./iterations/neb0_image02_iter9_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 2024.09.17 15:23:14
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 0.663 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.413 0.914 0.001- 3 2.77 4 2.77 1 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.413 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.78 26 2.78
19 2.78
4 0.163 0.914 0.001- 8 2.77 2 2.77 6 2.77 3 2.77 9 2.77 12 2.77 23 2.78 32 2.78
26 2.78
5 0.913 0.414 0.001- 6 2.77 7 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.79
6 0.913 0.164 0.001- 9 2.77 13 2.77 5 2.77 8 2.77 4 2.77 7 2.77 29 2.78 32 2.78
24 2.79
7 0.663 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 13 2.77 1 2.77 18 2.78 29 2.78
25 2.78
8 0.163 0.164 0.001- 4 2.77 5 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.78 24 2.78
22 2.79
9 0.913 0.914 0.001- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.78 30 2.78
28 2.79
10 0.913 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.79
11 0.663 0.914 0.001- 15 2.77 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.78 30 2.78
17 2.78
12 0.163 0.664 0.001- 16 2.77 3 2.77 10 2.77 9 2.77 4 2.77 14 2.77 28 2.78 26 2.78
27 2.79
13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.78 30 2.78
31 2.79
14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.79
15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.163 0.414 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.77 22 2.78 20 2.78
27 2.78
17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.78 1 2.78 11 2.78
18 0.746 0.497 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.496 0.747 0.079- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 25 2.77 18 2.77
26 2.77 3 2.78 1 2.78 2 2.78
20 0.996 0.497 0.079- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 34 2.77 17 2.77 18 2.77
35 2.78 16 2.78 10 2.79 5 2.79
21 0.496 0.997 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.246 0.247 0.079- 39 2.77 33 2.77 31 2.77 24 2.77 20 2.77 27 2.77 35 2.77 21 2.77
23 2.77 16 2.78 15 2.78 8 2.79
23 0.246 0.997 0.079- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77
22 2.77 2 2.78 8 2.78 4 2.78
24 0.996 0.247 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.78
35 2.78 5 2.78 8 2.78 6 2.79
25 0.496 0.497 0.079- 41 2.76 42 2.76 43 2.77 26 2.77 19 2.77 31 2.77 27 2.77 18 2.77
29 2.77 14 2.78 3 2.78 7 2.78
26 0.246 0.747 0.079- 45 2.76 47 2.76 25 2.77 32 2.77 28 2.77 43 2.77 27 2.77 19 2.77
23 2.77 12 2.78 3 2.78 4 2.78
27 0.246 0.497 0.079- 43 2.77 34 2.77 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77
33 2.77 16 2.78 12 2.79 14 2.79
28 0.996 0.747 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
34 2.78 12 2.78 10 2.78 9 2.79
29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.77
24 2.77 6 2.78 13 2.78 7 2.78
30 0.746 0.997 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 17 2.77 21 2.77 31 2.77
28 2.77 9 2.78 11 2.78 13 2.78
31 0.496 0.247 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 33 2.77 25 2.77 21 2.77 30 2.77
29 2.77 15 2.78 14 2.78 13 2.79
32 0.996 0.997 0.079- 46 2.76 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 29 2.77 28 2.77
24 2.78 9 2.78 4 2.78 6 2.78
33 0.329 0.330 0.157- 35 2.76 34 2.77 22 2.77 31 2.77 43 2.77 27 2.77 39 2.77 37 2.78
42 2.78 49 2.79 50 2.80 51 2.81
34 0.080 0.580 0.157- 35 2.76 33 2.77 27 2.77 43 2.77 47 2.77 20 2.77 40 2.77 36 2.78
28 2.78 55 2.79 53 2.80 51 2.82
35 0.080 0.330 0.158- 33 2.76 34 2.76 22 2.77 36 2.77 39 2.77 20 2.78 24 2.78 44 2.78
46 2.78 58 2.80 51 2.80 57 2.80
36 0.829 0.580 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 44 2.77 38 2.77 35 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.580 0.080 0.157- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.580 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.330 0.080 0.157- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.76 47 2.77 37 2.77 48 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.80 56 2.80
41 0.580 0.580 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 36 2.77 43 2.77 44 2.77 38 2.77
45 2.77 64 2.80 62 2.80 60 2.81
42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.76 48 2.77 41 2.77 37 2.77 44 2.77 43 2.78
33 2.78 49 2.78 60 2.82 52 2.82
43 0.329 0.580 0.157- 27 2.77 25 2.77 34 2.77 45 2.77 47 2.77 41 2.77 26 2.77 33 2.77
42 2.78 53 2.79 49 2.80 62 2.81
44 0.830 0.330 0.157- 24 2.76 29 2.76 18 2.77 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.329 0.830 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 43 2.77 47 2.77 46 2.77 38 2.77
41 2.77 63 2.80 61 2.80 62 2.82
46 0.079 0.080 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77
35 2.78 57 2.80 59 2.80 63 2.81
47 0.079 0.830 0.157- 28 2.76 26 2.76 32 2.77 40 2.77 34 2.77 43 2.77 45 2.77 48 2.77
46 2.77 53 2.79 54 2.80 63 2.80
48 0.830 0.080 0.157- 32 2.76 30 2.76 29 2.77 42 2.77 44 2.77 46 2.77 37 2.77 40 2.77
47 2.77 59 2.80 54 2.80 52 2.81
49 0.416 0.411 0.236- 52 2.76 60 2.76 65 2.77 62 2.78 42 2.78 50 2.79 33 2.79 43 2.80
51 2.80 53 2.81
50 0.414 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 49 2.79 51 2.79 37 2.79 39 2.79
33 2.80
51 0.163 0.412 0.237- 58 2.78 57 2.78 50 2.79 55 2.79 35 2.80 49 2.80 53 2.80 33 2.81
34 2.82
52 0.664 0.162 0.237- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.81 37 2.81
42 2.82
53 0.163 0.665 0.236- 68 2.75 63 2.75 54 2.77 62 2.78 47 2.79 43 2.79 34 2.80 55 2.80
51 2.80 49 2.81
54 0.913 0.913 0.236- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.80
40 2.80
55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.77 58 2.78 36 2.79 51 2.79 34 2.79 40 2.79
53 2.80
56 0.663 0.912 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 64 2.77 52 2.77 38 2.80 40 2.80
37 2.81
57 0.163 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.78 50 2.78 58 2.79 46 2.80 39 2.80
35 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.78 55 2.78 57 2.79 44 2.79 35 2.80
36 2.81
59 0.913 0.162 0.236- 58 2.77 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 41 2.81
42 2.82
61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.663 0.237- 66 2.51 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.78 41 2.80
43 2.81 45 2.82
63 0.164 0.913 0.236- 57 2.75 53 2.75 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.663 0.662 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.538 0.353 0.322- 69 1.42 66 1.95 49 2.77
66 0.428 0.554 0.313- 69 1.03 65 1.95 62 2.51
67 0.254 0.480 0.324- 70 0.97 68 1.49
68 0.110 0.601 0.323- 70 0.95 67 1.49 53 2.75
69 0.421 0.483 0.335- 66 1.03 65 1.42
70 0.160 0.505 0.315- 68 0.95 67 0.97
71 0.598 0.410 0.385-
72 0.296 0.551 0.397-
73 0.447 0.447 0.394-
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)
0.662520190 0.663920880 0.001019140
0.412539800 0.913876730 0.000995580
0.412557640 0.663902100 0.001032060
0.162545540 0.913932920 0.000982850
0.912540870 0.413859150 0.001023630
0.912534050 0.163892910 0.000995250
0.662556590 0.413887960 0.000992490
0.162517630 0.163887130 0.001014160
0.912519600 0.913940060 0.001021110
0.912509950 0.663924080 0.001018300
0.662530130 0.913892270 0.001006800
0.162536900 0.663907630 0.001026910
0.662585410 0.163860430 0.001003110
0.412576330 0.413884490 0.001029460
0.412567810 0.163876420 0.001025810
0.162547130 0.413885010 0.001008530
0.745909070 0.747137480 0.079382490
0.745919260 0.497199530 0.079366920
0.495900870 0.747197400 0.079422450
0.996069950 0.497182180 0.079465870
0.495854410 0.997166550 0.079379140
0.245847670 0.247350590 0.079447590
0.245942950 0.997205060 0.079348590
0.996043040 0.247351370 0.079463700
0.495797520 0.497256260 0.079396850
0.245893330 0.747155560 0.079409680
0.245793750 0.497188260 0.079483300
0.996022200 0.746976940 0.079419700
0.745922010 0.247180770 0.079373790
0.745899740 0.997194800 0.079390060
0.495679930 0.247288660 0.079421400
0.995967170 0.997084270 0.079392230
0.329118130 0.330181410 0.157343090
0.079856440 0.579751240 0.157402590
0.080145910 0.330334480 0.157514160
0.829490620 0.579749360 0.156890630
0.579775100 0.080093290 0.156863990
0.579642800 0.829835350 0.156920420
0.329602260 0.079708770 0.156886280
0.829586110 0.830049410 0.156796180
0.579656520 0.579574670 0.156993960
0.579858660 0.329770660 0.156774210
0.329494520 0.580027740 0.157201620
0.829736120 0.329688660 0.156867600
0.329444400 0.829932740 0.156908260
0.079266670 0.080038440 0.156785270
0.079446420 0.829849120 0.156985630
0.829507670 0.080098310 0.156994470
0.415850670 0.411360320 0.235793760
0.414482960 0.160660060 0.235949700
0.162886770 0.411848600 0.237109910
0.663692650 0.162210950 0.236640340
0.162906900 0.664613940 0.236009480
0.912533770 0.913225640 0.236086100
0.911034920 0.663702050 0.235726520
0.663166860 0.912407760 0.236146180
0.163496030 0.160986430 0.236005670
0.912090050 0.412410240 0.236082240
0.913386160 0.162354130 0.236233460
0.663942350 0.412286250 0.236540460
0.413607110 0.911949090 0.236187330
0.414229920 0.662762370 0.236549160
0.163552710 0.912767090 0.236106080
0.663073550 0.662483360 0.236271290
0.538250590 0.352726580 0.322092640
0.428400800 0.553733540 0.313391040
0.254143950 0.479665700 0.324239240
0.110149290 0.601129830 0.322665040
0.421389710 0.482736180 0.334598570
0.160343280 0.504990550 0.314598540
0.598410450 0.409713430 0.384501750
0.295816120 0.550910790 0.397083530
0.446549770 0.446555030 0.394286040
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)
0.66252019 0.66392088 0.00101914
0.41253980 0.91387673 0.00099558
0.41255764 0.66390210 0.00103206
0.16254554 0.91393292 0.00098285
0.91254087 0.41385915 0.00102363
0.91253405 0.16389291 0.00099525
0.66255659 0.41388796 0.00099249
0.16251763 0.16388713 0.00101416
0.91251960 0.91394006 0.00102111
0.91250995 0.66392408 0.00101830
0.66253013 0.91389227 0.00100680
0.16253690 0.66390763 0.00102691
0.66258541 0.16386043 0.00100311
0.41257633 0.41388449 0.00102946
0.41256781 0.16387642 0.00102581
0.16254713 0.41388501 0.00100853
0.74590907 0.74713748 0.07938249
0.74591926 0.49719953 0.07936692
0.49590087 0.74719740 0.07942245
0.99606995 0.49718218 0.07946587
0.49585441 0.99716655 0.07937914
0.24584767 0.24735059 0.07944759
0.24594295 0.99720506 0.07934859
0.99604304 0.24735137 0.07946370
0.49579752 0.49725626 0.07939685
0.24589333 0.74715556 0.07940968
0.24579375 0.49718826 0.07948330
0.99602220 0.74697694 0.07941970
0.74592201 0.24718077 0.07937379
0.74589974 0.99719480 0.07939006
0.49567993 0.24728866 0.07942140
0.99596717 0.99708427 0.07939223
0.32911813 0.33018141 0.15734309
0.07985644 0.57975124 0.15740259
0.08014591 0.33033448 0.15751416
0.82949062 0.57974936 0.15689063
0.57977510 0.08009329 0.15686399
0.57964280 0.82983535 0.15692042
0.32960226 0.07970877 0.15688628
0.82958611 0.83004941 0.15679618
0.57965652 0.57957467 0.15699396
0.57985866 0.32977066 0.15677421
0.32949452 0.58002774 0.15720162
0.82973612 0.32968866 0.15686760
0.32944440 0.82993274 0.15690826
0.07926667 0.08003844 0.15678527
0.07944642 0.82984912 0.15698563
0.82950767 0.08009831 0.15699447
0.41585067 0.41136032 0.23579376
0.41448296 0.16066006 0.23594970
0.16288677 0.41184860 0.23710991
0.66369265 0.16221095 0.23664034
0.16290690 0.66461394 0.23600948
0.91253377 0.91322564 0.23608610
0.91103492 0.66370205 0.23572652
0.66316686 0.91240776 0.23614618
0.16349603 0.16098643 0.23600567
0.91209005 0.41241024 0.23608224
0.91338616 0.16235413 0.23623346
0.66394235 0.41228625 0.23654046
0.41360711 0.91194909 0.23618733
0.41422992 0.66276237 0.23654916
0.16355271 0.91276709 0.23610608
0.66307355 0.66248336 0.23627129
0.53825059 0.35272658 0.32209264
0.42840080 0.55373354 0.31339104
0.25414395 0.47966570 0.32423924
0.11014929 0.60112983 0.32266504
0.42138971 0.48273618 0.33459857
0.16034328 0.50499055 0.31459854
0.59841045 0.40971343 0.38450175
0.29581612 0.55091079 0.39708353
0.44654977 0.44655503 0.39428604
position of ions in cartesian coordinates (Angst):
11.02570641 6.37466060 0.02960847
9.63981661 8.77462083 0.02892400
8.25429269 6.37448029 0.02998383
6.86846692 8.77516034 0.02855416
12.41145596 3.97368376 0.02973892
11.02570514 1.57362377 0.02891441
9.64006513 3.97396038 0.02883423
2.71031660 1.57356827 0.02946379
15.18339336 8.77522890 0.02966571
13.79733543 6.37469133 0.02958407
12.41152036 8.77477004 0.02924997
5.48236858 6.37453338 0.02983421
8.25436970 1.57331191 0.02914276
6.86853994 3.97392706 0.02990830
5.48253839 1.57346544 0.02980225
4.09649426 3.97393206 0.02930023
12.41153753 7.17366783 2.30625276
11.02613213 4.77387946 2.30580042
9.64005396 7.17424315 2.30741370
13.79943145 4.77371288 2.30867515
11.02523020 9.57433109 2.30615544
4.09686383 2.37494573 2.30814407
8.25470049 9.57470084 2.30526788
12.41420865 2.37495322 2.30861211
8.25337207 4.77442416 2.30666995
6.86801361 7.17384143 2.30704270
5.48122850 4.77377126 2.30918154
15.18362666 7.17212640 2.30733380
9.64019628 2.37331520 2.30600001
13.79761419 9.57460233 2.30647269
6.86638563 2.37435111 2.30738319
16.56947388 9.57354107 2.30653573
5.47924349 3.17024888 4.57119619
4.09918196 5.56650273 4.57292481
2.71976210 3.17171859 4.57616619
12.41029019 5.56648468 4.55805114
6.87190123 0.76901865 4.55727718
11.02659160 7.96769445 4.55891661
4.09612859 0.76532667 4.55792476
13.79887453 7.96974976 4.55530714
9.63943630 5.56480738 4.56105312
8.25690152 3.16630505 4.55466885
6.86842697 5.56915755 4.56708614
11.02681318 3.16551772 4.55738206
8.25320702 7.96862955 4.55856333
1.32251063 0.76849201 4.55499017
5.48104105 7.96782666 4.56081111
9.64068891 0.76906685 4.56106794
6.89084960 3.94969115 6.85037733
5.48594174 1.54258344 6.85490777
4.08897108 3.95437939 6.88861466
8.25750175 1.55747437 6.87497252
5.49038613 6.38131504 6.85664452
15.17959011 8.76836937 6.85887051
13.77975111 6.37255950 6.84842385
12.41035042 8.76051647 6.86061598
2.70508414 1.54571709 6.85653383
12.39842580 3.95977200 6.85875837
11.02662225 1.55884911 6.86315168
9.64654992 3.95858150 6.87207077
9.64096399 8.75611253 6.86181149
8.26651505 6.36353713 6.87232352
6.87317059 8.76396659 6.85945098
11.02387264 6.36085820 6.86425073
7.92285202 3.38671715 9.35756790
7.81923037 5.31669283 9.10476544
5.47667091 4.60552776 9.41993181
4.55354687 5.77177004 9.37419750
7.34792885 4.63500908 9.72089533
4.57709935 4.84868523 9.13984623
8.90574204 3.93387848 11.17070304
6.33362961 5.28959009 11.53623409
7.42630753 4.28761445 11.45496026
--------------------------------------------------------------------------------------------------------
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 4657 (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) : 0.4227676E+04 (-0.2538262E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14416.154049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635017
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403815.08170097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98170392
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00399075
eigenvalues EBANDS = 2478.94785537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.67649003 eV
energy without entropy = 4227.68048077 energy(sigma->0) = 4227.67782027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4327984E+04 (-0.3924820E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14416.154049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635017
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403815.08170097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98170392
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00135174
eigenvalues EBANDS = -1849.04183708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30785994 eV
energy without entropy = -100.30921168 energy(sigma->0) = -100.30831052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3233425E+03 (-0.3016995E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14416.154049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635017
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403815.08170097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98170392
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01502375
eigenvalues EBANDS = -2172.39801175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.65036259 eV
energy without entropy = -423.66538634 energy(sigma->0) = -423.65537051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8747603E+01 (-0.8628103E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14416.154049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635017
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403815.08170097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98170392
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01606349
eigenvalues EBANDS = -2181.14665488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.39796599 eV
energy without entropy = -432.41402948 energy(sigma->0) = -432.40332048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.2978075E+00 (-0.2971242E+00)
number of electron 674.0000013 magnetization 69.8853756
augmentation part 188.1457853 magnetization 53.4152604
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14416.154049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99657E+01 rms(broyden)= 0.99653E+01
rms(prec ) = 0.10049E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635017
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403815.08170097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98170392
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01606051
eigenvalues EBANDS = -2181.44445941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.69577349 eV
energy without entropy = -432.71183400 energy(sigma->0) = -432.70112699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9677
total energy-change (2. order) : 0.3010257E+02 (-0.1047949E+02)
number of electron 674.0000014 magnetization 68.0458809
augmentation part 200.7702162 magnetization 52.7991313
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.443248 electrons x Angstroem
Tr[quadrupol] -14400.604513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.060937 eV
added-field ion interaction 20.903312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84130E+01 rms(broyden)= 0.84116E+01
rms(prec ) = 0.95714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
0.7083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.49464643
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -402900.92851042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22406578
PAW double counting = 52026.19493718 -50318.43980213
entropy T*S EENTRO = -0.00456244
eigenvalues EBANDS = -3000.45832563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.59320264 eV
energy without entropy = -402.58864020 energy(sigma->0) = -402.59168183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11664
total energy-change (2. order) :-0.5064136E+03 (-0.4995360E+02)
number of electron 674.0000013 magnetization 66.7796354
augmentation part 180.5665273 magnetization 50.3171649
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -7.847142 electrons x Angstroem
Tr[quadrupol] -14413.510497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.801445 eV
added-field ion interaction -324.369676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16447E+02 rms(broyden)= 0.16447E+02
rms(prec ) = 0.22446E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4535
0.8185 0.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1027.48115002
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403792.03135919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.72608803
PAW double counting = 54568.24389111 -52879.67813483
entropy T*S EENTRO = 0.00280100
eigenvalues EBANDS = -2242.07558384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -909.00679912 eV
energy without entropy = -909.00960012 energy(sigma->0) = -909.00773279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9976
total energy-change (2. order) : 0.4161289E+03 (-0.8951330E+01)
number of electron 674.0000013 magnetization 63.2062212
augmentation part 193.2952765 magnetization 51.2308856
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.943097 electrons x Angstroem
Tr[quadrupol] -14423.843993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026020 eV
added-field ion interaction -30.542372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97076E+01 rms(broyden)= 0.97074E+01
rms(prec ) = 0.10897E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5409
1.2165 0.2479 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.08387912
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403781.29526061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.53481150
PAW double counting = 56177.78853731 -54509.43198854
entropy T*S EENTRO = 0.00330945
eigenvalues EBANDS = -2110.88554242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.87790563 eV
energy without entropy = -492.88121508 energy(sigma->0) = -492.87900878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10287
total energy-change (2. order) :-0.3850315E+02 (-0.7199734E+01)
number of electron 674.0000014 magnetization 59.6636189
augmentation part 196.4569062 magnetization 46.1101441
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -3.532844 electrons x Angstroem
Tr[quadrupol] -14405.150694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.365129 eV
added-field ion interaction -124.952452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10113E+02 rms(broyden)= 0.10113E+02
rms(prec ) = 0.14086E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
1.9480 0.5560 0.2974 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1228.33468976
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403180.26895473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76134764
PAW double counting = 60074.01405650 -58443.02280855
entropy T*S EENTRO = 0.00365092
eigenvalues EBANDS = -2625.52738251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -531.38105238 eV
energy without entropy = -531.38470331 energy(sigma->0) = -531.38226936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10495
total energy-change (2. order) : 0.1256458E+03 (-0.4713298E+01)
number of electron 674.0000014 magnetization 58.2740417
augmentation part 196.9416242 magnetization 42.1038687
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -4.353813 electrons x Angstroem
Tr[quadrupol] -14449.408419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.554546 eV
added-field ion interaction -179.969335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53937E+01 rms(broyden)= 0.53936E+01
rms(prec ) = 0.74305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6827
1.8406 0.6079 0.6079 0.2476 0.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1173.12839014
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -404147.81158532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.24199189
PAW double counting = 63027.71515103 -61407.59373705
entropy T*S EENTRO = -0.00478269
eigenvalues EBANDS = -1472.73503085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.73525428 eV
energy without entropy = -405.73047159 energy(sigma->0) = -405.73366005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) : 0.3177925E+02 (-0.2911931E+01)
number of electron 674.0000013 magnetization 57.1976499
augmentation part 199.4272826 magnetization 38.7520838
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -3.554840 electrons x Angstroem
Tr[quadrupol] -14450.068426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.369690 eV
added-field ion interaction -104.517920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33686E+01 rms(broyden)= 0.33682E+01
rms(prec ) = 0.39120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
1.7961 0.7582 0.7582 0.1093 0.3409 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.76466099
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -404008.77363319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.19936787
PAW double counting = 62900.37280093 -61276.06763372
entropy T*S EENTRO = -0.01334303
eigenvalues EBANDS = -1660.76256829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.95599987 eV
energy without entropy = -373.94265684 energy(sigma->0) = -373.95155220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) : 0.2714823E+01 (-0.1303180E+01)
number of electron 674.0000014 magnetization 56.2606777
augmentation part 201.3851626 magnetization 39.6199877
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.312425 electrons x Angstroem
Tr[quadrupol] -14439.718617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.050390 eV
added-field ion interaction -54.250436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33236E+01 rms(broyden)= 0.33231E+01
rms(prec ) = 0.41503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6299
2.0288 0.6576 0.6576 0.1092 0.4171 0.2697 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.35144464
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403717.33512604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.23239123
PAW double counting = 62653.52572302 -61031.35256202
entropy T*S EENTRO = 0.00155516
eigenvalues EBANDS = -1993.98895149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.24117692 eV
energy without entropy = -371.24273209 energy(sigma->0) = -371.24169531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10294
total energy-change (2. order) : 0.2877623E+01 (-0.4818752E+00)
number of electron 674.0000014 magnetization 55.2316264
augmentation part 201.3502372 magnetization 39.4063086
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.779732 electrons x Angstroem
Tr[quadrupol] -14434.585380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017786 eV
added-field ion interaction -39.210291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22751E+01 rms(broyden)= 0.22750E+01
rms(prec ) = 0.27501E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6213
2.0314 0.6082 0.6082 0.5418 0.5418 0.1092 0.2757 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.42419375
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403626.22172912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71999726
PAW double counting = 63034.32682709 -61416.54949254
entropy T*S EENTRO = -0.00663212
eigenvalues EBANDS = -2090.38106653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.36355364 eV
energy without entropy = -368.35692153 energy(sigma->0) = -368.36134294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) : 0.1207417E+01 (-0.2631964E+00)
number of electron 674.0000014 magnetization 54.7523526
augmentation part 201.1506233 magnetization 38.5623347
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.426824 electrons x Angstroem
Tr[quadrupol] -14429.749010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005330 eV
added-field ion interaction -18.916677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16767E+01 rms(broyden)= 0.16766E+01
rms(prec ) = 0.18998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5897
2.0342 0.6312 0.6312 0.5277 0.5277 0.1092 0.3456 0.2501 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.73026430
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403540.14745678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79029847
PAW double counting = 62834.60346728 -61216.00430823
entropy T*S EENTRO = -0.00366316
eigenvalues EBANDS = -2195.44908722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.15613677 eV
energy without entropy = -367.15247361 energy(sigma->0) = -367.15491571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) :-0.1273488E+01 (-0.7822541E-01)
number of electron 674.0000014 magnetization 53.1936462
augmentation part 201.0083127 magnetization 36.8644066
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.367113 electrons x Angstroem
Tr[quadrupol] -14428.281458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003943 eV
added-field ion interaction -16.270299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14453E+01 rms(broyden)= 0.14453E+01
rms(prec ) = 0.15939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5973
2.0358 0.7393 0.7393 0.5591 0.5591 0.4391 0.1092 0.3006 0.2652 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.37802892
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403524.06895907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.32747607
PAW double counting = 62743.88843924 -61125.08192943
entropy T*S EENTRO = -0.00509910
eigenvalues EBANDS = -2214.19193017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.42962496 eV
energy without entropy = -368.42452586 energy(sigma->0) = -368.42792526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10933
total energy-change (2. order) :-0.5124895E+01 (-0.1407153E+00)
number of electron 674.0000014 magnetization 50.4047412
augmentation part 200.7037723 magnetization 34.3398844
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.175934 electrons x Angstroem
Tr[quadrupol] -14424.071730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000906 eV
added-field ion interaction -6.747486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11291E+01 rms(broyden)= 0.11290E+01
rms(prec ) = 0.11705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6781
1.9273 1.1751 1.1751 0.6144 0.6144 0.6193 0.5002 0.1092 0.2580 0.2580
0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.90387956
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403475.86605308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04814594
PAW double counting = 62557.56975660 -60939.07680129
entropy T*S EENTRO = -0.00103222
eigenvalues EBANDS = -2272.45676428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.55452020 eV
energy without entropy = -373.55348798 energy(sigma->0) = -373.55417613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12112
total energy-change (2. order) :-0.8428429E+01 (-0.2779523E+00)
number of electron 674.0000014 magnetization 48.1585398
augmentation part 200.3355795 magnetization 32.4870670
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.113581 electrons x Angstroem
Tr[quadrupol] -14417.637345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction 6.728300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11390E+01 rms(broyden)= 0.11390E+01
rms(prec ) = 0.12978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6864
1.8798 1.3174 1.3174 0.7834 0.6432 0.6432 0.4085 0.4085 0.1092 0.2616
0.2616 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.38019324
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403381.81009185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.23127002
PAW double counting = 62143.59837296 -60523.92001304
entropy T*S EENTRO = -0.00062768
eigenvalues EBANDS = -2383.78640161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.98294938 eV
energy without entropy = -381.98232170 energy(sigma->0) = -381.98274015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11495
total energy-change (2. order) :-0.3546507E+01 (-0.1640221E+00)
number of electron 674.0000014 magnetization 46.1108135
augmentation part 200.2061540 magnetization 31.1179637
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.404432 electrons x Angstroem
Tr[quadrupol] -14413.577248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004785 eV
added-field ion interaction 26.370970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11182E+01 rms(broyden)= 0.11182E+01
rms(prec ) = 0.13552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6947
1.9140 1.3134 1.3134 0.9454 0.7076 0.7076 0.5284 0.5284 0.1092 0.2608
0.2608 0.2441 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.01845545
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403307.31863182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.31659744
PAW double counting = 61958.79991357 -60338.78979477
entropy T*S EENTRO = -0.01044753
eigenvalues EBANDS = -2479.86989689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52945598 eV
energy without entropy = -385.51900845 energy(sigma->0) = -385.52597347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10767
total energy-change (2. order) :-0.2612986E+01 (-0.9181244E-01)
number of electron 674.0000014 magnetization 45.1829867
augmentation part 200.3502948 magnetization 30.8887919
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.701099 electrons x Angstroem
Tr[quadrupol] -14411.311782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014380 eV
added-field ion interaction 47.806886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10447E+01 rms(broyden)= 0.10444E+01
rms(prec ) = 0.12092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6767
1.9137 1.3288 1.3288 1.0175 0.7292 0.7292 0.5533 0.5533 0.1092 0.2686
0.2686 0.2391 0.2391 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.44477696
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403253.19128214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.68416470
PAW double counting = 61880.97628639 -60260.81099586
entropy T*S EENTRO = -0.01932176
eigenvalues EBANDS = -2556.55041901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.14244215 eV
energy without entropy = -388.12312039 energy(sigma->0) = -388.13600156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) :-0.1046578E+01 (-0.2443961E-01)
number of electron 674.0000014 magnetization 42.6320772
augmentation part 200.2185516 magnetization 28.8204414
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.720893 electrons x Angstroem
Tr[quadrupol] -14411.560567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015203 eV
added-field ion interaction 51.307512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85927E+00 rms(broyden)= 0.85923E+00
rms(prec ) = 0.98998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6968
1.8027 1.8027 1.1011 1.1011 0.8142 0.8142 0.6167 0.6167 0.1092 0.3624
0.3624 0.2618 0.2618 0.2284 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.94457951
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403254.73097030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.71841922
PAW double counting = 61862.48763796 -60242.19449979
entropy T*S EENTRO = -0.01411848
eigenvalues EBANDS = -2558.72441647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.18901980 eV
energy without entropy = -389.17490132 energy(sigma->0) = -389.18431364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11564
total energy-change (2. order) :-0.3353564E+01 (-0.6801378E-01)
number of electron 674.0000014 magnetization 40.9789747
augmentation part 200.4760776 magnetization 27.7020810
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.929238 electrons x Angstroem
Tr[quadrupol] -14409.402252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025261 eV
added-field ion interaction 63.363369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11406E+01 rms(broyden)= 0.11402E+01
rms(prec ) = 0.12805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7023
1.9983 1.9983 1.1435 1.1435 0.8029 0.8029 0.6308 0.6308 0.4336 0.4336
0.1092 0.2605 0.2605 0.2358 0.1977 0.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.99037905
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403213.45794316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.41608990
PAW double counting = 61774.73225968 -60154.42374802
entropy T*S EENTRO = -0.01060641
eigenvalues EBANDS = -2613.11336305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.54258343 eV
energy without entropy = -392.53197701 energy(sigma->0) = -392.53904796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11009
total energy-change (2. order) :-0.1005626E+01 (-0.3402381E-01)
number of electron 674.0000014 magnetization 38.4346672
augmentation part 200.1955634 magnetization 26.1049957
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.911957 electrons x Angstroem
Tr[quadrupol] -14409.373851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024330 eV
added-field ion interaction 59.464061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83917E+00 rms(broyden)= 0.83872E+00
rms(prec ) = 0.97434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
2.2874 2.2874 1.2258 1.2258 0.7594 0.7594 0.6571 0.6571 0.5126 0.5126
0.1092 0.2998 0.2559 0.2559 0.2364 0.1972 0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.09200136
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403220.34379022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.53905776
PAW double counting = 61712.92469800 -60092.17144659
entropy T*S EENTRO = -0.00372151
eigenvalues EBANDS = -2602.90935730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.54820991 eV
energy without entropy = -393.54448840 energy(sigma->0) = -393.54696941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11924
total energy-change (2. order) :-0.2758353E+01 (-0.5609213E-01)
number of electron 674.0000014 magnetization 34.2069135
augmentation part 200.1763369 magnetization 22.7401649
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.967714 electrons x Angstroem
Tr[quadrupol] -14408.819395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027396 eV
added-field ion interaction 63.099689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71967E+00 rms(broyden)= 0.71965E+00
rms(prec ) = 0.81616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7935
3.3609 2.3471 1.3147 1.3147 0.6905 0.6905 0.7076 0.7076 0.6553 0.6553
0.1092 0.3327 0.2652 0.2652 0.2645 0.2285 0.1975 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.72456372
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403208.92084873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.27328303
PAW double counting = 61611.01065423 -59989.41172310
entropy T*S EENTRO = 0.00275693
eigenvalues EBANDS = -2619.30959735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.30656270 eV
energy without entropy = -396.30931963 energy(sigma->0) = -396.30748168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12815
total energy-change (2. order) :-0.4253455E+01 (-0.1100901E+00)
number of electron 674.0000014 magnetization 31.2084097
augmentation part 200.0238368 magnetization 21.2291887
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.940832 electrons x Angstroem
Tr[quadrupol] -14408.950492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025895 eV
added-field ion interaction 55.732694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65138E+00 rms(broyden)= 0.65131E+00
rms(prec ) = 0.68277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8210
4.2023 2.2319 1.3848 1.3848 0.7067 0.7067 0.7309 0.7309 0.6730 0.6730
0.3871 0.1092 0.3297 0.2577 0.2577 0.2488 0.2076 0.1994 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.35906975
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403220.78744535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.70869840
PAW double counting = 61511.53115617 -59888.83729687
entropy T*S EENTRO = -0.01581534
eigenvalues EBANDS = -2601.84273324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.56001791 eV
energy without entropy = -400.54420257 energy(sigma->0) = -400.55474613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11817
total energy-change (2. order) :-0.2536052E+01 (-0.4555255E-01)
number of electron 674.0000014 magnetization 27.6491605
augmentation part 199.9558173 magnetization 18.7059135
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.941015 electrons x Angstroem
Tr[quadrupol] -14408.862855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025905 eV
added-field ion interaction 50.128342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62814E+00 rms(broyden)= 0.62813E+00
rms(prec ) = 0.64639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8414
4.8104 2.2252 1.4553 1.4553 0.8288 0.8288 0.6700 0.6700 0.6749 0.6749
0.4007 0.4007 0.1092 0.2930 0.2596 0.2596 0.2345 0.1977 0.1900 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.75470771
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403220.61622737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.64188380
PAW double counting = 61473.50731285 -59850.51339567
entropy T*S EENTRO = -0.02293210
eigenvalues EBANDS = -2597.17176795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.09607016 eV
energy without entropy = -403.07313806 energy(sigma->0) = -403.08842613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12064
total energy-change (2. order) :-0.2470301E+01 (-0.5038787E-01)
number of electron 674.0000014 magnetization 23.6819433
augmentation part 199.9218725 magnetization 16.2068163
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.884246 electrons x Angstroem
Tr[quadrupol] -14409.236647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022874 eV
added-field ion interaction 41.827730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64519E+00 rms(broyden)= 0.64518E+00
rms(prec ) = 0.66285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
5.1719 2.2469 1.4956 1.4956 0.9251 0.9251 0.6659 0.6659 0.6433 0.6433
0.4545 0.4545 0.1092 0.3046 0.2602 0.2602 0.2377 0.2250 0.1940 0.1940
0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.45712700
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403221.91818095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59261955
PAW double counting = 61430.99264910 -59807.68521423
entropy T*S EENTRO = -0.03131865
eigenvalues EBANDS = -2588.29840185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.56637146 eV
energy without entropy = -405.53505281 energy(sigma->0) = -405.55593191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12198
total energy-change (2. order) :-0.2008006E+01 (-0.5042565E-01)
number of electron 674.0000014 magnetization 21.2177235
augmentation part 199.9102181 magnetization 15.5423781
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.795275 electrons x Angstroem
Tr[quadrupol] -14411.526808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018503 eV
added-field ion interaction 63.719801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65628E+00 rms(broyden)= 0.65627E+00
rms(prec ) = 0.67357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8069
5.1648 2.2460 1.4950 1.4950 0.9238 0.9238 0.6659 0.6659 0.6444 0.6444
0.4546 0.4546 0.1092 0.3049 0.2601 0.2601 0.2385 0.2248 0.1938 0.1938
0.1738 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.35356888
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403229.01940849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92687455
PAW double counting = 61397.27683850 -59773.67994879
entropy T*S EENTRO = -0.03192698
eigenvalues EBANDS = -2603.72472343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.57437718 eV
energy without entropy = -407.54245020 energy(sigma->0) = -407.56373485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11239
total energy-change (2. order) :-0.8655296E+00 (-0.1771697E-01)
number of electron 674.0000014 magnetization 21.8220172
augmentation part 199.8947909 magnetization 17.3424791
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.753452 electrons x Angstroem
Tr[quadrupol] -14412.665528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016608 eV
added-field ion interaction 71.608816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66133E+00 rms(broyden)= 0.66133E+00
rms(prec ) = 0.68208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
5.0932 2.2408 1.4916 1.4916 0.9393 0.9713 0.9713 0.6720 0.6720 0.6631
0.6631 0.5143 0.5143 0.1092 0.3203 0.2721 0.2605 0.2605 0.2431 0.2010
0.2010 0.1793 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.24447874
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403235.43425431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25196577
PAW double counting = 61378.13750017 -59754.32479546
entropy T*S EENTRO = -0.02382748
eigenvalues EBANDS = -2605.61532280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.43990679 eV
energy without entropy = -408.41607931 energy(sigma->0) = -408.43196429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.1793296E+00 (-0.1550287E-02)
number of electron 674.0000014 magnetization 24.1827409
augmentation part 199.9096993 magnetization 19.3670667
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.781521 electrons x Angstroem
Tr[quadrupol] -14412.806626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017868 eV
added-field ion interaction 78.940107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66150E+00 rms(broyden)= 0.66150E+00
rms(prec ) = 0.68716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8689
5.0548 2.0675 2.2406 1.5034 1.5034 1.0663 1.0663 0.6790 0.6790 0.6591
0.6591 0.5535 0.5535 0.1092 0.3471 0.3150 0.2773 0.2635 0.2635 0.2367
0.1966 0.1966 0.1874 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.57450989
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403233.12886044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40219709
PAW double counting = 61382.51890939 -59758.76014152
entropy T*S EENTRO = -0.02694544
eigenvalues EBANDS = -2615.16459475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.26057720 eV
energy without entropy = -408.23363176 energy(sigma->0) = -408.25159539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11651
total energy-change (2. order) : 0.6537941E+00 (-0.9130326E-02)
number of electron 674.0000014 magnetization 27.5667021
augmentation part 199.9807098 magnetization 21.2273400
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.845916 electrons x Angstroem
Tr[quadrupol] -14412.425207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020934 eV
added-field ion interaction 87.968340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63684E+00 rms(broyden)= 0.63684E+00
rms(prec ) = 0.67346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
5.4189 3.6637 2.1936 1.5653 1.5653 1.1904 1.1904 0.6925 0.6925 0.6642
0.6642 0.6104 0.5592 0.5592 0.1092 0.3456 0.3043 0.2608 0.2608 0.2544
0.2373 0.1959 0.1959 0.1871 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.59967707
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403221.12304519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98739407
PAW double counting = 61406.25860410 -59782.65532025
entropy T*S EENTRO = -0.03276971
eigenvalues EBANDS = -2635.96567178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.60678311 eV
energy without entropy = -407.57401340 energy(sigma->0) = -407.59585987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13119
total energy-change (2. order) : 0.5000583E+00 (-0.1607417E-01)
number of electron 674.0000014 magnetization 30.9314152
augmentation part 200.0670326 magnetization 22.5257853
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.915551 electrons x Angstroem
Tr[quadrupol] -14411.791112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024522 eV
added-field ion interaction 97.941523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64655E+00 rms(broyden)= 0.64654E+00
rms(prec ) = 0.69775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
5.5260 5.0227 2.1496 1.6245 1.6245 1.2222 1.2222 0.7003 0.7003 0.6865
0.6865 0.5909 0.5909 0.5832 0.3707 0.1092 0.3095 0.2580 0.2580 0.2615
0.2523 0.2243 0.1964 0.1899 0.1899 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1451.56927104
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403204.50659406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.67540014
PAW double counting = 61468.02469131 -59844.64607668
entropy T*S EENTRO = -0.01505311
eigenvalues EBANDS = -2662.53271199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.10672478 eV
energy without entropy = -407.09167167 energy(sigma->0) = -407.10170707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12487
total energy-change (2. order) : 0.6205083E+00 (-0.1132249E-01)
number of electron 674.0000014 magnetization 30.4274733
augmentation part 200.0734460 magnetization 20.8939625
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.895131 electrons x Angstroem
Tr[quadrupol] -14409.464338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023441 eV
added-field ion interaction 63.708392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66776E+00 rms(broyden)= 0.66776E+00
rms(prec ) = 0.69627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9522
5.5341 4.9966 2.1495 1.6246 1.6246 1.2220 1.2220 0.7002 0.7002 0.6864
0.6864 0.5908 0.5908 0.5839 0.3705 0.1092 0.3095 0.2581 0.2581 0.2617
0.2520 0.2243 0.1964 0.1899 0.1899 0.1736 0.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.33722220
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403196.28971730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49426333
PAW double counting = 61540.11283547 -59917.00002743
entropy T*S EENTRO = -0.01076438
eigenvalues EBANDS = -2636.45437698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.48621651 eV
energy without entropy = -406.47545213 energy(sigma->0) = -406.48262838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10122
total energy-change (2. order) :-0.2801591E+00 (-0.6560746E-03)
number of electron 674.0000014 magnetization 20.4858144
augmentation part 200.0709790 magnetization 11.0963908
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.863099 electrons x Angstroem
Tr[quadrupol] -14408.796098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021793 eV
added-field ion interaction 45.977713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65648E+00 rms(broyden)= 0.65648E+00
rms(prec ) = 0.68026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
7.9269 2.0663 1.6890 1.6890 1.7106 1.7106 1.2190 1.2190 0.6985 0.6985
0.6907 0.6907 0.6094 0.6094 0.5730 0.4068 0.1092 0.3232 0.2901 0.2608
0.2608 0.2641 0.2341 0.2039 0.1937 0.1937 0.1896 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.60819116
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403197.22623399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18860446
PAW double counting = 61533.56005167 -59910.42158486
entropy T*S EENTRO = -0.01067985
eigenvalues EBANDS = -2617.78907280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.76637564 eV
energy without entropy = -406.75569580 energy(sigma->0) = -406.76281569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16158
total energy-change (2. order) :-0.1315909E+01 (-0.7439210E-01)
number of electron 674.0000014 magnetization 16.4962665
augmentation part 200.0054011 magnetization 11.1966331
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.679068 electrons x Angstroem
Tr[quadrupol] -14412.464677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013490 eV
added-field ion interaction 54.408939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64537E+00 rms(broyden)= 0.64535E+00
rms(prec ) = 0.68016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
10.4666 2.1544 2.1544 2.0581 1.7740 1.7740 1.2334 1.2334 0.7729 0.7729
0.6807 0.6807 0.6221 0.6221 0.5296 0.5296 0.1092 0.3459 0.3138 0.2884
0.2608 0.2608 0.2554 0.2355 0.1739 0.1899 0.1899 0.1979 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.04771963
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403232.28708263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87002219
PAW double counting = 61475.90135505 -59852.55976815
entropy T*S EENTRO = -0.03032012
eigenvalues EBANDS = -2591.34855952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.08228497 eV
energy without entropy = -408.05196484 energy(sigma->0) = -408.07217826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14677
total energy-change (2. order) :-0.1045727E+01 (-0.1658009E-01)
number of electron 674.0000014 magnetization 10.4979338
augmentation part 199.9534985 magnetization 6.9361911
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.563654 electrons x Angstroem
Tr[quadrupol] -14414.566676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009294 eV
added-field ion interaction 50.206811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67811E+00 rms(broyden)= 0.67810E+00
rms(prec ) = 0.74852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
12.6309 2.3011 2.3011 2.0380 1.8318 1.8318 1.2377 1.2377 0.8198 0.8198
0.6786 0.6786 0.6189 0.6189 0.5333 0.5333 0.1092 0.3518 0.3518 0.3018
0.2585 0.2585 0.2559 0.2559 0.2317 0.1740 0.1953 0.1953 0.1908 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.84978749
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403261.05831848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01355091
PAW double counting = 61498.05784111 -59874.59251817
entropy T*S EENTRO = -0.01674972
eigenvalues EBANDS = -2558.70595344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.12801173 eV
energy without entropy = -409.11126201 energy(sigma->0) = -409.12242849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14809
total energy-change (2. order) :-0.4826440E+00 (-0.1836696E-01)
number of electron 674.0000014 magnetization 6.7587331
augmentation part 199.9007450 magnetization 5.1269093
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.254512 electrons x Angstroem
Tr[quadrupol] -14416.425177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001895 eV
added-field ion interaction 12.798633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52184E+00 rms(broyden)= 0.52183E+00
rms(prec ) = 0.55091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
13.7528 2.3301 2.3301 2.0291 1.8195 1.8195 1.2365 1.2365 0.8358 0.8358
0.6767 0.6767 0.6118 0.6118 0.5538 0.4883 0.1092 0.3327 0.3327 0.2992
0.2849 0.2849 0.2680 0.2680 0.2363 0.2363 0.1739 0.1900 0.1900 0.1962
0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.44900895
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403296.12771004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53425618
PAW double counting = 61519.63000683 -59896.22253106
entropy T*S EENTRO = 0.00924614
eigenvalues EBANDS = -2486.20728135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61065576 eV
energy without entropy = -409.61990190 energy(sigma->0) = -409.61373781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13488
total energy-change (2. order) :-0.9159644E+00 (-0.8776179E-02)
number of electron 674.0000014 magnetization 6.0551895
augmentation part 199.9172366 magnetization 4.9418416
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.203524 electrons x Angstroem
Tr[quadrupol] -14418.088466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001212 eV
added-field ion interaction 13.878010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43197E+00 rms(broyden)= 0.43197E+00
rms(prec ) = 0.50101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
13.8711 2.3377 2.3377 2.0087 1.8177 1.8177 1.2337 1.2337 0.8386 0.8386
0.6756 0.6756 0.6145 0.6145 0.5677 0.4924 0.3095 0.3095 0.1092 0.3208
0.3208 0.2960 0.2621 0.2621 0.2427 0.2427 0.2201 0.1740 0.1878 0.1935
0.1935 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.52906947
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403312.20023800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69806038
PAW double counting = 61515.42294101 -59892.08202460
entropy T*S EENTRO = 0.01142955
eigenvalues EBANDS = -2471.23020652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52662015 eV
energy without entropy = -410.53804969 energy(sigma->0) = -410.53043000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10860
total energy-change (2. order) :-0.1468851E+00 (-0.1030223E-02)
number of electron 674.0000014 magnetization 6.8852915
augmentation part 199.9266472 magnetization 5.9008451
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.202103 electrons x Angstroem
Tr[quadrupol] -14418.332809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001195 eV
added-field ion interaction 15.590074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40488E+00 rms(broyden)= 0.40488E+00
rms(prec ) = 0.47776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
13.9467 2.4640 2.4640 1.8912 1.8569 1.8569 1.2224 1.2224 0.8284 0.8284
0.7588 0.7588 0.6778 0.6778 0.6387 0.6387 0.5695 0.5344 0.1092 0.3605
0.3293 0.3061 0.2599 0.2599 0.2666 0.2505 0.2332 0.1739 0.1961 0.1961
0.1908 0.1908 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.24115023
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403312.56270174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54710404
PAW double counting = 61517.95909684 -59894.73575264
entropy T*S EENTRO = 0.00914443
eigenvalues EBANDS = -2472.45589499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67350526 eV
energy without entropy = -410.68264969 energy(sigma->0) = -410.67655340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11650
total energy-change (2. order) :-0.2263212E+00 (-0.1856448E-02)
number of electron 674.0000014 magnetization 5.0919018
augmentation part 199.9432095 magnetization 4.0188379
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.198123 electrons x Angstroem
Tr[quadrupol] -14417.763396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001148 eV
added-field ion interaction 16.465355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34131E+00 rms(broyden)= 0.34131E+00
rms(prec ) = 0.36120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
18.0577 2.4453 2.4453 1.8613 1.8613 1.8587 1.3561 1.3561 1.0249 1.0249
0.7563 0.7563 0.6772 0.6772 0.6497 0.6497 0.5372 0.5372 0.5341 0.1092
0.3650 0.3188 0.2996 0.2601 0.2601 0.2645 0.2423 0.2336 0.1959 0.1959
0.1905 0.1905 0.1739 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.11647759
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403300.57265684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.20050707
PAW double counting = 61539.74811459 -59916.93666642
entropy T*S EENTRO = 0.01089507
eigenvalues EBANDS = -2484.79084606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89982643 eV
energy without entropy = -410.91072150 energy(sigma->0) = -410.90345812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13790
total energy-change (2. order) :-0.5341850E+00 (-0.6626253E-02)
number of electron 674.0000014 magnetization 3.3038563
augmentation part 199.9870841 magnetization 2.5051031
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.074643 electrons x Angstroem
Tr[quadrupol] -14418.284464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction 6.203305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25433E+00 rms(broyden)= 0.25432E+00
rms(prec ) = 0.26577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
19.7361 2.3425 2.3425 1.9180 1.8107 1.8107 1.4541 1.4541 1.1109 1.1109
0.7403 0.7403 0.6780 0.6780 0.6461 0.6461 0.5634 0.5634 0.5725 0.3994
0.1092 0.3265 0.3265 0.3008 0.2598 0.2598 0.2644 0.2435 0.2335 0.1958
0.1958 0.1904 0.1904 0.1739 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.85541321
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403298.01402355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55771883
PAW double counting = 61563.26150937 -59940.98299321
entropy T*S EENTRO = 0.00721777
eigenvalues EBANDS = -2476.44320246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43401147 eV
energy without entropy = -411.44122923 energy(sigma->0) = -411.43641739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11887
total energy-change (2. order) :-0.6821912E-01 (-0.2370950E-02)
number of electron 674.0000014 magnetization 2.2195117
augmentation part 200.0043573 magnetization 1.7525720
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.026715 electrons x Angstroem
Tr[quadrupol] -14419.050483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 2.220229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20613E+00 rms(broyden)= 0.20613E+00
rms(prec ) = 0.22126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
20.7840 2.1727 2.1727 2.0937 2.0937 1.9003 1.4498 1.4498 1.2024 1.2024
0.7283 0.7283 0.6918 0.6918 0.6649 0.6649 0.6335 0.5866 0.5866 0.4718
0.1092 0.3556 0.3156 0.3156 0.2829 0.2600 0.2600 0.2638 0.2420 0.2335
0.1958 0.1958 0.1904 0.1904 0.1739 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87247862
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403302.00839054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44523478
PAW double counting = 61557.65638471 -59935.45760219
entropy T*S EENTRO = 0.00395690
eigenvalues EBANDS = -2468.33864144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50223059 eV
energy without entropy = -411.50618749 energy(sigma->0) = -411.50354956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) :-0.2159386E+00 (-0.1714622E-02)
number of electron 674.0000014 magnetization 2.1002131
augmentation part 200.0298731 magnetization 1.8750604
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.005248 electrons x Angstroem
Tr[quadrupol] -14419.298951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.420507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16306E+00 rms(broyden)= 0.16305E+00
rms(prec ) = 0.17975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
21.1575 2.1241 2.1241 2.2458 2.2458 1.8385 1.4717 1.4717 1.2226 1.2226
0.7591 0.7591 0.6823 0.6823 0.6625 0.6625 0.6200 0.5990 0.5990 0.4719
0.1092 0.3740 0.3740 0.3354 0.2965 0.2610 0.2610 0.2663 0.2526 0.2388
0.2325 0.1957 0.1957 0.1904 0.1904 0.1739 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07277745
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403293.36288095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10076240
PAW double counting = 61561.63046883 -59939.74202758
entropy T*S EENTRO = 0.00303559
eigenvalues EBANDS = -2474.74465350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.71816918 eV
energy without entropy = -411.72120478 energy(sigma->0) = -411.71918105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.1424145E+00 (-0.5441141E-03)
number of electron 674.0000014 magnetization 2.0794755
augmentation part 200.0453427 magnetization 1.8796285
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.008876 electrons x Angstroem
Tr[quadrupol] -14419.125872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.684682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13390E+00 rms(broyden)= 0.13390E+00
rms(prec ) = 0.14662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
21.6525 2.3346 2.3346 2.0950 2.0950 1.7291 1.6038 1.6038 1.2462 1.2462
0.8412 0.8412 0.6818 0.6818 0.6705 0.6705 0.6378 0.6378 0.5376 0.5376
0.5300 0.3703 0.1092 0.3281 0.2987 0.2901 0.2599 0.2599 0.2631 0.2428
0.2333 0.1739 0.1957 0.1957 0.1904 0.1904 0.1894 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33695090
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403283.76643678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87517491
PAW double counting = 61569.40758999 -59947.73066749
entropy T*S EENTRO = 0.00230657
eigenvalues EBANDS = -2484.30985033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.86058367 eV
energy without entropy = -411.86289024 energy(sigma->0) = -411.86135252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10580
total energy-change (2. order) :-0.1284730E+00 (-0.4331342E-03)
number of electron 674.0000014 magnetization 2.0471870
augmentation part 200.0606912 magnetization 1.8438203
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.028258 electrons x Angstroem
Tr[quadrupol] -14418.820356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 2.095478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11357E+00 rms(broyden)= 0.11357E+00
rms(prec ) = 0.12498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
21.9891 2.3758 2.3758 2.0839 2.0839 1.7748 1.7748 1.5790 1.2785 1.2785
0.9089 0.9089 0.6904 0.6904 0.6761 0.6761 0.6511 0.6511 0.5488 0.5488
0.5272 0.3853 0.1092 0.3547 0.3148 0.3148 0.2599 0.2599 0.2652 0.2652
0.2422 0.2334 0.1958 0.1958 0.1904 0.1904 0.1739 0.1691 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.74772518
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403271.71033783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66831634
PAW double counting = 61576.17458358 -59954.65229304
entropy T*S EENTRO = 0.00216770
eigenvalues EBANDS = -2497.54356712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.98905662 eV
energy without entropy = -411.99122432 energy(sigma->0) = -411.98977919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10825
total energy-change (2. order) :-0.1217577E+00 (-0.3997499E-03)
number of electron 674.0000014 magnetization 2.0318219
augmentation part 200.0774777 magnetization 1.8140463
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.058319 electrons x Angstroem
Tr[quadrupol] -14418.384218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 4.150661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95901E-01 rms(broyden)= 0.95899E-01
rms(prec ) = 0.10835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
22.0500 2.4541 2.4541 2.0738 2.0738 1.9191 1.9191 1.4821 1.3059 1.3059
0.9720 0.9720 0.7080 0.7080 0.6824 0.6824 0.6557 0.6557 0.5807 0.5807
0.5633 0.4891 0.1092 0.3711 0.3236 0.3236 0.2924 0.2602 0.2602 0.2650
0.2527 0.2425 0.2332 0.1958 0.1958 0.1904 0.1904 0.1739 0.1691 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.80283279
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403256.64214141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46289014
PAW double counting = 61582.55868241 -59961.16437760
entropy T*S EENTRO = 0.00166541
eigenvalues EBANDS = -2514.45471458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.11081428 eV
energy without entropy = -412.11247969 energy(sigma->0) = -412.11136941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11334
total energy-change (2. order) :-0.1165885E+00 (-0.4801007E-03)
number of electron 674.0000014 magnetization 1.9888140
augmentation part 200.0932988 magnetization 1.7457324
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.099443 electrons x Angstroem
Tr[quadrupol] -14417.734719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction 6.780875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80105E-01 rms(broyden)= 0.80102E-01
rms(prec ) = 0.89484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
22.1207 2.5877 2.5877 2.0708 2.0708 2.0099 2.0099 1.4915 1.3278 1.3278
1.0674 1.0674 0.6967 0.6967 0.6901 0.6901 0.7021 0.7021 0.6210 0.6210
0.5464 0.5464 0.3991 0.3781 0.1092 0.3250 0.3063 0.2849 0.2600 0.2600
0.2642 0.2492 0.2412 0.2333 0.1958 0.1958 0.1904 0.1904 0.1739 0.1685
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.43285651
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403237.78570782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25267023
PAW double counting = 61586.32706643 -59965.04834042
entropy T*S EENTRO = 0.00109270
eigenvalues EBANDS = -2535.73138898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.22740278 eV
energy without entropy = -412.22849548 energy(sigma->0) = -412.22776701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12536
total energy-change (2. order) :-0.1385042E+00 (-0.1068523E-02)
number of electron 674.0000014 magnetization 1.7847201
augmentation part 200.1230412 magnetization 1.5045354
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.179493 electrons x Angstroem
Tr[quadrupol] -14416.397045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000943 eV
added-field ion interaction 11.703808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65781E-01 rms(broyden)= 0.65772E-01
rms(prec ) = 0.68269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
22.3200 2.9292 2.9292 2.0799 2.0799 2.0363 1.7242 1.7242 1.3549 1.3549
1.2526 1.2526 0.7504 0.7504 0.6888 0.6888 0.6825 0.6825 0.6914 0.6914
0.5681 0.5681 0.4891 0.1092 0.3716 0.3414 0.3276 0.3071 0.2801 0.2601
0.2601 0.2649 0.2439 0.2426 0.2332 0.1958 0.1958 0.1904 0.1904 0.1739
0.1687 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.35513638
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403202.37320775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95579097
PAW double counting = 61589.48075575 -59968.37920710
entropy T*S EENTRO = 0.00023547
eigenvalues EBANDS = -2575.72975932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.36590702 eV
energy without entropy = -412.36614250 energy(sigma->0) = -412.36598552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12416
total energy-change (2. order) :-0.8122487E-01 (-0.1024796E-02)
number of electron 674.0000014 magnetization 1.3132623
augmentation part 200.1548817 magnetization 1.0344142
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.265541 electrons x Angstroem
Tr[quadrupol] -14414.855871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002063 eV
added-field ion interaction 15.730036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63032E-01 rms(broyden)= 0.63020E-01
rms(prec ) = 0.64924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
22.6203 3.8204 2.6641 2.6641 2.0972 2.0972 1.6498 1.5721 1.5721 1.2747
1.2747 1.1231 0.8699 0.8699 0.6941 0.6941 0.6833 0.6833 0.7111 0.7111
0.5808 0.5808 0.5089 0.4244 0.3883 0.1092 0.3363 0.3147 0.3039 0.2601
0.2601 0.2764 0.2645 0.2447 0.2404 0.2331 0.1958 0.1958 0.1904 0.1904
0.1739 0.1687 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.38024448
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403166.14469320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74052206
PAW double counting = 61585.33227499 -59964.29316250
entropy T*S EENTRO = -0.00036570
eigenvalues EBANDS = -2615.78630062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44713190 eV
energy without entropy = -412.44676620 energy(sigma->0) = -412.44701000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12067
total energy-change (2. order) :-0.3793467E-01 (-0.8263519E-03)
number of electron 674.0000014 magnetization 0.8353088
augmentation part 200.1794032 magnetization 0.6267899
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.351107 electrons x Angstroem
Tr[quadrupol] -14413.123919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003606 eV
added-field ion interaction 12.418239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54077E-01 rms(broyden)= 0.54060E-01
rms(prec ) = 0.58529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
22.7977 4.7748 2.5258 2.5258 2.1064 2.1064 2.2595 1.6346 1.6346 1.2618
1.2618 0.9494 0.9494 0.8685 0.6955 0.6955 0.6834 0.6834 0.7028 0.7028
0.6010 0.6010 0.5719 0.5070 0.1092 0.3800 0.3800 0.3203 0.3203 0.2971
0.2600 0.2600 0.2751 0.2639 0.2440 0.2410 0.2331 0.1958 0.1958 0.1904
0.1904 0.1739 0.1687 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.06690370
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403135.60700420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60221988
PAW double counting = 61583.24592443 -59962.23770902
entropy T*S EENTRO = -0.00137153
eigenvalues EBANDS = -2642.87837841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48506657 eV
energy without entropy = -412.48369505 energy(sigma->0) = -412.48460940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11137
total energy-change (2. order) :-0.5134432E-01 (-0.3344812E-03)
number of electron 674.0000014 magnetization 0.1030350
augmentation part 200.1761614 magnetization -0.0091422
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.374274 electrons x Angstroem
Tr[quadrupol] -14412.332518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004098 eV
added-field ion interaction 9.887562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39878E-01 rms(broyden)= 0.39876E-01
rms(prec ) = 0.43247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
23.6580 3.8910 2.4513 2.0517 2.0517 1.8580 1.4928 1.4928 1.0988 1.0988
0.9998 0.9998 1.0108 0.7509 0.7509 0.7012 0.7012 0.5886 0.5886 0.4675
0.4675 0.3861 0.1218 0.3590 0.3467 0.3120 0.1912 0.1912 0.1682 0.1694
0.1772 0.1875 0.1973 0.2814 0.2814 0.2738 0.2587 0.2336 0.2406 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.53573435
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403123.44725004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50994039
PAW double counting = 61585.58882312 -59964.56707428
entropy T*S EENTRO = -0.00158478
eigenvalues EBANDS = -2652.47934824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53641090 eV
energy without entropy = -412.53482611 energy(sigma->0) = -412.53588264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12072
total energy-change (2. order) :-0.2212054E-01 (-0.6386082E-03)
number of electron 674.0000014 magnetization 0.2049989
augmentation part 200.1475892 magnetization 0.2577897
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.316959 electrons x Angstroem
Tr[quadrupol] -14412.599361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002939 eV
added-field ion interaction 6.482037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35513E-01 rms(broyden)= 0.35475E-01
rms(prec ) = 0.38002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
23.6819 4.3323 2.5601 2.0346 2.0346 1.5099 1.5099 1.5655 1.5655 1.0845
1.0845 0.9679 0.9679 0.7534 0.7534 0.6941 0.6941 0.5728 0.5728 0.4607
0.4607 0.4294 0.1246 0.3539 0.3539 0.3494 0.1909 0.1909 0.1682 0.1696
0.1772 0.1861 0.1974 0.3020 0.2892 0.2892 0.2724 0.2579 0.2339 0.2403
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.13136916
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403134.65305598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54402780
PAW double counting = 61583.06484380 -59961.89552487
entropy T*S EENTRO = -0.00035273
eigenvalues EBANDS = -2638.07418718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.55853144 eV
energy without entropy = -412.55817870 energy(sigma->0) = -412.55841386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) :-0.1637620E-01 (-0.7536993E-04)
number of electron 674.0000014 magnetization 0.4740374
augmentation part 200.1443234 magnetization 0.5011197
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.327425 electrons x Angstroem
Tr[quadrupol] -14412.320428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003136 eV
added-field ion interaction 5.719180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25088E-01 rms(broyden)= 0.25087E-01
rms(prec ) = 0.26523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
23.6505 4.7431 2.6894 2.0118 2.0118 1.7166 1.7166 1.5077 1.5077 1.0799
1.0799 0.9778 0.9778 0.7496 0.7496 0.7180 0.7180 0.6055 0.6055 0.5521
0.5038 0.5038 0.4056 0.3808 0.1217 0.3471 0.3236 0.1896 0.1896 0.1682
0.1692 0.1772 0.1895 0.1974 0.3011 0.2864 0.2772 0.2724 0.2577 0.2339
0.2441 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.36831446
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403131.23745116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52869653
PAW double counting = 61583.75186823 -59962.58561287
entropy T*S EENTRO = -0.00053316
eigenvalues EBANDS = -2640.72453824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57490764 eV
energy without entropy = -412.57437448 energy(sigma->0) = -412.57472992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11169
total energy-change (2. order) :-0.4875284E-01 (-0.1244955E-03)
number of electron 674.0000014 magnetization 0.5485384
augmentation part 200.1374850 magnetization 0.5038555
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.335263 electrons x Angstroem
Tr[quadrupol] -14412.048497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003288 eV
added-field ion interaction 5.856087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24253E-01 rms(broyden)= 0.24252E-01
rms(prec ) = 0.26089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
23.7919 5.3197 2.7965 2.0254 2.0254 1.7053 1.7053 1.4758 1.4758 1.0045
1.0045 0.9933 0.9933 1.0003 0.7545 0.7545 0.7279 0.7279 0.6361 0.6361
0.5271 0.4794 0.4794 0.1192 0.3624 0.3554 0.3554 0.3108 0.1896 0.1896
0.1682 0.1690 0.1772 0.1894 0.1974 0.2875 0.2772 0.2748 0.2678 0.2578
0.2339 0.2439 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.50506913
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403128.03373440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48910155
PAW double counting = 61586.93185805 -59965.76472837
entropy T*S EENTRO = -0.00083966
eigenvalues EBANDS = -2644.07473536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.62366048 eV
energy without entropy = -412.62282082 energy(sigma->0) = -412.62338059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11764
total energy-change (2. order) :-0.3735336E-01 (-0.1726851E-03)
number of electron 674.0000014 magnetization 0.2646181
augmentation part 200.1336037 magnetization 0.1857645
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.340090 electrons x Angstroem
Tr[quadrupol] -14411.777809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003384 eV
added-field ion interaction 6.955087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25699E-01 rms(broyden)= 0.25698E-01
rms(prec ) = 0.27806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
24.1452 6.2625 2.7750 2.0133 2.0133 1.8076 1.5062 1.5062 1.5004 1.5004
1.1228 1.1228 0.9877 0.9877 0.7437 0.7437 0.7291 0.7291 0.6554 0.6554
0.5433 0.4917 0.4917 0.1201 0.3937 0.3606 0.3484 0.3484 0.3100 0.1894
0.1894 0.1682 0.1691 0.1773 0.1889 0.1974 0.2878 0.2769 0.2733 0.2339
0.2575 0.2541 0.2397 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.60397382
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403123.06268527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44639725
PAW double counting = 61591.01528221 -59969.84988077
entropy T*S EENTRO = -0.00080002
eigenvalues EBANDS = -2650.13764963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66101384 eV
energy without entropy = -412.66021382 energy(sigma->0) = -412.66074716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11782
total energy-change (2. order) :-0.5449897E-01 (-0.1635099E-03)
number of electron 674.0000014 magnetization 0.1335277
augmentation part 200.1345413 magnetization 0.0971049
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.338571 electrons x Angstroem
Tr[quadrupol] -14411.621345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003354 eV
added-field ion interaction 7.934202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15636E-01 rms(broyden)= 0.15635E-01
rms(prec ) = 0.16635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
23.3047 5.9998 2.5738 2.0183 1.4866 1.4866 1.6439 1.4687 1.4687 0.9397
0.9397 0.8903 0.8903 0.7468 0.7468 0.7376 0.5287 0.5287 0.5450 0.5450
0.4121 0.3763 0.3736 0.1328 0.3316 0.3057 0.2967 0.2967 0.1814 0.1814
0.1682 0.1683 0.1779 0.2011 0.2162 0.2736 0.2382 0.2546 0.2439 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.58311896
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403118.68190615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37929672
PAW double counting = 61592.27185819 -59971.10359627
entropy T*S EENTRO = -0.00074030
eigenvalues EBANDS = -2655.48789253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71551280 eV
energy without entropy = -412.71477251 energy(sigma->0) = -412.71526604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11260
total energy-change (2. order) :-0.3796059E-01 (-0.7039618E-04)
number of electron 674.0000014 magnetization 0.1482510
augmentation part 200.1336722 magnetization 0.1259917
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.328771 electrons x Angstroem
Tr[quadrupol] -14411.586479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003162 eV
added-field ion interaction 7.704527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13225E-01 rms(broyden)= 0.13224E-01
rms(prec ) = 0.15119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
23.2987 7.1891 2.5596 1.5211 1.5211 1.9945 1.8398 1.4513 1.4513 0.9049
0.9049 0.8958 0.8958 0.8207 0.7766 0.7766 0.6054 0.5349 0.5349 0.5450
0.4479 0.4479 0.3644 0.3644 0.1384 0.3205 0.3045 0.2942 0.2942 0.1799
0.1799 0.1683 0.1683 0.1780 0.2001 0.2162 0.2735 0.2545 0.2382 0.2439
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.35363615
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403119.10664002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35558941
PAW double counting = 61589.98094624 -59968.79328928
entropy T*S EENTRO = -0.00056905
eigenvalues EBANDS = -2654.86749541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75347339 eV
energy without entropy = -412.75290434 energy(sigma->0) = -412.75328371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11389
total energy-change (2. order) :-0.5129388E-01 (-0.6907574E-04)
number of electron 674.0000014 magnetization 0.1613078
augmentation part 200.1352706 magnetization 0.1293714
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.327213 electrons x Angstroem
Tr[quadrupol] -14412.129061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003132 eV
added-field ion interaction 21.335885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10479E-01 rms(broyden)= 0.10479E-01
rms(prec ) = 0.12677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
23.3005 8.4865 2.5586 2.0700 2.0700 1.5251 1.5251 1.3581 1.3581 1.1557
0.8935 0.8935 0.8904 0.8904 0.7937 0.7937 0.6734 0.5237 0.5237 0.5424
0.5424 0.4442 0.3809 0.3704 0.3463 0.1405 0.3195 0.1794 0.1794 0.1682
0.1682 0.1780 0.2003 0.2150 0.3005 0.2877 0.2877 0.2724 0.2549 0.2379
0.2440 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.98502343
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403116.95930660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30715430
PAW double counting = 61590.38784755 -59969.21072132
entropy T*S EENTRO = -0.00062744
eigenvalues EBANDS = -2670.63848576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80476727 eV
energy without entropy = -412.80413983 energy(sigma->0) = -412.80455812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10590
total energy-change (2. order) :-0.3398865E-01 (-0.3372013E-04)
number of electron 674.0000014 magnetization 0.1208450
augmentation part 200.1361950 magnetization 0.0849694
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.325197 electrons x Angstroem
Tr[quadrupol] -14412.348456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003094 eV
added-field ion interaction 27.026031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91017E-02 rms(broyden)= 0.91011E-02
rms(prec ) = 0.10237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
23.3517 9.3812 2.6095 2.1844 2.1844 1.5075 1.5075 1.3989 1.3989 1.2799
0.9065 0.9065 0.9193 0.9193 0.7804 0.7804 0.6985 0.5164 0.5164 0.5457
0.5457 0.5235 0.4212 0.3729 0.3574 0.3371 0.1459 0.1758 0.1758 0.1675
0.1686 0.1780 0.2004 0.2144 0.3108 0.2933 0.2871 0.2871 0.2721 0.2545
0.2378 0.2439 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.67520795
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403115.83050092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27566025
PAW double counting = 61589.92794234 -59968.75544206
entropy T*S EENTRO = -0.00064086
eigenvalues EBANDS = -2677.45533118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.83875591 eV
energy without entropy = -412.83811505 energy(sigma->0) = -412.83854229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9729
total energy-change (2. order) :-0.1822224E-01 (-0.1684049E-04)
number of electron 674.0000014 magnetization 0.0332577
augmentation part 200.1373261 magnetization 0.0066013
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.322119 electrons x Angstroem
Tr[quadrupol] -14412.487062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003035 eV
added-field ion interaction 29.653426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72278E-02 rms(broyden)= 0.72273E-02
rms(prec ) = 0.77414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4099
23.4845 9.6940 2.6938 2.2188 2.2188 1.5316 1.5316 1.4628 1.4628 1.3425
0.8747 0.8747 0.9223 0.9223 0.7930 0.7930 0.7202 0.5534 0.5534 0.5815
0.5815 0.5360 0.4382 0.3860 0.3569 0.3569 0.3214 0.1478 0.1761 0.1761
0.1678 0.1688 0.1783 0.2004 0.2141 0.3025 0.2926 0.2860 0.2725 0.2647
0.2551 0.2382 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.30266132
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403115.89034671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26031432
PAW double counting = 61588.92977518 -59967.75989963
entropy T*S EENTRO = -0.00065513
eigenvalues EBANDS = -2680.02317609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.85697816 eV
energy without entropy = -412.85632303 energy(sigma->0) = -412.85675978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9570
total energy-change (2. order) :-0.1118259E-01 (-0.1124581E-04)
number of electron 674.0000014 magnetization -0.0253052
augmentation part 200.1381122 magnetization -0.0331919
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.318316 electrons x Angstroem
Tr[quadrupol] -14412.569031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002964 eV
added-field ion interaction 30.253122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37459E-02 rms(broyden)= 0.37451E-02
rms(prec ) = 0.40426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
15.2458 9.6138 2.4892 2.1619 2.1619 1.4647 1.4647 1.0211 1.0211 1.3065
0.9663 0.9663 1.0479 0.8320 0.8320 0.6967 0.5689 0.5689 0.5469 0.5109
0.4153 0.1526 0.1526 0.3683 0.3457 0.3457 0.1681 0.1681 0.1734 0.1855
0.2007 0.3173 0.3064 0.2911 0.2739 0.2567 0.2567 0.2371 0.2432 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.90242866
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403116.78335924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25327238
PAW double counting = 61588.04491759 -59966.87467873
entropy T*S EENTRO = -0.00065506
eigenvalues EBANDS = -2679.73443490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86816074 eV
energy without entropy = -412.86750568 energy(sigma->0) = -412.86794239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9003
total energy-change (2. order) :-0.6898241E-02 (-0.8082663E-05)
number of electron 674.0000014 magnetization -0.0196103
augmentation part 200.1378792 magnetization -0.0146753
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.314058 electrons x Angstroem
Tr[quadrupol] -14412.653187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002885 eV
added-field ion interaction 30.785433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34527E-02 rms(broyden)= 0.34520E-02
rms(prec ) = 0.39107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
15.3907 9.9244 2.5921 2.2944 2.2944 1.5451 1.5451 1.4336 1.0177 1.0177
0.9864 0.9864 0.9826 0.8608 0.8608 0.7464 0.5959 0.5959 0.5494 0.5494
0.4176 0.1538 0.1538 0.3848 0.1680 0.1680 0.1732 0.1840 0.3585 0.2009
0.3316 0.3316 0.3097 0.3021 0.2866 0.2735 0.2357 0.2554 0.2484 0.2433
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.43481801
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403117.82711847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25061049
PAW double counting = 61588.06484555 -59966.89468503
entropy T*S EENTRO = -0.00065534
eigenvalues EBANDS = -2679.22722277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87505898 eV
energy without entropy = -412.87440364 energy(sigma->0) = -412.87484054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9105
total energy-change (2. order) :-0.5003108E-02 (-0.9973781E-05)
number of electron 674.0000014 magnetization 0.0023203
augmentation part 200.1373593 magnetization 0.0065178
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.310913 electrons x Angstroem
Tr[quadrupol] -14412.665467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002828 eV
added-field ion interaction 30.477182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18861E-02 rms(broyden)= 0.18852E-02
rms(prec ) = 0.20253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
15.3776 10.2533 2.8284 2.3646 2.3646 1.5973 1.5973 1.4873 1.0165 1.0165
0.9822 0.9822 0.9645 0.9645 0.8036 0.8036 0.6989 0.5638 0.5638 0.5535
0.5292 0.1557 0.1557 0.4142 0.1681 0.1681 0.1735 0.1834 0.3781 0.2018
0.3385 0.3385 0.3241 0.3080 0.2969 0.2780 0.2726 0.2544 0.2359 0.2408
0.2431 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.12662462
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403118.60953460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24938329
PAW double counting = 61588.22054803 -59967.05108109
entropy T*S EENTRO = -0.00064903
eigenvalues EBANDS = -2678.13970189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88006209 eV
energy without entropy = -412.87941306 energy(sigma->0) = -412.87984575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8138
total energy-change (2. order) :-0.2073512E-02 (-0.4178036E-05)
number of electron 674.0000014 magnetization 0.0039507
augmentation part 200.1371640 magnetization 0.0033189
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.309278 electrons x Angstroem
Tr[quadrupol] -14412.623855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002798 eV
added-field ion interaction 29.394092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15693E-02 rms(broyden)= 0.15686E-02
rms(prec ) = 0.19193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
15.3395 10.5180 3.1336 2.3628 2.3628 1.5770 1.5770 1.5670 1.0184 1.0184
0.9717 0.9717 1.0275 1.0275 0.8636 0.8085 0.8085 0.5806 0.5806 0.5433
0.5433 0.4244 0.1540 0.1540 0.1736 0.1681 0.1681 0.1858 0.3771 0.3771
0.2018 0.3373 0.3373 0.3260 0.3080 0.2943 0.2772 0.2715 0.2548 0.2357
0.2405 0.2430 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.04356438
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403119.02109439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24920986
PAW double counting = 61588.26662406 -59967.09707384
entropy T*S EENTRO = -0.00066854
eigenvalues EBANDS = -2676.64704571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88213560 eV
energy without entropy = -412.88146706 energy(sigma->0) = -412.88191275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7416
total energy-change (2. order) :-0.1234005E-02 (-0.2320482E-05)
number of electron 674.0000014 magnetization 0.0130769
augmentation part 200.1373738 magnetization 0.0112659
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.307599 electrons x Angstroem
Tr[quadrupol] -14412.588466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002768 eV
added-field ion interaction 28.316792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12839E-02 rms(broyden)= 0.12832E-02
rms(prec ) = 0.15805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
15.2993 10.8007 3.2759 2.3785 2.3785 1.6194 1.6194 1.5144 1.5144 1.0191
1.0191 0.9655 0.9655 0.9819 0.8475 0.8475 0.8429 0.5875 0.5875 0.6030
0.5626 0.5626 0.4208 0.1521 0.1521 0.3778 0.1736 0.1680 0.1680 0.1887
0.3369 0.3369 0.3266 0.2022 0.3080 0.2973 0.2801 0.2739 0.2676 0.2557
0.2363 0.2440 0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.96629498
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403119.38781091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24904022
PAW double counting = 61588.08830708 -59966.91780208
entropy T*S EENTRO = -0.00067801
eigenvalues EBANDS = -2675.20506946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88336961 eV
energy without entropy = -412.88269160 energy(sigma->0) = -412.88314360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6610
total energy-change (2. order) :-0.5480226E-03 (-0.8319714E-06)
number of electron 674.0000014 magnetization 0.0271712
augmentation part 200.1374583 magnetization 0.0229580
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.306671 electrons x Angstroem
Tr[quadrupol] -14412.546535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002751 eV
added-field ion interaction 27.316336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14937E-02 rms(broyden)= 0.14931E-02
rms(prec ) = 0.19085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
10.4268 4.7666 2.3147 2.3147 2.2519 1.3323 1.3323 1.4867 1.4867 0.9750
0.9750 1.0081 1.0081 0.7785 0.7785 0.6558 0.6558 0.6596 0.5455 0.4788
0.4220 0.1318 0.3685 0.1690 0.1681 0.1792 0.3482 0.3368 0.3017 0.3017
0.1986 0.2976 0.2274 0.2274 0.2783 0.2676 0.2676 0.2449 0.2449 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.96585541
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403119.55000366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24859450
PAW double counting = 61588.01804225 -59966.84727004
entropy T*S EENTRO = -0.00067908
eigenvalues EBANDS = -2674.04280558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88391763 eV
energy without entropy = -412.88323855 energy(sigma->0) = -412.88369127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.2906222E-03 (-0.3439862E-06)
number of electron 674.0000014 magnetization 0.0235788
augmentation part 200.1373591 magnetization 0.0160816
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.306289 electrons x Angstroem
Tr[quadrupol] -14412.505505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002744 eV
added-field ion interaction 26.368481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13997E-02 rms(broyden)= 0.13990E-02
rms(prec ) = 0.15232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0305
10.4383 4.7690 2.3796 2.3796 2.2912 1.3418 1.3418 1.5128 1.5128 0.9972
0.9972 0.9799 0.9799 0.8244 0.8244 0.6646 0.6646 0.6585 0.5747 0.5165
0.4820 0.1275 0.3792 0.3564 0.1684 0.1684 0.1785 0.1853 0.3401 0.3278
0.2957 0.2957 0.2963 0.2260 0.2260 0.2780 0.2678 0.2678 0.2455 0.2455
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.01800700
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403119.70437115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24836928
PAW double counting = 61588.01691722 -59966.84602280
entropy T*S EENTRO = -0.00068432
eigenvalues EBANDS = -2672.94077206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88420825 eV
energy without entropy = -412.88352393 energy(sigma->0) = -412.88398015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) :-0.2008939E-03 (-0.1702205E-06)
number of electron 674.0000014 magnetization 0.0123119
augmentation part 200.1373594 magnetization 0.0057802
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.305608 electrons x Angstroem
Tr[quadrupol] -14412.513568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002732 eV
added-field ion interaction 26.309871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11727E-02 rms(broyden)= 0.11719E-02
rms(prec ) = 0.12489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0356
10.5030 4.7861 2.9227 2.2930 2.2930 1.4266 1.4266 1.5333 1.5333 1.0367
1.0367 0.8961 0.8961 0.8952 0.8952 0.6734 0.6734 0.6669 0.6447 0.5363
0.4864 0.4041 0.1216 0.3756 0.3416 0.3416 0.2964 0.2964 0.1781 0.1681
0.1686 0.1857 0.2017 0.2989 0.2778 0.2778 0.2706 0.2706 0.2308 0.2470
0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.95940911
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403119.88582699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24843560
PAW double counting = 61587.93981079 -59966.76903803
entropy T*S EENTRO = -0.00067911
eigenvalues EBANDS = -2672.70086909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88440915 eV
energy without entropy = -412.88373004 energy(sigma->0) = -412.88418278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6201
total energy-change (2. order) :-0.2205005E-03 (-0.3473407E-06)
number of electron 674.0000014 magnetization 0.0079981
augmentation part 200.1374958 magnetization 0.0040455
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.304586 electrons x Angstroem
Tr[quadrupol] -14412.479377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002714 eV
added-field ion interaction 25.313139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68836E-03 rms(broyden)= 0.68713E-03
rms(prec ) = 0.74069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
10.6787 4.7839 3.0287 2.2457 2.2457 1.4676 1.4676 1.8238 1.4989 1.1176
1.1176 0.9876 0.8633 0.8633 0.8265 0.6822 0.6822 0.7322 0.6565 0.5323
0.4969 0.4547 0.1160 0.3908 0.3527 0.3527 0.3053 0.3053 0.3262 0.1680
0.1680 0.1781 0.1845 0.2017 0.2085 0.2989 0.2826 0.2692 0.2692 0.2435
0.2435 0.2465 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.96269544
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403120.13385510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24832593
PAW double counting = 61587.78516550 -59966.61459417
entropy T*S EENTRO = -0.00067519
eigenvalues EBANDS = -2671.45604063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88462965 eV
energy without entropy = -412.88395445 energy(sigma->0) = -412.88440458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.7267495E-04 (-0.2146385E-06)
number of electron 674.0000014 magnetization 0.0030194
augmentation part 200.1375145 magnetization 0.0002603
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.305055 electrons x Angstroem
Tr[quadrupol] -14411.840222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002722 eV
added-field ion interaction 12.609743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93903E-03 rms(broyden)= 0.93808E-03
rms(prec ) = 0.12986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0434
10.9192 4.7820 3.2014 2.1215 2.1215 2.1059 1.5281 1.5281 1.4985 1.1662
1.1359 1.1359 0.7325 0.7325 0.8365 0.8365 0.8156 0.7626 0.6564 0.5952
0.5783 0.0648 0.4654 0.4088 0.3618 0.3618 0.1681 0.1681 0.1719 0.1782
0.1907 0.3245 0.3245 0.2129 0.3122 0.3180 0.2933 0.2800 0.2726 0.2682
0.2462 0.2416 0.2416 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.25929101
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403120.26423715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24836394
PAW double counting = 61587.73688261 -59966.56669779
entropy T*S EENTRO = -0.00067462
eigenvalues EBANDS = -2658.62197890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88470232 eV
energy without entropy = -412.88402770 energy(sigma->0) = -412.88447745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3886
total energy-change (2. order) :-0.1360197E-04 (-0.1276208E-06)
number of electron 674.0000014 magnetization 0.0008926
augmentation part 200.1375206 magnetization -0.0006061
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.304789 electrons x Angstroem
Tr[quadrupol] -14411.519863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002718 eV
added-field ion interaction 6.233172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40037E-03 rms(broyden)= 0.39827E-03
rms(prec ) = 0.53977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
10.5831 3.8803 3.4588 2.4264 2.4264 2.0937 1.7299 1.1642 0.6928 0.6928
0.9744 0.9744 0.7963 0.7963 0.7402 0.7402 0.7706 0.6749 0.6135 0.5623
0.0693 0.4179 0.1684 0.1684 0.1754 0.1899 0.1899 0.3754 0.3639 0.3420
0.3420 0.3112 0.3112 0.2949 0.2772 0.2737 0.2568 0.2407 0.2433 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.88272479
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403120.29056345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24816437
PAW double counting = 61587.69866027 -59966.52863597
entropy T*S EENTRO = -0.00067381
eigenvalues EBANDS = -2652.21874069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88471592 eV
energy without entropy = -412.88404212 energy(sigma->0) = -412.88449132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4263
total energy-change (2. order) :-0.3607247E-04 (-0.1443219E-06)
number of electron 674.0000014 magnetization 0.0028048
augmentation part 200.1374499 magnetization 0.0019634
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.303906 electrons x Angstroem
Tr[quadrupol] -14411.388019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002702 eV
added-field ion interaction 3.494888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39154E-03 rms(broyden)= 0.38931E-03
rms(prec ) = 0.53932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
10.6431 4.2062 3.6165 2.4452 2.4452 2.1304 1.7360 0.6972 0.6972 1.0310
1.0310 1.0462 0.9652 0.8153 0.8153 0.7013 0.7013 0.6759 0.6208 0.6208
0.0618 0.4508 0.4165 0.1683 0.1683 0.1753 0.1877 0.1877 0.3190 0.3190
0.3755 0.3602 0.3143 0.3143 0.2949 0.2740 0.2737 0.2542 0.2408 0.2434
0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.14445715
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403120.38493496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24814304
PAW double counting = 61587.67643385 -59966.50650844
entropy T*S EENTRO = -0.00067183
eigenvalues EBANDS = -2649.38601938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88475200 eV
energy without entropy = -412.88408017 energy(sigma->0) = -412.88452805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3875529E-04 (-0.5697135E-07)
number of electron 674.0000014 magnetization 0.0008890
augmentation part 200.1374076 magnetization -0.0002890
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.303386 electrons x Angstroem
Tr[quadrupol] -14411.347505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002693 eV
added-field ion interaction 2.583729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40323E-03 rms(broyden)= 0.40115E-03
rms(prec ) = 0.55937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0614
10.6430 4.7343 3.5640 2.3963 2.3963 2.1877 1.7321 1.1971 1.1971 0.7064
0.7064 1.0079 1.0079 0.8597 0.8597 0.6838 0.6838 0.6578 0.6160 0.6160
0.0649 0.5435 0.4185 0.1852 0.1852 0.1685 0.1685 0.1755 0.3270 0.3270
0.3816 0.3752 0.3448 0.3140 0.3140 0.2947 0.2759 0.2736 0.2539 0.2404
0.2431 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.23330708
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403120.47244790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24822277
PAW double counting = 61587.67121916 -59966.50129567
entropy T*S EENTRO = -0.00067061
eigenvalues EBANDS = -2648.38747414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88479075 eV
energy without entropy = -412.88412014 energy(sigma->0) = -412.88456721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3109
total energy-change (2. order) :-0.3235988E-04 (-0.5008596E-07)
number of electron 674.0000014 magnetization 0.0019698
augmentation part 200.1374011 magnetization 0.0012881
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.302884 electrons x Angstroem
Tr[quadrupol] -14411.353579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002684 eV
added-field ion interaction 2.579454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26186E-03 rms(broyden)= 0.25865E-03
rms(prec ) = 0.36335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
10.7293 5.0139 3.5562 2.3654 2.3187 2.3187 1.6720 1.3348 1.3348 0.7056
0.7056 1.0377 1.0377 0.8466 0.8466 0.7126 0.7126 0.7516 0.6371 0.6371
0.5344 0.5344 0.0650 0.4019 0.3482 0.3482 0.3754 0.3754 0.1841 0.1841
0.1684 0.1684 0.1754 0.3164 0.3164 0.2942 0.2891 0.2736 0.2747 0.2555
0.2383 0.2427 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.22904077
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403120.55608921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24825368
PAW double counting = 61587.64070857 -59966.47073445
entropy T*S EENTRO = -0.00066820
eigenvalues EBANDS = -2648.29968285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88482311 eV
energy without entropy = -412.88415491 energy(sigma->0) = -412.88460038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2630
total energy-change (2. order) :-0.3885917E-04 (-0.2566990E-07)
number of electron 674.0000014 magnetization 0.0010159
augmentation part 200.1374030 magnetization 0.0001511
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.302525 electrons x Angstroem
Tr[quadrupol] -14411.403060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002677 eV
added-field ion interaction 3.479013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25360E-03 rms(broyden)= 0.25030E-03
rms(prec ) = 0.33754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
10.8070 5.3143 3.7039 2.3583 2.3583 2.3375 1.7181 1.7181 1.2169 1.0685
1.0685 0.7049 0.7049 0.8902 0.8902 0.8694 0.6989 0.6989 0.6476 0.6072
0.5490 0.5490 0.0643 0.4372 0.1843 0.1843 0.1684 0.1684 0.1732 0.3806
0.3769 0.3399 0.3399 0.3469 0.3154 0.3154 0.2948 0.2212 0.2749 0.2736
0.2426 0.2518 0.2518 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.12860648
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403120.60806894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24830502
PAW double counting = 61587.64734868 -59966.47738906
entropy T*S EENTRO = -0.00066778
eigenvalues EBANDS = -2649.14734494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88486197 eV
energy without entropy = -412.88419419 energy(sigma->0) = -412.88463938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2858
total energy-change (2. order) :-0.3267515E-04 (-0.3186952E-07)
number of electron 674.0000014 magnetization 0.0001166
augmentation part 200.1374262 magnetization -0.0004718
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.302192 electrons x Angstroem
Tr[quadrupol] -14411.452232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002672 eV
added-field ion interaction 4.376805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18220E-03 rms(broyden)= 0.17758E-03
rms(prec ) = 0.24898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0300
9.5209 5.3834 2.6285 2.1975 1.8277 1.5428 1.5428 1.4475 1.1915 1.1915
1.1559 0.9195 0.8420 0.8420 0.0570 0.6796 0.6646 0.5929 0.5534 0.5534
0.5505 0.4336 0.3597 0.3597 0.3789 0.3563 0.1674 0.1697 0.1766 0.1878
0.1985 0.3192 0.3192 0.3117 0.2964 0.2717 0.2743 0.2418 0.2446 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.02640384
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403120.65127716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24832713
PAW double counting = 61587.64480030 -59966.47483242
entropy T*S EENTRO = -0.00066807
eigenvalues EBANDS = -2650.00199683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88489465 eV
energy without entropy = -412.88422657 energy(sigma->0) = -412.88467195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3332
total energy-change (2. order) :-0.3851164E-04 (-0.5388939E-07)
number of electron 674.0000014 magnetization 0.0003361
augmentation part 200.1374589 magnetization 0.0000608
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.301880 electrons x Angstroem
Tr[quadrupol] -14411.547075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002666 eV
added-field ion interaction 6.173673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12522E-03 rms(broyden)= 0.11839E-03
rms(prec ) = 0.15437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
9.5211 5.5826 2.8920 2.2428 1.8341 1.7173 1.7173 1.4040 1.1982 1.1982
1.1700 0.9301 0.8121 0.8121 0.7117 0.7117 0.0587 0.6375 0.5749 0.5478
0.5478 0.4341 0.4048 0.4048 0.1675 0.1697 0.1759 0.1873 0.1873 0.3652
0.3485 0.2377 0.2450 0.2461 0.2632 0.2713 0.3192 0.3106 0.3106 0.2884
0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.82327797
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403120.69094837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24831294
PAW double counting = 61587.64711003 -59966.47713766
entropy T*S EENTRO = -0.00066811
eigenvalues EBANDS = -2651.75922854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88493316 eV
energy without entropy = -412.88426505 energy(sigma->0) = -412.88471045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2465
total energy-change (2. order) :-0.2062335E-04 (-0.1318828E-07)
number of electron 674.0000014 magnetization 0.0000480
augmentation part 200.1374747 magnetization -0.0002285
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.301807 electrons x Angstroem
Tr[quadrupol] -14411.594038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002665 eV
added-field ion interaction 7.072642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10757E-03 rms(broyden)= 0.99513E-04
rms(prec ) = 0.12721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
9.5539 5.9869 3.3116 2.2001 1.8157 1.7665 1.7665 1.3960 1.1830 1.1830
1.1709 0.9607 0.9607 0.9389 0.8021 0.7160 0.0467 0.6187 0.6187 0.5522
0.5522 0.5037 0.4197 0.4197 0.3633 0.3384 0.3059 0.3059 0.1674 0.1697
0.1724 0.1830 0.1797 0.3191 0.3093 0.2960 0.2297 0.2723 0.2753 0.2552
0.2464 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.72224822
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403120.70334889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24833701
PAW double counting = 61587.65484086 -59966.48478884
entropy T*S EENTRO = -0.00066790
eigenvalues EBANDS = -2652.64592281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88495378 eV
energy without entropy = -412.88428588 energy(sigma->0) = -412.88473115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2546
total energy-change (2. order) :-0.1290490E-04 (-0.1569788E-07)
number of electron 674.0000014 magnetization -0.0001703
augmentation part 200.1374707 magnetization -0.0003160
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.301667 electrons x Angstroem
Tr[quadrupol] -14411.640544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002662 eV
added-field ion interaction 7.969422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62578E-04 rms(broyden)= 0.47454E-04
rms(prec ) = 0.51863E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
9.8067 6.1527 3.5764 2.2010 1.9713 1.8448 1.8448 1.2112 1.2112 1.2318
1.2318 1.0233 1.0233 0.9506 0.8399 0.7349 0.6254 0.6254 0.0558 0.5661
0.5661 0.5427 0.4613 0.3963 0.3963 0.3652 0.3074 0.3074 0.1697 0.1675
0.1744 0.1868 0.1806 0.2142 0.3343 0.3198 0.3055 0.2948 0.2716 0.2759
0.2506 0.2462 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.61903026
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403120.70955964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24833429
PAW double counting = 61587.66328128 -59966.49318228
entropy T*S EENTRO = -0.00066882
eigenvalues EBANDS = -2653.53655037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88496669 eV
energy without entropy = -412.88429787 energy(sigma->0) = -412.88474375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2123
total energy-change (2. order) :-0.5203205E-05 (-0.3496004E-08)
number of electron 674.0000014 magnetization -0.0001703
augmentation part 200.1374707 magnetization -0.0003160
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.301599 electrons x Angstroem
Tr[quadrupol] -14411.640520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002661 eV
added-field ion interaction 7.967621 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.61723037
Ewald energy TEWEN = 353322.37371526
-Hartree energ DENC = -403120.70370826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24831289
PAW double counting = 61587.66917597 -59966.49903626
entropy T*S EENTRO = -0.00066886
eigenvalues EBANDS = -2653.54062631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88497189 eV
energy without entropy = -412.88430303 energy(sigma->0) = -412.88474893
--------------------------------------------------------------------------------------------------------
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 -74.0765 2 -74.0719 3 -74.0779 4 -74.0692 5 -74.0712
6 -74.0609 7 -74.0729 8 -74.0698 9 -74.0681 10 -74.0725
11 -74.0774 12 -74.0738 13 -74.0678 14 -74.0728 15 -74.0722
16 -74.0660 17 -74.5914 18 -74.5810 19 -74.5854 20 -74.5704
21 -74.5819 22 -74.5741 23 -74.5763 24 -74.5817 25 -74.5827
26 -74.5804 27 -74.5709 28 -74.5727 29 -74.5979 30 -74.5960
31 -74.5714 32 -74.5929 33 -74.5640 34 -74.5383 35 -74.6033
36 -74.5712 37 -74.5593 38 -74.5682 39 -74.5695 40 -74.5715
41 -74.5613 42 -74.5591 43 -74.5562 44 -74.5628 45 -74.5563
46 -74.5717 47 -74.5814 48 -74.5606 49 -74.0695 50 -74.0351
51 -74.1363 52 -74.0528 53 -74.0228 54 -74.0507 55 -74.0332
56 -74.0663 57 -74.0386 58 -74.0363 59 -74.0488 60 -74.0640
61 -74.0632 62 -74.0480 63 -74.0627 64 -74.0637 65 -39.0847
66 -40.4219 67 -40.1102 68 -40.6926 69 -77.8782 70 -76.7506
71 -75.3284 72 -75.8269 73 -94.4291
E-fermi : -0.3969 XC(G=0): -5.1396 alpha+bet : -5.3720
Fermi energy: -0.3969465466
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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Fermi energy: -0.3969465466
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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322 -0.4234 0.88529
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325 -0.3619 0.03957
326 -0.3604 0.02987
327 -0.3567 0.00889
328 -0.3532 -0.00674
329 -0.3525 -0.00946
330 -0.3508 -0.01517
331 -0.3497 -0.01843
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333 -0.3457 -0.02760
334 -0.3424 -0.03221
335 -0.3362 -0.03545
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354 0.1784 -0.00000
355 0.1793 -0.00000
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361 0.5193 -0.00000
362 0.5458 -0.00000
363 0.5934 -0.00000
364 1.3655 0.00000
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366 1.6622 0.00000
367 1.6640 0.00000
368 1.6652 0.00000
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370 1.6682 0.00000
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380 2.1793 0.00000
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.80300
E6 (eV) : -19.9952
E8 (eV) : -17.8078
% E8 : 47.11
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 388979.15691387989.97844************ -471.33491 10.42267 164.29115
Hartree399061.60603398299.53840************ -282.90529 3.40293 162.41349
E(xc) -2990.09249 -2990.96316 -3009.23261 -0.75694 0.01995 -0.08777
Local ************************805711.89493 733.49928 -4.74097 -326.47419
n-local 309.03499 310.82923 246.32015 -0.50417 1.19782 -0.85040
augment 3335.61375 3336.50328 3450.26361 0.91239 -1.30942 0.11084
Kinetic 9853.87487 9857.22488 10169.11327 22.57945 -10.23509 2.40040
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.74675 -39.62272 -26.76213 -0.00100 0.02210 -0.03743
-------------------------------------------------------------------------------------
Total -67.24760 -67.63327 7.75493 1.48880 -1.22000 1.76610
in kB -34.83809 -35.03789 4.01749 0.77129 -0.63203 0.91494
external pressure = -21.95 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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0.703E+01 0.622E+01 -.263E+04 -.706E+01 -.623E+01 0.263E+04 0.292E-01 0.240E-01 0.986E+00 0.168E-03 -.271E-03 -.118E-02
0.179E+02 0.248E+02 -.262E+04 -.179E+02 -.250E+02 0.262E+04 0.104E+00 0.227E+00 0.109E+01 -.103E-03 0.985E-04 -.102E-02
0.107E+02 0.148E+02 -.261E+04 -.109E+02 -.148E+02 0.261E+04 0.232E+00 0.107E-01 0.113E+01 -.212E-03 0.309E-03 -.120E-02
-.211E+02 0.190E+02 -.262E+04 0.212E+02 -.190E+02 0.262E+04 -.233E-01 0.150E-01 0.102E+01 -.239E-03 0.147E-03 -.107E-02
-.754E+02 0.201E+02 -.254E+04 0.756E+02 -.201E+02 0.254E+04 -.141E+00 -.424E-02 0.882E+00 -.196E-03 0.235E-03 -.113E-02
-.111E+02 -.178E+02 -.263E+04 0.111E+02 0.177E+02 0.263E+04 -.382E-03 0.593E-01 0.998E+00 -.138E-03 -.478E-03 -.112E-02
-.520E+02 -.799E+02 -.252E+04 0.521E+02 0.798E+02 0.252E+04 -.783E-01 0.113E+00 0.710E-01 -.159E-03 -.308E-03 -.111E-02
-.597E+01 -.506E+02 -.261E+04 0.604E+01 0.506E+02 0.261E+04 -.839E-01 -.276E-01 0.987E+00 -.188E-03 -.529E-03 -.113E-02
-.270E+02 -.282E+02 -.261E+04 0.270E+02 0.282E+02 0.261E+04 0.279E-01 0.351E-03 0.101E+01 -.162E-03 -.290E-03 -.125E-02
-.226E+02 0.603E+02 -.274E+03 0.221E+02 -.585E+02 0.274E+03 -.727E+00 0.159E+01 0.275E+00 0.364E-05 0.356E-04 0.868E-04
-.455E+02 -.640E+02 -.253E+03 0.484E+02 0.679E+02 0.250E+03 -.280E+01 -.418E+01 0.390E+01 -.470E-05 -.156E-04 0.646E-04
-.374E+02 0.275E+02 -.314E+03 0.456E+02 -.301E+02 0.316E+03 -.769E+01 0.222E+01 -.242E+01 0.363E-04 0.119E-04 0.665E-04
0.260E+02 -.944E+02 -.326E+03 -.268E+02 0.104E+03 0.328E+03 0.371E+00 -.870E+01 -.228E+01 0.360E-04 -.107E-04 0.474E-04
-.247E+02 -.178E+02 -.160E+04 0.534E+01 0.919E+01 0.160E+04 0.198E+02 0.508E+01 -.722E+01 0.435E-04 0.794E-05 0.538E-03
0.177E+03 0.295E+02 -.183E+04 -.210E+03 -.574E+02 0.182E+04 0.318E+02 0.267E+02 0.127E+02 0.231E-03 0.529E-04 0.363E-03
-.313E+03 0.986E+02 -.160E+04 0.347E+03 -.110E+03 0.160E+04 -.357E+02 0.124E+02 0.602E+01 -.223E-03 0.609E-04 0.414E-03
0.200E+03 -.201E+03 -.165E+04 -.234E+03 0.227E+03 0.165E+04 0.344E+02 -.251E+02 -.322E+01 0.170E-03 -.193E-03 0.393E-03
-.824E+01 0.132E+03 -.171E+04 0.204E+01 -.146E+03 0.172E+04 0.723E+01 0.115E+02 -.113E+02 0.504E-04 -.159E-05 0.430E-03
-----------------------------------------------------------------------------------------------
-.469E+02 -.222E+02 0.186E+01 0.256E-12 0.256E-12 -.432E-11 0.469E+02 0.222E+02 -.172E+01 0.331E-03 -.764E-04 -.142E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02571 6.37466 0.02961 -0.005388 0.008553 -0.135971
9.63982 8.77462 0.02892 -0.002314 -0.002993 -0.152428
8.25429 6.37448 0.02998 0.003506 0.005845 -0.126357
6.86847 8.77516 0.02855 0.002513 0.007034 -0.151916
12.41146 3.97368 0.02974 -0.001139 -0.005228 -0.127249
11.02571 1.57362 0.02891 0.000231 0.002591 -0.141050
9.64007 3.97396 0.02883 0.000149 0.002356 -0.149552
2.71032 1.57357 0.02946 -0.005553 0.007981 -0.134091
15.18339 8.77523 0.02967 -0.000975 0.008875 -0.130276
13.79734 6.37469 0.02958 -0.005742 0.007377 -0.132619
12.41152 8.77477 0.02925 -0.004407 0.001875 -0.142085
5.48237 6.37453 0.02983 0.001581 0.004619 -0.125662
8.25437 1.57331 0.02914 0.002912 -0.003194 -0.140513
6.86854 3.97393 0.02991 0.004162 0.000852 -0.123179
5.48254 1.57347 0.02980 0.000185 -0.001097 -0.127526
4.09649 3.97393 0.02930 -0.001476 -0.000078 -0.137386
12.41154 7.17367 2.30625 -0.003548 -0.015698 0.091709
11.02613 4.77388 2.30580 0.009672 -0.007637 0.081481
9.64005 7.17424 2.30741 0.000941 -0.004179 0.116772
13.79943 4.77371 2.30868 0.029586 -0.012465 0.133517
11.02523 9.57433 2.30616 -0.011165 -0.009815 0.087945
4.09686 2.37495 2.30814 0.007967 0.020336 0.132693
8.25470 9.57470 2.30527 0.010184 0.005878 0.064495
12.41421 2.37495 2.30861 0.057011 0.024022 0.144146
8.25337 4.77442 2.30667 -0.013747 0.006661 0.102033
6.86801 7.17384 2.30704 -0.000722 -0.013081 0.107448
5.48123 4.77377 2.30918 -0.015816 -0.006507 0.132223
15.18363 7.17213 2.30733 0.003890 -0.039066 0.103309
9.64020 2.37332 2.30600 0.008121 -0.007414 0.091536
13.79761 9.57460 2.30647 0.000649 -0.004146 0.100830
6.86639 2.37435 2.30738 -0.034421 0.010361 0.108850
16.56947 9.57354 2.30654 0.008088 -0.023574 0.097613
5.47924 3.17025 4.57120 0.008761 -0.000874 0.022876
4.09918 5.56650 4.57292 -0.015783 0.024958 -0.063258
2.71976 3.17172 4.57617 0.044477 0.004417 0.120500
12.41029 5.56648 4.55805 -0.008767 -0.005769 0.047861
6.87190 0.76902 4.55728 0.002902 0.007304 0.079379
11.02659 7.96769 4.55892 0.000493 0.006451 0.052238
4.09613 0.76533 4.55792 0.007805 -0.000842 0.055868
13.79887 7.96975 4.55531 0.002192 0.013492 0.046224
9.63944 5.56481 4.56105 -0.001039 -0.009764 0.067982
8.25690 3.16631 4.55467 0.005081 -0.017572 0.063158
6.86843 5.56916 4.56709 0.026930 -0.030169 0.008432
11.02681 3.16552 4.55738 -0.002020 0.009237 0.068667
8.25321 7.96863 4.55856 0.000912 0.008295 0.048000
1.32251 0.76849 4.55499 0.007189 0.002280 0.065558
5.48104 7.96783 4.56081 0.006552 0.020420 0.034602
9.64069 0.76907 4.56107 -0.015994 0.004687 0.075971
6.89085 3.94969 6.85038 -0.026531 -0.020886 -0.083102
5.48594 1.54258 6.85491 -0.018742 0.042623 0.021579
4.08897 3.95438 6.88861 0.003416 0.155706 -0.069159
8.25750 1.55747 6.87497 0.007185 0.043566 0.133191
5.49039 6.38132 6.85664 0.093626 0.069482 -0.283152
15.17959 8.76837 6.85887 0.017683 -0.018376 0.021286
13.77975 6.37256 6.84842 -0.001567 0.025254 -0.102386
12.41035 8.76052 6.86062 0.003798 0.014529 -0.017822
2.70508 1.54572 6.85653 0.013995 0.020870 0.024711
12.39843 3.95977 6.85876 0.014752 0.008066 0.013419
11.02662 1.55885 6.86315 -0.005358 0.001322 -0.028946
9.64655 3.95858 6.87207 -0.014196 0.001960 0.054189
9.64096 8.75611 6.86181 -0.004911 -0.000667 -0.017117
8.26652 6.36354 6.87232 -0.046144 -0.031586 0.132688
6.87317 8.76397 6.85945 -0.008922 -0.015970 0.000202
11.02387 6.36086 6.86425 -0.015145 -0.004169 -0.021176
7.92285 3.38672 9.35757 -1.222279 3.390841 -0.057845
7.81923 5.31669 9.10477 0.073868 -0.276612 0.600163
5.47667 4.60553 9.41993 0.598057 -0.342087 0.053374
4.55355 5.77177 9.37420 -0.454629 1.349420 0.208266
7.34793 4.63501 9.72090 0.449684 -3.503841 -5.308109
4.57710 4.84869 9.13985 -0.437044 -1.262536 0.066584
8.90574 3.93388 11.17070 -0.964288 1.423425 1.773597
6.33363 5.28959 11.53623 0.806710 1.329065 1.440894
7.42631 4.28761 11.45496 1.022356 -2.404993 1.131875
-----------------------------------------------------------------------------------
total drift: 0.000559 -0.000515 0.000751
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -450.6879745216 eV
energy without entropy= -450.6873056604 energy(sigma->0) = -450.68775157
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.202 7.795
4 0.376 0.216 7.203 7.795
5 0.376 0.216 7.203 7.795
6 0.376 0.215 7.205 7.796
7 0.376 0.216 7.203 7.795
8 0.376 0.216 7.203 7.795
9 0.376 0.216 7.204 7.796
10 0.376 0.216 7.203 7.795
11 0.376 0.216 7.203 7.795
12 0.376 0.216 7.203 7.795
13 0.376 0.216 7.204 7.796
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.795
16 0.376 0.216 7.203 7.795
17 0.367 0.276 7.197 7.841
18 0.367 0.276 7.199 7.841
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.199 7.840
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.841
24 0.366 0.276 7.198 7.840
25 0.366 0.276 7.198 7.840
26 0.367 0.275 7.199 7.841
27 0.366 0.275 7.199 7.840
28 0.366 0.275 7.199 7.841
29 0.367 0.276 7.196 7.839
30 0.367 0.276 7.197 7.840
31 0.366 0.275 7.199 7.841
32 0.367 0.276 7.197 7.840
33 0.365 0.273 7.196 7.834
34 0.365 0.272 7.200 7.837
35 0.366 0.275 7.190 7.830
36 0.366 0.274 7.197 7.837
37 0.365 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.198 7.837
41 0.365 0.272 7.198 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.273 7.198 7.837
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.200 7.838
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.195 7.835
48 0.366 0.273 7.199 7.838
49 0.371 0.217 7.218 7.807
50 0.375 0.213 7.206 7.794
51 0.352 0.216 7.198 7.766
52 0.374 0.216 7.201 7.792
53 0.368 0.212 7.222 7.802
54 0.375 0.215 7.203 7.793
55 0.375 0.213 7.212 7.800
56 0.376 0.216 7.200 7.792
57 0.375 0.213 7.204 7.792
58 0.375 0.213 7.205 7.793
59 0.375 0.214 7.202 7.791
60 0.374 0.217 7.203 7.794
61 0.376 0.215 7.201 7.792
62 0.380 0.220 7.207 7.806
63 0.376 0.215 7.201 7.792
64 0.376 0.215 7.201 7.792
65 0.687 0.180 0.082 0.949
66 1.066 0.575 0.301 1.942
67 1.175 0.689 0.363 2.227
68 1.203 0.672 0.378 2.253
69 0.154 0.626 0.000 0.780
70 0.147 0.643 0.000 0.790
71 0.156 0.617 0.000 0.773
72 0.156 0.623 0.000 0.779
73 0.527 0.649 0.114 1.291
--------------------------------------------------
tot 28.97 20.95 462.10 512.03
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): 6571.330
User time (sec): 5540.077
System time (sec): 1031.253
Elapsed time (sec): 6584.867
Maximum memory used (kb): 211180.
Average memory used (kb): N/A
Minor page faults: 523446
Major page faults: 9
Voluntary context switches: 4054