iterations/neb0_image02_iter11_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 22:15:17
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
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 2.79 21 2.79
19 2.79
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 2.79 26 2.79
19 2.79
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 2.79 32 2.79
26 2.79
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 2.79 24 2.79
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 2.79 32 2.79
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 2.79 29 2.79
25 2.79
8 0.162 0.164 0.001- 4 2.77 5 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.79
22 2.79
9 0.912 0.914 0.001- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.79 30 2.79
28 2.79
10 0.912 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
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 2.79 30 2.79
17 2.79
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 2.79 26 2.79
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 2.79 30 2.79
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 2.79 31 2.79
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 2.79 21 2.79
22 2.79
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 2.79 20 2.79
27 2.79
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 2.79 1 2.79 11 2.79
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 2.79 1 2.79 7 2.79
19 0.496 0.747 0.080- 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 2.79 1 2.79 2 2.79
20 0.996 0.497 0.080- 36 2.76 34 2.77 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77
35 2.78 16 2.79 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 2.79 2 2.79 11 2.79
22 0.246 0.247 0.080- 39 2.76 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 2.79 15 2.79 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 8 2.79 2 2.79 4 2.79
24 0.996 0.247 0.080- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.78
35 2.78 5 2.79 8 2.79 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 2.79 3 2.79 7 2.79
26 0.246 0.747 0.079- 45 2.76 47 2.76 25 2.77 43 2.77 32 2.77 28 2.77 27 2.77 19 2.77
23 2.77 12 2.79 3 2.79 4 2.79
27 0.246 0.497 0.080- 43 2.76 34 2.77 20 2.77 28 2.77 22 2.77 31 2.77 33 2.77 26 2.77
25 2.77 16 2.79 12 2.79 14 2.79
28 0.996 0.747 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 34 2.77
30 2.77 12 2.79 10 2.79 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 2.79 13 2.79 7 2.79
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 2.79 11 2.79 13 2.79
31 0.496 0.247 0.080- 42 2.76 37 2.76 22 2.77 33 2.77 27 2.77 25 2.77 21 2.77 30 2.77
29 2.77 15 2.79 14 2.79 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 2.79 4 2.79 6 2.79
33 0.329 0.330 0.157- 35 2.76 34 2.77 22 2.77 31 2.77 27 2.77 43 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 27 2.77 33 2.77 20 2.77 43 2.77 47 2.77 28 2.77 40 2.77
36 2.78 55 2.79 53 2.79 51 2.82
35 0.080 0.330 0.158- 33 2.76 34 2.76 22 2.77 39 2.77 36 2.77 20 2.78 24 2.78 46 2.78
44 2.78 58 2.79 51 2.80 57 2.80
36 0.829 0.580 0.157- 20 2.76 18 2.76 17 2.77 41 2.77 44 2.77 38 2.77 35 2.77 34 2.78
40 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 2.76 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.830 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 19 2.77 42 2.77 43 2.77 36 2.77 44 2.77 38 2.77
45 2.78 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 2.77
33 2.78 49 2.78 60 2.82 52 2.82
43 0.330 0.580 0.157- 27 2.76 25 2.77 34 2.77 26 2.77 41 2.77 45 2.77 47 2.77 33 2.77
42 2.77 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 59 2.81 60 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 2.78 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 2.79 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 46 2.77
48 2.77 53 2.79 54 2.80 63 2.80
48 0.829 0.080 0.157- 30 2.76 32 2.76 29 2.77 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77
47 2.77 59 2.80 54 2.80 52 2.81
49 0.416 0.411 0.236- 52 2.75 65 2.76 60 2.76 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 2.76 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 2.75 54 2.76 59 2.77 50 2.77 60 2.77 56 2.77 48 2.81 37 2.81
42 2.82
53 0.163 0.665 0.236- 63 2.75 68 2.76 54 2.77 62 2.77 47 2.79 43 2.79 34 2.79 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 40 2.79 34 2.79
53 2.80
56 0.663 0.912 0.236- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.80
37 2.81
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 2.79 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 2.79
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 2.47 64 2.76 61 2.76 60 2.77 53 2.77 63 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 0.536 0.355 0.322- 69 1.36 66 1.95 49 2.76
66 0.429 0.556 0.313- 69 1.08 65 1.95 62 2.47
67 0.256 0.479 0.324- 70 0.99 68 1.52
68 0.109 0.603 0.323- 70 0.98 67 1.52 53 2.76
69 0.422 0.478 0.333- 66 1.08 65 1.36
70 0.160 0.504 0.315- 68 0.98 67 0.99
71 0.604 0.408 0.385-
72 0.292 0.554 0.398-
73 0.447 0.443 0.395-
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)
0.662486500 0.663916500 0.000952300
0.412513310 0.913858200 0.000921100
0.412535670 0.663892090 0.000969430
0.162519790 0.913931110 0.000905840
0.912515140 0.413835740 0.000958900
0.912505590 0.163879880 0.000922280
0.662534310 0.413873420 0.000918000
0.162483150 0.163874240 0.000946450
0.912486890 0.913940180 0.000955970
0.912474150 0.663920260 0.000952040
0.662500230 0.913879050 0.000936510
0.162508880 0.663899250 0.000963480
0.662571760 0.163837470 0.000932150
0.412559740 0.413868960 0.000966560
0.412548760 0.163858560 0.000961570
0.162522000 0.413869650 0.000939180
0.745894030 0.747097730 0.079452770
0.745908330 0.497177510 0.079432490
0.495882390 0.747175910 0.079504940
0.996102000 0.497154720 0.079560610
0.495822160 0.997136050 0.079448190
0.245814440 0.247374520 0.079537890
0.245935800 0.997188260 0.079408050
0.996069680 0.247375730 0.079559160
0.495748210 0.497252670 0.079471590
0.245873870 0.747120860 0.079488140
0.245744950 0.497164360 0.079582380
0.996039850 0.746890950 0.079500100
0.745911450 0.247154360 0.079441930
0.745881630 0.997172280 0.079463030
0.495596300 0.247293950 0.079502940
0.995970470 0.997028790 0.079465540
0.329099010 0.330163600 0.157345880
0.079791050 0.579774170 0.157367750
0.080182760 0.330327480 0.157567200
0.829466900 0.579728000 0.156912260
0.579748660 0.080087490 0.156897020
0.579613340 0.829826930 0.156944210
0.329586590 0.079694060 0.156909950
0.829561620 0.830039880 0.156818390
0.579640710 0.579539120 0.157024830
0.579854070 0.329738020 0.156794630
0.329518770 0.579953530 0.157218030
0.829693740 0.329687700 0.156899190
0.329410940 0.829936830 0.156926630
0.079248450 0.080021140 0.156814530
0.079426810 0.829841330 0.157010260
0.829453790 0.080091820 0.157029170
0.415874890 0.411288270 0.235821270
0.414397670 0.160696730 0.235963780
0.162752940 0.412021770 0.237066870
0.663628290 0.162286640 0.236729400
0.162949230 0.664718290 0.235891760
0.912559730 0.913166250 0.236100070
0.910981660 0.663716320 0.235685830
0.663137540 0.912393680 0.236143030
0.163470840 0.160999970 0.236022180
0.912091580 0.412399670 0.236093750
0.913366740 0.162333670 0.236225160
0.663878680 0.412270420 0.236582000
0.413582580 0.911929130 0.236187610
0.414153340 0.662736900 0.236573060
0.163527870 0.912712130 0.236112680
0.663039040 0.662465730 0.236268510
0.536474290 0.355498390 0.321855140
0.429151160 0.556281100 0.312651300
0.255750310 0.479159340 0.324340720
0.108958490 0.603110400 0.322729390
0.421615590 0.478433740 0.332515630
0.159932030 0.504469020 0.314617950
0.604166450 0.408365610 0.385143490
0.291686680 0.554127930 0.397903030
0.447277880 0.443394000 0.395156340
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)
0.66248650 0.66391650 0.00095230
0.41251331 0.91385820 0.00092110
0.41253567 0.66389209 0.00096943
0.16251979 0.91393111 0.00090584
0.91251514 0.41383574 0.00095890
0.91250559 0.16387988 0.00092228
0.66253431 0.41387342 0.00091800
0.16248315 0.16387424 0.00094645
0.91248689 0.91394018 0.00095597
0.91247415 0.66392026 0.00095204
0.66250023 0.91387905 0.00093651
0.16250888 0.66389925 0.00096348
0.66257176 0.16383747 0.00093215
0.41255974 0.41386896 0.00096656
0.41254876 0.16385856 0.00096157
0.16252200 0.41386965 0.00093918
0.74589403 0.74709773 0.07945277
0.74590833 0.49717751 0.07943249
0.49588239 0.74717591 0.07950494
0.99610200 0.49715472 0.07956061
0.49582216 0.99713605 0.07944819
0.24581444 0.24737452 0.07953789
0.24593580 0.99718826 0.07940805
0.99606968 0.24737573 0.07955916
0.49574821 0.49725267 0.07947159
0.24587387 0.74712086 0.07948814
0.24574495 0.49716436 0.07958238
0.99603985 0.74689095 0.07950010
0.74591145 0.24715436 0.07944193
0.74588163 0.99717228 0.07946303
0.49559630 0.24729395 0.07950294
0.99597047 0.99702879 0.07946554
0.32909901 0.33016360 0.15734588
0.07979105 0.57977417 0.15736775
0.08018276 0.33032748 0.15756720
0.82946690 0.57972800 0.15691226
0.57974866 0.08008749 0.15689702
0.57961334 0.82982693 0.15694421
0.32958659 0.07969406 0.15690995
0.82956162 0.83003988 0.15681839
0.57964071 0.57953912 0.15702483
0.57985407 0.32973802 0.15679463
0.32951877 0.57995353 0.15721803
0.82969374 0.32968770 0.15689919
0.32941094 0.82993683 0.15692663
0.07924845 0.08002114 0.15681453
0.07942681 0.82984133 0.15701026
0.82945379 0.08009182 0.15702917
0.41587489 0.41128827 0.23582127
0.41439767 0.16069673 0.23596378
0.16275294 0.41202177 0.23706687
0.66362829 0.16228664 0.23672940
0.16294923 0.66471829 0.23589176
0.91255973 0.91316625 0.23610007
0.91098166 0.66371632 0.23568583
0.66313754 0.91239368 0.23614303
0.16347084 0.16099997 0.23602218
0.91209158 0.41239967 0.23609375
0.91336674 0.16233367 0.23622516
0.66387868 0.41227042 0.23658200
0.41358258 0.91192913 0.23618761
0.41415334 0.66273690 0.23657306
0.16352787 0.91271213 0.23611268
0.66303904 0.66246573 0.23626851
0.53647429 0.35549839 0.32185514
0.42915116 0.55628110 0.31265130
0.25575031 0.47915934 0.32434072
0.10895849 0.60311040 0.32272939
0.42161559 0.47843374 0.33251563
0.15993203 0.50446902 0.31461795
0.60416645 0.40836561 0.38514349
0.29168668 0.55412793 0.39790303
0.44727788 0.44339400 0.39515634
position of ions in cartesian coordinates (Angst):
11.02530861 6.37461855 0.02766661
9.63942020 8.77444292 0.02676018
8.25399362 6.37438417 0.02816428
6.86817140 8.77514297 0.02631684
12.41104092 3.97345899 0.02785836
11.02531738 1.57349866 0.02679446
9.63973752 3.97382077 0.02667011
2.70986287 1.57344451 0.02749665
15.18303137 8.77523005 0.02777323
13.79691735 6.37465465 0.02765906
12.41111558 8.77464311 0.02720787
5.48201148 6.37445292 0.02799142
8.25409109 1.57309146 0.02708121
6.86826991 3.97377795 0.02808090
5.48222818 1.57329395 0.02793593
4.09613050 3.97378458 0.02728544
12.41115043 7.17328617 2.30829456
11.02588888 4.77366804 2.30770538
9.63972995 7.17403682 2.30981023
13.79963457 4.77344922 2.31142758
11.02470357 9.57403824 2.30816150
4.09662807 2.37517550 2.31076751
8.25452809 9.57453954 2.30699534
12.41463905 2.37518712 2.31138545
8.25280548 4.77438969 2.30884133
6.86760551 7.17350825 2.30932215
5.48055497 4.77354178 2.31206005
15.18334567 7.17130076 2.30966962
9.63993280 2.37306162 2.30797964
13.79728857 9.57438610 2.30859264
6.86548775 2.37440190 2.30975212
16.56920291 9.57300838 2.30866556
5.47893278 3.17007788 4.57127725
4.09858410 5.56672289 4.57191262
2.72013185 3.17165138 4.57770713
12.40990880 5.56627959 4.55867954
6.87157594 0.76896296 4.55823678
11.02621831 7.96761361 4.55960776
4.09587331 0.76518543 4.55861243
13.79855019 7.96965825 4.55595239
9.63906395 5.56446605 4.56194997
8.25666969 3.16599165 4.55526210
6.86828445 5.56844502 4.56756289
11.02633800 3.16550850 4.55829982
8.25285872 7.96866882 4.55909702
1.32221272 0.76832590 4.55584025
5.48078046 7.96775187 4.56152668
9.64005557 0.76900454 4.56207606
6.89071872 3.94899936 6.85117656
5.48519941 1.54293553 6.85531682
4.08844728 3.95604209 6.88736425
8.25720778 1.55820111 6.87755993
5.49143390 6.38231696 6.85322447
15.17954870 8.76779913 6.85927638
13.77923973 6.37269651 6.84724171
12.40994730 8.76038128 6.86052447
2.70487992 1.54584710 6.85701348
12.39838417 3.95967051 6.85909277
11.02629353 1.55865267 6.86291054
9.64575626 3.95842951 6.87327761
9.64058138 8.75592088 6.86181963
8.26552483 6.36329258 6.87301788
6.87259052 8.76343888 6.85964273
11.02339230 6.36068893 6.86416997
7.91852375 3.41333079 9.35066795
7.84167181 5.34115332 9.08327421
5.49167348 4.60066592 9.42288005
4.55132378 5.79078656 9.37606703
7.32658280 4.59369905 9.66038090
4.56964879 4.84367774 9.14041013
8.96208667 3.92093733 11.18934714
6.30568098 5.32047958 11.56004254
7.41685700 4.25726370 11.48024458
--------------------------------------------------------------------------------------------------------
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 4652 (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 : 8984
total energy-change (2. order) : 0.4220967E+04 (-0.2537481E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14403.762033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005153 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742415
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403711.74845858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24607188
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00441224
eigenvalues EBANDS = 2484.74709905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.96696863 eV
energy without entropy = 4220.97138086 energy(sigma->0) = 4220.96843937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4322039E+04 (-0.3917197E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14403.762033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005153 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742415
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403711.74845858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24607188
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00062705
eigenvalues EBANDS = -1837.29545563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07180088 eV
energy without entropy = -101.07117382 energy(sigma->0) = -101.07159186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3229046E+03 (-0.3012270E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14403.762033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005153 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742415
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403711.74845858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24607188
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01099288
eigenvalues EBANDS = -2160.21163802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.97636333 eV
energy without entropy = -423.98735621 energy(sigma->0) = -423.98002762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8730609E+01 (-0.8615976E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14403.762033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005153 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742415
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403711.74845858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24607188
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01261747
eigenvalues EBANDS = -2168.94387118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.70697189 eV
energy without entropy = -432.71958936 energy(sigma->0) = -432.71117771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2924605E+00 (-0.2917912E+00)
number of electron 674.0000013 magnetization 69.8825849
augmentation part 188.1308105 magnetization 53.4655182
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14403.762033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97715E+01 rms(broyden)= 0.97711E+01
rms(prec ) = 0.98541E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742415
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403711.74845858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24607188
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01265966
eigenvalues EBANDS = -2169.23637389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.99943241 eV
energy without entropy = -433.01209207 energy(sigma->0) = -433.00365230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9653
total energy-change (2. order) : 0.3268400E+02 (-0.1039341E+02)
number of electron 674.0000014 magnetization 68.0384061
augmentation part 200.7350163 magnetization 52.9091987
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.310448 electrons x Angstroem
Tr[quadrupol] -14388.240228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.050239 eV
added-field ion interaction 15.056156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83120E+01 rms(broyden)= 0.83105E+01
rms(prec ) = 0.93798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6995
0.6995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.65818782
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -402804.79144723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20304822
PAW double counting = 51861.77761096 -50153.86324558
entropy T*S EENTRO = 0.00800195
eigenvalues EBANDS = -2972.52490646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.31542966 eV
energy without entropy = -400.32343160 energy(sigma->0) = -400.31809697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.4581487E+03 (-0.4334110E+02)
number of electron 674.0000012 magnetization 66.7848694
augmentation part 181.2941260 magnetization 49.1436539
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -7.513281 electrons x Angstroem
Tr[quadrupol] -14402.927625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.651419 eV
added-field ion interaction -310.489618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15553E+02 rms(broyden)= 0.15552E+02
rms(prec ) = 0.21412E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4610
0.8194 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1041.51123424
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403709.03189204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.76086341
PAW double counting = 54332.47878062 -52643.57362116
entropy T*S EENTRO = -0.00245121
eigenvalues EBANDS = -2172.82432644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -858.46409192 eV
energy without entropy = -858.46164071 energy(sigma->0) = -858.46327485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9962
total energy-change (2. order) : 0.3778014E+03 (-0.9427309E+01)
number of electron 674.0000013 magnetization 63.1334361
augmentation part 193.9261886 magnetization 51.3455286
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.320394 electrons x Angstroem
Tr[quadrupol] -14412.790125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003003 eV
added-field ion interaction -10.372616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90696E+01 rms(broyden)= 0.90693E+01
rms(prec ) = 0.10141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5465
1.2208 0.2734 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.27665166
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403672.41127681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38410272
PAW double counting = 55843.29277079 -54174.30680464
entropy T*S EENTRO = 0.00459739
eigenvalues EBANDS = -2112.12009140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -480.66272963 eV
energy without entropy = -480.66732702 energy(sigma->0) = -480.66426210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10287
total energy-change (2. order) : 0.1089261E+02 (-0.6906238E+01)
number of electron 674.0000014 magnetization 59.5787911
augmentation part 198.4435820 magnetization 46.1783027
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.429819 electrons x Angstroem
Tr[quadrupol] -14391.343107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.172721 eV
added-field ion interaction -85.914069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81687E+01 rms(broyden)= 0.81685E+01
rms(prec ) = 0.11219E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7238
1.9073 0.5821 0.2974 0.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1267.56548061
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.95626191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.68602490
PAW double counting = 59539.57462232 -57908.78335939
entropy T*S EENTRO = -0.00347208
eigenvalues EBANDS = -2660.07047583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -469.77012072 eV
energy without entropy = -469.76664863 energy(sigma->0) = -469.76896336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) : 0.7738516E+02 (-0.3409469E+01)
number of electron 674.0000014 magnetization 58.2576418
augmentation part 198.2032416 magnetization 42.8744675
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -3.274105 electrons x Angstroem
Tr[quadrupol] -14427.090216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.313605 eV
added-field ion interaction -135.303797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45683E+01 rms(broyden)= 0.45682E+01
rms(prec ) = 0.62232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6861
1.8137 0.6258 0.6258 0.2541 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1218.03486835
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403853.70821691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.05329205
PAW double counting = 62004.16015281 -60381.27310372
entropy T*S EENTRO = 0.01314357
eigenvalues EBANDS = -1684.88241274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.38495593 eV
energy without entropy = -392.39809950 energy(sigma->0) = -392.38933712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) : 0.1708181E+02 (-0.4426159E+01)
number of electron 674.0000013 magnetization 56.8540719
augmentation part 199.4552913 magnetization 39.4238914
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -3.157475 electrons x Angstroem
Tr[quadrupol] -14430.583566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.291661 eV
added-field ion interaction -92.801322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36225E+01 rms(broyden)= 0.36222E+01
rms(prec ) = 0.43264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
1.8574 0.7595 0.7595 0.1106 0.3172 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1260.55928790
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403807.63001364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.30651934
PAW double counting = 61893.86027547 -60268.07800285
entropy T*S EENTRO = -0.03455720
eigenvalues EBANDS = -1760.50397931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.30314962 eV
energy without entropy = -375.26859243 energy(sigma->0) = -375.29163056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) : 0.2578140E+01 (-0.1132999E+01)
number of electron 674.0000014 magnetization 56.0912712
augmentation part 201.1424157 magnetization 40.4364340
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.277153 electrons x Angstroem
Tr[quadrupol] -14426.885984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047718 eV
added-field ion interaction -52.778915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37673E+01 rms(broyden)= 0.37669E+01
rms(prec ) = 0.47610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6235
2.0526 0.6697 0.6697 0.1105 0.3571 0.2526 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.82563815
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403654.38608831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.16158398
PAW double counting = 61924.82191513 -60301.72802817
entropy T*S EENTRO = -0.00155212
eigenvalues EBANDS = -1946.63579855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.72500924 eV
energy without entropy = -372.72345712 energy(sigma->0) = -372.72449186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) : 0.3700983E+01 (-0.3733919E+00)
number of electron 674.0000014 magnetization 55.1203852
augmentation part 201.1384518 magnetization 38.8927081
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.843491 electrons x Angstroem
Tr[quadrupol] -14422.517059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020814 eV
added-field ion interaction -42.407567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27868E+01 rms(broyden)= 0.27868E+01
rms(prec ) = 0.34786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6067
2.0777 0.5924 0.5924 0.4825 0.4825 0.1105 0.2577 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.22389012
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403577.41039857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.76151216
PAW double counting = 62218.41863811 -60599.13308116
entropy T*S EENTRO = 0.00880763
eigenvalues EBANDS = -2024.11071482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.02402587 eV
energy without entropy = -369.03283350 energy(sigma->0) = -369.02696175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10520
total energy-change (2. order) : 0.9255592E+00 (-0.4615351E+00)
number of electron 674.0000014 magnetization 54.4385242
augmentation part 201.0441905 magnetization 38.0467808
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.355223 electrons x Angstroem
Tr[quadrupol] -14415.831659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003691 eV
added-field ion interaction -16.799438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16727E+01 rms(broyden)= 0.16727E+01
rms(prec ) = 0.19865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6092
2.0715 0.6029 0.6029 0.5846 0.5846 0.1105 0.4157 0.2552 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.84914112
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403446.79734645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05561291
PAW double counting = 62065.43395432 -60446.35591186
entropy T*S EENTRO = 0.00158871
eigenvalues EBANDS = -2176.50282613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.09846672 eV
energy without entropy = -368.10005543 energy(sigma->0) = -368.09899629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) :-0.2729629E+01 (-0.1358148E+00)
number of electron 674.0000014 magnetization 53.0983290
augmentation part 200.9002399 magnetization 36.7424131
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.131540 electrons x Angstroem
Tr[quadrupol] -14412.571773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000506 eV
added-field ion interaction -5.435928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13734E+01 rms(broyden)= 0.13733E+01
rms(prec ) = 0.15343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
2.0619 0.7592 0.7592 0.5682 0.5682 0.4922 0.1105 0.2691 0.2691 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.21583641
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403385.57026027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.88037040
PAW double counting = 61948.66137291 -60329.56082893
entropy T*S EENTRO = -0.00216725
eigenvalues EBANDS = -2248.66973997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.82809604 eV
energy without entropy = -370.82592879 energy(sigma->0) = -370.82737363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10676
total energy-change (2. order) :-0.3190168E+01 (-0.1272772E+00)
number of electron 674.0000014 magnetization 51.1840545
augmentation part 200.7255652 magnetization 35.1454316
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.173265 electrons x Angstroem
Tr[quadrupol] -14407.436786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000878 eV
added-field ion interaction 11.812855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10842E+01 rms(broyden)= 0.10841E+01
rms(prec ) = 0.11269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6550
2.0245 1.0329 1.0329 0.5964 0.5964 0.6266 0.4630 0.1105 0.2515 0.2515
0.2191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.46424790
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403294.75861499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.83062887
PAW double counting = 61783.42008196 -60164.40853649
entropy T*S EENTRO = 0.00031295
eigenvalues EBANDS = -2356.78370491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.01826404 eV
energy without entropy = -374.01857699 energy(sigma->0) = -374.01836836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10854
total energy-change (2. order) :-0.4711764E+01 (-0.1208750E+00)
number of electron 674.0000014 magnetization 48.5079169
augmentation part 200.5409331 magnetization 32.8663729
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.359858 electrons x Angstroem
Tr[quadrupol] -14403.571568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003788 eV
added-field ion interaction 27.755400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11020E+01 rms(broyden)= 0.11020E+01
rms(prec ) = 0.12104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
2.0397 1.1978 1.1978 0.7743 0.6295 0.6295 0.1105 0.3945 0.3945 0.2589
0.2589 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.40388258
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403223.64332119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42140491
PAW double counting = 61597.35453147 -59977.61439253
entropy T*S EENTRO = -0.00196551
eigenvalues EBANDS = -2445.86748892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.73002853 eV
energy without entropy = -378.72806303 energy(sigma->0) = -378.72937336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11521
total energy-change (2. order) :-0.5944132E+01 (-0.1636478E+00)
number of electron 674.0000014 magnetization 46.3319967
augmentation part 200.4000486 magnetization 31.6505108
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.629420 electrons x Angstroem
Tr[quadrupol] -14399.340099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011590 eV
added-field ion interaction 50.424380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12256E+01 rms(broyden)= 0.12255E+01
rms(prec ) = 0.14749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
2.0085 1.2306 1.2306 0.9842 0.6698 0.6698 0.5125 0.5125 0.1105 0.2558
0.2558 0.2438 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.06506138
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403142.09277070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.46638712
PAW double counting = 61481.48326699 -59861.70913691
entropy T*S EENTRO = -0.01336713
eigenvalues EBANDS = -2552.09092147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.67416006 eV
energy without entropy = -384.66079293 energy(sigma->0) = -384.66970435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10819
total energy-change (2. order) :-0.2249001E+01 (-0.8993401E-01)
number of electron 674.0000014 magnetization 44.5747589
augmentation part 200.3052344 magnetization 30.3588467
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.775169 electrons x Angstroem
Tr[quadrupol] -14398.001667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017579 eV
added-field ion interaction 59.787823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10141E+01 rms(broyden)= 0.10140E+01
rms(prec ) = 0.12295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6822
1.9428 1.2977 1.1354 1.1354 0.6942 0.6942 0.6009 0.6009 0.1105 0.3823
0.2527 0.2527 0.2534 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.42251519
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403118.92868498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.18580404
PAW double counting = 61390.16940667 -59769.69016636
entropy T*S EENTRO = -0.01412938
eigenvalues EBANDS = -2586.28522646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.92316063 eV
energy without entropy = -386.90903125 energy(sigma->0) = -386.91845084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10754
total energy-change (2. order) :-0.2368655E+01 (-0.5882015E-01)
number of electron 674.0000014 magnetization 42.5229183
augmentation part 200.2307165 magnetization 29.0827298
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.869819 electrons x Angstroem
Tr[quadrupol] -14397.773645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022134 eV
added-field ion interaction 64.492895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88734E+00 rms(broyden)= 0.88732E+00
rms(prec ) = 0.10398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6954
1.8667 1.8667 1.0937 1.0937 0.7667 0.7667 0.6092 0.6092 0.1105 0.3823
0.3243 0.2566 0.2566 0.2317 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.12303200
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403115.30930228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.42251858
PAW double counting = 61328.63187281 -59707.75761789
entropy T*S EENTRO = -0.00635839
eigenvalues EBANDS = -2595.61328084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.29181536 eV
energy without entropy = -389.28545697 energy(sigma->0) = -389.28969590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10967
total energy-change (2. order) :-0.2651743E+01 (-0.4555637E-01)
number of electron 674.0000014 magnetization 40.1220155
augmentation part 200.2186561 magnetization 27.3883148
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.975764 electrons x Angstroem
Tr[quadrupol] -14397.286255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027854 eV
added-field ion interaction 72.348151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81058E+00 rms(broyden)= 0.81057E+00
rms(prec ) = 0.93622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
2.1215 2.1215 1.1213 1.1213 0.7706 0.7706 0.6123 0.6123 0.4349 0.4349
0.1105 0.2543 0.2543 0.2491 0.2343 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.97256763
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403102.18024965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.25872737
PAW double counting = 61266.60673883 -59645.69411173
entropy T*S EENTRO = -0.00444747
eigenvalues EBANDS = -2617.12010405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.94355842 eV
energy without entropy = -391.93911095 energy(sigma->0) = -391.94207593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) :-0.2541387E+01 (-0.5696431E-01)
number of electron 674.0000014 magnetization 36.5524324
augmentation part 200.1898896 magnetization 24.6808212
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.023319 electrons x Angstroem
Tr[quadrupol] -14397.064149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030635 eV
added-field ion interaction 69.767789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68967E+00 rms(broyden)= 0.68965E+00
rms(prec ) = 0.75492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7587
2.5231 2.5231 1.1774 1.1774 0.6361 0.6361 0.7401 0.7401 0.5777 0.5694
0.1105 0.3325 0.2543 0.2543 0.2472 0.2029 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.38942520
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403101.81234539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.22859125
PAW double counting = 61178.49627040 -59557.13474870
entropy T*S EENTRO = -0.00627364
eigenvalues EBANDS = -2615.86318557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.48494579 eV
energy without entropy = -394.47867215 energy(sigma->0) = -394.48285458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12106
total energy-change (2. order) :-0.3608599E+01 (-0.9290208E-01)
number of electron 674.0000014 magnetization 31.9111330
augmentation part 200.1579095 magnetization 21.1725733
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.096107 electrons x Angstroem
Tr[quadrupol] -14395.906868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035148 eV
added-field ion interaction 64.919261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63978E+00 rms(broyden)= 0.63977E+00
rms(prec ) = 0.67749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
3.6447 2.4310 1.2666 1.2666 0.8121 0.8121 0.6416 0.6416 0.6879 0.5182
0.4320 0.1105 0.2538 0.2538 0.2754 0.2463 0.1974 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.53638375
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403087.03104150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.55188306
PAW double counting = 61056.17910770 -59434.18508878
entropy T*S EENTRO = -0.01056373
eigenvalues EBANDS = -2627.35154594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.09354478 eV
energy without entropy = -398.08298105 energy(sigma->0) = -398.09002354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12537
total energy-change (2. order) :-0.4089670E+01 (-0.1347870E+00)
number of electron 674.0000014 magnetization 27.3390851
augmentation part 200.0856084 magnetization 17.9867610
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.125167 electrons x Angstroem
Tr[quadrupol] -14394.959197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037037 eV
added-field ion interaction 56.569195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55869E+00 rms(broyden)= 0.55867E+00
rms(prec ) = 0.57796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8671
4.7563 2.3328 1.3081 1.3081 0.9410 0.9410 0.6321 0.6321 0.6516 0.6516
0.4502 0.1105 0.3540 0.2546 0.2546 0.2703 0.2379 0.1980 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.18442933
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403071.28061083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.53345165
PAW double counting = 60935.08090685 -59312.30999408
entropy T*S EENTRO = -0.02124136
eigenvalues EBANDS = -2636.58747723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.18321500 eV
energy without entropy = -402.16197364 energy(sigma->0) = -402.17613454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12499
total energy-change (2. order) :-0.3573590E+01 (-0.1209667E+00)
number of electron 674.0000014 magnetization 21.7472523
augmentation part 200.0367370 magnetization 14.0777874
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.020661 electrons x Angstroem
Tr[quadrupol] -14395.303656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030476 eV
added-field ion interaction 42.179257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55387E+00 rms(broyden)= 0.55386E+00
rms(prec ) = 0.56909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
5.9067 2.3479 1.3953 1.3953 1.0589 1.0589 0.6300 0.6300 0.6656 0.6656
0.4476 0.4476 0.1105 0.3224 0.2549 0.2549 0.2458 0.2458 0.1975 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.80105185
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403074.55326528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.75540747
PAW double counting = 60883.30855718 -59260.12414514
entropy T*S EENTRO = -0.02861451
eigenvalues EBANDS = -2620.13311679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.75680455 eV
energy without entropy = -405.72819005 energy(sigma->0) = -405.74726638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13036
total energy-change (2. order) :-0.2570971E+01 (-0.1434750E+00)
number of electron 674.0000014 magnetization 19.6035274
augmentation part 199.9941488 magnetization 14.3813735
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.861915 electrons x Angstroem
Tr[quadrupol] -14398.652375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021733 eV
added-field ion interaction 63.906858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60272E+00 rms(broyden)= 0.60271E+00
rms(prec ) = 0.62532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
6.3289 2.3858 1.4506 1.4506 1.0666 1.0666 0.6319 0.6319 0.6521 0.6521
0.4571 0.4571 0.1105 0.3352 0.2556 0.2556 0.2453 0.2453 0.1981 0.2018
0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.53739518
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403094.00321549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90867212
PAW double counting = 60848.85784061 -59225.22329034
entropy T*S EENTRO = -0.02847744
eigenvalues EBANDS = -2623.59402105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.32777575 eV
energy without entropy = -408.29929831 energy(sigma->0) = -408.31828327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.4867070E+00 (-0.1832481E-01)
number of electron 674.0000014 magnetization 18.8530610
augmentation part 199.9649808 magnetization 14.5828324
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.814261 electrons x Angstroem
Tr[quadrupol] -14400.041329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019397 eV
added-field ion interaction 74.950125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59466E+00 rms(broyden)= 0.59466E+00
rms(prec ) = 0.62296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8870
6.4393 2.3935 1.4576 1.4576 1.0645 1.0645 0.6324 0.6324 0.6405 0.6405
0.4490 0.4490 0.1105 0.3330 0.2582 0.2582 0.2381 0.2381 0.1971 0.1927
0.1839 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.58299979
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403104.56580777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63486734
PAW double counting = 60831.86589411 -59207.99722539
entropy T*S EENTRO = -0.02421217
eigenvalues EBANDS = -2624.52831935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.81448277 eV
energy without entropy = -408.79027060 energy(sigma->0) = -408.80641205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10429
total energy-change (2. order) :-0.2581394E+00 (-0.3599407E-02)
number of electron 674.0000014 magnetization 19.8243421
augmentation part 199.9553942 magnetization 15.9074118
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.806850 electrons x Angstroem
Tr[quadrupol] -14400.707019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019045 eV
added-field ion interaction 81.489983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59579E+00 rms(broyden)= 0.59579E+00
rms(prec ) = 0.62749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8613
6.3788 2.3961 1.4575 1.4575 1.0700 1.0700 0.6326 0.6326 0.6483 0.6483
0.4578 0.4578 0.2299 0.3429 0.1105 0.2632 0.2632 0.2436 0.2436 0.1987
0.1942 0.1942 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.12320859
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403108.50946742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44210874
PAW double counting = 60823.65746015 -59199.69712718
entropy T*S EENTRO = -0.02204174
eigenvalues EBANDS = -2627.28408394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.07262213 eV
energy without entropy = -409.05058039 energy(sigma->0) = -409.06527488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) : 0.1382688E+00 (-0.1574453E-02)
number of electron 674.0000014 magnetization 22.6279512
augmentation part 199.9797141 magnetization 18.1712423
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.851662 electrons x Angstroem
Tr[quadrupol] -14400.662062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021219 eV
added-field ion interaction 88.556921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59529E+00 rms(broyden)= 0.59529E+00
rms(prec ) = 0.64519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9113
6.0970 2.3730 1.7320 1.4904 1.4904 1.1007 1.1007 0.6349 0.6349 0.6758
0.6758 0.5194 0.5063 0.5063 0.1105 0.3707 0.2999 0.2546 0.2546 0.2515
0.2400 0.1976 0.1897 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.18797293
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403105.32771775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57509445
PAW double counting = 60831.80266367 -59207.88499616
entropy T*S EENTRO = -0.02526362
eigenvalues EBANDS = -2637.47942754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93435336 eV
energy without entropy = -408.90908974 energy(sigma->0) = -408.92593215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11977
total energy-change (2. order) : 0.3417970E+00 (-0.8917663E-02)
number of electron 674.0000014 magnetization 25.2452657
augmentation part 200.0331520 magnetization 19.2460665
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.938118 electrons x Angstroem
Tr[quadrupol] -14400.076039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025746 eV
added-field ion interaction 100.345705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57419E+00 rms(broyden)= 0.57419E+00
rms(prec ) = 0.63610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
6.0902 3.1922 2.3233 1.5312 1.5312 1.1241 1.1241 0.7342 0.7342 0.6331
0.6331 0.5938 0.5938 0.4839 0.1105 0.4013 0.3224 0.2538 0.2538 0.2781
0.2588 0.2365 0.1976 0.1895 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1453.97222945
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403094.00622897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87974909
PAW double counting = 60859.30362473 -59235.54877438
entropy T*S EENTRO = -0.02767260
eigenvalues EBANDS = -2660.38280439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.59255640 eV
energy without entropy = -408.56488380 energy(sigma->0) = -408.58333220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11781
total energy-change (2. order) : 0.2468412E+00 (-0.6412434E-02)
number of electron 674.0000014 magnetization 28.8779693
augmentation part 200.0449583 magnetization 21.5722004
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.976417 electrons x Angstroem
Tr[quadrupol] -14399.437683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027891 eV
added-field ion interaction 107.355545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54583E+00 rms(broyden)= 0.54582E+00
rms(prec ) = 0.58096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0348
6.1063 5.5440 2.2421 1.5547 1.5547 1.1487 1.1487 0.7990 0.7990 0.6316
0.6316 0.6579 0.6579 0.4594 0.4594 0.1105 0.3488 0.2905 0.2541 0.2541
0.2578 0.2366 0.1898 0.1974 0.2051 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1460.97992471
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403085.63578026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11064749
PAW double counting = 60897.62383368 -59274.08850056
entropy T*S EENTRO = -0.02281069
eigenvalues EBANDS = -2675.53035027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.34571524 eV
energy without entropy = -408.32290455 energy(sigma->0) = -408.33811167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12538
total energy-change (2. order) : 0.5432350E+00 (-0.9581490E-02)
number of electron 674.0000014 magnetization 28.7977566
augmentation part 200.0301276 magnetization 20.0138806
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.919066 electrons x Angstroem
Tr[quadrupol] -14396.730448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024711 eV
added-field ion interaction 65.402158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54688E+00 rms(broyden)= 0.54686E+00
rms(prec ) = 0.55568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9984
6.0920 5.5997 2.2419 1.5545 1.5545 1.1489 1.1489 0.7992 0.7992 0.6316
0.6316 0.6580 0.6580 0.4593 0.4593 0.1105 0.3484 0.2904 0.2541 0.2541
0.2580 0.2366 0.1898 0.1974 0.2052 0.1640 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.02971774
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403081.06424670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78011726
PAW double counting = 60952.43934870 -59329.10964759
entropy T*S EENTRO = -0.01150828
eigenvalues EBANDS = -2638.08358206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.80248026 eV
energy without entropy = -407.79097198 energy(sigma->0) = -407.79864417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) : 0.2331037E+00 (-0.4864953E-03)
number of electron 674.0000014 magnetization 29.1209617
augmentation part 200.0284789 magnetization 20.3723963
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.889836 electrons x Angstroem
Tr[quadrupol] -14395.980871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023164 eV
added-field ion interaction 47.392559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55091E+00 rms(broyden)= 0.55091E+00
rms(prec ) = 0.55972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
5.9997 6.0684 2.2743 1.5426 1.5426 1.1509 1.1509 0.8107 0.8107 0.6311
0.6311 0.6570 0.6570 0.4643 0.4643 0.3525 0.1105 0.2909 0.2541 0.2541
0.2578 0.2367 0.1975 0.1897 0.2086 0.1641 0.1352 0.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.02166599
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403081.13925333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01014644
PAW double counting = 60951.47763291 -59328.13493927
entropy T*S EENTRO = -0.01163249
eigenvalues EBANDS = -2620.01031752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.56937659 eV
energy without entropy = -407.55774410 energy(sigma->0) = -407.56549910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10370
total energy-change (2. order) : 0.1959635E+00 (-0.2979154E-03)
number of electron 674.0000014 magnetization 20.6807589
augmentation part 200.0321502 magnetization 11.8463982
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.866470 electrons x Angstroem
Tr[quadrupol] -14395.352148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021964 eV
added-field ion interaction 38.392465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57463E+00 rms(broyden)= 0.57463E+00
rms(prec ) = 0.58767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0135
8.3970 2.5369 2.5369 2.1265 1.6515 1.6515 1.1335 1.1335 0.8155 0.8155
0.6319 0.6319 0.6536 0.6536 0.5744 0.4321 0.3819 0.1105 0.2900 0.2564
0.2564 0.2622 0.2432 0.2432 0.1976 0.1897 0.2098 0.2098 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.02277235
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403078.69259551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.21705201
PAW double counting = 60952.32733170 -59329.00706774
entropy T*S EENTRO = -0.01164444
eigenvalues EBANDS = -2613.44658208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.37341306 eV
energy without entropy = -407.36176862 energy(sigma->0) = -407.36953158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17427
total energy-change (2. order) :-0.8970909E+00 (-0.3870568E-01)
number of electron 674.0000014 magnetization 14.4819251
augmentation part 199.9638896 magnetization 9.3004129
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.803060 electrons x Angstroem
Tr[quadrupol] -14400.482359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018867 eV
added-field ion interaction 61.939046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65225E+00 rms(broyden)= 0.65222E+00
rms(prec ) = 0.77429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0932
10.1387 3.0969 3.0969 2.1974 1.6781 1.6781 1.1376 1.1376 0.8505 0.8505
0.6316 0.6316 0.6493 0.6493 0.5714 0.4288 0.1105 0.3741 0.3179 0.3179
0.2845 0.2535 0.2535 0.2608 0.2373 0.1976 0.1896 0.2045 0.2045 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.57244988
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403122.43824863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.43568564
PAW double counting = 60923.18060055 -59299.57088620
entropy T*S EENTRO = -0.02256306
eigenvalues EBANDS = -2593.64486285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.27050401 eV
energy without entropy = -408.24794095 energy(sigma->0) = -408.26298299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16903
total energy-change (2. order) :-0.1372092E+01 (-0.2212532E-01)
number of electron 674.0000014 magnetization 6.4755257
augmentation part 199.9653744 magnetization 3.4224503
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.609934 electrons x Angstroem
Tr[quadrupol] -14402.471494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010883 eV
added-field ion interaction 27.025576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81368E+00 rms(broyden)= 0.81367E+00
rms(prec ) = 0.10804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
11.8323 3.1877 3.1877 2.1539 1.6947 1.6947 1.1362 1.1362 0.8719 0.8719
0.6316 0.6316 0.6516 0.6516 0.5727 0.4368 0.1105 0.3667 0.3300 0.3300
0.2884 0.2536 0.2536 0.2611 0.2368 0.2046 0.2046 0.1976 0.1895 0.1643
0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.66696313
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403157.57145426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46246602
PAW double counting = 60893.16191331 -59269.17001099
entropy T*S EENTRO = -0.00689981
eigenvalues EBANDS = -2524.40289444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.64259638 eV
energy without entropy = -409.63569657 energy(sigma->0) = -409.64029644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17383
total energy-change (2. order) :-0.8954152E+00 (-0.2936492E-01)
number of electron 674.0000014 magnetization 5.2753615
augmentation part 200.0259166 magnetization 4.1158104
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.566708 electrons x Angstroem
Tr[quadrupol] -14406.550156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009395 eV
added-field ion interaction 36.946120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11717E+01 rms(broyden)= 0.11717E+01
rms(prec ) = 0.16694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
12.2032 3.1222 3.1222 2.0840 1.7020 1.7020 1.1338 1.1338 0.8753 0.8753
0.6315 0.6315 0.6533 0.6533 0.5962 0.4355 0.3812 0.1105 0.2917 0.2917
0.2885 0.2531 0.2531 0.2616 0.2371 0.1976 0.1896 0.2055 0.2055 0.1644
0.1981 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.58899499
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403189.67669309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51861424
PAW double counting = 60867.00085421 -59242.91719348
entropy T*S EENTRO = 0.00447906
eigenvalues EBANDS = -2503.27438817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53801158 eV
energy without entropy = -410.54249064 energy(sigma->0) = -410.53950460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13081
total energy-change (2. order) : 0.5993719E+00 (-0.2112030E-02)
number of electron 674.0000014 magnetization 5.4741615
augmentation part 200.0033705 magnetization 4.6477697
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.469863 electrons x Angstroem
Tr[quadrupol] -14405.890154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006459 eV
added-field ion interaction 18.015401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10027E+01 rms(broyden)= 0.10027E+01
rms(prec ) = 0.14237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
12.7175 3.0065 3.0065 2.0345 1.6781 1.6781 1.1327 1.1327 0.8726 0.8726
0.6312 0.6312 0.6509 0.6509 0.6279 0.4017 0.4017 0.4086 0.4086 0.1105
0.3112 0.3112 0.2870 0.2538 0.2538 0.2610 0.2373 0.2049 0.2049 0.1976
0.1896 0.1643 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.66121338
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403188.13994367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79904671
PAW double counting = 60865.93958911 -59241.98757113
entropy T*S EENTRO = 0.00686323
eigenvalues EBANDS = -2485.43515798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93863968 eV
energy without entropy = -409.94550291 energy(sigma->0) = -409.94092743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13994
total energy-change (2. order) : 0.1552035E-01 (-0.2820238E-02)
number of electron 674.0000014 magnetization 2.8220734
augmentation part 199.9838006 magnetization 1.9709900
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.407172 electrons x Angstroem
Tr[quadrupol] -14404.723262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004850 eV
added-field ion interaction 10.752338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75421E+00 rms(broyden)= 0.75421E+00
rms(prec ) = 0.10520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1224
14.2160 2.9734 2.9734 2.0599 1.6644 1.6644 1.1337 1.1337 0.8759 0.8759
0.6314 0.6314 0.6491 0.6491 0.5471 0.5471 0.5936 0.4270 0.4270 0.3939
0.1105 0.3118 0.2544 0.2544 0.2759 0.2759 0.2428 0.2424 0.2040 0.2040
0.1976 0.1897 0.1645 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.39975911
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403177.69659392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32571410
PAW double counting = 60874.57728061 -59250.90252623
entropy T*S EENTRO = 0.00915596
eigenvalues EBANDS = -2487.85322962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92311934 eV
energy without entropy = -409.93227530 energy(sigma->0) = -409.92617132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14330
total energy-change (2. order) :-0.6386320E+00 (-0.3533916E-02)
number of electron 674.0000014 magnetization -0.1317761
augmentation part 199.9969835 magnetization -0.3229847
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.394447 electrons x Angstroem
Tr[quadrupol] -14406.588585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004552 eV
added-field ion interaction 22.185051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82066E+00 rms(broyden)= 0.82066E+00
rms(prec ) = 0.11560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
17.0177 2.8442 2.8442 1.9421 1.8147 1.8147 1.1488 1.1488 0.8185 0.8185
0.8718 0.8718 0.6324 0.6324 0.6384 0.6384 0.5627 0.4927 0.4927 0.4387
0.3772 0.1105 0.2930 0.2655 0.2655 0.2599 0.2518 0.2518 0.2380 0.1976
0.1897 0.2063 0.2063 0.1644 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.83277011
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403184.69484255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81437833
PAW double counting = 60876.88914905 -59253.40908104
entropy T*S EENTRO = 0.00899076
eigenvalues EBANDS = -2492.22043665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.56175132 eV
energy without entropy = -410.57074208 energy(sigma->0) = -410.56474824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15283
total energy-change (2. order) : 0.1855098E+00 (-0.5361454E-02)
number of electron 674.0000014 magnetization -0.8563933
augmentation part 200.0089374 magnetization -0.3335745
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.289965 electrons x Angstroem
Tr[quadrupol] -14407.466171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002460 eV
added-field ion interaction 18.904048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64924E+00 rms(broyden)= 0.64924E+00
rms(prec ) = 0.89734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
19.6822 2.6742 2.6742 1.9746 1.9746 1.8767 1.1841 1.1841 1.0140 1.0140
0.8979 0.8979 0.6317 0.6317 0.6508 0.6508 0.5729 0.4873 0.4873 0.4502
0.3895 0.1105 0.3119 0.2893 0.2700 0.2700 0.2524 0.2524 0.2549 0.2384
0.1976 0.1897 0.2059 0.2059 0.1644 0.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.55385931
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403183.70906938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63896761
PAW double counting = 60900.93450361 -59278.00422340
entropy T*S EENTRO = 0.00845208
eigenvalues EBANDS = -2489.01605199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37624149 eV
energy without entropy = -410.38469358 energy(sigma->0) = -410.37905885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15030
total energy-change (2. order) :-0.2831416E+00 (-0.4547283E-02)
number of electron 674.0000014 magnetization -0.8496864
augmentation part 200.0085659 magnetization -0.2402972
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.177368 electrons x Angstroem
Tr[quadrupol] -14407.405563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000920 eV
added-field ion interaction 12.621751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46438E+00 rms(broyden)= 0.46437E+00
rms(prec ) = 0.61306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
21.3886 2.6163 2.6163 2.0060 2.0060 1.9262 1.2773 1.2773 1.0980 1.0980
0.9356 0.9356 0.6316 0.6316 0.6685 0.6685 0.4780 0.4780 0.5352 0.4954
0.4090 0.4090 0.1105 0.2876 0.2876 0.2549 0.2549 0.2653 0.2555 0.2555
0.2390 0.1976 0.1897 0.2059 0.2059 0.1644 0.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.27310197
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403177.82071695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00491572
PAW double counting = 60931.52326593 -59309.01971894
entropy T*S EENTRO = 0.00901269
eigenvalues EBANDS = -2487.84656420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65938311 eV
energy without entropy = -410.66839580 energy(sigma->0) = -410.66238734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12840
total energy-change (2. order) :-0.4594074E+00 (-0.1397160E-02)
number of electron 674.0000014 magnetization 0.1250223
augmentation part 200.0080429 magnetization 0.7094511
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.131735 electrons x Angstroem
Tr[quadrupol] -14407.486227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction 9.767481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43786E+00 rms(broyden)= 0.43786E+00
rms(prec ) = 0.57961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
21.1803 2.7046 2.7046 2.1000 2.1000 1.9510 1.3088 1.3088 1.0930 1.0930
0.9551 0.9551 0.6319 0.6319 0.6754 0.6754 0.5743 0.5018 0.5018 0.4718
0.4718 0.3843 0.3843 0.1105 0.2903 0.2706 0.2706 0.2695 0.2538 0.2538
0.2403 0.2403 0.2061 0.2061 0.1976 0.1897 0.1644 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.41924395
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403176.66330524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45782088
PAW double counting = 60941.18993258 -59318.77980155
entropy T*S EENTRO = 0.00845668
eigenvalues EBANDS = -2485.96845847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11879052 eV
energy without entropy = -411.12724720 energy(sigma->0) = -411.12160941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11952
total energy-change (2. order) :-0.2307871E+00 (-0.1007397E-02)
number of electron 674.0000014 magnetization 1.1830938
augmentation part 200.0029113 magnetization 1.5202951
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.118836 electrons x Angstroem
Tr[quadrupol] -14407.046411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction 9.165710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34057E+00 rms(broyden)= 0.34057E+00
rms(prec ) = 0.44804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
20.9919 2.7485 2.7485 2.1776 2.1776 1.9573 1.3153 1.3153 1.0964 1.0964
0.9522 0.9522 0.6324 0.6324 0.6813 0.6813 0.5302 0.5302 0.5777 0.5067
0.5067 0.4227 0.3999 0.1105 0.2926 0.2926 0.2713 0.2713 0.2534 0.2534
0.2059 0.2059 0.2533 0.2387 0.1976 0.1897 0.2255 0.1644 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.81756748
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403168.00945751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06584672
PAW double counting = 60953.10906023 -59330.85563307
entropy T*S EENTRO = 0.00526925
eigenvalues EBANDS = -2493.69955143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34957766 eV
energy without entropy = -411.35484691 energy(sigma->0) = -411.35133408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12059
total energy-change (2. order) :-0.3254941E+00 (-0.1088013E-02)
number of electron 674.0000014 magnetization 1.6690395
augmentation part 200.0016607 magnetization 1.7219761
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.110866 electrons x Angstroem
Tr[quadrupol] -14406.493519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction 8.550944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23951E+00 rms(broyden)= 0.23951E+00
rms(prec ) = 0.30694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
21.1506 2.7459 2.7459 2.2435 2.2435 1.9768 1.3467 1.3467 1.1139 1.1139
0.9184 0.9184 0.7562 0.7562 0.6312 0.6312 0.5981 0.5981 0.5236 0.5236
0.5422 0.4621 0.3812 0.1105 0.3588 0.2879 0.2722 0.2722 0.2541 0.2541
0.2609 0.2394 0.2394 0.2060 0.2060 0.1976 0.1897 0.1644 0.1831 0.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20285495
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403157.26830186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58343431
PAW double counting = 60965.39511641 -59343.32247138
entropy T*S EENTRO = 0.00354935
eigenvalues EBANDS = -2503.48657416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.67507172 eV
energy without entropy = -411.67862108 energy(sigma->0) = -411.67625484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11299
total energy-change (2. order) :-0.3645795E+00 (-0.6189032E-03)
number of electron 674.0000014 magnetization 1.6454775
augmentation part 200.0081436 magnetization 1.5533362
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.108710 electrons x Angstroem
Tr[quadrupol] -14406.193149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction 8.384684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19217E+00 rms(broyden)= 0.19217E+00
rms(prec ) = 0.24294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
21.5050 2.7347 2.7347 2.2204 2.2204 2.0776 1.5004 1.5004 1.1180 1.1180
0.9222 0.9222 0.8678 0.8678 0.6310 0.6310 0.6360 0.6360 0.5094 0.5094
0.4976 0.4976 0.4051 0.4051 0.1105 0.2993 0.2828 0.2721 0.2721 0.2540
0.2540 0.2660 0.2389 0.2389 0.2060 0.2060 0.1976 0.1897 0.1644 0.1552
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.03660945
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403148.72454066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11072755
PAW double counting = 60974.32641841 -59352.39607767
entropy T*S EENTRO = 0.00228721
eigenvalues EBANDS = -2511.61239618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03965122 eV
energy without entropy = -412.04193844 energy(sigma->0) = -412.04041363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10922
total energy-change (2. order) :-0.2469310E+00 (-0.4726692E-03)
number of electron 674.0000014 magnetization 1.5791958
augmentation part 200.0231757 magnetization 1.4510325
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.115314 electrons x Angstroem
Tr[quadrupol] -14406.035379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction 8.550008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19780E+00 rms(broyden)= 0.19780E+00
rms(prec ) = 0.26049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
21.6130 2.7357 2.7357 2.3937 2.0767 2.0767 1.6592 1.6592 1.1351 1.1351
1.0325 1.0325 0.9115 0.9115 0.6313 0.6313 0.6614 0.6614 0.5098 0.5098
0.5715 0.5001 0.5001 0.3830 0.3830 0.1105 0.2972 0.2972 0.2640 0.2640
0.2531 0.2531 0.2559 0.2060 0.2060 0.2377 0.2338 0.1897 0.1976 0.1552
0.1644 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20189006
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403140.07328577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78210806
PAW double counting = 60977.08415933 -59355.22374655
entropy T*S EENTRO = 0.00194879
eigenvalues EBANDS = -2520.27697678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.28658219 eV
energy without entropy = -412.28853098 energy(sigma->0) = -412.28723179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12122
total energy-change (2. order) :-0.1354563E+00 (-0.9585573E-03)
number of electron 674.0000014 magnetization 2.0095469
augmentation part 200.0521528 magnetization 1.8403888
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.149106 electrons x Angstroem
Tr[quadrupol] -14405.482794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction 10.610600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19916E+00 rms(broyden)= 0.19916E+00
rms(prec ) = 0.27590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
21.3825 2.7171 2.7171 2.2986 1.9829 1.9829 1.7887 1.7887 1.3227 1.3227
1.0530 1.0530 0.9266 0.9266 0.7001 0.7001 0.6315 0.6315 0.6137 0.5164
0.5164 0.5266 0.5266 0.4103 0.4103 0.1105 0.3409 0.2913 0.2913 0.2634
0.2634 0.2534 0.2534 0.2572 0.2060 0.2060 0.1976 0.1897 0.2378 0.2307
0.1552 0.1644 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.26222037
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403119.91322806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51510897
PAW double counting = 60982.94665972 -59361.23795167
entropy T*S EENTRO = 0.00149179
eigenvalues EBANDS = -2542.21366032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42203854 eV
energy without entropy = -412.42353033 energy(sigma->0) = -412.42253580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) :-0.5449758E-01 (-0.5947428E-03)
number of electron 674.0000014 magnetization 1.7820071
augmentation part 200.0652166 magnetization 1.4965829
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.184849 electrons x Angstroem
Tr[quadrupol] -14404.575896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001000 eV
added-field ion interaction 12.602612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14033E+00 rms(broyden)= 0.14033E+00
rms(prec ) = 0.19013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
21.6442 2.9292 2.9292 2.6993 2.6993 1.9324 1.9324 1.3556 1.3556 1.0760
1.0760 1.1540 0.9591 0.9591 0.7301 0.7301 0.6314 0.6314 0.6149 0.6149
0.5159 0.5159 0.4892 0.4892 0.3826 0.3826 0.1105 0.3152 0.2870 0.2870
0.2635 0.2635 0.2533 0.2533 0.2060 0.2060 0.2547 0.1976 0.1897 0.2381
0.2306 0.1552 0.1644 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.25388292
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403099.31744502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34772136
PAW double counting = 60995.70327037 -59374.20608660
entropy T*S EENTRO = 0.00168242
eigenvalues EBANDS = -2564.47688224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47653612 eV
energy without entropy = -412.47821855 energy(sigma->0) = -412.47709693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11337
total energy-change (2. order) :-0.2190588E+00 (-0.4833734E-03)
number of electron 674.0000014 magnetization 0.9838850
augmentation part 200.0792832 magnetization 0.7237466
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.231829 electrons x Angstroem
Tr[quadrupol] -14403.572838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001572 eV
added-field ion interaction 10.963825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13191E+00 rms(broyden)= 0.13191E+00
rms(prec ) = 0.18258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
22.4744 3.3703 2.6074 2.6074 1.7877 1.7877 1.3416 1.3416 1.0105 1.0105
0.8732 0.8732 0.7545 0.7545 0.5479 0.5479 0.6187 0.6187 0.4911 0.4911
0.4584 0.0611 0.4071 0.3451 0.3451 0.2966 0.2966 0.2784 0.2784 0.2639
0.2523 0.2523 0.2398 0.2304 0.2006 0.1961 0.1898 0.1557 0.1640 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.61452358
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403080.72525778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06267159
PAW double counting = 61005.63555574 -59384.28699146
entropy T*S EENTRO = 0.00087822
eigenvalues EBANDS = -2581.21429542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69559488 eV
energy without entropy = -412.69647310 energy(sigma->0) = -412.69588762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11547
total energy-change (2. order) :-0.1088582E+00 (-0.5320131E-03)
number of electron 674.0000014 magnetization -0.1273330
augmentation part 200.0938894 magnetization -0.2259906
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.277206 electrons x Angstroem
Tr[quadrupol] -14403.119078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002248 eV
added-field ion interaction 13.936865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18010E+00 rms(broyden)= 0.18010E+00
rms(prec ) = 0.25579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
23.1488 3.4262 2.6650 2.6650 1.9419 1.9419 1.4242 1.4242 1.0048 1.0048
0.9118 0.9118 0.7978 0.7978 0.5507 0.5507 0.6439 0.6439 0.5495 0.5495
0.0636 0.3598 0.3598 0.4363 0.4199 0.3295 0.3093 0.1559 0.1639 0.1642
0.2820 0.2820 0.1898 0.1962 0.2057 0.2643 0.2643 0.2530 0.2342 0.2342
0.2308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.58688812
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403066.71229297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.93671265
PAW double counting = 61006.59420951 -59385.25855757
entropy T*S EENTRO = 0.00013067
eigenvalues EBANDS = -2598.16886415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80445308 eV
energy without entropy = -412.80458375 energy(sigma->0) = -412.80449663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11909
total energy-change (2. order) :-0.4890179E-02 (-0.7926091E-03)
number of electron 674.0000014 magnetization -0.2984382
augmentation part 200.1123614 magnetization -0.1608279
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.313038 electrons x Angstroem
Tr[quadrupol] -14402.279590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002867 eV
added-field ion interaction 14.804414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16998E+00 rms(broyden)= 0.16998E+00
rms(prec ) = 0.23947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
23.3467 3.5455 2.6558 2.6558 1.9895 1.9895 1.4358 1.4358 1.0626 1.0626
0.9220 0.9220 0.8320 0.8320 0.5578 0.5578 0.6650 0.6650 0.5385 0.5385
0.4954 0.0736 0.4437 0.4185 0.3512 0.3512 0.3256 0.1567 0.1643 0.1638
0.2204 0.2204 0.1898 0.1968 0.2851 0.2851 0.2611 0.2611 0.2581 0.2454
0.2289 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.45381845
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403047.32759032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86069788
PAW double counting = 61004.86151311 -59383.55760939
entropy T*S EENTRO = 0.00029072
eigenvalues EBANDS = -2618.31778437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80934325 eV
energy without entropy = -412.80963397 energy(sigma->0) = -412.80944016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11121
total energy-change (2. order) :-0.7391841E-01 (-0.3245240E-03)
number of electron 674.0000014 magnetization -0.1840583
augmentation part 200.1082760 magnetization -0.0184972
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.325621 electrons x Angstroem
Tr[quadrupol] -14401.607618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003102 eV
added-field ion interaction 15.399499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12883E+00 rms(broyden)= 0.12883E+00
rms(prec ) = 0.17768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
23.4888 3.7893 2.6278 2.6278 1.9744 1.9744 1.4574 1.4574 1.0951 1.0951
0.9749 0.9749 0.8573 0.8573 0.5841 0.5841 0.6728 0.6728 0.5660 0.5660
0.5538 0.0772 0.4423 0.4189 0.4068 0.3388 0.3388 0.1569 0.1643 0.1638
0.3014 0.3014 0.1898 0.1968 0.2308 0.2308 0.2637 0.2637 0.2698 0.2603
0.2472 0.2286 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.04866830
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403035.37909480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.73438878
PAW double counting = 61001.30453873 -59379.96829867
entropy T*S EENTRO = 0.00043588
eigenvalues EBANDS = -2630.84122053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88326166 eV
energy without entropy = -412.88369754 energy(sigma->0) = -412.88340696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10790
total energy-change (2. order) :-0.8658934E-01 (-0.1846860E-03)
number of electron 674.0000014 magnetization -0.2093031
augmentation part 200.0990666 magnetization -0.0879521
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.339762 electrons x Angstroem
Tr[quadrupol] -14401.073921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003377 eV
added-field ion interaction 16.068238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10390E+00 rms(broyden)= 0.10390E+00
rms(prec ) = 0.14279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
23.7283 4.0340 2.6289 2.6289 2.2112 1.4749 1.4749 1.4507 1.4507 1.0164
1.0164 0.8748 0.8748 0.9272 0.9272 0.7125 0.7125 0.5674 0.5674 0.5618
0.5618 0.5432 0.0644 0.4369 0.4208 0.3592 0.3592 0.3471 0.1556 0.1643
0.1640 0.1898 0.1967 0.2087 0.2973 0.2810 0.2810 0.2904 0.2661 0.2567
0.2567 0.2355 0.2355 0.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.71713151
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403027.14465934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61946427
PAW double counting = 60996.98149047 -59375.58363228
entropy T*S EENTRO = 0.00033045
eigenvalues EBANDS = -2639.77729674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.96985101 eV
energy without entropy = -412.97018145 energy(sigma->0) = -412.96996115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10608
total energy-change (2. order) :-0.5171943E-01 (-0.8051462E-04)
number of electron 674.0000014 magnetization -0.2379669
augmentation part 200.0959833 magnetization -0.1317671
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.353753 electrons x Angstroem
Tr[quadrupol] -14400.674125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003661 eV
added-field ion interaction 16.729923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93976E-01 rms(broyden)= 0.93976E-01
rms(prec ) = 0.12969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
21.6455 3.3122 1.9632 1.9632 2.1385 1.7916 1.2710 1.2710 1.1041 0.7032
0.7032 0.8725 0.8725 0.7832 0.7832 0.6030 0.6030 0.5733 0.5733 0.0436
0.5111 0.4472 0.3938 0.3452 0.3452 0.1525 0.1643 0.1639 0.1902 0.2131
0.2131 0.2703 0.2703 0.2928 0.2825 0.2825 0.2452 0.2452 0.2297 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.37853263
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403020.73992693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.55283312
PAW double counting = 60994.44813082 -59373.01456917
entropy T*S EENTRO = 0.00023198
eigenvalues EBANDS = -2646.86412355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.02157044 eV
energy without entropy = -413.02180242 energy(sigma->0) = -413.02164776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10391
total energy-change (2. order) :-0.2108126E-01 (-0.3602732E-04)
number of electron 674.0000014 magnetization -0.0077406
augmentation part 200.0948507 magnetization 0.1001660
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.344921 electrons x Angstroem
Tr[quadrupol] -14400.560622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003480 eV
added-field ion interaction 14.254018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86492E-01 rms(broyden)= 0.86491E-01
rms(prec ) = 0.11691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
21.6278 3.9886 2.1997 1.8661 1.8661 1.7821 1.2785 1.2785 1.1957 0.9969
0.9969 0.7249 0.7249 0.7747 0.7747 0.6942 0.6942 0.5955 0.5955 0.4845
0.4845 0.0600 0.4016 0.3889 0.3403 0.3403 0.1534 0.1642 0.1639 0.1902
0.2546 0.2546 0.2887 0.2887 0.2875 0.2129 0.2346 0.2346 0.2535 0.2381
0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.90280816
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403020.55957079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.52703458
PAW double counting = 60997.74854486 -59376.34098926
entropy T*S EENTRO = 0.00024052
eigenvalues EBANDS = -2644.53804043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04265170 eV
energy without entropy = -413.04289222 energy(sigma->0) = -413.04273187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12388
total energy-change (2. order) :-0.6414581E-01 (-0.1574603E-03)
number of electron 674.0000014 magnetization 0.0418630
augmentation part 200.0892461 magnetization 0.0757606
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.356760 electrons x Angstroem
Tr[quadrupol] -14399.661638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003723 eV
added-field ion interaction 9.421098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51438E-01 rms(broyden)= 0.51436E-01
rms(prec ) = 0.67474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
22.4475 4.1787 2.3587 1.8749 1.8749 1.6149 1.6149 1.3178 1.3178 1.3831
0.8115 0.8115 0.8718 0.8718 0.8359 0.6349 0.6349 0.6183 0.6183 0.5126
0.4863 0.4863 0.0726 0.4305 0.3348 0.3348 0.3319 0.1548 0.2563 0.2563
0.1639 0.1639 0.1901 0.2838 0.2838 0.2858 0.2108 0.2428 0.2428 0.2530
0.2356 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.06964543
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403011.83060034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.44181086
PAW double counting = 60999.70848429 -59378.29955331
entropy T*S EENTRO = -0.00010260
eigenvalues EBANDS = -2648.41380250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10679750 eV
energy without entropy = -413.10669490 energy(sigma->0) = -413.10676330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12405
total energy-change (2. order) :-0.9362887E-01 (-0.1631558E-03)
number of electron 674.0000014 magnetization 0.0822237
augmentation part 200.0865410 magnetization 0.0763615
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.352752 electrons x Angstroem
Tr[quadrupol] -14399.810470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003640 eV
added-field ion interaction 24.049924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22132E-01 rms(broyden)= 0.22127E-01
rms(prec ) = 0.24019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
22.6685 4.2942 2.5022 1.9388 1.9388 1.8509 1.8509 1.3256 1.3256 1.3117
0.7973 0.7973 0.9107 0.8857 0.8857 0.6221 0.6221 0.6191 0.6191 0.5523
0.5523 0.4578 0.4578 0.0727 0.3632 0.3345 0.3345 0.3213 0.1545 0.2603
0.2603 0.1640 0.1640 0.1902 0.2840 0.2840 0.2861 0.2104 0.2525 0.2407
0.2407 0.2357 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.69855498
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403003.61639355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.33494534
PAW double counting = 61001.99239570 -59380.58653156
entropy T*S EENTRO = -0.00025217
eigenvalues EBANDS = -2671.24046577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20042637 eV
energy without entropy = -413.20017419 energy(sigma->0) = -413.20034231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10915
total energy-change (2. order) :-0.3447455E-01 (-0.4037638E-04)
number of electron 674.0000014 magnetization 0.1347018
augmentation part 200.0846177 magnetization 0.1096359
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.348070 electrons x Angstroem
Tr[quadrupol] -14399.888965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003544 eV
added-field ion interaction 28.923213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14927E-01 rms(broyden)= 0.14925E-01
rms(prec ) = 0.15547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
22.4945 5.2223 2.7272 1.9295 1.9295 2.0491 2.0491 1.2832 1.2832 1.2610
1.1880 0.7889 0.7889 0.9051 0.9051 0.6707 0.6707 0.6023 0.6023 0.6212
0.6212 0.5168 0.5168 0.0672 0.4042 0.3590 0.1540 0.1641 0.1639 0.3258
0.3258 0.3259 0.1902 0.2433 0.2433 0.2879 0.2852 0.2852 0.2137 0.2488
0.2488 0.2537 0.2351 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.57193929
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403001.71091477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.30273548
PAW double counting = 61002.43441830 -59381.02815156
entropy T*S EENTRO = -0.00026141
eigenvalues EBANDS = -2678.02198691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.23490092 eV
energy without entropy = -413.23463951 energy(sigma->0) = -413.23481378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.1796775E-01 (-0.3315002E-04)
number of electron 674.0000014 magnetization 0.0392742
augmentation part 200.0826361 magnetization 0.0021258
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.345407 electrons x Angstroem
Tr[quadrupol] -14399.927852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003490 eV
added-field ion interaction 30.763098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12777E-01 rms(broyden)= 0.12776E-01
rms(prec ) = 0.14493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
21.1529 5.6688 2.8484 1.9799 1.4982 1.4982 1.0295 1.0295 1.4235 1.4235
1.1109 1.1109 0.8701 0.8701 0.7392 0.7392 0.6179 0.6179 0.0519 0.5007
0.5007 0.4773 0.3844 0.1540 0.1639 0.1638 0.1935 0.3583 0.3031 0.3031
0.2170 0.2307 0.2340 0.2495 0.2562 0.3213 0.2883 0.2883 0.3100 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.41187889
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403001.85262528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29476133
PAW double counting = 61001.76993918 -59380.36321261
entropy T*S EENTRO = -0.00023173
eigenvalues EBANDS = -2679.73069912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.25286867 eV
energy without entropy = -413.25263694 energy(sigma->0) = -413.25279143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11227
total energy-change (2. order) :-0.1630084E-01 (-0.3428052E-04)
number of electron 674.0000014 magnetization -0.0105891
augmentation part 200.0845342 magnetization -0.0254059
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.345160 electrons x Angstroem
Tr[quadrupol] -14399.872526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003485 eV
added-field ion interaction 30.741056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13225E-01 rms(broyden)= 0.13224E-01
rms(prec ) = 0.17032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
21.1518 6.9432 2.8432 1.9258 1.5162 1.5162 1.0385 1.0385 1.3552 1.3552
1.3292 1.3292 0.9067 0.9067 0.7475 0.7475 0.6917 0.6094 0.6094 0.0499
0.4672 0.4672 0.4263 0.3924 0.1538 0.1638 0.1638 0.1935 0.3338 0.3338
0.3097 0.3097 0.2177 0.2287 0.2340 0.2481 0.2563 0.2953 0.2953 0.2914
0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.38984164
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403001.78328095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28876367
PAW double counting = 61000.23636749 -59378.83939700
entropy T*S EENTRO = -0.00012971
eigenvalues EBANDS = -2679.77865531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26916951 eV
energy without entropy = -413.26903980 energy(sigma->0) = -413.26912628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11845
total energy-change (2. order) :-0.1808150E-01 (-0.5220502E-04)
number of electron 674.0000014 magnetization 0.0323754
augmentation part 200.0857142 magnetization 0.0302608
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.342728 electrons x Angstroem
Tr[quadrupol] -14399.746565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003436 eV
added-field ion interaction 29.501858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94534E-02 rms(broyden)= 0.94528E-02
rms(prec ) = 0.10423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
20.9785 8.0232 2.7389 1.5217 1.5217 1.6560 1.6560 1.6412 1.6412 1.0378
1.0378 0.9848 0.9848 0.9734 0.8018 0.7502 0.7502 0.6039 0.6039 0.0499
0.5007 0.5007 0.4563 0.3949 0.1538 0.1638 0.1638 0.1926 0.3647 0.2160
0.3300 0.2971 0.2971 0.2289 0.2349 0.2491 0.2551 0.3070 0.3070 0.2735
0.2903 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.15069239
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403001.23202880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.27541316
PAW double counting = 60999.73297357 -59378.34855850
entropy T*S EENTRO = -0.00009191
eigenvalues EBANDS = -2679.08297158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28725101 eV
energy without entropy = -413.28715910 energy(sigma->0) = -413.28722037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11491
total energy-change (2. order) :-0.1417387E-01 (-0.3383079E-04)
number of electron 674.0000014 magnetization 0.0724193
augmentation part 200.0855672 magnetization 0.0598398
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.341339 electrons x Angstroem
Tr[quadrupol] -14399.595022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003409 eV
added-field ion interaction 27.345495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72185E-02 rms(broyden)= 0.72179E-02
rms(prec ) = 0.84092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
21.0075 8.4844 2.6177 2.2365 2.2365 1.5205 1.5205 1.0320 1.0320 1.4289
1.3758 1.0719 1.0719 0.8449 0.8449 0.7599 0.7599 0.0475 0.6123 0.6123
0.5682 0.5065 0.5065 0.1537 0.4017 0.3906 0.1638 0.1638 0.1925 0.3112
0.3112 0.3347 0.3347 0.2170 0.2290 0.2320 0.2437 0.2516 0.2558 0.3006
0.3006 0.2846 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.99435714
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403000.84526747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.26182494
PAW double counting = 61000.11593720 -59378.73872406
entropy T*S EENTRO = -0.00012949
eigenvalues EBANDS = -2677.30674380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30142488 eV
energy without entropy = -413.30129539 energy(sigma->0) = -413.30138172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) :-0.1079247E-01 (-0.1583653E-04)
number of electron 674.0000014 magnetization 0.0942125
augmentation part 200.0851968 magnetization 0.0722252
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.338992 electrons x Angstroem
Tr[quadrupol] -14399.564527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003362 eV
added-field ion interaction 26.146075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71729E-02 rms(broyden)= 0.71727E-02
rms(prec ) = 0.82235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
20.9771 9.3875 2.5447 2.3564 2.3564 1.4915 1.4915 1.0409 1.0409 1.4583
1.1070 1.1070 1.2331 0.9891 0.9891 0.7453 0.7453 0.7211 0.6007 0.6007
0.5259 0.5259 0.0493 0.4388 0.3974 0.3865 0.1544 0.1638 0.1638 0.1927
0.2912 0.2912 0.3203 0.3159 0.3028 0.2912 0.2912 0.2870 0.2554 0.2472
0.2272 0.2272 0.2305 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.79498358
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403001.59901861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.25369329
PAW double counting = 61000.06592349 -59378.69044923
entropy T*S EENTRO = -0.00018538
eigenvalues EBANDS = -2675.35448516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31221735 eV
energy without entropy = -413.31203197 energy(sigma->0) = -413.31215556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) :-0.9400902E-02 (-0.1472520E-04)
number of electron 674.0000014 magnetization 0.0501395
augmentation part 200.0838782 magnetization 0.0217080
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.337099 electrons x Angstroem
Tr[quadrupol] -14399.547805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003324 eV
added-field ion interaction 24.994248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58869E-02 rms(broyden)= 0.58866E-02
rms(prec ) = 0.60156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
10.3025 2.4396 2.4396 2.8482 2.6064 2.6064 1.5728 1.2686 1.2686 0.9009
0.9009 1.2457 1.2221 0.7886 0.7886 0.8401 0.0489 0.6081 0.6081 0.5542
0.5023 0.5023 0.4190 0.1547 0.1638 0.1642 0.3783 0.3413 0.2977 0.2977
0.3212 0.2114 0.2277 0.2360 0.2360 0.2418 0.3020 0.2922 0.2782 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.64319474
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403002.44385681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.24636446
PAW double counting = 61000.17798786 -59378.79697948
entropy T*S EENTRO = -0.00019174
eigenvalues EBANDS = -2673.36545794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.32161825 eV
energy without entropy = -413.32142651 energy(sigma->0) = -413.32155434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9463
total energy-change (2. order) :-0.1096866E-01 (-0.1233367E-04)
number of electron 674.0000014 magnetization 0.0536907
augmentation part 200.0840335 magnetization 0.0358148
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.334035 electrons x Angstroem
Tr[quadrupol] -14399.515363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003264 eV
added-field ion interaction 22.773794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51618E-02 rms(broyden)= 0.51616E-02
rms(prec ) = 0.59899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
10.4733 2.8137 2.8137 2.8687 2.3717 2.3717 2.1771 1.2718 1.2718 1.3398
0.8956 0.8956 1.2165 0.7859 0.7859 0.8270 0.5587 0.5587 0.6189 0.6189
0.0487 0.5543 0.4125 0.4125 0.1546 0.1643 0.1638 0.3617 0.2012 0.2981
0.2981 0.3212 0.3212 0.2279 0.2345 0.2374 0.2455 0.2580 0.2771 0.2958
0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.42280043
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403003.77476031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.23931572
PAW double counting = 60999.74956797 -59378.36386493
entropy T*S EENTRO = -0.00018039
eigenvalues EBANDS = -2669.82278606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33258691 eV
energy without entropy = -413.33240653 energy(sigma->0) = -413.33252678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) :-0.1033295E-01 (-0.1498187E-04)
number of electron 674.0000014 magnetization 0.0393717
augmentation part 200.0832793 magnetization 0.0225508
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.329313 electrons x Angstroem
Tr[quadrupol] -14399.475645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003173 eV
added-field ion interaction 20.486829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40584E-02 rms(broyden)= 0.40581E-02
rms(prec ) = 0.42453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0667
10.3692 3.7145 2.4138 2.4138 2.8826 2.4822 2.4822 1.3879 1.2689 1.2689
1.2196 0.9122 0.9122 0.7932 0.7932 0.7801 0.7801 0.6617 0.0465 0.5610
0.5610 0.5307 0.4317 0.4317 0.1551 0.1644 0.1638 0.3822 0.3115 0.3115
0.3483 0.1914 0.3302 0.3023 0.2949 0.2949 0.2755 0.2179 0.2314 0.2376
0.2466 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.13592715
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403005.12311807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.23233826
PAW double counting = 60999.63832483 -59378.24903278
entropy T*S EENTRO = -0.00017382
eigenvalues EBANDS = -2666.19450610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.34291986 eV
energy without entropy = -413.34274604 energy(sigma->0) = -413.34286192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8149
total energy-change (2. order) :-0.3767778E-02 (-0.4462308E-05)
number of electron 674.0000014 magnetization 0.0223032
augmentation part 200.0837406 magnetization 0.0096802
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.326594 electrons x Angstroem
Tr[quadrupol] -14399.429855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003120 eV
added-field ion interaction 18.368760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38342E-02 rms(broyden)= 0.38340E-02
rms(prec ) = 0.44932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
10.5164 4.2911 2.5363 2.5363 2.8783 2.3364 2.3364 1.4782 1.2682 1.2682
0.9095 0.9095 1.2181 0.9615 0.8655 0.7911 0.7911 0.6598 0.5785 0.5785
0.0465 0.5310 0.4319 0.4319 0.4274 0.1550 0.1646 0.1638 0.1832 0.3604
0.3388 0.3388 0.3147 0.3147 0.2158 0.3032 0.2950 0.2950 0.2755 0.2307
0.2371 0.2455 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.01791060
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.07084052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.23045027
PAW double counting = 60999.40505003 -59378.01728625
entropy T*S EENTRO = -0.00017490
eigenvalues EBANDS = -2663.12911754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.34668764 eV
energy without entropy = -413.34651274 energy(sigma->0) = -413.34662934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7756
total energy-change (2. order) :-0.2119182E-02 (-0.3303200E-05)
number of electron 674.0000014 magnetization 0.0084792
augmentation part 200.0841117 magnetization -0.0001809
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.325725 electrons x Angstroem
Tr[quadrupol] -14398.965557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003104 eV
added-field ion interaction 8.601537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50337E-02 rms(broyden)= 0.50335E-02
rms(prec ) = 0.69201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0995
11.3065 4.5139 2.5847 2.5847 2.8784 2.2801 2.0811 2.0811 1.2450 1.2450
0.8998 0.8998 1.2474 1.1752 0.7907 0.7907 0.8165 0.7168 0.0445 0.6283
0.6283 0.4911 0.4911 0.5382 0.4117 0.4002 0.1543 0.1644 0.1638 0.1776
0.3563 0.3563 0.2113 0.3100 0.3100 0.2878 0.2878 0.2953 0.2953 0.2756
0.2310 0.2487 0.2418 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.25070441
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.45830697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22793116
PAW double counting = 60999.09767390 -59377.71061767
entropy T*S EENTRO = -0.00016246
eigenvalues EBANDS = -2652.97334986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.34880682 eV
energy without entropy = -413.34864436 energy(sigma->0) = -413.34875267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7495
total energy-change (2. order) :-0.1480688E-02 (-0.2833007E-05)
number of electron 674.0000014 magnetization -0.0180475
augmentation part 200.0842917 magnetization -0.0231663
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.324163 electrons x Angstroem
Tr[quadrupol] -14398.975164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003074 eV
added-field ion interaction 8.560306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40466E-02 rms(broyden)= 0.40464E-02
rms(prec ) = 0.55752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
11.0416 4.9214 3.7955 2.5650 2.2047 1.6304 1.6304 1.1671 1.1671 1.3582
1.3582 0.9942 0.7570 0.7570 0.7942 0.6652 0.6652 0.0435 0.5867 0.4508
0.4508 0.5238 0.4897 0.3882 0.1549 0.1638 0.1746 0.3626 0.3305 0.3270
0.2362 0.2362 0.2261 0.2322 0.2411 0.2556 0.2722 0.2847 0.3019 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20950317
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.53190277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22546707
PAW double counting = 60998.83932918 -59377.45366364
entropy T*S EENTRO = -0.00014932
eigenvalues EBANDS = -2652.85619186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35028751 eV
energy without entropy = -413.35013819 energy(sigma->0) = -413.35023774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7347
total energy-change (2. order) :-0.5616064E-03 (-0.2020793E-05)
number of electron 674.0000014 magnetization -0.0171075
augmentation part 200.0847079 magnetization -0.0156313
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.323079 electrons x Angstroem
Tr[quadrupol] -14398.984639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003054 eV
added-field ion interaction 8.531676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34364E-02 rms(broyden)= 0.34362E-02
rms(prec ) = 0.46501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1144
11.2307 5.0443 3.7600 2.6046 2.4566 1.7121 1.7121 1.2340 1.2340 1.2621
1.2621 0.9937 0.7149 0.7149 0.7725 0.7725 0.7846 0.0437 0.4437 0.4437
0.6144 0.5198 0.5198 0.4614 0.3640 0.3640 0.1550 0.1638 0.1701 0.1930
0.3274 0.2236 0.2476 0.2476 0.2576 0.2383 0.2419 0.3090 0.2862 0.2995
0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.18089352
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.59550490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22444223
PAW double counting = 60998.61219612 -59377.22787174
entropy T*S EENTRO = -0.00014775
eigenvalues EBANDS = -2652.76217725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35084912 eV
energy without entropy = -413.35070137 energy(sigma->0) = -413.35079987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6158
total energy-change (2. order) :-0.1616814E-03 (-0.6681144E-06)
number of electron 674.0000014 magnetization -0.0041685
augmentation part 200.0846547 magnetization -0.0026604
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.322620 electrons x Angstroem
Tr[quadrupol] -14398.988310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003045 eV
added-field ion interaction 8.519541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30178E-02 rms(broyden)= 0.30176E-02
rms(prec ) = 0.40918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
11.4009 5.0914 3.9256 2.7233 2.3134 1.8370 1.8370 1.3482 1.3482 1.1995
1.1995 1.0022 0.9453 0.9453 0.7426 0.7426 0.7377 0.0438 0.6167 0.4585
0.4585 0.5267 0.5267 0.4715 0.3782 0.3658 0.1549 0.1666 0.1638 0.1815
0.3269 0.2180 0.2526 0.2526 0.3099 0.2842 0.2992 0.2927 0.2554 0.2442
0.2386 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.16876704
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.61862678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22390792
PAW double counting = 60998.59499579 -59377.21083204
entropy T*S EENTRO = -0.00014835
eigenvalues EBANDS = -2652.72639504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35101080 eV
energy without entropy = -413.35086245 energy(sigma->0) = -413.35096135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6378
total energy-change (2. order) :-0.2611656E-03 (-0.5687626E-06)
number of electron 674.0000014 magnetization 0.0021648
augmentation part 200.0844186 magnetization 0.0011184
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.322268 electrons x Angstroem
Tr[quadrupol] -14398.940220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003038 eV
added-field ion interaction 7.548719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21419E-02 rms(broyden)= 0.21415E-02
rms(prec ) = 0.29383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
11.3876 5.5498 4.3814 2.7325 2.0885 1.9964 1.9964 1.3192 1.3192 1.2237
1.2237 1.0493 1.0493 0.9869 0.7691 0.7691 0.7598 0.0435 0.6156 0.4488
0.4488 0.5376 0.5191 0.5191 0.4501 0.3552 0.3445 0.3445 0.1549 0.1638
0.1666 0.1765 0.2064 0.3135 0.3000 0.2938 0.2867 0.2245 0.2596 0.2488
0.2488 0.2395 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.19795204
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.62383363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22345913
PAW double counting = 60998.71064678 -59377.32683571
entropy T*S EENTRO = -0.00014919
eigenvalues EBANDS = -2651.74983204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35127196 eV
energy without entropy = -413.35112278 energy(sigma->0) = -413.35122224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4310
total energy-change (2. order) :-0.3426559E-03 (-0.2687822E-06)
number of electron 674.0000014 magnetization 0.0057213
augmentation part 200.0843133 magnetization 0.0035585
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.322066 electrons x Angstroem
Tr[quadrupol] -14398.898084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003034 eV
added-field ion interaction 6.583072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19727E-02 rms(broyden)= 0.19723E-02
rms(prec ) = 0.27124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
11.3305 5.9452 4.7451 2.7294 2.1750 2.1750 1.9561 1.2268 1.2268 1.2817
1.2817 1.1825 1.0776 0.9745 0.7759 0.7759 0.7555 0.0437 0.6091 0.6091
0.4505 0.4505 0.5122 0.5122 0.5027 0.3827 0.3580 0.3554 0.1548 0.1733
0.1666 0.1638 0.1878 0.3170 0.3016 0.3016 0.2959 0.2781 0.2262 0.2464
0.2464 0.2551 0.2400 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.23230803
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.71406178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22326273
PAW double counting = 60998.80395039 -59377.42010552
entropy T*S EENTRO = -0.00015269
eigenvalues EBANDS = -2650.69413644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35161462 eV
energy without entropy = -413.35146193 energy(sigma->0) = -413.35156373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4231
total energy-change (2. order) :-0.2571829E-03 (-0.2411029E-06)
number of electron 674.0000014 magnetization -0.0075694
augmentation part 200.0842670 magnetization -0.0101914
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.322014 electrons x Angstroem
Tr[quadrupol] -14398.853854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003034 eV
added-field ion interaction 5.621250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17915E-02 rms(broyden)= 0.17911E-02
rms(prec ) = 0.24807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9895
8.8080 3.9463 3.2046 2.1516 2.1516 1.7925 1.2450 1.2450 1.1377 1.1377
1.1098 0.9461 0.7822 0.7822 0.8076 0.7215 0.6339 0.5920 0.5765 0.5765
0.0794 0.4272 0.3850 0.3850 0.3553 0.1596 0.1893 0.1781 0.1658 0.1638
0.3178 0.3178 0.2258 0.3007 0.2827 0.2827 0.2775 0.2559 0.2395 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.27048704
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.74763852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22295771
PAW double counting = 60998.86267313 -59377.47861380
entropy T*S EENTRO = -0.00015412
eigenvalues EBANDS = -2649.69890390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35187180 eV
energy without entropy = -413.35171768 energy(sigma->0) = -413.35182043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6780
total energy-change (2. order) : 0.8556619E-03 (-0.8210813E-06)
number of electron 674.0000014 magnetization -0.0070123
augmentation part 200.0843231 magnetization -0.0073362
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.321779 electrons x Angstroem
Tr[quadrupol] -14398.931881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003029 eV
added-field ion interaction 7.537280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44350E-03 rms(broyden)= 0.44157E-03
rms(prec ) = 0.48529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
8.8033 4.3239 3.1306 2.3301 2.3301 1.9053 1.5734 1.0659 1.0659 1.0982
1.0982 0.7940 0.7940 0.9064 0.8496 0.7525 0.7172 0.6032 0.5827 0.5649
0.0805 0.4306 0.3924 0.3856 0.3856 0.1602 0.1634 0.1657 0.1784 0.1869
0.3546 0.3203 0.2247 0.3101 0.3005 0.2847 0.2813 0.2676 0.2524 0.2379
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.18652193
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.33565070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22216245
PAW double counting = 60998.81853933 -59377.43441547
entropy T*S EENTRO = -0.00015992
eigenvalues EBANDS = -2652.02533443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35101614 eV
energy without entropy = -413.35085622 energy(sigma->0) = -413.35096283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4263
total energy-change (2. order) :-0.4015856E-03 (-0.1621428E-06)
number of electron 674.0000014 magnetization -0.0054205
augmentation part 200.0843377 magnetization -0.0053976
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.322288 electrons x Angstroem
Tr[quadrupol] -14399.478352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003039 eV
added-field ion interaction 18.126595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76809E-03 rms(broyden)= 0.76715E-03
rms(prec ) = 0.11025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0185
8.8557 5.1895 2.8987 2.8987 2.0257 2.0257 1.6327 1.1889 1.1889 1.1046
1.1046 0.9110 0.9110 0.7636 0.7636 0.7927 0.7195 0.6022 0.5813 0.5390
0.5390 0.0808 0.4126 0.3930 0.3930 0.1608 0.1634 0.1658 0.1787 0.1854
0.3530 0.3301 0.3301 0.2262 0.2378 0.2519 0.2429 0.3004 0.3004 0.2855
0.2808 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.77582724
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.44439909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22170659
PAW double counting = 60998.83833174 -59377.45412157
entropy T*S EENTRO = -0.00015578
eigenvalues EBANDS = -2662.50592752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35141773 eV
energy without entropy = -413.35126195 energy(sigma->0) = -413.35136580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3857
total energy-change (2. order) :-0.2910800E-03 (-0.1312415E-06)
number of electron 674.0000014 magnetization -0.0058707
augmentation part 200.0843067 magnetization -0.0058476
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.322216 electrons x Angstroem
Tr[quadrupol] -14399.629970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003037 eV
added-field ion interaction 21.006671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30896E-03 rms(broyden)= 0.30660E-03
rms(prec ) = 0.38554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
9.0466 5.6009 3.3560 2.6941 2.6941 1.9155 1.6449 1.3310 1.1235 1.1235
1.0627 1.0627 0.8136 0.8136 0.8560 0.8184 0.7454 0.6273 0.6273 0.0753
0.5998 0.5802 0.4326 0.1600 0.1660 0.1636 0.1778 0.1858 0.3900 0.3900
0.3661 0.3661 0.3282 0.2228 0.3144 0.2371 0.2427 0.2513 0.2626 0.2686
0.2855 0.2899 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.65590453
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.48379480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22118583
PAW double counting = 60998.87101668 -59377.48667073
entropy T*S EENTRO = -0.00015868
eigenvalues EBANDS = -2665.34651229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35170881 eV
energy without entropy = -413.35155013 energy(sigma->0) = -413.35165592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4236
total energy-change (2. order) :-0.3387738E-03 (-0.1639261E-06)
number of electron 674.0000014 magnetization -0.0044378
augmentation part 200.0842702 magnetization -0.0040201
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.321707 electrons x Angstroem
Tr[quadrupol] -14399.636574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003028 eV
added-field ion interaction 20.973457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62515E-03 rms(broyden)= 0.62396E-03
rms(prec ) = 0.86666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
9.0337 6.9767 3.5705 2.6955 2.6163 1.8264 1.8264 1.6354 1.1110 1.1110
1.1424 1.1424 0.7846 0.7846 0.8883 0.8366 0.7970 0.0441 0.6422 0.6193
0.5914 0.5914 0.5654 0.4244 0.3867 0.3867 0.1589 0.1641 0.1665 0.1819
0.1819 0.3548 0.3548 0.3200 0.2185 0.3058 0.2996 0.2856 0.2786 0.2658
0.2360 0.2419 0.2484 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.62270016
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.58203860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22104324
PAW double counting = 60998.88314685 -59377.49882955
entropy T*S EENTRO = -0.00015995
eigenvalues EBANDS = -2665.21523039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35204758 eV
energy without entropy = -413.35188763 energy(sigma->0) = -413.35199426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3178
total energy-change (2. order) :-0.1715801E-03 (-0.6282766E-07)
number of electron 674.0000014 magnetization -0.0031315
augmentation part 200.0842744 magnetization -0.0027617
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.321424 electrons x Angstroem
Tr[quadrupol] -14399.595479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003022 eV
added-field ion interaction 19.996002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35541E-03 rms(broyden)= 0.35340E-03
rms(prec ) = 0.49533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
8.4915 6.4843 3.0283 2.2213 2.2213 1.8870 1.6275 1.5910 1.0993 1.0993
1.0616 0.9111 0.8363 0.8363 0.7862 0.0528 0.6400 0.6071 0.5745 0.5745
0.5159 0.4598 0.3863 0.3863 0.1639 0.1677 0.1761 0.3650 0.3516 0.1955
0.3280 0.3106 0.2993 0.2732 0.2316 0.2375 0.2662 0.2553 0.2553 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.64524997
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.67689215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22095611
PAW double counting = 60998.87431335 -59377.49006130
entropy T*S EENTRO = -0.00015888
eigenvalues EBANDS = -2664.14294692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35221916 eV
energy without entropy = -413.35206028 energy(sigma->0) = -413.35216620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) :-0.8006763E-04 (-0.6408638E-07)
number of electron 674.0000014 magnetization -0.0020585
augmentation part 200.0842361 magnetization -0.0017928
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.320386 electrons x Angstroem
Tr[quadrupol] -14398.822677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003003 eV
added-field ion interaction 4.636931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86603E-03 rms(broyden)= 0.86518E-03
rms(prec ) = 0.12783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0640
8.4804 6.7609 3.0420 2.3770 2.2983 1.9127 1.6375 1.6375 1.1195 1.1195
1.1006 0.8997 0.8122 0.8122 0.7992 0.6521 0.6521 0.6597 0.0447 0.5621
0.5426 0.4595 0.1638 0.1676 0.1761 0.1955 0.3859 0.3859 0.3745 0.3569
0.3465 0.3249 0.3066 0.2931 0.2324 0.2360 0.2731 0.2663 0.2558 0.2558
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.28619863
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.72200209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22097873
PAW double counting = 60998.86983990 -59377.48554442
entropy T*S EENTRO = -0.00015927
eigenvalues EBANDS = -2648.73893136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35229923 eV
energy without entropy = -413.35213995 energy(sigma->0) = -413.35224614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2711
total energy-change (2. order) :-0.3434132E-04 (-0.2043552E-07)
number of electron 674.0000014 magnetization -0.0013162
augmentation part 200.0842346 magnetization -0.0011705
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.320100 electrons x Angstroem
Tr[quadrupol] -14398.436524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002998 eV
added-field ion interaction -3.007649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73983E-03 rms(broyden)= 0.73886E-03
rms(prec ) = 0.10982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0852
8.5518 7.0848 3.3299 2.9495 2.2335 1.9124 1.6365 1.6365 1.1738 1.1738
1.1701 0.9190 0.9190 0.8145 0.8145 0.0463 0.7212 0.6414 0.6414 0.6188
0.5418 0.4715 0.4243 0.1639 0.1676 0.1744 0.3869 0.3869 0.1948 0.3603
0.3508 0.3309 0.3068 0.2962 0.2308 0.2336 0.2784 0.2724 0.2487 0.2487
0.2604 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64162468
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.74340473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22101384
PAW double counting = 60998.86648679 -59377.48218861
entropy T*S EENTRO = -0.00015864
eigenvalues EBANDS = -2641.07302755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35233357 eV
energy without entropy = -413.35217493 energy(sigma->0) = -413.35228069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.2604000E-04 (-0.1725346E-07)
number of electron 674.0000014 magnetization -0.0002899
augmentation part 200.0842568 magnetization -0.0002043
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 0.320175 electrons x Angstroem
Tr[quadrupol] -14398.243821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002999 eV
added-field ion interaction -6.829461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26753E-03 rms(broyden)= 0.26482E-03
rms(prec ) = 0.38422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
8.8111 7.2694 4.0808 3.0042 2.2305 1.9062 1.6396 1.6396 1.2734 1.1860
1.1860 1.0673 0.9171 0.8354 0.8354 0.7390 0.0249 0.6452 0.6452 0.6209
0.5466 0.5328 0.4555 0.1638 0.1682 0.1785 0.1742 0.1962 0.3924 0.3924
0.3598 0.3527 0.3527 0.3318 0.3062 0.2967 0.2302 0.2734 0.2697 0.2420
0.2461 0.2562 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.81981117
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.76282149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22110421
PAW double counting = 60998.85516609 -59377.47086308
entropy T*S EENTRO = -0.00015760
eigenvalues EBANDS = -2637.23191956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35235961 eV
energy without entropy = -413.35220201 energy(sigma->0) = -413.35230708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2956
total energy-change (2. order) :-0.3141372E-04 (-0.3399580E-07)
number of electron 674.0000014 magnetization -0.0001202
augmentation part 200.0842741 magnetization -0.0001707
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 0.320372 electrons x Angstroem
Tr[quadrupol] -14398.146353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003003 eV
added-field ion interaction -8.745409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87980E-04 rms(broyden)= 0.79372E-04
rms(prec ) = 0.10224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
8.8779 7.3460 4.2902 3.0346 2.2816 1.9015 1.6446 1.6446 1.3690 1.2167
1.2167 1.0847 0.9294 0.8436 0.8436 0.0217 0.7420 0.6716 0.6343 0.6343
0.6029 0.5328 0.5042 0.4498 0.3920 0.1639 0.1681 0.1729 0.1822 0.1914
0.3750 0.3567 0.3516 0.3392 0.3184 0.3062 0.2970 0.2252 0.2732 0.2663
0.2528 0.2528 0.2430 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.90385899
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.74941439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22105131
PAW double counting = 60998.85717281 -59377.47290321
entropy T*S EENTRO = -0.00015663
eigenvalues EBANDS = -2635.32932057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35239102 eV
energy without entropy = -413.35223439 energy(sigma->0) = -413.35233881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.1231712E-04 (-0.2041994E-07)
number of electron 674.0000014 magnetization -0.0002642
augmentation part 200.0842834 magnetization -0.0003238
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 0.320510 electrons x Angstroem
Tr[quadrupol] -14398.145598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003005 eV
added-field ion interaction -8.749167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12872E-03 rms(broyden)= 0.12305E-03
rms(prec ) = 0.17935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
8.6034 6.3172 4.2370 2.6074 2.1598 1.9395 1.5921 1.5921 1.3500 1.1735
1.1735 0.9500 0.9500 0.0010 0.7615 0.7615 0.6708 0.6708 0.5568 0.5568
0.5339 0.5029 0.4217 0.3888 0.3856 0.1719 0.1750 0.1791 0.1975 0.1939
0.3451 0.2271 0.3208 0.3130 0.3012 0.3012 0.2723 0.2455 0.2590 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.90009865
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.72952483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22097759
PAW double counting = 60998.85676075 -59377.47248627
entropy T*S EENTRO = -0.00015711
eigenvalues EBANDS = -2635.34539278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35240334 eV
energy without entropy = -413.35224623 energy(sigma->0) = -413.35235097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2461
total energy-change (2. order) :-0.6099253E-05 (-0.1075679E-07)
number of electron 674.0000014 magnetization -0.0002642
augmentation part 200.0842834 magnetization -0.0003238
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 0.320568 electrons x Angstroem
Tr[quadrupol] -14398.144757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003006 eV
added-field ion interaction -8.750762 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.89850283
Ewald energy TEWEN = 353207.26668735
-Hartree energ DENC = -403006.70605265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22088069
PAW double counting = 60998.85474410 -59377.47042176
entropy T*S EENTRO = -0.00015750
eigenvalues EBANDS = -2635.36722581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35240944 eV
energy without entropy = -413.35225194 energy(sigma->0) = -413.35235694
--------------------------------------------------------------------------------------------------------
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 -74.0563 2 -74.0522 3 -74.0582 4 -74.0495 5 -74.0516
6 -74.0408 7 -74.0530 8 -74.0496 9 -74.0486 10 -74.0518
11 -74.0573 12 -74.0538 13 -74.0479 14 -74.0526 15 -74.0521
16 -74.0455 17 -74.5748 18 -74.5641 19 -74.5694 20 -74.5549
21 -74.5653 22 -74.5584 23 -74.5576 24 -74.5639 25 -74.5667
26 -74.5646 27 -74.5555 28 -74.5570 29 -74.5804 30 -74.5791
31 -74.5547 32 -74.5762 33 -74.5528 34 -74.5280 35 -74.5910
36 -74.5589 37 -74.5451 38 -74.5547 39 -74.5557 40 -74.5587
41 -74.5471 42 -74.5466 43 -74.5423 44 -74.5485 45 -74.5407
46 -74.5585 47 -74.5685 48 -74.5454 49 -74.0570 50 -74.0203
51 -74.1265 52 -74.0319 53 -74.0136 54 -74.0368 55 -74.0210
56 -74.0527 57 -74.0244 58 -74.0227 59 -74.0366 60 -74.0466
61 -74.0508 62 -74.0386 63 -74.0511 64 -74.0509 65 -39.2259
66 -39.9961 67 -39.7787 68 -40.3117 69 -77.8652 70 -76.6648
71 -75.2274 72 -75.6584 73 -94.3460
E-fermi : -0.3825 XC(G=0): -5.1453 alpha+bet : -5.3968
Fermi energy: -0.3825446625
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2663 1.00000
2 -21.1352 1.00000
3 -20.0857 1.00000
4 -19.0552 1.00000
5 -11.1780 1.00000
6 -10.0008 1.00000
7 -8.9025 1.00000
8 -8.6459 1.00000
9 -8.6056 1.00000
10 -8.1659 1.00000
11 -8.1638 1.00000
12 -8.1608 1.00000
13 -8.1584 1.00000
14 -8.1578 1.00000
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16 -7.5852 1.00000
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22 -7.0964 1.00000
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24 -7.0854 1.00000
25 -7.0810 1.00000
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27 -7.0669 1.00000
28 -7.0650 1.00000
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31 -6.6392 1.00000
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34 -6.4585 1.00000
35 -6.3216 1.00000
36 -6.3208 1.00000
37 -6.3201 1.00000
38 -6.3185 1.00000
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42 -6.3141 1.00000
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60 -5.9592 1.00000
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63 -5.9472 1.00000
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86 -5.3206 1.00000
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92 -5.2762 1.00000
93 -5.2279 1.00000
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205 -3.1200 1.00000
206 -3.1084 1.00000
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275 -1.6638 1.00000
276 -1.6569 1.00000
277 -1.6496 1.00000
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280 -1.6075 1.00000
281 -1.6013 1.00000
282 -1.6004 1.00000
283 -1.5954 1.00000
284 -1.5836 1.00000
285 -1.5771 1.00000
286 -1.5763 1.00000
287 -1.4571 1.00000
288 -1.4503 1.00000
289 -1.4473 1.00000
290 -1.4422 1.00000
291 -1.4382 1.00000
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293 -1.4102 1.00000
294 -1.3377 1.00000
295 -1.3318 1.00000
296 -1.3246 1.00000
297 -1.1592 1.00000
298 -1.1463 1.00000
299 -1.1120 1.00000
300 -0.9707 1.00000
301 -0.9307 1.00000
302 -0.9248 1.00000
303 -0.9218 1.00000
304 -0.9179 1.00000
305 -0.9168 1.00000
306 -0.9121 1.00000
307 -0.8595 1.00000
308 -0.8578 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| |
| 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) -37.79308
E6 (eV) : -19.9889
E8 (eV) : -17.8042
% 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 388896.66267387938.14676************ -450.25219 21.93503 167.36020
Hartree398984.10889398232.14480************ -276.60783 10.32090 160.96477
E(xc) -2989.02053 -2989.87014 -3008.26748 -0.73707 0.02809 -0.08059
Local ************************805660.59641 706.53959 -22.18249 -327.34369
n-local 310.02426 312.07878 247.60383 -0.29221 1.21572 -0.65495
augment 3334.94733 3336.05527 3450.00168 1.08175 -1.39610 0.06568
Kinetic 9846.35001 9850.63926 10165.79645 24.30430 -10.86655 1.83114
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71125 -39.52092 -26.73678 -0.04822 0.04484 -0.05053
-------------------------------------------------------------------------------------
Total -73.38826 -71.67833 5.17828 3.98811 -0.90058 2.09202
in kB -38.01930 -37.13346 2.68265 2.06607 -0.46655 1.08379
external pressure = -24.16 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
-----------------------------------------------------------------------------------------------
-.400E+00 -.105E+00 0.287E+04 0.399E+00 0.112E+00 -.287E+04 -.574E-02 0.138E-02 -.108E+01 0.311E-04 0.172E-03 0.202E-03
-.219E+00 -.329E+00 0.287E+04 0.205E+00 0.336E+00 -.287E+04 0.133E-01 -.108E-01 -.108E+01 -.782E-04 -.122E-04 0.293E-03
-.270E+00 -.556E+00 0.287E+04 0.268E+00 0.548E+00 -.287E+04 0.484E-02 0.141E-01 -.109E+01 0.721E-04 0.302E-03 0.266E-03
0.157E+00 -.460E+00 0.287E+04 -.144E+00 0.485E+00 -.287E+04 -.124E-01 -.208E-01 -.111E+01 0.205E-03 -.654E-05 0.333E-03
-.377E+00 0.136E+00 0.287E+04 0.366E+00 -.166E+00 -.287E+04 0.122E-01 0.250E-01 -.109E+01 0.189E-04 0.120E-03 0.153E-03
-.719E+00 0.372E-01 0.287E+04 0.695E+00 -.429E-01 -.287E+04 0.263E-01 0.825E-02 -.115E+01 0.688E-04 -.876E-04 0.207E-03
-.603E+00 0.204E+00 0.287E+04 0.612E+00 -.215E+00 -.287E+04 -.949E-02 0.129E-01 -.113E+01 0.112E-03 0.565E-04 0.131E-03
0.823E-01 -.173E+00 0.287E+04 -.101E+00 0.186E+00 -.287E+04 0.153E-01 -.948E-03 -.109E+01 0.435E-04 -.271E-03 0.280E-03
0.704E-01 0.855E-01 0.287E+04 -.619E-01 -.489E-01 -.287E+04 -.932E-02 -.304E-01 -.111E+01 0.878E-05 -.616E-04 0.168E-03
0.341E+00 0.131E+00 0.287E+04 -.339E+00 -.110E+00 -.287E+04 -.701E-02 -.159E-01 -.110E+01 -.958E-04 0.298E-04 0.161E-03
-.192E-01 0.374E-01 0.287E+04 0.123E-01 -.316E-01 -.287E+04 0.269E-02 -.441E-02 -.112E+01 -.136E-03 -.118E-03 0.170E-03
0.310E+00 -.342E+00 0.287E+04 -.319E+00 0.358E+00 -.287E+04 0.125E-01 -.128E-01 -.111E+01 -.634E-05 0.115E-03 0.246E-03
0.961E-01 0.424E+00 0.287E+04 -.665E-01 -.437E+00 -.287E+04 -.283E-01 0.112E-01 -.113E+01 0.155E-04 -.123E-03 0.146E-03
0.308E+00 0.279E+00 0.287E+04 -.299E+00 -.286E+00 -.287E+04 -.657E-02 0.764E-02 -.110E+01 -.408E-04 0.573E-04 0.202E-03
0.516E+00 0.455E+00 0.287E+04 -.490E+00 -.455E+00 -.287E+04 -.275E-01 -.880E-03 -.109E+01 -.127E-03 -.246E-03 0.171E-03
0.687E+00 0.328E+00 0.287E+04 -.701E+00 -.327E+00 -.287E+04 0.116E-01 -.160E-02 -.107E+01 -.901E-04 0.747E-04 0.273E-03
0.702E+00 -.119E+01 0.106E+04 -.703E+00 0.118E+01 -.106E+04 -.246E-02 -.185E-02 -.336E+00 -.920E-04 0.817E-05 0.276E-03
-.192E+01 0.234E+00 0.106E+04 0.195E+01 -.223E+00 -.106E+04 -.158E-01 -.203E-01 -.328E+00 0.386E-04 0.157E-03 0.316E-03
-.203E+01 -.220E+01 0.106E+04 0.202E+01 0.221E+01 -.106E+04 0.138E-01 -.162E-01 -.327E+00 -.925E-04 0.242E-03 0.291E-03
0.329E+01 0.110E+01 0.106E+04 -.327E+01 -.110E+01 -.106E+04 0.520E-02 -.193E-01 -.273E+00 0.620E-04 0.345E-04 0.348E-03
0.947E-01 0.126E+01 0.106E+04 -.125E+00 -.124E+01 -.106E+04 0.223E-01 -.231E-01 -.323E+00 -.262E-03 -.176E-03 0.219E-03
0.299E+01 0.336E+01 0.106E+04 -.297E+01 -.334E+01 -.106E+04 -.733E-02 -.494E-02 -.277E+00 -.672E-04 -.736E-04 0.433E-03
0.123E+00 -.133E+01 0.106E+04 -.113E+00 0.137E+01 -.106E+04 -.326E-02 -.343E-01 -.330E+00 0.186E-04 -.169E-03 0.260E-03
-.376E+00 0.122E+01 0.106E+04 0.477E+00 -.116E+01 -.106E+04 -.511E-01 -.394E-01 -.380E+00 0.121E-03 -.180E-03 0.371E-03
-.260E+01 -.424E+00 0.107E+04 0.258E+01 0.472E+00 -.107E+04 0.106E-01 -.469E-01 -.328E+00 -.733E-04 0.200E-03 0.515E-03
-.807E+00 -.390E+01 0.107E+04 0.817E+00 0.389E+01 -.106E+04 -.758E-02 0.284E-03 -.325E+00 0.144E-03 0.136E-03 0.384E-03
0.133E+01 0.320E+00 0.107E+04 -.134E+01 -.325E+00 -.107E+04 0.732E-02 -.375E-02 -.283E+00 -.270E-04 0.680E-04 0.548E-03
0.212E+01 -.284E+01 0.106E+04 -.212E+01 0.281E+01 -.106E+04 0.120E-02 0.360E-02 -.310E+00 0.408E-04 -.612E-04 0.339E-03
-.289E+01 0.268E+01 0.106E+04 0.288E+01 -.267E+01 -.106E+04 0.129E-01 -.228E-01 -.362E+00 0.384E-04 -.115E-03 0.432E-03
0.575E-01 0.904E+00 0.106E+04 -.701E-01 -.896E+00 -.106E+04 0.121E-01 -.113E-01 -.347E+00 0.398E-04 -.633E-04 0.366E-03
0.208E+00 0.412E+01 0.107E+04 -.272E+00 -.410E+01 -.107E+04 0.382E-01 -.186E-01 -.343E+00 -.911E-04 0.345E-04 0.455E-03
-.324E+00 -.193E+01 0.106E+04 0.348E+00 0.190E+01 -.106E+04 -.153E-01 0.157E-01 -.352E+00 0.204E-03 -.388E-04 0.397E-03
0.743E+01 0.176E+02 -.754E+03 -.748E+01 -.175E+02 0.754E+03 0.625E-01 -.849E-01 0.259E+00 -.178E-04 0.215E-03 0.424E-03
0.153E+02 -.636E+01 -.757E+03 -.153E+02 0.636E+01 0.757E+03 -.489E-01 0.313E-01 0.268E+00 0.142E-03 -.862E-04 0.467E-03
0.133E+02 0.108E+02 -.779E+03 -.131E+02 -.107E+02 0.779E+03 -.162E+00 -.113E+00 0.245E+00 0.169E-03 0.257E-04 0.277E-03
0.452E+01 -.308E+01 -.770E+03 -.452E+01 0.305E+01 0.769E+03 -.895E-02 0.208E-01 0.462E+00 0.510E-04 0.119E-03 0.350E-03
0.100E+01 0.139E+02 -.772E+03 -.947E+00 -.139E+02 0.772E+03 -.502E-01 -.232E-01 0.507E+00 0.405E-04 0.179E-04 0.362E-03
-.210E+01 -.431E+01 -.780E+03 0.209E+01 0.431E+01 0.780E+03 0.586E-02 0.501E-02 0.489E+00 -.608E-04 -.106E-03 0.233E-03
0.391E+01 0.778E+01 -.776E+03 -.391E+01 -.780E+01 0.776E+03 0.404E-02 0.196E-01 0.477E+00 -.101E-03 -.378E-05 0.131E-03
0.702E+01 -.711E+01 -.772E+03 -.699E+01 0.714E+01 0.772E+03 -.286E-01 -.664E-02 0.503E+00 0.402E-04 -.299E-04 0.427E-03
-.145E+02 -.795E+01 -.762E+03 0.144E+02 0.794E+01 0.761E+03 0.482E-01 0.125E-01 0.456E+00 -.138E-03 0.122E-03 0.416E-03
-.113E+02 0.138E+02 -.747E+03 0.113E+02 -.138E+02 0.746E+03 -.105E-01 0.479E-03 0.568E+00 -.726E-04 0.995E-04 0.472E-03
-.548E+01 -.105E+02 -.741E+03 0.548E+01 0.105E+02 0.741E+03 0.330E-01 0.615E-02 0.273E+00 -.554E-04 -.168E-04 0.455E-03
-.851E+01 0.584E+01 -.771E+03 0.849E+01 -.587E+01 0.770E+03 0.207E-01 0.316E-01 0.529E+00 -.742E-04 -.106E-03 0.372E-03
-.699E+01 -.141E+02 -.770E+03 0.699E+01 0.141E+02 0.770E+03 0.511E-03 0.431E-01 0.482E+00 -.470E-04 -.687E-04 0.138E-03
-.141E+01 -.165E+01 -.778E+03 0.137E+01 0.165E+01 0.777E+03 0.439E-01 -.426E-02 0.514E+00 -.258E-04 -.113E-03 0.189E-03
0.199E+01 -.188E+02 -.766E+03 -.201E+01 0.187E+02 0.765E+03 0.318E-01 0.518E-01 0.458E+00 0.671E-04 -.268E-04 0.391E-03
-.370E+01 0.469E+01 -.778E+03 0.368E+01 -.466E+01 0.778E+03 0.138E-01 -.247E-01 0.444E+00 0.871E-04 -.437E-04 0.393E-03
-.603E+01 0.527E+02 -.242E+04 0.630E+01 -.531E+02 0.241E+04 -.327E+00 0.385E+00 0.148E+01 -.102E-03 0.223E-03 0.711E-04
0.225E+02 0.704E+02 -.259E+04 -.225E+02 -.706E+02 0.258E+04 -.547E-01 0.238E+00 0.104E+01 0.557E-04 0.246E-03 -.372E-05
0.794E+02 0.649E+02 -.249E+04 -.800E+02 -.658E+02 0.248E+04 0.581E+00 0.108E+01 0.278E+01 0.250E-03 0.216E-03 0.228E-04
-.204E+02 0.694E+02 -.259E+04 0.204E+02 -.694E+02 0.259E+04 -.115E-01 0.373E-01 0.669E+00 0.914E-04 0.667E-04 0.250E-04
0.181E+02 -.930E+02 -.248E+04 -.177E+02 0.940E+02 0.248E+04 -.337E+00 -.900E+00 0.147E+01 0.331E-04 -.171E-03 0.984E-04
0.101E+02 -.275E+02 -.262E+04 -.101E+02 0.275E+02 0.262E+04 0.604E-01 -.463E-01 0.951E+00 0.496E-04 -.757E-04 -.203E-04
0.547E+02 -.392E+02 -.257E+04 -.550E+02 0.395E+02 0.257E+04 0.292E+00 -.250E+00 0.107E+01 0.178E-03 0.305E-05 0.286E-04
0.711E+01 0.624E+01 -.263E+04 -.713E+01 -.625E+01 0.263E+04 0.289E-01 0.271E-01 0.993E+00 0.130E-03 -.113E-03 -.348E-04
0.179E+02 0.252E+02 -.262E+04 -.180E+02 -.254E+02 0.262E+04 0.104E+00 0.227E+00 0.110E+01 0.328E-05 0.496E-04 -.875E-04
0.110E+02 0.147E+02 -.261E+04 -.113E+02 -.147E+02 0.261E+04 0.227E+00 0.128E-01 0.114E+01 0.203E-04 0.122E-03 0.257E-04
-.213E+02 0.192E+02 -.262E+04 0.213E+02 -.192E+02 0.262E+04 -.181E-01 0.142E-01 0.102E+01 -.155E-03 -.108E-03 -.269E-04
-.766E+02 0.198E+02 -.254E+04 0.767E+02 -.198E+02 0.254E+04 -.106E+00 0.158E-01 0.842E+00 -.174E-03 0.896E-04 0.983E-04
-.110E+02 -.175E+02 -.263E+04 0.110E+02 0.175E+02 0.263E+04 -.380E-02 0.582E-01 0.100E+01 -.252E-04 -.169E-03 -.852E-04
-.528E+02 -.811E+02 -.252E+04 0.528E+02 0.810E+02 0.253E+04 -.669E-01 0.123E+00 -.292E-02 -.157E-03 -.175E-03 0.551E-04
-.635E+01 -.508E+02 -.261E+04 0.643E+01 0.508E+02 0.261E+04 -.756E-01 -.139E-01 0.990E+00 -.154E-03 -.181E-03 -.304E-04
-.268E+02 -.284E+02 -.261E+04 0.268E+02 0.283E+02 0.261E+04 0.305E-01 0.242E-02 0.102E+01 -.589E-04 -.379E-04 0.144E-05
-.258E+02 0.625E+02 -.276E+03 0.253E+02 -.606E+02 0.275E+03 -.981E+00 0.200E+01 0.342E+00 -.139E-04 0.380E-04 -.445E-04
-.448E+02 -.632E+02 -.262E+03 0.468E+02 0.658E+02 0.260E+03 -.251E+01 -.380E+01 0.292E+01 -.215E-04 -.191E-04 -.459E-04
-.345E+02 0.259E+02 -.313E+03 0.413E+02 -.280E+02 0.315E+03 -.710E+01 0.201E+01 -.221E+01 0.151E-04 0.167E-04 -.620E-04
0.250E+02 -.919E+02 -.325E+03 -.257E+02 0.100E+03 0.327E+03 0.298E+00 -.799E+01 -.206E+01 0.265E-04 -.248E-04 -.788E-04
-.250E+02 -.968E+01 -.163E+04 0.554E+01 0.397E+01 0.163E+04 0.211E+02 0.253E+01 -.840E+01 -.284E-04 0.345E-04 -.265E-03
0.175E+03 0.275E+02 -.184E+04 -.206E+03 -.541E+02 0.182E+04 0.312E+02 0.263E+02 0.117E+02 0.171E-03 0.630E-04 -.413E-03
-.292E+03 0.866E+02 -.159E+04 0.323E+03 -.955E+02 0.159E+04 -.335E+02 0.106E+02 0.512E+01 -.271E-03 0.122E-03 -.422E-03
0.181E+03 -.193E+03 -.163E+04 -.210E+03 0.217E+03 0.163E+04 0.315E+02 -.244E+02 -.320E+01 0.192E-03 -.188E-03 -.495E-03
-.683E+01 0.127E+03 -.169E+04 0.494E+00 -.141E+03 0.170E+04 0.727E+01 0.129E+02 -.106E+02 -.344E-04 0.114E-03 -.437E-03
-----------------------------------------------------------------------------------------------
-.476E+02 -.208E+02 0.470E+01 0.369E-12 -.455E-12 -.202E-10 0.476E+02 0.208E+02 -.471E+01 0.263E-04 0.144E-03 0.127E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02531 6.37462 0.02767 -0.006543 0.008021 -0.106924
9.63942 8.77444 0.02676 -0.001203 -0.003810 -0.122660
8.25399 6.37438 0.02816 0.003031 0.006580 -0.097396
6.86817 8.77514 0.02632 0.000761 0.004438 -0.117667
12.41104 3.97346 0.02786 0.001421 -0.004538 -0.095988
11.02532 1.57350 0.02679 0.001919 0.002375 -0.105782
9.63974 3.97382 0.02667 -0.000158 0.002597 -0.117126
2.70986 1.57344 0.02750 -0.003346 0.011592 -0.103032
15.18303 8.77523 0.02777 -0.000729 0.006171 -0.099858
13.79692 6.37465 0.02766 -0.005773 0.005868 -0.102007
12.41112 8.77464 0.02721 -0.004373 0.001296 -0.111520
5.48201 6.37445 0.02799 0.002913 0.004050 -0.094564
8.25409 1.57309 0.02708 0.001327 -0.002069 -0.108480
6.86827 3.97378 0.02808 0.002352 0.000946 -0.092691
5.48223 1.57329 0.02794 -0.001516 -0.000988 -0.096550
4.09613 3.97378 0.02729 -0.002044 -0.000389 -0.105766
12.41115 7.17329 2.30829 -0.003551 -0.013748 0.052239
11.02589 4.77367 2.30771 0.010503 -0.009789 0.041836
9.63973 7.17404 2.30981 -0.000037 -0.003917 0.074338
13.79963 4.77345 2.31143 0.019441 -0.014608 0.081509
11.02470 9.57404 2.30816 -0.008737 -0.008062 0.048449
4.09663 2.37518 2.31077 0.008179 0.014326 0.088221
8.25453 9.57454 2.30700 0.007351 0.011413 0.022482
12.41464 2.37519 2.31139 0.050464 0.017931 0.099374
8.25281 4.77439 2.30884 -0.011068 0.002302 0.061582
6.86761 7.17351 2.30932 0.002248 -0.011982 0.065955
5.48055 4.77354 2.31206 -0.009053 -0.007991 0.072447
15.18335 7.17130 2.30967 0.002092 -0.028574 0.054172
9.63993 2.37306 2.30798 0.007728 -0.005811 0.055173
13.79729 9.57439 2.30859 -0.000383 -0.003062 0.061355
6.86549 2.37440 2.30975 -0.026486 0.007157 0.062254
16.56920 9.57301 2.30867 0.008807 -0.017480 0.058730
5.47893 3.17008 4.57128 0.015777 -0.000463 0.044763
4.09858 5.56672 4.57191 -0.012526 0.023711 -0.039582
2.72013 3.17165 4.57771 0.037143 0.002845 0.127748
12.40991 5.56628 4.55868 -0.013071 -0.007139 0.054991
6.87158 0.76896 4.55824 0.003614 0.007370 0.090500
11.02622 7.96761 4.55961 0.000436 0.005766 0.058106
4.09587 0.76519 4.55861 0.006460 -0.002624 0.065112
13.79855 7.96966 4.55595 0.001826 0.018324 0.052412
9.63906 5.56447 4.56195 -0.000689 -0.006571 0.077345
8.25667 3.16599 4.55526 -0.000093 -0.018131 0.082586
6.86828 5.56845 4.56756 0.030998 -0.020601 0.007552
11.02634 3.16551 4.55830 0.001294 0.007080 0.074726
8.25286 7.96867 4.55910 0.000037 0.003587 0.060159
1.32221 0.76833 4.55584 0.007708 0.002907 0.072258
5.48078 7.96775 4.56153 0.006625 0.026554 0.031400
9.64006 0.76900 4.56208 -0.011907 0.003608 0.081222
6.89072 3.94900 6.85118 -0.056592 -0.009154 -0.155644
5.48520 1.54294 6.85532 -0.012436 0.038087 0.024613
4.08845 3.95604 6.88736 0.012217 0.161152 -0.035892
8.25721 1.55820 6.87756 0.008485 0.021554 0.085656
5.49143 6.38232 6.85322 0.071767 0.057581 -0.254918
15.17955 8.76780 6.85928 0.010439 -0.006819 0.023536
13.77924 6.37270 6.84724 0.000336 0.025962 -0.093734
12.40995 8.76038 6.86052 0.006622 0.021597 -0.012745
2.70488 1.54585 6.85701 0.012985 0.017016 0.025804
12.39838 3.95967 6.85909 0.005054 0.008991 0.014974
11.02629 1.55865 6.86291 -0.009205 0.004617 -0.021582
9.64576 3.95843 6.87328 0.007873 0.001195 0.024433
9.64058 8.75592 6.86182 -0.008487 0.000369 -0.016833
8.26552 6.36329 6.87302 -0.032475 -0.037210 0.182461
6.87259 8.76344 6.85964 -0.000342 -0.005378 0.000406
11.02339 6.36069 6.86417 -0.018585 -0.007465 -0.018345
7.91852 3.41333 9.35067 -1.436947 3.720802 0.007906
7.84167 5.34115 9.08327 -0.493712 -1.168407 0.915311
5.49167 4.60067 9.42288 -0.219811 -0.081936 -0.210573
4.55132 5.79079 9.37607 -0.382137 0.187883 -0.078643
7.32658 4.59370 9.66038 1.567956 -3.057707 -4.355191
4.56965 4.84368 9.14041 0.286715 -0.362408 0.563109
8.96209 3.92094 11.18935 -2.834582 1.753986 1.603427
6.30568 5.32048 11.56004 2.469964 -0.417378 0.929116
7.41686 4.25726 11.48024 0.925727 -0.883394 0.589945
-----------------------------------------------------------------------------------
total drift: 0.000242 -0.000408 0.006404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.1454845104 eV
energy without entropy= -451.1453270075 energy(sigma->0) = -451.14543201
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.794
2 0.376 0.216 7.203 7.794
3 0.376 0.216 7.202 7.794
4 0.376 0.215 7.203 7.794
5 0.376 0.216 7.203 7.794
6 0.376 0.215 7.204 7.796
7 0.376 0.215 7.203 7.794
8 0.375 0.216 7.203 7.794
9 0.376 0.215 7.204 7.795
10 0.376 0.216 7.203 7.794
11 0.376 0.216 7.203 7.794
12 0.376 0.215 7.203 7.794
13 0.376 0.215 7.204 7.795
14 0.376 0.216 7.203 7.794
15 0.376 0.216 7.203 7.794
16 0.376 0.215 7.203 7.794
17 0.367 0.276 7.197 7.840
18 0.366 0.275 7.199 7.840
19 0.367 0.276 7.198 7.840
20 0.366 0.275 7.199 7.840
21 0.366 0.275 7.198 7.840
22 0.366 0.275 7.199 7.840
23 0.366 0.275 7.199 7.841
24 0.366 0.275 7.198 7.839
25 0.366 0.275 7.198 7.840
26 0.366 0.275 7.198 7.840
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 7.839
31 0.366 0.275 7.199 7.840
32 0.367 0.276 7.197 7.839
33 0.365 0.274 7.196 7.835
34 0.365 0.273 7.200 7.838
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 0.366 0.273 7.198 7.837
40 0.366 0.274 7.198 7.838
41 0.365 0.272 7.199 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.366 0.272 7.200 7.838
46 0.366 0.274 7.197 7.837
47 0.366 0.275 7.196 7.836
48 0.366 0.273 7.199 7.838
49 0.370 0.217 7.219 7.807
50 0.375 0.213 7.206 7.794
51 0.352 0.216 7.197 7.765
52 0.375 0.216 7.202 7.793
53 0.369 0.213 7.222 7.803
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 0.375 0.217 7.204 7.795
61 0.376 0.215 7.200 7.792
62 0.380 0.221 7.206 7.807
63 0.376 0.216 7.201 7.792
64 0.376 0.215 7.200 7.792
65 0.728 0.219 0.105 1.052
66 1.017 0.515 0.265 1.797
67 1.147 0.663 0.343 2.153
68 1.171 0.632 0.355 2.158
69 0.155 0.619 0.000 0.774
70 0.147 0.639 0.000 0.786
71 0.157 0.610 0.000 0.767
72 0.156 0.616 0.000 0.772
73 0.538 0.638 0.091 1.267
--------------------------------------------------
tot 28.92 20.82 462.02 511.76
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): 7320.274
User time (sec): 5951.192
System time (sec): 1369.082
Elapsed time (sec): 7334.784
Maximum memory used (kb): 216436.
Average memory used (kb): N/A
Minor page faults: 521081
Major page faults: 8
Voluntary context switches: 3782