608 0.002457 0.006232 -0.040022
5.47330 4.76720 2.31521 0.006693 -0.004763 -0.025196
15.17331 7.16539 2.31318 -0.005403 0.003763 -0.023356
9.63154 2.36887 2.31705 0.001772 -0.005177 -0.009603
13.78702 9.57023 2.31762 -0.003638 0.000889 -0.000967
6.85593 2.36998 2.31770 0.009964 -0.003698 0.000717
16.56144 9.56830 2.31777 -0.001682 0.016396 -0.012658
5.47720 3.16664 4.58522 0.019942 0.016191 -0.001318
4.08697 5.56573 4.56633 0.001278 -0.000831 -0.058996
2.71195 3.16605 4.59621 -0.000039 0.000905 -0.033600
12.39667 5.56048 4.56924 0.003894 0.002987 -0.021677
6.86133 0.76570 4.57845 -0.017339 -0.004304 -0.016547
11.01718 7.96470 4.57271 0.004069 0.003438 -0.019543
4.08701 0.76036 4.57376 -0.000267 0.005787 -0.008268
13.78935 7.97069 4.56659 0.004511 0.004089 -0.025575
9.62941 5.55971 4.57953 0.031331 -0.000809 -0.068839
8.25017 3.15676 4.56967 0.014641 -0.008653 -0.052862
6.86842 5.56587 4.56443 -0.007535 0.028369 -0.097346
11.01970 3.16017 4.57217 0.027869 -0.018846 -0.044281
8.24364 7.96663 4.57103 0.000335 0.052891 -0.073387
1.31632 0.76567 4.57290 0.020085 0.008371 0.000568
5.47323 7.97279 4.56558 -0.002949 0.037376 -0.063935
9.63136 0.76659 4.57788 0.018261 -0.000972 -0.024112
6.86160 3.94927 6.82291 -0.007331 0.058908 -0.003665
5.46966 1.54255 6.87282 -0.022387 -0.020698 0.041169
4.07087 3.97327 6.87861 -0.048232 0.022724 0.047873
8.25044 1.54975 6.88882 -0.002408 -0.003549 -0.036197
5.48563 6.38990 6.81682 -0.022666 0.058703 -0.055802
15.17112 8.76522 6.87468 0.013008 0.005185 0.019795
13.76958 6.37401 6.84073 -0.001178 0.021854 0.017097
12.40009 8.76114 6.87042 -0.003182 -0.004247 0.035482
2.69927 1.54867 6.87362 0.001757 0.021236 0.044801
12.39241 3.95788 6.87387 0.018029 0.013765 0.029949
11.01654 1.55579 6.87256 0.021695 0.000703 0.039621
9.65007 3.95439 6.87065 0.052157 0.008735 -0.077009
9.63031 8.75469 6.87094 0.024523 0.056433 0.035770
8.26719 6.37727 6.87312 0.044095 0.069056 -0.075676
6.86579 8.76323 6.87139 -0.009998 0.040333 0.023287
11.01147 6.35666 6.87360 0.049866 0.029058 0.033093
8.05226 3.71534 9.24019 -0.891002 0.773588 -0.407294
7.99058 5.28436 9.05453 -1.376899 -1.325862 -0.080400
5.53174 4.66085 9.41001 -0.007295 0.068934 -0.064907
4.60671 5.90882 9.36431 -0.120226 -0.255739 -0.103847
7.35406 4.44881 9.15128 2.152385 0.103885 -0.286686
4.60164 4.93207 9.24969 -0.175522 0.007716 0.380222
8.80498 4.03900 11.28307 -0.178974 0.123010 0.509511
6.59580 5.23702 11.60702 0.417998 -0.199357 0.472155
7.39523 4.02140 11.65978 -0.103129 0.205620 0.284401
-----------------------------------------------------------------------------------
total drift: 0.000511 0.000017 0.004313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7237084322 eV
energy without entropy= -454.7245929579 energy(sigma->0) = -454.72400327
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.203 7.791
14 0.376 0.214 7.203 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.197 7.836
19 0.365 0.273 7.197 7.835
20 0.365 0.273 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.198 7.836
23 0.365 0.273 7.198 7.835
24 0.365 0.273 7.196 7.834
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.198 7.837
27 0.365 0.274 7.199 7.838
28 0.365 0.274 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.195 7.834
33 0.367 0.277 7.190 7.834
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.192 7.832
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.198 7.838
41 0.366 0.273 7.198 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 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.196 7.839
48 0.366 0.273 7.199 7.838
49 0.362 0.231 7.203 7.796
50 0.374 0.213 7.209 7.796
51 0.357 0.213 7.205 7.776
52 0.375 0.214 7.208 7.798
53 0.374 0.218 7.221 7.813
54 0.376 0.216 7.203 7.794
55 0.377 0.216 7.209 7.802
56 0.377 0.217 7.201 7.794
57 0.375 0.214 7.204 7.793
58 0.375 0.215 7.204 7.794
59 0.376 0.216 7.201 7.794
60 0.377 0.217 7.213 7.808
61 0.377 0.218 7.199 7.794
62 0.380 0.219 7.218 7.817
63 0.376 0.217 7.201 7.794
64 0.377 0.218 7.201 7.795
65 1.115 0.587 0.326 2.028
66 1.062 0.536 0.290 1.889
67 1.168 0.670 0.353 2.191
68 1.166 0.619 0.345 2.130
69 0.150 0.632 0.000 0.782
70 0.148 0.638 0.000 0.786
71 0.155 0.623 0.000 0.778
72 0.155 0.622 0.000 0.777
73 0.522 0.693 0.109 1.325
--------------------------------------------------
tot 29.33 21.27 462.28 512.88
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): 7985.920
User time (sec): 6335.895
System time (sec): 1650.025
Elapsed time (sec): 7991.119
Maximum memory used (kb): 212712.
Average memory used (kb): N/A
Minor page faults: 245637
Major page faults: 0
Voluntary context switches: 3859