iterations/neb0_image02_iter12_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 2024.09.18 01:39:44
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 0.412 0.914 0.001- 3 2.77 1 2.77 4 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 8 2.77 7 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.79
6 0.912 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 0.662 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 0.162 0.664 0.001- 3 2.77 16 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 5 2.77 12 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 2.76 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 2.77 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 35 2.77 27 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 2.78 35 2.78
32 2.78 5 2.79 8 2.79 6 2.79
25 0.496 0.497 0.080- 41 2.76 42 2.76 43 2.76 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 0.080- 45 2.76 47 2.76 43 2.77 25 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- 34 2.76 43 2.76 20 2.77 28 2.77 22 2.77 33 2.77 31 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 34 2.77 17 2.77 32 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 2.78 6 2.79 13 2.79 7 2.79
30 0.746 0.997 0.080- 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 33 2.77 22 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 0.080- 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 22 2.77 34 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 2.76 20 2.77 33 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 2.77 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 2.76 41 2.77 44 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.79 64 2.80 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 2.82
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 37 2.77 41 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 2.76 26 2.77 34 2.77 41 2.77 45 2.77 33 2.77 47 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 24 2.76 23 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 2.78 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- 65 2.75 52 2.75 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 2.82
42 2.82
53 0.163 0.665 0.236- 63 2.75 68 2.76 54 2.76 62 2.77 47 2.78 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 2.76 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 50 2.78 51 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 52 2.77 62 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 2.46 64 2.76 61 2.76 60 2.77 53 2.77 63 2.77 49 2.78 41 2.80
43 2.81 45 2.82
63 0.164 0.913 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 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 2.80
38 2.81
65 0.535 0.358 0.322- 69 1.31 66 1.94 49 2.75
66 0.430 0.557 0.312- 69 1.10 65 1.94 62 2.46
67 0.256 0.479 0.324- 70 0.99 68 1.52
68 0.109 0.603 0.323- 70 0.97 67 1.52 53 2.76
69 0.423 0.476 0.331- 66 1.10 65 1.31
70 0.160 0.505 0.315- 68 0.97 67 0.99
71 0.605 0.408 0.385-
72 0.292 0.554 0.398-
73 0.447 0.443 0.396-
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)
0.662465270 0.663913850 0.000916240
0.412498230 0.913846220 0.000880150
0.412521830 0.663886580 0.000936050
0.162503970 0.913928380 0.000864900
0.912500660 0.413822010 0.000924950
0.912489000 0.163872040 0.000883930
0.662520410 0.413864660 0.000878020
0.162462130 0.163868760 0.000910750
0.912467870 0.913938480 0.000921830
0.912452970 0.663917330 0.000917050
0.662482210 0.913871010 0.000898720
0.162492440 0.663894240 0.000930420
0.662562430 0.163823970 0.000894440
0.412548790 0.413859610 0.000933640
0.412536400 0.163847870 0.000927660
0.162506610 0.413860230 0.000902360
0.745884550 0.747074270 0.079487950
0.745903050 0.497162470 0.079464980
0.495870260 0.747162930 0.079547130
0.996117780 0.497136110 0.079608470
0.495802580 0.997118140 0.079482450
0.245796080 0.247385870 0.079584700
0.245928420 0.997180850 0.079436340
0.996085720 0.247387310 0.079609170
0.495719580 0.497249500 0.079509300
0.245863270 0.747099750 0.079527940
0.245718800 0.497149880 0.079631490
0.996047530 0.746844200 0.079539500
0.745905870 0.247138610 0.079476540
0.745870320 0.997158770 0.079500200
0.495549470 0.247295170 0.079543600
0.995972700 0.996997440 0.079502550
0.329091520 0.330152420 0.157352600
0.079752400 0.579788290 0.157350300
0.080203220 0.330322710 0.157602720
0.829450490 0.579713570 0.156927530
0.579733200 0.080084420 0.156920640
0.579595900 0.829821570 0.156960780
0.329577540 0.079684830 0.156927420
0.829544640 0.830037930 0.156833720
0.579630520 0.579518570 0.157046080
0.579848950 0.329717010 0.156812660
0.329534590 0.579913170 0.157227470
0.829670270 0.329686020 0.156920560
0.329392010 0.829936310 0.156941040
0.079236800 0.080011770 0.156834880
0.079412940 0.829840020 0.157025560
0.829422820 0.080087590 0.157052400
0.415870810 0.411249770 0.235820390
0.414349620 0.160717810 0.235972940
0.162672680 0.412138620 0.237048790
0.663595070 0.162322370 0.236777380
0.162970480 0.664773310 0.235823270
0.912567890 0.913137940 0.236109280
0.910948940 0.663726910 0.235661200
0.663118800 0.912390920 0.236141890
0.163456350 0.161006060 0.236032390
0.912086850 0.412393660 0.236101030
0.913351680 0.162322990 0.236220930
0.663849100 0.412260130 0.236603980
0.413565340 0.911918170 0.236187610
0.414114530 0.662718590 0.236595240
0.163513740 0.912685200 0.236116640
0.663016580 0.662452540 0.236267110
0.534988970 0.357661410 0.321745360
0.429586790 0.557231880 0.312405770
0.255940420 0.479098560 0.324321490
0.108763580 0.603360620 0.322687330
0.422585210 0.475624880 0.331476030
0.159925700 0.504852440 0.314783950
0.604866640 0.408467620 0.385493710
0.292355080 0.554137440 0.398171670
0.446958290 0.442796850 0.395506240
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)
0.66246527 0.66391385 0.00091624
0.41249823 0.91384622 0.00088015
0.41252183 0.66388658 0.00093605
0.16250397 0.91392838 0.00086490
0.91250066 0.41382201 0.00092495
0.91248900 0.16387204 0.00088393
0.66252041 0.41386466 0.00087802
0.16246213 0.16386876 0.00091075
0.91246787 0.91393848 0.00092183
0.91245297 0.66391733 0.00091705
0.66248221 0.91387101 0.00089872
0.16249244 0.66389424 0.00093042
0.66256243 0.16382397 0.00089444
0.41254879 0.41385961 0.00093364
0.41253640 0.16384787 0.00092766
0.16250661 0.41386023 0.00090236
0.74588455 0.74707427 0.07948795
0.74590305 0.49716247 0.07946498
0.49587026 0.74716293 0.07954713
0.99611778 0.49713611 0.07960847
0.49580258 0.99711814 0.07948245
0.24579608 0.24738587 0.07958470
0.24592842 0.99718085 0.07943634
0.99608572 0.24738731 0.07960917
0.49571958 0.49724950 0.07950930
0.24586327 0.74709975 0.07952794
0.24571880 0.49714988 0.07963149
0.99604753 0.74684420 0.07953950
0.74590587 0.24713861 0.07947654
0.74587032 0.99715877 0.07950020
0.49554947 0.24729517 0.07954360
0.99597270 0.99699744 0.07950255
0.32909152 0.33015242 0.15735260
0.07975240 0.57978829 0.15735030
0.08020322 0.33032271 0.15760272
0.82945049 0.57971357 0.15692753
0.57973320 0.08008442 0.15692064
0.57959590 0.82982157 0.15696078
0.32957754 0.07968483 0.15692742
0.82954464 0.83003793 0.15683372
0.57963052 0.57951857 0.15704608
0.57984895 0.32971701 0.15681266
0.32953459 0.57991317 0.15722747
0.82967027 0.32968602 0.15692056
0.32939201 0.82993631 0.15694104
0.07923680 0.08001177 0.15683488
0.07941294 0.82984002 0.15702556
0.82942282 0.08008759 0.15705240
0.41587081 0.41124977 0.23582039
0.41434962 0.16071781 0.23597294
0.16267268 0.41213862 0.23704879
0.66359507 0.16232237 0.23677738
0.16297048 0.66477331 0.23582327
0.91256789 0.91313794 0.23610928
0.91094894 0.66372691 0.23566120
0.66311880 0.91239092 0.23614189
0.16345635 0.16100606 0.23603239
0.91208685 0.41239366 0.23610103
0.91335168 0.16232299 0.23622093
0.66384910 0.41226013 0.23660398
0.41356534 0.91191817 0.23618761
0.41411453 0.66271859 0.23659524
0.16351374 0.91268520 0.23611664
0.66301658 0.66245254 0.23626711
0.53498897 0.35766141 0.32174536
0.42958679 0.55723188 0.31240577
0.25594042 0.47909856 0.32432149
0.10876358 0.60336062 0.32268733
0.42258521 0.47562488 0.33147603
0.15992570 0.50485244 0.31478395
0.60486664 0.40846762 0.38549371
0.29235508 0.55413744 0.39817167
0.44695829 0.44279685 0.39550624
position of ions in cartesian coordinates (Angst):
11.02505855 6.37459310 0.02661898
9.63918660 8.77432789 0.02557048
8.25380963 6.37433127 0.02719451
6.86798087 8.77511675 0.02512743
12.41080427 3.97332716 0.02687203
11.02508999 1.57342338 0.02568030
9.63953485 3.97373666 0.02550860
2.70959945 1.57339189 0.02645948
15.18281107 8.77521373 0.02678138
13.79666629 6.37462652 0.02664251
12.41087122 8.77456591 0.02610998
5.48180143 6.37440482 0.02703094
8.25391281 1.57296184 0.02598564
6.86809668 3.97368818 0.02712449
5.48203189 1.57319131 0.02695076
4.09590766 3.97369413 0.02621573
12.41091528 7.17306092 2.30931663
11.02574697 4.77352363 2.30864929
9.63952351 7.17391219 2.31103595
13.79970635 4.77327054 2.31281803
11.02438721 9.57386628 2.30915684
4.09648743 2.37528448 2.31212745
8.25440519 9.57446839 2.30781723
12.41488107 2.37529830 2.31283836
8.25247049 4.77435925 2.30993690
6.86737096 7.17330556 2.31047843
5.48018478 4.77340275 2.31348681
15.18317166 7.17085189 2.31081428
9.63978362 2.37291040 2.30898514
13.79708828 9.57425639 2.30967252
6.86497532 2.37441362 2.31093340
16.56905385 9.57270737 2.30974079
5.47878776 3.16997053 4.57147248
4.09823387 5.56685846 4.57140566
2.72033225 3.17160558 4.57873907
12.40964687 5.56614104 4.55912317
6.87138752 0.76893349 4.55892300
11.02599524 7.96756214 4.56008916
4.09572181 0.76509681 4.55911997
13.79835112 7.96963953 4.55639776
9.63883705 5.56426874 4.56256733
8.25649646 3.16578993 4.55578592
6.86823611 5.56805750 4.56783715
11.02606848 3.16549237 4.55892067
8.25264597 7.96866382 4.55951567
1.32203162 0.76823593 4.55643146
5.48061942 7.96773929 4.56197118
9.63968876 0.76896392 4.56275094
6.89046007 3.94862970 6.85115100
5.48478355 1.54313793 6.85558294
4.08820520 3.95716403 6.88683898
8.25703754 1.55854417 6.87895387
5.49197450 6.38284524 6.85123467
15.17948223 8.76752732 6.85954395
13.77893567 6.37279819 6.84652615
12.40972423 8.76035478 6.86049135
2.70475303 1.54590557 6.85731011
12.39829841 3.95961280 6.85930427
11.02606735 1.55855012 6.86278765
9.64537127 3.95833071 6.87391618
9.64032949 8.75581565 6.86181963
8.26499304 6.36311677 6.87366226
6.87228458 8.76318032 6.85975778
11.02307017 6.36056228 6.86412929
7.91404675 3.43409910 9.34747858
7.85177219 5.35028227 9.07614097
5.49344428 4.60008234 9.42232137
4.55054992 5.79318905 9.37484508
7.32176211 4.56672967 9.63017801
4.57170408 4.84735916 9.14523283
8.97041509 3.92191679 11.19952187
6.31314418 5.32057089 11.56784718
7.41000347 4.25153014 11.49041002
--------------------------------------------------------------------------------------------------------
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 4651 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4218401E+04 (-0.2537569E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14401.638628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004076 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634641
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403673.59186773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14490585
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00320141
eigenvalues EBANDS = 2483.30139522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.40058303 eV
energy without entropy = 4218.40378444 energy(sigma->0) = 4218.40165016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4319829E+04 (-0.3915333E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14401.638628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004076 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634641
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403673.59186773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14490585
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00036541
eigenvalues EBANDS = -1836.53008247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.42805866 eV
energy without entropy = -101.42769325 energy(sigma->0) = -101.42793686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3226970E+03 (-0.3009803E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14401.638628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004076 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634641
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403673.59186773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14490585
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01209681
eigenvalues EBANDS = -2159.23954095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.12505493 eV
energy without entropy = -424.13715174 energy(sigma->0) = -424.12908720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.8686508E+01 (-0.8569506E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14401.638628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004076 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634641
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403673.59186773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14490585
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01322746
eigenvalues EBANDS = -2167.92717943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.81156276 eV
energy without entropy = -432.82479022 energy(sigma->0) = -432.81597191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.3019457E+00 (-0.3012583E+00)
number of electron 674.0000013 magnetization 69.8751521
augmentation part 188.1676433 magnetization 53.5614213
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14401.638628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97547E+01 rms(broyden)= 0.97544E+01
rms(prec ) = 0.98359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634641
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403673.59186773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14490585
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01329122
eigenvalues EBANDS = -2168.22918886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.11350842 eV
energy without entropy = -433.12679964 energy(sigma->0) = -433.11793883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.3578003E+02 (-0.1041597E+02)
number of electron 674.0000014 magnetization 67.9704884
augmentation part 200.6590675 magnetization 52.5190719
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.204001 electrons x Angstroem
Tr[quadrupol] -14386.413030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042408 eV
added-field ion interaction 13.826260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81928E+01 rms(broyden)= 0.81914E+01
rms(prec ) = 0.91702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
0.7111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.43612242
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402777.52767314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16940252
PAW double counting = 51850.61099394 -50142.60183513
entropy T*S EENTRO = -0.00111532
eigenvalues EBANDS = -2956.46045801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.33348173 eV
energy without entropy = -397.33236642 energy(sigma->0) = -397.33310996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) :-0.4452543E+03 (-0.4224079E+02)
number of electron 674.0000013 magnetization 66.7042603
augmentation part 181.3710002 magnetization 48.0363838
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -7.414054 electrons x Angstroem
Tr[quadrupol] -14402.051845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.608086 eV
added-field ion interaction -306.346540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15172E+02 rms(broyden)= 0.15171E+02
rms(prec ) = 0.20918E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4767
0.8402 0.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1045.69764432
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403700.75397732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.12455380
PAW double counting = 54409.98363152 -52721.79657067
entropy T*S EENTRO = -0.00416001
eigenvalues EBANDS = -2128.87994728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.58774466 eV
energy without entropy = -842.58358465 energy(sigma->0) = -842.58635799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9981
total energy-change (2. order) : 0.3624281E+03 (-0.9940466E+01)
number of electron 674.0000013 magnetization 63.0553455
augmentation part 194.2288426 magnetization 51.7810407
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.102342 electrons x Angstroem
Tr[quadrupol] -14411.138977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000306 eV
added-field ion interaction 3.312702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89711E+01 rms(broyden)= 0.89708E+01
rms(prec ) = 0.10016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5548
1.2360 0.2852 0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.96466661
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403629.56061622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.69362947
PAW double counting = 55933.80127661 -54265.96151822
entropy T*S EENTRO = 0.00729313
eigenvalues EBANDS = -2127.14548816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -480.15967580 eV
energy without entropy = -480.16696893 energy(sigma->0) = -480.16210685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) : 0.3640358E+02 (-0.6838899E+01)
number of electron 674.0000014 magnetization 59.3633108
augmentation part 198.9380996 magnetization 48.7441867
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.779121 electrons x Angstroem
Tr[quadrupol] -14387.950942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.092600 eV
added-field ion interaction -62.896354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72922E+01 rms(broyden)= 0.72920E+01
rms(prec ) = 0.98701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7273
1.8789 0.6106 0.3095 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.66331767
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402930.52959033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.94905783
PAW double counting = 59575.51510526 -57945.90981400
entropy T*S EENTRO = 0.00891601
eigenvalues EBANDS = -2692.49416807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75609466 eV
energy without entropy = -443.76501067 energy(sigma->0) = -443.75906666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10356
total energy-change (2. order) : 0.6202746E+02 (-0.3180843E+01)
number of electron 674.0000014 magnetization 57.9299162
augmentation part 199.0304185 magnetization 42.2801313
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.833234 electrons x Angstroem
Tr[quadrupol] -14420.555126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.234835 eV
added-field ion interaction -74.802065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40033E+01 rms(broyden)= 0.40030E+01
rms(prec ) = 0.56922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6991
1.7529 0.6767 0.6767 0.2765 0.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.61537069
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403670.14080703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.27136222
PAW double counting = 61738.58618113 -60114.19743171
entropy T*S EENTRO = -0.00670493
eigenvalues EBANDS = -1880.89768620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.72863486 eV
energy without entropy = -381.72192993 energy(sigma->0) = -381.72639989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10466
total energy-change (2. order) : 0.1073031E+02 (-0.2422872E+01)
number of electron 674.0000014 magnetization 56.7796545
augmentation part 199.5781225 magnetization 39.9945543
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.337628 electrons x Angstroem
Tr[quadrupol] -14424.544070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.159863 eV
added-field ion interaction -54.742673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34050E+01 rms(broyden)= 0.34047E+01
rms(prec ) = 0.36258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6608
1.9323 0.6748 0.6748 0.1127 0.3302 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.74973478
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403671.77669272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.53439835
PAW double counting = 61401.56039452 -59773.65690136
entropy T*S EENTRO = 0.00394360
eigenvalues EBANDS = -1891.45427875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.99832059 eV
energy without entropy = -371.00226420 energy(sigma->0) = -370.99963513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) : 0.2296496E+01 (-0.7905540E+00)
number of electron 674.0000014 magnetization 55.8391430
augmentation part 201.0963605 magnetization 38.6009512
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.946888 electrons x Angstroem
Tr[quadrupol] -14420.310945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026230 eV
added-field ion interaction -30.649684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31444E+01 rms(broyden)= 0.31440E+01
rms(prec ) = 0.39987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
2.0890 0.5543 0.5543 0.1126 0.3311 0.3520 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.97635695
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403547.42469896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.30071314
PAW double counting = 61723.77248762 -60101.28708461
entropy T*S EENTRO = 0.01521101
eigenvalues EBANDS = -2031.09589108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.70182496 eV
energy without entropy = -368.71703597 energy(sigma->0) = -368.70689530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) : 0.5856800E+00 (-0.5271562E+00)
number of electron 674.0000014 magnetization 54.7223631
augmentation part 200.9575337 magnetization 39.3332905
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.454825 electrons x Angstroem
Tr[quadrupol] -14414.765800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006052 eV
added-field ion interaction -20.150237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20908E+01 rms(broyden)= 0.20907E+01
rms(prec ) = 0.24859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6276
2.0738 0.6276 0.6276 0.5173 0.5173 0.1126 0.2724 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.49598252
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403455.47743743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32352305
PAW double counting = 62028.78179924 -60410.43245022
entropy T*S EENTRO = -0.01393574
eigenvalues EBANDS = -2124.83470734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.11614494 eV
energy without entropy = -368.10220920 energy(sigma->0) = -368.11149969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10334
total energy-change (2. order) :-0.2449765E+00 (-0.2954683E+00)
number of electron 674.0000014 magnetization 53.5867535
augmentation part 200.7830291 magnetization 37.3932741
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.083837 electrons x Angstroem
Tr[quadrupol] -14409.759125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction -3.714237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13894E+01 rms(broyden)= 0.13893E+01
rms(prec ) = 0.15457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6091
2.0693 0.7036 0.7036 0.4904 0.4904 0.1126 0.3693 0.2714 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93782788
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403362.15834914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.48922745
PAW double counting = 61837.27050875 -60217.97131002
entropy T*S EENTRO = -0.00005142
eigenvalues EBANDS = -2233.97005595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.36112146 eV
energy without entropy = -368.36107005 energy(sigma->0) = -368.36110433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) :-0.3855508E+01 (-0.1435823E+00)
number of electron 674.0000014 magnetization 50.5156138
augmentation part 200.8166858 magnetization 35.0385879
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.296829 electrons x Angstroem
Tr[quadrupol] -14404.866794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002578 eV
added-field ion interaction 9.608033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13808E+01 rms(broyden)= 0.13808E+01
rms(prec ) = 0.15431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6603
2.0584 1.0058 1.0058 0.5479 0.5479 0.4896 0.1126 0.2934 0.2934 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.25772629
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403261.04005294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.53286495
PAW double counting = 61712.01040501 -60092.84837881
entropy T*S EENTRO = -0.00624776
eigenvalues EBANDS = -2349.16402687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.21662913 eV
energy without entropy = -372.21038137 energy(sigma->0) = -372.21454655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.7494885E+01 (-0.3074894E+00)
number of electron 674.0000014 magnetization 48.7816587
augmentation part 201.2488943 magnetization 33.0457724
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.047878 electrons x Angstroem
Tr[quadrupol] -14394.638930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032123 eV
added-field ion interaction 62.056786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14280E+01 rms(broyden)= 0.14272E+01
rms(prec ) = 0.14932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6676
2.0479 1.1752 1.1752 0.6806 0.5483 0.5483 0.1126 0.3360 0.2675 0.2675
0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.67693372
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403032.51795919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61866545
PAW double counting = 61509.58082001 -59891.35418254
entropy T*S EENTRO = -0.01103690
eigenvalues EBANDS = -2630.74583542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.71151390 eV
energy without entropy = -379.70047700 energy(sigma->0) = -379.70783494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) :-0.2903405E+01 (-0.1158717E+00)
number of electron 674.0000014 magnetization 46.7489596
augmentation part 200.9133890 magnetization 31.1773143
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.091548 electrons x Angstroem
Tr[quadrupol] -14392.399513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034856 eV
added-field ion interaction 77.669997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13331E+01 rms(broyden)= 0.13330E+01
rms(prec ) = 0.15329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6877
2.0884 1.1883 1.1883 0.8540 0.6188 0.6188 0.4147 0.4147 0.1126 0.2752
0.2752 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.28741102
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402993.12515293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.18298911
PAW double counting = 61427.65374016 -59809.08799352
entropy T*S EENTRO = -0.01879521
eigenvalues EBANDS = -2687.54819817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61491855 eV
energy without entropy = -382.59612334 energy(sigma->0) = -382.60865348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11372
total energy-change (2. order) :-0.5532527E+01 (-0.1812288E+00)
number of electron 674.0000014 magnetization 45.5702234
augmentation part 200.4849103 magnetization 30.9635637
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.037202 electrons x Angstroem
Tr[quadrupol] -14391.956442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031472 eV
added-field ion interaction 76.897579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14578E+01 rms(broyden)= 0.14578E+01
rms(prec ) = 0.17693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6695
2.0196 1.3876 0.9745 0.9745 0.6621 0.6621 0.4493 0.4493 0.1126 0.2777
0.2777 0.2568 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.51837763
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403006.73525860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.18930013
PAW double counting = 61400.09175174 -59780.99328744
entropy T*S EENTRO = -0.01266786
eigenvalues EBANDS = -2676.24674223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.14744564 eV
energy without entropy = -388.13477778 energy(sigma->0) = -388.14322302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10555
total energy-change (2. order) :-0.1449755E+01 (-0.6116582E-01)
number of electron 674.0000014 magnetization 44.9726474
augmentation part 200.1981093 magnetization 30.5386358
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.968682 electrons x Angstroem
Tr[quadrupol] -14393.008865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027451 eV
added-field ion interaction 71.817541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11110E+01 rms(broyden)= 0.11108E+01
rms(prec ) = 0.13713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
1.8298 1.6459 0.9286 0.9286 0.7139 0.7139 0.4615 0.4615 0.1126 0.3563
0.2652 0.2652 0.2727 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.44236068
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403038.59736328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.99556487
PAW double counting = 61351.09897398 -59731.18309973
entropy T*S EENTRO = -0.00715204
eigenvalues EBANDS = -2640.38756586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.59720039 eV
energy without entropy = -389.59004835 energy(sigma->0) = -389.59481638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) :-0.1233300E+01 (-0.2143873E-01)
number of electron 674.0000014 magnetization 43.7186591
augmentation part 200.1730206 magnetization 29.6024596
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.947899 electrons x Angstroem
Tr[quadrupol] -14393.542198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026286 eV
added-field ion interaction 70.276685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96851E+00 rms(broyden)= 0.96848E+00
rms(prec ) = 0.11847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
1.9169 1.9169 0.8716 0.8716 0.8517 0.8517 0.5558 0.5558 0.4174 0.4174
0.1126 0.2722 0.2722 0.2412 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.90266966
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403047.30034350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.82759045
PAW double counting = 61309.61687154 -59689.30732694
entropy T*S EENTRO = -0.01221777
eigenvalues EBANDS = -2630.59882442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83050000 eV
energy without entropy = -390.81828223 energy(sigma->0) = -390.82642741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11260
total energy-change (2. order) :-0.1749639E+01 (-0.3661827E-01)
number of electron 674.0000014 magnetization 42.5037896
augmentation part 200.2056285 magnetization 29.2797129
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.980838 electrons x Angstroem
Tr[quadrupol] -14393.831343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028144 eV
added-field ion interaction 69.792309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78843E+00 rms(broyden)= 0.78841E+00
rms(prec ) = 0.90346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
2.0393 2.0393 0.9926 0.9926 0.7975 0.7975 0.5839 0.5839 0.4523 0.4523
0.1126 0.2734 0.2734 0.2361 0.2361 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.41643547
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403047.52663865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.35739757
PAW double counting = 61246.23067391 -59625.51002728
entropy T*S EENTRO = -0.01233834
eigenvalues EBANDS = -2630.57672306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.58013941 eV
energy without entropy = -392.56780106 energy(sigma->0) = -392.57602663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.1602475E+01 (-0.1858884E-01)
number of electron 674.0000014 magnetization 41.7348298
augmentation part 200.3580260 magnetization 28.9216841
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.043738 electrons x Angstroem
Tr[quadrupol] -14393.777899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031870 eV
added-field ion interaction 71.153937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72454E+00 rms(broyden)= 0.72427E+00
rms(prec ) = 0.77130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6763
2.0758 2.0758 0.9585 0.9585 0.7477 0.7477 0.6074 0.6074 0.5193 0.5193
0.1126 0.3096 0.3096 0.2689 0.2689 0.1967 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.77433761
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403041.94599878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.01954757
PAW double counting = 61201.05214525 -59580.13530125
entropy T*S EENTRO = -0.01135372
eigenvalues EBANDS = -2637.97707249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.18261483 eV
energy without entropy = -394.17126112 energy(sigma->0) = -394.17883026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10573
total energy-change (2. order) :-0.9084780E+00 (-0.1042191E-01)
number of electron 674.0000014 magnetization 38.6560787
augmentation part 200.2384037 magnetization 26.1380181
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.033257 electrons x Angstroem
Tr[quadrupol] -14393.899711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031233 eV
added-field ion interaction 67.356610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60999E+00 rms(broyden)= 0.60987E+00
rms(prec ) = 0.64697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
2.2575 2.2575 1.1367 1.1367 0.7784 0.7784 0.6778 0.6778 0.5785 0.5785
0.4185 0.1126 0.3365 0.2720 0.2720 0.2426 0.1951 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.97764828
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403050.19129509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.23240408
PAW double counting = 61191.79237094 -59570.89869327
entropy T*S EENTRO = -0.00826494
eigenvalues EBANDS = -2626.03634383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.09109283 eV
energy without entropy = -395.08282789 energy(sigma->0) = -395.08833785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12802
total energy-change (2. order) :-0.3094809E+01 (-0.5964277E-01)
number of electron 674.0000014 magnetization 34.0426804
augmentation part 200.2304269 magnetization 22.4743730
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.074348 electrons x Angstroem
Tr[quadrupol] -14392.858558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033767 eV
added-field ion interaction 66.829784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67373E+00 rms(broyden)= 0.67371E+00
rms(prec ) = 0.74775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7545
2.5267 2.5267 1.3830 1.3830 0.7814 0.7814 0.6580 0.6580 0.5812 0.5812
0.4426 0.4426 0.1126 0.2694 0.2694 0.2693 0.2693 0.1961 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.44828844
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403031.94156972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.81594113
PAW double counting = 61109.93518014 -59488.88468746
entropy T*S EENTRO = -0.00155218
eigenvalues EBANDS = -2644.59858283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.18590150 eV
energy without entropy = -398.18434932 energy(sigma->0) = -398.18538410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13623
total energy-change (2. order) :-0.3298071E+01 (-0.9864469E-01)
number of electron 674.0000014 magnetization 28.8159461
augmentation part 200.1829575 magnetization 18.6094243
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.065223 electrons x Angstroem
Tr[quadrupol] -14392.406276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033195 eV
added-field ion interaction 59.905756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63139E+00 rms(broyden)= 0.63138E+00
rms(prec ) = 0.70052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7959
3.6204 2.3028 1.4904 1.4904 0.7883 0.7883 0.5970 0.5970 0.6719 0.6719
0.5010 0.5010 0.1126 0.3010 0.3010 0.2706 0.2706 0.2452 0.1958 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.52483179
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403021.82972982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28815816
PAW double counting = 60977.02406383 -59355.15451333
entropy T*S EENTRO = -0.01410274
eigenvalues EBANDS = -2649.36376184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.48397296 eV
energy without entropy = -401.46987022 energy(sigma->0) = -401.47927205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13828
total energy-change (2. order) :-0.3674141E+01 (-0.1134584E+00)
number of electron 674.0000014 magnetization 25.8648432
augmentation part 200.1072969 magnetization 17.5611223
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.968978 electrons x Angstroem
Tr[quadrupol] -14392.625604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027468 eV
added-field ion interaction 42.928964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58362E+00 rms(broyden)= 0.58361E+00
rms(prec ) = 0.63633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8070
4.0706 2.2629 1.5817 1.5817 0.7990 0.7990 0.6165 0.6165 0.6331 0.6331
0.5435 0.5435 0.4141 0.1126 0.3212 0.2695 0.2695 0.2478 0.2335 0.1960
0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.55376668
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403024.71581142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42533662
PAW double counting = 60878.29963293 -59255.60899768
entropy T*S EENTRO = -0.02369401
eigenvalues EBANDS = -2631.12942775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.15811365 eV
energy without entropy = -405.13441965 energy(sigma->0) = -405.15021565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12437
total energy-change (2. order) :-0.1853211E+01 (-0.3882992E-01)
number of electron 674.0000014 magnetization 23.4343157
augmentation part 200.0331313 magnetization 16.4464684
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.860822 electrons x Angstroem
Tr[quadrupol] -14393.454742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021678 eV
added-field ion interaction 33.000538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58661E+00 rms(broyden)= 0.58660E+00
rms(prec ) = 0.63260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7905
4.1511 2.2792 1.6359 1.6359 0.8054 0.8054 0.6403 0.6403 0.6125 0.6125
0.5705 0.5705 0.4285 0.1126 0.3277 0.2694 0.2694 0.2419 0.2419 0.1962
0.2022 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.63113086
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403037.08477245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00157999
PAW double counting = 60849.71753544 -59226.67898935
entropy T*S EENTRO = -0.02747235
eigenvalues EBANDS = -2609.61141801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.01132489 eV
energy without entropy = -406.98385254 energy(sigma->0) = -407.00216744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11731
total energy-change (2. order) :-0.1162850E+01 (-0.2306276E-01)
number of electron 674.0000014 magnetization 22.9625052
augmentation part 199.9939428 magnetization 17.0963294
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.816695 electrons x Angstroem
Tr[quadrupol] -14396.023107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019513 eV
added-field ion interaction 60.549343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54023E+00 rms(broyden)= 0.54023E+00
rms(prec ) = 0.55918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7699
4.1528 2.2401 1.5979 1.5979 0.8040 0.8040 0.6283 0.6283 0.6444 0.6444
0.5760 0.5760 0.3275 0.4440 0.1126 0.3212 0.2692 0.2692 0.2493 0.2493
0.1961 0.2017 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.18210125
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403051.19708867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09465705
PAW double counting = 60830.59522591 -59207.29242647
entropy T*S EENTRO = -0.02915712
eigenvalues EBANDS = -2623.56856825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.17417531 eV
energy without entropy = -408.14501819 energy(sigma->0) = -408.16445627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10407
total energy-change (2. order) :-0.3766820E+00 (-0.1518340E-02)
number of electron 674.0000014 magnetization 24.6649865
augmentation part 199.9926352 magnetization 19.0266842
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.826612 electrons x Angstroem
Tr[quadrupol] -14396.919152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019989 eV
added-field ion interaction 76.082323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53501E+00 rms(broyden)= 0.53501E+00
rms(prec ) = 0.54902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7911
4.2327 2.1873 1.5711 1.5711 1.2041 0.8059 0.8059 0.6803 0.6803 0.6294
0.6294 0.5992 0.5992 0.4532 0.1126 0.3390 0.2672 0.2672 0.2699 0.2699
0.2402 0.2000 0.1956 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.71460487
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403053.22327413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74812474
PAW double counting = 60824.72655492 -59201.37492084
entropy T*S EENTRO = -0.02924401
eigenvalues EBANDS = -2637.15378384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.55085731 eV
energy without entropy = -408.52161330 energy(sigma->0) = -408.54110930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) : 0.3561147E+00 (-0.4621105E-02)
number of electron 674.0000014 magnetization 27.6709959
augmentation part 200.0327385 magnetization 20.9327393
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.919542 electrons x Angstroem
Tr[quadrupol] -14397.139858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024737 eV
added-field ion interaction 92.866360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48856E+00 rms(broyden)= 0.48854E+00
rms(prec ) = 0.49765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8835
4.5362 3.2759 2.1665 1.5306 1.5306 0.8680 0.8680 0.7887 0.7887 0.6034
0.6034 0.5707 0.5707 0.5922 0.4569 0.1126 0.3061 0.3061 0.2694 0.2694
0.2563 0.2467 0.2006 0.1958 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1446.49389468
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403051.77293231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10262624
PAW double counting = 60846.35603634 -59223.09773985
entropy T*S EENTRO = -0.02978468
eigenvalues EBANDS = -2655.28792401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.19474262 eV
energy without entropy = -408.16495794 energy(sigma->0) = -408.18481439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12700
total energy-change (2. order) : 0.2954639E+00 (-0.9940280E-02)
number of electron 674.0000014 magnetization 30.5069240
augmentation part 199.9778666 magnetization 22.2450255
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.966849 electrons x Angstroem
Tr[quadrupol] -14397.374008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027347 eV
added-field ion interaction 103.413404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49591E+00 rms(broyden)= 0.49589E+00
rms(prec ) = 0.52787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
4.9697 4.6874 2.2090 1.5706 1.5706 0.9301 0.9301 0.7931 0.7931 0.6028
0.6028 0.6190 0.5674 0.5674 0.1126 0.3984 0.3984 0.3153 0.2696 0.2696
0.2875 0.2476 0.2476 0.2006 0.1958 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1457.03832781
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403061.92277328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53810263
PAW double counting = 60888.10360857 -59264.84358071
entropy T*S EENTRO = -0.01794107
eigenvalues EBANDS = -2655.83610370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.89927877 eV
energy without entropy = -407.88133769 energy(sigma->0) = -407.89329841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12493
total energy-change (2. order) : 0.2165790E+00 (-0.8300485E-02)
number of electron 674.0000014 magnetization 32.7934436
augmentation part 199.9884718 magnetization 23.4039792
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 1.015280 electrons x Angstroem
Tr[quadrupol] -14397.189790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030156 eV
added-field ion interaction 114.651887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55392E+00 rms(broyden)= 0.55391E+00
rms(prec ) = 0.59081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9358
5.6146 4.6348 2.2184 1.5777 1.5777 0.9387 0.9387 0.7940 0.7940 0.6027
0.6027 0.6105 0.5657 0.5657 0.4085 0.4085 0.1126 0.3158 0.2697 0.2697
0.2874 0.2476 0.2476 0.2006 0.1958 0.1744 0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1468.27400265
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403058.26562792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95359451
PAW double counting = 60910.08358928 -59286.77756150
entropy T*S EENTRO = -0.00956667
eigenvalues EBANDS = -2670.98221110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.68269978 eV
energy without entropy = -407.67313310 energy(sigma->0) = -407.67951088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) : 0.4057066E+00 (-0.4012149E-02)
number of electron 674.0000014 magnetization 25.1530262
augmentation part 200.0076546 magnetization 15.1265776
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 1.076902 electrons x Angstroem
Tr[quadrupol] -14396.810616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033927 eV
added-field ion interaction 124.823679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61358E+00 rms(broyden)= 0.61357E+00
rms(prec ) = 0.65075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9013
6.2654 2.1971 1.7886 1.7886 1.6160 1.6160 0.9437 0.9437 0.8002 0.8002
0.6056 0.6056 0.6478 0.5808 0.5808 0.4556 0.4556 0.1126 0.3175 0.3017
0.2699 0.2699 0.2563 0.2466 0.1958 0.2005 0.2013 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1478.44202249
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403050.12265782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47293725
PAW double counting = 60925.62970545 -59302.35585641
entropy T*S EENTRO = -0.00944313
eigenvalues EBANDS = -2689.37478198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.27699316 eV
energy without entropy = -407.26755003 energy(sigma->0) = -407.27384545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14927
total energy-change (2. order) :-0.1675418E+01 (-0.5196588E-01)
number of electron 674.0000014 magnetization 16.3268236
augmentation part 199.9605805 magnetization 8.8977720
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.834480 electrons x Angstroem
Tr[quadrupol] -14398.587386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020372 eV
added-field ion interaction 94.234859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53781E+00 rms(broyden)= 0.53780E+00
rms(prec ) = 0.56549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0230
9.3192 2.1347 2.1347 2.1488 1.7421 1.7421 0.9546 0.9546 0.8090 0.8090
0.6094 0.6094 0.6033 0.6033 0.5476 0.5476 0.5415 0.1126 0.3521 0.2695
0.2695 0.2944 0.2944 0.2513 0.2477 0.1740 0.2005 0.1959 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.86675808
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403080.04781224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77546543
PAW double counting = 60872.75473754 -59249.21616498
entropy T*S EENTRO = -0.02013479
eigenvalues EBANDS = -2629.10634164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.95241164 eV
energy without entropy = -408.93227685 energy(sigma->0) = -408.94570004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15450
total energy-change (2. order) :-0.8009339E+00 (-0.7060865E-01)
number of electron 674.0000014 magnetization 6.9685042
augmentation part 199.9283475 magnetization 3.5355536
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.557503 electrons x Angstroem
Tr[quadrupol] -14400.669198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009093 eV
added-field ion interaction 59.630027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60006E+00 rms(broyden)= 0.60003E+00
rms(prec ) = 0.60893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
13.5261 2.3214 2.3214 2.0694 1.7441 1.7441 0.9765 0.9765 0.8125 0.8125
0.6129 0.6129 0.6335 0.6335 0.5754 0.5754 0.4564 0.4564 0.1126 0.3441
0.3044 0.2693 0.2693 0.2740 0.2474 0.2474 0.2005 0.1959 0.1740 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.27320545
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403104.41314283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09799410
PAW double counting = 60846.95969242 -59223.57393645
entropy T*S EENTRO = -0.01835586
eigenvalues EBANDS = -2570.11988334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75334551 eV
energy without entropy = -409.73498965 energy(sigma->0) = -409.74722689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15076
total energy-change (2. order) :-0.1145016E+01 (-0.4235144E-01)
number of electron 674.0000014 magnetization 3.7443934
augmentation part 199.9066652 magnetization 2.4438624
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.252391 electrons x Angstroem
Tr[quadrupol] -14403.898427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001864 eV
added-field ion interaction 24.736437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43116E+00 rms(broyden)= 0.43115E+00
rms(prec ) = 0.45843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
14.7340 2.3531 2.3531 2.0330 1.7046 1.7046 0.9780 0.9780 0.8114 0.8114
0.6151 0.6151 0.6427 0.6427 0.5524 0.5524 0.5261 0.1126 0.3692 0.3692
0.3180 0.2697 0.2697 0.2852 0.2508 0.2508 0.2433 0.2004 0.1958 0.1740
0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.38684469
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403147.18735299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06100115
PAW double counting = 60839.33637889 -59216.19047937
entropy T*S EENTRO = 0.01343028
eigenvalues EBANDS = -2492.35926514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89836151 eV
energy without entropy = -410.91179179 energy(sigma->0) = -410.90283827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11969
total energy-change (2. order) :-0.7543798E+00 (-0.6191040E-02)
number of electron 674.0000014 magnetization 3.4539649
augmentation part 199.9347203 magnetization 2.7613648
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.139277 electrons x Angstroem
Tr[quadrupol] -14404.921672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000567 eV
added-field ion interaction 12.403686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37115E+00 rms(broyden)= 0.37115E+00
rms(prec ) = 0.40009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
14.7749 2.3622 2.3622 2.0074 1.7223 1.7223 0.9805 0.9805 0.8053 0.8053
0.6198 0.6198 0.6282 0.6282 0.5583 0.5448 0.5448 0.3923 0.3923 0.1126
0.3452 0.2690 0.2690 0.2926 0.2926 0.2740 0.2432 0.2432 0.2005 0.1958
0.1740 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.05538918
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403155.23549216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29719914
PAW double counting = 60838.56744601 -59215.57601201
entropy T*S EENTRO = 0.00477701
eigenvalues EBANDS = -2471.80712950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.65274135 eV
energy without entropy = -411.65751835 energy(sigma->0) = -411.65433368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.9456786E-01 (-0.1182033E-02)
number of electron 674.0000014 magnetization 4.3392965
augmentation part 199.9751685 magnetization 3.7678764
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.129497 electrons x Angstroem
Tr[quadrupol] -14404.826927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000491 eV
added-field ion interaction 11.146267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35338E+00 rms(broyden)= 0.35337E+00
rms(prec ) = 0.37988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
15.2053 2.5679 2.5679 1.8111 1.8111 1.8384 1.0549 1.0549 0.7950 0.7950
0.7659 0.7659 0.6062 0.6062 0.6091 0.6091 0.6015 0.6015 0.4449 0.4449
0.1126 0.3276 0.3031 0.2693 0.2693 0.2746 0.2478 0.2478 0.2005 0.1959
0.1905 0.1740 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.79804775
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403148.71808108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18103251
PAW double counting = 60845.84721280 -59222.97312409
entropy T*S EENTRO = 0.00264153
eigenvalues EBANDS = -2476.92611960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.74730920 eV
energy without entropy = -411.74995073 energy(sigma->0) = -411.74818971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12038
total energy-change (2. order) :-0.2658820E+00 (-0.4099628E-02)
number of electron 674.0000014 magnetization 4.2687953
augmentation part 200.1662987 magnetization 3.8642460
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.145360 electrons x Angstroem
Tr[quadrupol] -14404.389689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000618 eV
added-field ion interaction 12.511695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46950E+00 rms(broyden)= 0.46901E+00
rms(prec ) = 0.51737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
15.4487 2.5649 2.5649 1.8177 1.8177 1.7447 1.0157 1.0157 0.7920 0.7920
0.8244 0.8244 0.6079 0.6079 0.6228 0.6228 0.5844 0.5844 0.4382 0.4382
0.1126 0.3152 0.3152 0.2693 0.2693 0.2737 0.2480 0.2480 0.2005 0.1959
0.1909 0.1740 0.1779 0.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.16334767
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403133.21576432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88350419
PAW double counting = 60888.55186624 -59266.00339838
entropy T*S EENTRO = -0.00450979
eigenvalues EBANDS = -2493.42931780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.01319121 eV
energy without entropy = -412.00868142 energy(sigma->0) = -412.01168795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) : 0.3902929E+00 (-0.7077501E-03)
number of electron 674.0000014 magnetization 3.2002641
augmentation part 200.1425189 magnetization 2.7742834
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.127612 electrons x Angstroem
Tr[quadrupol] -14404.658199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction 10.984051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43723E+00 rms(broyden)= 0.43723E+00
rms(prec ) = 0.48974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
16.2194 2.5215 2.5215 1.8873 1.8873 1.7310 0.9768 0.9768 0.9216 0.9216
0.8600 0.8600 0.6157 0.6157 0.6081 0.6081 0.5385 0.5385 0.5319 0.4497
0.4497 0.1126 0.3798 0.3296 0.2962 0.2694 0.2694 0.2746 0.2474 0.2474
0.2005 0.1959 0.1902 0.1740 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.63584596
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403138.96348471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25148919
PAW double counting = 60898.70570091 -59276.19606716
entropy T*S EENTRO = -0.00325861
eigenvalues EBANDS = -2486.09420491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62289835 eV
energy without entropy = -411.61963974 energy(sigma->0) = -411.62181215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11792
total energy-change (2. order) : 0.1721596E+00 (-0.2923472E-02)
number of electron 674.0000014 magnetization 2.8890373
augmentation part 200.0755369 magnetization 2.5724919
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.052818 electrons x Angstroem
Tr[quadrupol] -14405.143141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 4.388678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36402E+00 rms(broyden)= 0.36394E+00
rms(prec ) = 0.39150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
18.1960 2.4086 2.4086 2.1528 2.1528 1.7870 1.2339 1.2339 0.9415 0.9415
0.8063 0.8063 0.6898 0.6118 0.6118 0.5669 0.5669 0.5379 0.5379 0.5220
0.4627 0.4627 0.1126 0.3390 0.3189 0.2694 0.2694 0.2869 0.2733 0.2474
0.2474 0.2005 0.1959 0.1901 0.1740 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.04086764
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403145.53513799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23550860
PAW double counting = 60910.63502718 -59288.31403902
entropy T*S EENTRO = 0.00038351
eigenvalues EBANDS = -2472.55442968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45073878 eV
energy without entropy = -411.45112229 energy(sigma->0) = -411.45086662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13166
total energy-change (2. order) :-0.3771693E+00 (-0.3991059E-02)
number of electron 674.0000014 magnetization 2.7205034
augmentation part 199.9899181 magnetization 2.2692555
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.035902 electrons x Angstroem
Tr[quadrupol] -14405.359755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -2.875961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40940E+00 rms(broyden)= 0.40919E+00
rms(prec ) = 0.41636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
19.8189 2.2763 2.2763 2.2925 2.2925 1.8135 1.2407 1.2407 0.9097 0.9097
0.7847 0.7847 0.6075 0.6075 0.6434 0.6434 0.5833 0.5833 0.5271 0.5271
0.4567 0.4567 0.1126 0.3682 0.3417 0.2694 0.2694 0.2927 0.2735 0.2491
0.2454 0.2301 0.2005 0.1959 0.1901 0.1740 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77627252
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403145.45667275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61584380
PAW double counting = 60939.28505822 -59317.23104817
entropy T*S EENTRO = 0.00343301
eigenvalues EBANDS = -2464.86187573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.82790811 eV
energy without entropy = -411.83134112 energy(sigma->0) = -411.82905244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11747
total energy-change (2. order) :-0.3796940E+00 (-0.1640662E-02)
number of electron 674.0000014 magnetization 2.4258116
augmentation part 199.9865176 magnetization 1.9844871
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.066940 electrons x Angstroem
Tr[quadrupol] -14405.482167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -5.162612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36509E+00 rms(broyden)= 0.36506E+00
rms(prec ) = 0.37137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
20.9524 2.1973 2.1973 2.3044 2.3044 1.8133 1.2387 1.2387 0.8803 0.8803
0.7321 0.7321 0.6292 0.6292 0.6069 0.6069 0.6667 0.6667 0.5686 0.5686
0.5283 0.4687 0.4687 0.1126 0.3379 0.3075 0.2694 0.2694 0.2815 0.2743
0.2471 0.2471 0.2005 0.1959 0.1901 0.1740 0.1784 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.48952767
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403143.94537941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20127216
PAW double counting = 60951.29282436 -59329.34030697
entropy T*S EENTRO = 0.00351367
eigenvalues EBANDS = -2463.95013453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20760206 eV
energy without entropy = -412.21111573 energy(sigma->0) = -412.20877328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11627
total energy-change (2. order) :-0.1888613E+00 (-0.2071867E-02)
number of electron 674.0000014 magnetization 2.3401537
augmentation part 199.9934525 magnetization 1.9535646
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.073918 electrons x Angstroem
Tr[quadrupol] -14405.573259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction -5.480211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29179E+00 rms(broyden)= 0.29178E+00
rms(prec ) = 0.29907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
21.8114 2.3560 2.3560 2.0923 2.0923 1.7805 1.2519 1.2519 0.8647 0.8647
0.8512 0.8512 0.7783 0.7783 0.6544 0.6544 0.6087 0.6087 0.6180 0.5395
0.5395 0.4713 0.4713 0.1126 0.3391 0.3391 0.2694 0.2694 0.2959 0.2959
0.2712 0.2475 0.2475 0.2005 0.1959 0.1901 0.1740 0.1668 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.17189999
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403141.80727894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01372160
PAW double counting = 60951.21024831 -59329.29392608
entropy T*S EENTRO = 0.00343877
eigenvalues EBANDS = -2465.73564797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.39646332 eV
energy without entropy = -412.39990209 energy(sigma->0) = -412.39760958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12212
total energy-change (2. order) :-0.1473430E+00 (-0.2872847E-02)
number of electron 674.0000014 magnetization 2.6170686
augmentation part 200.0042758 magnetization 2.2497969
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.050281 electrons x Angstroem
Tr[quadrupol] -14405.427951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction -3.727807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20175E+00 rms(broyden)= 0.20174E+00
rms(prec ) = 0.21319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
22.1651 2.4838 2.4838 1.9673 1.9673 1.6914 1.2971 1.2971 0.9285 0.9285
0.9340 0.9340 0.8514 0.8514 0.6308 0.6308 0.5952 0.5952 0.5581 0.5581
0.5843 0.5282 0.4506 0.4506 0.1126 0.3350 0.3350 0.2694 0.2694 0.2922
0.2726 0.2533 0.2475 0.2475 0.2005 0.1959 0.1901 0.1740 0.1670 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92438976
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403134.49520891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82403594
PAW double counting = 60951.68168472 -59329.84775334
entropy T*S EENTRO = 0.00325643
eigenvalues EBANDS = -2474.67529186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.54380630 eV
energy without entropy = -412.54706273 energy(sigma->0) = -412.54489178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11685
total energy-change (2. order) :-0.1220517E+00 (-0.1556510E-02)
number of electron 674.0000014 magnetization 2.5737847
augmentation part 200.0110343 magnetization 2.1533285
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.009490 electrons x Angstroem
Tr[quadrupol] -14404.931475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.675258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14103E+00 rms(broyden)= 0.14102E+00
rms(prec ) = 0.15535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
22.4700 2.5741 2.5741 1.8762 1.8762 1.6274 1.4153 1.4153 1.0396 1.0396
0.9496 0.9496 0.8265 0.8265 0.6166 0.6166 0.5889 0.5889 0.5831 0.5831
0.5846 0.5846 0.4457 0.4457 0.4426 0.1126 0.3381 0.3141 0.2694 0.2694
0.2836 0.2774 0.2507 0.2507 0.2465 0.2005 0.1959 0.1901 0.1740 0.1666
0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97701065
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403121.43074622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62024217
PAW double counting = 60956.33262659 -59334.63069262
entropy T*S EENTRO = 0.00327843
eigenvalues EBANDS = -2490.57865794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66585796 eV
energy without entropy = -412.66913639 energy(sigma->0) = -412.66695077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11013
total energy-change (2. order) :-0.1025398E+00 (-0.6404563E-03)
number of electron 674.0000014 magnetization 1.9828709
augmentation part 200.0229943 magnetization 1.5728194
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.031278 electrons x Angstroem
Tr[quadrupol] -14404.372137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 2.132299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11382E+00 rms(broyden)= 0.11381E+00
rms(prec ) = 0.13014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
22.9073 2.7381 2.7381 1.8510 1.8510 1.6974 1.5370 1.5370 1.0836 1.0836
0.9653 0.9653 0.8126 0.8126 0.6295 0.6295 0.6033 0.6033 0.6789 0.6789
0.5540 0.5540 0.5752 0.4651 0.4651 0.1126 0.3441 0.3441 0.2694 0.2694
0.3002 0.2911 0.2727 0.2480 0.2480 0.2458 0.2005 0.1959 0.1901 0.1740
0.1666 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78454164
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403106.71587730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43057128
PAW double counting = 60955.23643584 -59333.63675962
entropy T*S EENTRO = 0.00296336
eigenvalues EBANDS = -2507.91135391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76839772 eV
energy without entropy = -412.77136108 energy(sigma->0) = -412.76938551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11205
total energy-change (2. order) :-0.1213293E+00 (-0.5009642E-03)
number of electron 674.0000014 magnetization 1.2729366
augmentation part 200.0464915 magnetization 0.9811873
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.080231 electrons x Angstroem
Tr[quadrupol] -14403.669567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 5.469538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95815E-01 rms(broyden)= 0.95813E-01
rms(prec ) = 0.11691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
23.2507 3.0224 3.0224 1.9083 1.9083 1.7542 1.5994 1.5994 1.1071 1.1071
0.9766 0.9766 0.8148 0.8148 0.7541 0.7541 0.6328 0.6328 0.6024 0.6024
0.6263 0.5522 0.5522 0.4703 0.4703 0.4223 0.1126 0.3335 0.3270 0.2694
0.2694 0.2969 0.2790 0.2790 0.2475 0.2475 0.2440 0.2005 0.1959 0.1901
0.1740 0.1666 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.12162032
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403087.16486901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20438671
PAW double counting = 60945.54165511 -59324.01305468
entropy T*S EENTRO = 0.00189042
eigenvalues EBANDS = -2530.62243692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88972706 eV
energy without entropy = -412.89161748 energy(sigma->0) = -412.89035720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11564
total energy-change (2. order) :-0.1054621E+00 (-0.6122162E-03)
number of electron 674.0000014 magnetization 0.8510543
augmentation part 200.0662965 magnetization 0.7047551
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.136607 electrons x Angstroem
Tr[quadrupol] -14402.720166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction 8.905231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74930E-01 rms(broyden)= 0.74929E-01
rms(prec ) = 0.95435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
23.3934 3.2701 3.2701 1.9449 1.9449 1.7207 1.7207 1.6098 1.1309 1.1309
0.9930 0.9930 0.8187 0.8187 0.8603 0.8603 0.6308 0.6308 0.6006 0.6006
0.6437 0.5568 0.5568 0.5339 0.4550 0.4550 0.1126 0.3858 0.3338 0.3233
0.2694 0.2694 0.2839 0.2839 0.2705 0.2476 0.2476 0.2430 0.2005 0.1959
0.1901 0.1740 0.1666 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.55695587
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403063.41368167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98235576
PAW double counting = 60938.60985955 -59317.16887416
entropy T*S EENTRO = 0.00082474
eigenvalues EBANDS = -2557.60371018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99518912 eV
energy without entropy = -412.99601385 energy(sigma->0) = -412.99546403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11861
total energy-change (2. order) :-0.1546572E+00 (-0.7579159E-03)
number of electron 674.0000014 magnetization 0.3024129
augmentation part 200.0768601 magnetization 0.2449957
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.211494 electrons x Angstroem
Tr[quadrupol] -14401.305685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001309 eV
added-field ion interaction 12.524961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57146E-01 rms(broyden)= 0.57144E-01
rms(prec ) = 0.70000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
24.1674 3.2114 1.9465 1.9465 1.9848 1.9848 0.9611 0.9611 1.0811 1.0811
1.0928 0.9442 0.8090 0.8090 0.6800 0.6800 0.6027 0.6027 0.5701 0.5701
0.5131 0.4076 0.4076 0.1135 0.3626 0.3626 0.3096 0.3070 0.1666 0.1680
0.1735 0.1930 0.1897 0.2012 0.2800 0.2429 0.2429 0.2398 0.2572 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.17592364
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403033.93329722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69899199
PAW double counting = 60941.77853161 -59320.45347405
entropy T*S EENTRO = 0.00022494
eigenvalues EBANDS = -2590.45782817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14984627 eV
energy without entropy = -413.15007122 energy(sigma->0) = -413.14992125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11395
total energy-change (2. order) :-0.7762195E-01 (-0.5158842E-03)
number of electron 674.0000014 magnetization 0.1169129
augmentation part 200.0811170 magnetization 0.1684823
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.230309 electrons x Angstroem
Tr[quadrupol] -14400.572646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001552 eV
added-field ion interaction 12.952062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60345E-01 rms(broyden)= 0.60344E-01
rms(prec ) = 0.64013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
24.3283 3.3930 1.9543 1.9543 1.9942 1.9942 1.4715 0.9652 0.9652 1.1103
1.1103 0.8078 0.8078 0.8564 0.6769 0.6769 0.6040 0.6040 0.5741 0.5741
0.5753 0.4464 0.3943 0.3943 0.1133 0.3594 0.3290 0.3100 0.3059 0.1666
0.1680 0.1735 0.1931 0.1898 0.2014 0.2784 0.2395 0.2426 0.2426 0.2615
0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.60278072
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403020.69703552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57960729
PAW double counting = 60941.48246974 -59320.11467680
entropy T*S EENTRO = 0.00039592
eigenvalues EBANDS = -2604.12209056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22746822 eV
energy without entropy = -413.22786414 energy(sigma->0) = -413.22760019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11153
total energy-change (2. order) :-0.5813199E-01 (-0.3277061E-03)
number of electron 674.0000014 magnetization 0.0864993
augmentation part 200.0811261 magnetization 0.1640350
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.276754 electrons x Angstroem
Tr[quadrupol] -14399.567098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002241 eV
added-field ion interaction 13.912596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51996E-01 rms(broyden)= 0.51996E-01
rms(prec ) = 0.56378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
24.5091 3.4981 2.5021 1.9545 1.9545 1.7952 1.7952 0.9700 0.9700 1.1294
1.1294 0.8200 0.8200 0.6813 0.6813 0.7963 0.7963 0.6244 0.6244 0.5777
0.5777 0.5762 0.4008 0.4008 0.1126 0.3829 0.3593 0.3168 0.3067 0.1666
0.1680 0.1735 0.1930 0.1897 0.2014 0.2809 0.2809 0.2395 0.2427 0.2427
0.2615 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.56262594
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -403004.27135149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48554066
PAW double counting = 60941.35224737 -59319.95109074
entropy T*S EENTRO = 0.00055329
eigenvalues EBANDS = -2621.50520623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28560021 eV
energy without entropy = -413.28615350 energy(sigma->0) = -413.28578464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11576
total energy-change (2. order) :-0.6526354E-01 (-0.3687198E-03)
number of electron 674.0000014 magnetization 0.0932018
augmentation part 200.0812530 magnetization 0.1583793
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.317057 electrons x Angstroem
Tr[quadrupol] -14398.701392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002941 eV
added-field ion interaction 16.884578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36408E-01 rms(broyden)= 0.36407E-01
rms(prec ) = 0.38835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
24.5859 4.2205 2.9716 1.9565 1.9565 1.6781 1.6781 0.9645 0.9645 1.0981
1.0981 1.1032 0.8282 0.8282 0.7006 0.7006 0.7461 0.7461 0.6189 0.6189
0.5658 0.5658 0.4280 0.4280 0.1163 0.3947 0.3570 0.3570 0.3161 0.1735
0.1666 0.1680 0.1898 0.1933 0.2014 0.2934 0.2812 0.2718 0.2621 0.2464
0.2464 0.2385 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.53390765
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402989.35789234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40677946
PAW double counting = 60942.80818558 -59321.38136262
entropy T*S EENTRO = 0.00036772
eigenvalues EBANDS = -2639.40193019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35086375 eV
energy without entropy = -413.35123147 energy(sigma->0) = -413.35098633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11905
total energy-change (2. order) :-0.5434681E-01 (-0.3680991E-03)
number of electron 674.0000014 magnetization 0.1742929
augmentation part 200.0813086 magnetization 0.2174823
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.340225 electrons x Angstroem
Tr[quadrupol] -14398.462252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003386 eV
added-field ion interaction 30.299594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28720E-01 rms(broyden)= 0.28718E-01
rms(prec ) = 0.32139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
24.4905 6.2249 2.9718 1.9580 1.9580 1.7280 1.6425 1.6425 0.9453 0.9453
1.0424 1.0424 0.8314 0.8314 0.8219 0.8219 0.7044 0.7044 0.6146 0.6146
0.5785 0.5785 0.5172 0.4174 0.4174 0.1206 0.3696 0.3598 0.3286 0.1668
0.1679 0.1732 0.3056 0.1897 0.1932 0.2012 0.2885 0.2815 0.2634 0.2372
0.2484 0.2484 0.2479 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.94847833
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402975.27263068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.33941576
PAW double counting = 60945.89238424 -59324.45227652
entropy T*S EENTRO = 0.00005414
eigenvalues EBANDS = -2666.90171682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40521056 eV
energy without entropy = -413.40526470 energy(sigma->0) = -413.40522861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12073
total energy-change (2. order) :-0.7413806E-01 (-0.3645412E-03)
number of electron 674.0000014 magnetization -0.0123508
augmentation part 200.0831916 magnetization -0.0060335
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.369914 electrons x Angstroem
Tr[quadrupol] -14397.866552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004003 eV
added-field ion interaction 35.150963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20507E-01 rms(broyden)= 0.20505E-01
rms(prec ) = 0.22284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2175
17.1780 6.6991 2.4466 2.1490 1.8090 1.8090 0.9507 0.9507 1.2505 1.2505
1.1312 1.1312 0.8149 0.5804 0.5804 0.5501 0.5501 0.4478 0.4478 0.5189
0.4446 0.4446 0.4126 0.3726 0.3308 0.3308 0.1524 0.1643 0.1669 0.1725
0.1953 0.1900 0.2979 0.2886 0.2242 0.2729 0.2568 0.2420 0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.79923067
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402962.30097077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.25197546
PAW double counting = 60949.43909440 -59327.99481091
entropy T*S EENTRO = -0.00003911
eigenvalues EBANDS = -2684.71490934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47934863 eV
energy without entropy = -413.47930951 energy(sigma->0) = -413.47933559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11197
total energy-change (2. order) :-0.5701414E-01 (-0.1290871E-03)
number of electron 674.0000014 magnetization 0.0259438
augmentation part 200.0841276 magnetization 0.0599547
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.366338 electrons x Angstroem
Tr[quadrupol] -14397.773216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003926 eV
added-field ion interaction 34.811151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14441E-01 rms(broyden)= 0.14438E-01
rms(prec ) = 0.15568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
17.1374 7.5414 2.5286 2.2474 1.8194 1.8194 0.9541 0.9541 1.2444 1.2444
1.1288 1.1288 0.7619 0.7619 0.5931 0.5931 0.5666 0.5666 0.4635 0.4635
0.4086 0.4086 0.4088 0.3645 0.3645 0.1504 0.1659 0.1671 0.1720 0.1964
0.1905 0.3327 0.3211 0.2239 0.2917 0.2917 0.2743 0.2590 0.2420 0.2485
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.45949540
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402960.29190719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.19433316
PAW double counting = 60952.07920697 -59330.66149940
entropy T*S EENTRO = -0.00021121
eigenvalues EBANDS = -2686.35686149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53636277 eV
energy without entropy = -413.53615157 energy(sigma->0) = -413.53629237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10682
total energy-change (2. order) :-0.2603750E-01 (-0.4976283E-04)
number of electron 674.0000014 magnetization 0.0763930
augmentation part 200.0855550 magnetization 0.0931605
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.366530 electrons x Angstroem
Tr[quadrupol] -14397.691469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003930 eV
added-field ion interaction 34.829370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12507E-01 rms(broyden)= 0.12507E-01
rms(prec ) = 0.13725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
16.8951 8.4264 2.5769 2.2310 1.8152 1.8152 1.3013 1.3013 0.9514 0.9514
1.1314 1.1314 0.8950 0.8950 0.5868 0.5868 0.6081 0.5581 0.5581 0.4853
0.4853 0.3900 0.3900 0.4092 0.3782 0.1504 0.3435 0.3183 0.3183 0.1658
0.1670 0.1721 0.1969 0.1903 0.2240 0.2913 0.2775 0.2775 0.2626 0.2419
0.2456 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.47771020
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402959.40074357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.17383885
PAW double counting = 60951.45169188 -59330.02488755
entropy T*S EENTRO = -0.00020737
eigenvalues EBANDS = -2687.28088368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56240027 eV
energy without entropy = -413.56219290 energy(sigma->0) = -413.56233114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11035
total energy-change (2. order) :-0.2444225E-01 (-0.4667786E-04)
number of electron 674.0000014 magnetization 0.1161086
augmentation part 200.0848016 magnetization 0.1160890
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.363602 electrons x Angstroem
Tr[quadrupol] -14397.590285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003868 eV
added-field ion interaction 33.466308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13017E-01 rms(broyden)= 0.13017E-01
rms(prec ) = 0.15029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
16.7814 9.1042 2.6258 1.8175 1.8175 2.1845 1.6108 0.9516 0.9516 1.3113
1.1241 1.1241 0.9832 0.9832 0.5969 0.5969 0.6624 0.5628 0.5628 0.4649
0.4649 0.4327 0.3761 0.3761 0.4000 0.3730 0.3338 0.3338 0.1526 0.1658
0.1664 0.1726 0.1893 0.1970 0.3016 0.2240 0.2847 0.2738 0.2677 0.2628
0.2417 0.2489 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.11471103
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402959.57761350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.15482321
PAW double counting = 60950.76421853 -59329.32870677
entropy T*S EENTRO = -0.00021067
eigenvalues EBANDS = -2685.75514531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58684251 eV
energy without entropy = -413.58663184 energy(sigma->0) = -413.58677229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.2599454E-01 (-0.4914354E-04)
number of electron 674.0000014 magnetization 0.0943208
augmentation part 200.0838667 magnetization 0.0802211
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.357178 electrons x Angstroem
Tr[quadrupol] -14397.540938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003732 eV
added-field ion interaction 31.809348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11416E-01 rms(broyden)= 0.11415E-01
rms(prec ) = 0.13575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
16.9783 9.3864 2.7129 1.8169 1.8169 2.1271 2.1271 0.9526 0.9526 1.1329
1.1329 1.1389 1.1389 0.7855 0.7855 0.5779 0.5779 0.6424 0.5218 0.5218
0.5588 0.5588 0.3911 0.3911 0.3849 0.3849 0.1476 0.3490 0.3490 0.1664
0.1668 0.1730 0.1894 0.1967 0.3131 0.2994 0.2246 0.2843 0.2749 0.2609
0.2609 0.2495 0.2423 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.45788669
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402960.76568995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.13564124
PAW double counting = 60949.69708437 -59328.25451532
entropy T*S EENTRO = -0.00022055
eigenvalues EBANDS = -2682.92410452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61283705 eV
energy without entropy = -413.61261651 energy(sigma->0) = -413.61276354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9996
total energy-change (2. order) :-0.1420654E-01 (-0.2042332E-04)
number of electron 674.0000014 magnetization 0.1119316
augmentation part 200.0835573 magnetization 0.0993581
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.348471 electrons x Angstroem
Tr[quadrupol] -14397.630215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003552 eV
added-field ion interaction 31.033978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86418E-02 rms(broyden)= 0.86415E-02
rms(prec ) = 0.97682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
9.8867 9.8867 2.4107 2.3063 2.3063 1.3217 1.3217 1.2300 1.2300 0.9154
0.9154 0.8208 0.8208 0.7263 0.7263 0.6506 0.4797 0.4797 0.5054 0.4571
0.3919 0.3919 0.1419 0.3880 0.3880 0.1662 0.1668 0.1728 0.1899 0.1975
0.3237 0.3237 0.3294 0.2896 0.2813 0.2613 0.2613 0.2492 0.2448 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.68269614
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402962.93550033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.12801215
PAW double counting = 60948.73420551 -59327.29246237
entropy T*S EENTRO = -0.00016324
eigenvalues EBANDS = -2679.98491244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62704359 eV
energy without entropy = -413.62688035 energy(sigma->0) = -413.62698918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9663
total energy-change (2. order) :-0.8166504E-02 (-0.1258895E-04)
number of electron 674.0000014 magnetization 0.0631968
augmentation part 200.0824414 magnetization 0.0425766
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.340966 electrons x Angstroem
Tr[quadrupol] -14397.723062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003401 eV
added-field ion interaction 30.365580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76554E-02 rms(broyden)= 0.76550E-02
rms(prec ) = 0.80197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
11.1290 9.3660 2.4093 2.4309 2.4309 1.3139 1.3139 1.2252 1.2252 0.9388
0.8235 0.8235 0.8251 0.8251 0.7514 0.6802 0.5315 0.5315 0.5691 0.4837
0.3950 0.3950 0.1377 0.3871 0.3871 0.3667 0.1662 0.1669 0.1729 0.1895
0.1988 0.3331 0.3226 0.2872 0.2872 0.2585 0.2585 0.2494 0.2423 0.2444
0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.01444978
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402965.27120474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.12647413
PAW double counting = 60948.19836523 -59326.75924843
entropy T*S EENTRO = -0.00017087
eigenvalues EBANDS = -2676.98495617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63521010 eV
energy without entropy = -413.63503923 energy(sigma->0) = -413.63515314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9021
total energy-change (2. order) :-0.6284418E-02 (-0.9854054E-05)
number of electron 674.0000014 magnetization 0.0441987
augmentation part 200.0822458 magnetization 0.0319495
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.335068 electrons x Angstroem
Tr[quadrupol] -14397.762488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003284 eV
added-field ion interaction 29.840318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51724E-02 rms(broyden)= 0.51719E-02
rms(prec ) = 0.55731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
11.7504 9.2781 2.5002 2.5002 2.4089 1.3127 1.3127 1.2544 1.2020 1.2020
0.8336 0.8336 0.8263 0.8263 0.7103 0.7103 0.5823 0.5823 0.5532 0.4894
0.4894 0.3964 0.3964 0.1386 0.3911 0.3843 0.1729 0.1662 0.1669 0.1897
0.1991 0.3473 0.3280 0.3114 0.2872 0.2805 0.2681 0.2596 0.2443 0.2415
0.2504 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.48930416
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402966.33935139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.12056804
PAW double counting = 60947.62440469 -59326.18922502
entropy T*S EENTRO = -0.00013892
eigenvalues EBANDS = -2675.38813706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64149452 eV
energy without entropy = -413.64135559 energy(sigma->0) = -413.64144821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8369
total energy-change (2. order) :-0.2823251E-02 (-0.5093328E-05)
number of electron 674.0000014 magnetization 0.0317966
augmentation part 200.0819455 magnetization 0.0228073
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.331005 electrons x Angstroem
Tr[quadrupol] -14397.783613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003205 eV
added-field ion interaction 29.478474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37917E-02 rms(broyden)= 0.37911E-02
rms(prec ) = 0.44027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
12.0950 9.1684 2.6107 2.6107 2.4088 1.3059 1.3059 1.6050 1.2006 1.2006
0.8770 0.8770 0.8219 0.7631 0.7631 0.6462 0.6462 0.6651 0.5554 0.5554
0.5356 0.4042 0.4042 0.1344 0.3924 0.3765 0.3765 0.1731 0.1663 0.1669
0.1896 0.1994 0.3191 0.3295 0.3275 0.2842 0.2774 0.2643 0.2595 0.2417
0.2442 0.2499 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.12754004
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402967.04213122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.11754718
PAW double counting = 60947.50686353 -59326.07520942
entropy T*S EENTRO = -0.00013964
eigenvalues EBANDS = -2674.31986923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64431777 eV
energy without entropy = -413.64417813 energy(sigma->0) = -413.64427122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7975
total energy-change (2. order) :-0.1683453E-02 (-0.3802600E-05)
number of electron 674.0000014 magnetization 0.0314429
augmentation part 200.0811880 magnetization 0.0249235
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.325899 electrons x Angstroem
Tr[quadrupol] -14397.825776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003107 eV
added-field ion interaction 29.023732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29427E-02 rms(broyden)= 0.29420E-02
rms(prec ) = 0.36436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
12.2473 9.2628 2.7005 2.7005 2.4606 1.7890 1.3034 1.3034 1.1818 1.1818
1.0445 0.8871 0.8871 0.7912 0.7912 0.6873 0.6873 0.6709 0.5374 0.5374
0.5386 0.5386 0.4026 0.4026 0.1346 0.3950 0.3816 0.3606 0.1730 0.1665
0.1669 0.1896 0.1990 0.3282 0.3233 0.3127 0.2868 0.2802 0.2619 0.2619
0.2469 0.2469 0.2444 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.67289525
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402968.18672900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.11666131
PAW double counting = 60947.44214156 -59326.01395652
entropy T*S EENTRO = -0.00011993
eigenvalues EBANDS = -2672.71797488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64600122 eV
energy without entropy = -413.64588129 energy(sigma->0) = -413.64596124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7311
total energy-change (2. order) :-0.1072142E-02 (-0.2338648E-05)
number of electron 674.0000014 magnetization 0.0223860
augmentation part 200.0806063 magnetization 0.0159535
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.320803 electrons x Angstroem
Tr[quadrupol] -14397.873879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003011 eV
added-field ion interaction 28.569928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25082E-02 rms(broyden)= 0.25075E-02
rms(prec ) = 0.30458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
10.1603 6.2021 3.7492 2.2007 1.9989 1.2643 1.2643 1.3809 1.3809 0.9484
0.9484 0.8028 0.8028 0.7094 0.7094 0.6996 0.6267 0.5789 0.5206 0.5206
0.4225 0.4225 0.1206 0.3903 0.3633 0.1735 0.1661 0.1671 0.1907 0.3418
0.3135 0.3135 0.2979 0.2793 0.2793 0.2626 0.2535 0.2403 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.21918810
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402969.41006189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.11752090
PAW double counting = 60947.38806055 -59325.96202912
entropy T*S EENTRO = -0.00012060
eigenvalues EBANDS = -2671.04071228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64707336 eV
energy without entropy = -413.64695276 energy(sigma->0) = -413.64703316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6769
total energy-change (2. order) :-0.5745527E-03 (-0.1147035E-05)
number of electron 674.0000014 magnetization 0.0237046
augmentation part 200.0802148 magnetization 0.0193036
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.316291 electrons x Angstroem
Tr[quadrupol] -14398.013366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002927 eV
added-field ion interaction 30.055500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24447E-02 rms(broyden)= 0.24441E-02
rms(prec ) = 0.31423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0780
10.4513 6.4734 3.7852 2.2733 2.0103 1.2812 1.2812 1.4423 1.4423 0.9748
0.9748 0.7979 0.7979 0.7211 0.7211 0.7007 0.6065 0.6065 0.5218 0.5218
0.4326 0.4326 0.1214 0.4021 0.3857 0.1735 0.1660 0.1670 0.1904 0.3497
0.3133 0.3133 0.3166 0.2792 0.2792 0.2647 0.2358 0.2563 0.2406 0.2443
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.70484400
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402970.39994630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.11825597
PAW double counting = 60947.31126395 -59325.88625174
entropy T*S EENTRO = -0.00010233
eigenvalues EBANDS = -2671.53679244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64764791 eV
energy without entropy = -413.64754559 energy(sigma->0) = -413.64761381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6551
total energy-change (2. order) :-0.4033188E-03 (-0.8967734E-06)
number of electron 674.0000014 magnetization 0.0101676
augmentation part 200.0799910 magnetization 0.0053031
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.313676 electrons x Angstroem
Tr[quadrupol] -14398.087417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002878 eV
added-field ion interaction 30.742856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16643E-02 rms(broyden)= 0.16638E-02
rms(prec ) = 0.20931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
10.9430 5.6858 4.6021 2.3843 2.0242 1.6682 1.6172 1.2256 1.2256 0.9912
0.9912 0.8027 0.8027 0.7694 0.7694 0.6961 0.6961 0.6495 0.5384 0.5384
0.5343 0.4317 0.4317 0.1190 0.3904 0.3670 0.1663 0.1676 0.1742 0.1824
0.1912 0.3350 0.3132 0.3132 0.2848 0.2787 0.2787 0.2648 0.2561 0.2406
0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.39224797
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402971.05689103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.11906101
PAW double counting = 60947.24270405 -59325.81808467
entropy T*S EENTRO = -0.00010109
eigenvalues EBANDS = -2671.56806846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64805123 eV
energy without entropy = -413.64795014 energy(sigma->0) = -413.64801754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6732
total energy-change (2. order) :-0.4077848E-03 (-0.7663298E-06)
number of electron 674.0000014 magnetization 0.0009588
augmentation part 200.0799926 magnetization -0.0010449
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.310241 electrons x Angstroem
Tr[quadrupol] -14397.653835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002816 eV
added-field ion interaction 21.149794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93501E-03 rms(broyden)= 0.93412E-03
rms(prec ) = 0.12051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0985
11.2466 5.1848 5.1848 2.4991 1.9914 1.9914 1.5007 1.2410 1.2410 0.9829
0.9588 0.9588 0.8215 0.8215 0.7495 0.7495 0.6799 0.6799 0.5517 0.5517
0.5075 0.5075 0.4243 0.4243 0.1185 0.3906 0.3625 0.1659 0.1674 0.1741
0.1789 0.1904 0.3286 0.3133 0.3133 0.2792 0.2792 0.2749 0.2642 0.2551
0.2405 0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.79924928
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402971.79185467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.11954748
PAW double counting = 60947.05079856 -59325.62650335
entropy T*S EENTRO = -0.00009331
eigenvalues EBANDS = -2661.24068400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64845902 eV
energy without entropy = -413.64836571 energy(sigma->0) = -413.64842792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5206
total energy-change (2. order) :-0.1750492E-03 (-0.2955889E-06)
number of electron 674.0000014 magnetization 0.0021280
augmentation part 200.0800263 magnetization 0.0022426
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.308109 electrons x Angstroem
Tr[quadrupol] -14397.397873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002777 eV
added-field ion interaction 15.488810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67570E-03 rms(broyden)= 0.67465E-03
rms(prec ) = 0.92181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1098
11.2440 6.2095 4.5412 2.6329 2.1300 2.1300 1.3134 1.3134 1.4808 1.1533
0.9822 0.9822 0.7892 0.7892 0.7346 0.7346 0.6921 0.6921 0.6296 0.5573
0.5573 0.5628 0.4175 0.4175 0.1185 0.3917 0.3786 0.1660 0.1675 0.1742
0.1776 0.1905 0.3585 0.3172 0.3138 0.3138 0.2789 0.2789 0.2404 0.2451
0.2451 0.2540 0.2694 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.13830375
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402972.18232965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.11974530
PAW double counting = 60946.90597481 -59325.48133056
entropy T*S EENTRO = -0.00009148
eigenvalues EBANDS = -2655.18998721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64863407 eV
energy without entropy = -413.64854258 energy(sigma->0) = -413.64860357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4026
total energy-change (2. order) :-0.7793220E-04 (-0.1346135E-06)
number of electron 674.0000014 magnetization -0.0020684
augmentation part 200.0800261 magnetization -0.0022425
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.307221 electrons x Angstroem
Tr[quadrupol] -14397.272184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002761 eV
added-field ion interaction 12.694299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41704E-03 rms(broyden)= 0.41543E-03
rms(prec ) = 0.49929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0443
9.9365 4.9475 2.8086 2.4837 1.8653 1.8653 1.6535 1.6535 1.1088 1.0196
1.0196 0.8241 0.7665 0.6645 0.6645 0.6677 0.6677 0.5133 0.5133 0.5488
0.4503 0.4503 0.1232 0.3957 0.1660 0.1670 0.1793 0.1913 0.3588 0.3588
0.3275 0.3083 0.3037 0.2777 0.2694 0.2656 0.2541 0.2398 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.34380830
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402972.38678879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.12007489
PAW double counting = 60946.85955921 -59325.43425359
entropy T*S EENTRO = -0.00009035
eigenvalues EBANDS = -2652.19210265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64871200 eV
energy without entropy = -413.64862165 energy(sigma->0) = -413.64868188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4070
total energy-change (2. order) :-0.3959915E-04 (-0.8563610E-07)
number of electron 674.0000014 magnetization -0.0027153
augmentation part 200.0801245 magnetization -0.0019881
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.306629 electrons x Angstroem
Tr[quadrupol] -14397.188862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002751 eV
added-field ion interaction 10.840097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38964E-03 rms(broyden)= 0.38792E-03
rms(prec ) = 0.43848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
10.0842 4.9096 3.0491 2.4485 1.9261 1.9261 1.6678 1.6678 1.1718 1.0196
1.0196 0.9165 0.7838 0.6926 0.6926 0.6568 0.6568 0.5118 0.5118 0.6063
0.4687 0.4687 0.1233 0.3864 0.1659 0.1671 0.1793 0.1918 0.3609 0.3584
0.3230 0.3230 0.3081 0.3040 0.2779 0.2708 0.2645 0.2398 0.2536 0.2457
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.48961687
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402972.48674335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.12011316
PAW double counting = 60946.82399239 -59325.39854167
entropy T*S EENTRO = -0.00009113
eigenvalues EBANDS = -2650.23817885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64875160 eV
energy without entropy = -413.64866047 energy(sigma->0) = -413.64872122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2829
total energy-change (2. order) :-0.2619909E-04 (-0.2949689E-07)
number of electron 674.0000014 magnetization -0.0018419
augmentation part 200.0801951 magnetization -0.0010822
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.306702 electrons x Angstroem
Tr[quadrupol] -14397.141277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002752 eV
added-field ion interaction 9.927603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34473E-03 rms(broyden)= 0.34278E-03
rms(prec ) = 0.41327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
10.1627 4.9067 3.0551 2.4501 1.7805 1.7805 1.8058 1.8058 1.2907 1.0332
1.0332 1.1097 0.7919 0.6887 0.6887 0.6796 0.6796 0.4992 0.4992 0.6343
0.5144 0.5144 0.1205 0.4020 0.4020 0.3643 0.3643 0.1658 0.1670 0.1820
0.1901 0.3327 0.3077 0.3008 0.2794 0.2768 0.2269 0.2393 0.2575 0.2462
0.2462 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.57712186
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402972.42254180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.11992615
PAW double counting = 60946.82493689 -59325.39910868
entropy T*S EENTRO = -0.00009177
eigenvalues EBANDS = -2649.39010143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64877780 eV
energy without entropy = -413.64868603 energy(sigma->0) = -413.64874721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2822
total energy-change (2. order) :-0.1483442E-04 (-0.2851345E-07)
number of electron 674.0000014 magnetization -0.0006534
augmentation part 200.0802161 magnetization -0.0000962
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.306366 electrons x Angstroem
Tr[quadrupol] -14397.146177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002746 eV
added-field ion interaction 9.916724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29280E-03 rms(broyden)= 0.29053E-03
rms(prec ) = 0.37432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0497
10.1708 4.9493 3.0751 2.4500 2.1887 2.1887 1.8875 1.4877 1.4877 1.1322
1.0214 1.0214 0.8156 0.7992 0.6735 0.6735 0.6629 0.6629 0.5079 0.5079
0.5621 0.4833 0.4833 0.1210 0.3895 0.3895 0.1657 0.1670 0.1817 0.1879
0.1879 0.3675 0.3372 0.3372 0.3015 0.3015 0.2800 0.2769 0.2394 0.2560
0.2461 0.2461 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.56624914
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402972.47542093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.11997020
PAW double counting = 60946.82413084 -59325.39807142
entropy T*S EENTRO = -0.00009304
eigenvalues EBANDS = -2649.32663840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64879263 eV
energy without entropy = -413.64869959 energy(sigma->0) = -413.64876162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.1509042E-04 (-0.5136962E-07)
number of electron 674.0000014 magnetization 0.0017179
augmentation part 200.0802413 magnetization 0.0019950
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.305921 electrons x Angstroem
Tr[quadrupol] -14397.153101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002738 eV
added-field ion interaction 9.902316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21338E-03 rms(broyden)= 0.21025E-03
rms(prec ) = 0.26632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0524
10.1739 4.6823 3.1637 2.5792 2.3563 2.3563 1.7475 1.6703 1.6703 1.1723
1.0245 1.0245 0.8774 0.7731 0.6818 0.6818 0.6613 0.6613 0.5112 0.5112
0.6240 0.5496 0.4696 0.4696 0.1270 0.4277 0.1657 0.1668 0.1737 0.1838
0.1897 0.3647 0.3647 0.3336 0.3045 0.3045 0.2998 0.2786 0.2786 0.2389
0.2538 0.2461 0.2461 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.55184883
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402972.55134440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.12004690
PAW double counting = 60946.82649274 -59325.40011194
entropy T*S EENTRO = -0.00009302
eigenvalues EBANDS = -2649.23672782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64880772 eV
energy without entropy = -413.64871471 energy(sigma->0) = -413.64877672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2942
total energy-change (2. order) :-0.5105336E-05 (-0.3653479E-07)
number of electron 674.0000014 magnetization 0.0017179
augmentation part 200.0802413 magnetization 0.0019950
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.305612 electrons x Angstroem
Tr[quadrupol] -14397.157430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002732 eV
added-field ion interaction 9.892329 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.54186741
Ewald energy TEWEN = 353168.09044767
-Hartree energ DENC = -402972.59391744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.12010414
PAW double counting = 60946.85004546 -59325.42349348
entropy T*S EENTRO = -0.00009285
eigenvalues EBANDS = -2649.18440704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64881283 eV
energy without entropy = -413.64871997 energy(sigma->0) = -413.64878188
--------------------------------------------------------------------------------------------------------
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 -74.0741 2 -74.0703 3 -74.0761 4 -74.0674 5 -74.0695
6 -74.0586 7 -74.0709 8 -74.0672 9 -74.0668 10 -74.0693
11 -74.0751 12 -74.0716 13 -74.0659 14 -74.0702 15 -74.0699
16 -74.0632 17 -74.5941 18 -74.5834 19 -74.5891 20 -74.5750
21 -74.5847 22 -74.5784 23 -74.5763 24 -74.5833 25 -74.5864
26 -74.5844 27 -74.5757 28 -74.5771 29 -74.5991 30 -74.5982
31 -74.5743 32 -74.5958 33 -74.5755 34 -74.5512 35 -74.6119
36 -74.5808 37 -74.5659 38 -74.5759 39 -74.5766 40 -74.5802
41 -74.5677 42 -74.5683 43 -74.5635 44 -74.5693 45 -74.5606
46 -74.5795 47 -74.5900 48 -74.5660 49 -74.0802 50 -74.0409
51 -74.1446 52 -74.0489 53 -74.0373 54 -74.0581 55 -74.0433
56 -74.0739 57 -74.0453 58 -74.0442 59 -74.0585 60 -74.0655
61 -74.0727 62 -74.0617 63 -74.0731 64 -74.0725 65 -39.3557
66 -39.8659 67 -39.8132 68 -40.3652 69 -77.8874 70 -76.6793
71 -75.2515 72 -75.7719 73 -94.3674
E-fermi : -0.4033 XC(G=0): -5.1554 alpha+bet : -5.3691
Fermi energy: -0.4032679607
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1810 1.00000
2 -21.1610 1.00000
3 -20.2233 1.00000
4 -18.9946 1.00000
5 -11.1045 1.00000
6 -10.0207 1.00000
7 -8.9385 1.00000
8 -8.6901 1.00000
9 -8.6455 1.00000
10 -8.1865 1.00000
11 -8.1836 1.00000
12 -8.1806 1.00000
13 -8.1784 1.00000
14 -8.1780 1.00000
15 -8.1768 1.00000
16 -7.6397 1.00000
17 -7.5109 1.00000
18 -7.4616 1.00000
19 -7.2525 1.00000
20 -7.2492 1.00000
21 -7.2477 1.00000
22 -7.1141 1.00000
23 -7.1074 1.00000
24 -7.1055 1.00000
25 -7.1001 1.00000
26 -7.0897 1.00000
27 -7.0857 1.00000
28 -7.0833 1.00000
29 -7.0815 1.00000
30 -7.0632 1.00000
31 -6.6576 1.00000
32 -6.6453 1.00000
33 -6.6442 1.00000
34 -6.4593 1.00000
35 -6.3420 1.00000
36 -6.3412 1.00000
37 -6.3405 1.00000
38 -6.3388 1.00000
39 -6.3371 1.00000
40 -6.3355 1.00000
41 -6.3344 1.00000
42 -6.3336 1.00000
43 -6.3319 1.00000
44 -6.3302 1.00000
45 -6.3287 1.00000
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47 -6.3259 1.00000
48 -6.3243 1.00000
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50 -6.2361 1.00000
51 -6.2291 1.00000
52 -6.2162 1.00000
53 -6.1851 1.00000
54 -6.1772 1.00000
55 -6.1747 1.00000
56 -6.1733 1.00000
57 -6.1708 1.00000
58 -6.1442 1.00000
59 -6.0187 1.00000
60 -5.9791 1.00000
61 -5.9744 1.00000
62 -5.9730 1.00000
63 -5.9669 1.00000
64 -5.9667 1.00000
65 -5.9080 1.00000
66 -5.8552 1.00000
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68 -5.8533 1.00000
69 -5.8509 1.00000
70 -5.8488 1.00000
71 -5.8391 1.00000
72 -5.5160 1.00000
73 -5.5068 1.00000
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75 -5.5016 1.00000
76 -5.4985 1.00000
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78 -5.4383 1.00000
79 -5.4071 1.00000
80 -5.4020 1.00000
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84 -5.3433 1.00000
85 -5.3431 1.00000
86 -5.3388 1.00000
87 -5.3057 1.00000
88 -5.3045 1.00000
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90 -5.2990 1.00000
91 -5.2965 1.00000
92 -5.2950 1.00000
93 -5.2503 1.00000
94 -4.9991 1.00000
95 -4.9015 1.00000
96 -4.8946 1.00000
97 -4.8869 1.00000
98 -4.8845 1.00000
99 -4.8802 1.00000
100 -4.8726 1.00000
101 -4.8398 1.00000
102 -4.8371 1.00000
103 -4.8359 1.00000
104 -4.8331 1.00000
105 -4.8321 1.00000
106 -4.8305 1.00000
107 -4.8274 1.00000
108 -4.8268 1.00000
109 -4.8245 1.00000
110 -4.8231 1.00000
111 -4.8181 1.00000
112 -4.8032 1.00000
113 -4.6997 1.00000
114 -4.6967 1.00000
115 -4.6939 1.00000
116 -4.6920 1.00000
117 -4.6897 1.00000
118 -4.6808 1.00000
119 -4.4575 1.00000
120 -4.4124 1.00000
121 -4.4077 1.00000
122 -4.4047 1.00000
123 -4.3995 1.00000
124 -4.3956 1.00000
125 -4.3919 1.00000
126 -4.3904 1.00000
127 -4.3903 1.00000
128 -4.3137 1.00000
129 -4.3116 1.00000
130 -4.3018 1.00000
131 -4.2640 1.00000
132 -4.2524 1.00000
133 -4.2438 1.00000
134 -4.2425 1.00000
135 -4.2397 1.00000
136 -4.2387 1.00000
137 -4.2338 1.00000
138 -4.1336 1.00000
139 -4.0946 1.00000
140 -4.0930 1.00000
141 -4.0888 1.00000
142 -4.0877 1.00000
143 -4.0856 1.00000
144 -4.0840 1.00000
145 -4.0804 1.00000
146 -4.0784 1.00000
147 -3.9700 1.00000
148 -3.9687 1.00000
149 -3.9540 1.00000
150 -3.8640 1.00000
151 -3.8614 1.00000
152 -3.8593 1.00000
153 -3.8566 1.00000
154 -3.8492 1.00000
155 -3.8441 1.00000
156 -3.7830 1.00000
157 -3.7774 1.00000
158 -3.7741 1.00000
159 -3.6188 1.00000
160 -3.6094 1.00000
161 -3.6083 1.00000
162 -3.6059 1.00000
163 -3.6032 1.00000
164 -3.5974 1.00000
165 -3.5380 1.00000
166 -3.5089 1.00000
167 -3.5076 1.00000
168 -3.5017 1.00000
169 -3.5001 1.00000
170 -3.4908 1.00000
171 -3.4863 1.00000
172 -3.4726 1.00000
173 -3.4407 1.00000
174 -3.4321 1.00000
175 -3.4265 1.00000
176 -3.4228 1.00000
177 -3.4207 1.00000
178 -3.4191 1.00000
179 -3.4151 1.00000
180 -3.4140 1.00000
181 -3.4137 1.00000
182 -3.4106 1.00000
183 -3.4098 1.00000
184 -3.4084 1.00000
185 -3.4065 1.00000
186 -3.4040 1.00000
187 -3.4002 1.00000
188 -3.3984 1.00000
189 -3.3957 1.00000
190 -3.3934 1.00000
191 -3.3923 1.00000
192 -3.3764 1.00000
193 -3.3048 1.00000
194 -3.2873 1.00000
195 -3.2714 1.00000
196 -3.2679 1.00000
197 -3.2662 1.00000
198 -3.2594 1.00000
199 -3.2363 1.00000
200 -3.2133 1.00000
201 -3.2081 1.00000
202 -3.2043 1.00000
203 -3.1931 1.00000
204 -3.1896 1.00000
205 -3.1420 1.00000
206 -3.1301 1.00000
207 -3.1222 1.00000
208 -3.1164 1.00000
209 -3.1081 1.00000
210 -3.0913 1.00000
211 -3.0838 1.00000
212 -3.0787 1.00000
213 -3.0694 1.00000
214 -2.8948 1.00000
215 -2.7782 1.00000
216 -2.7122 1.00000
217 -2.7084 1.00000
218 -2.7075 1.00000
219 -2.7053 1.00000
220 -2.7025 1.00000
221 -2.6996 1.00000
222 -2.6587 1.00000
223 -2.6364 1.00000
224 -2.6332 1.00000
225 -2.6314 1.00000
226 -2.6298 1.00000
227 -2.6284 1.00000
228 -2.6182 1.00000
229 -2.5845 1.00000
230 -2.5829 1.00000
231 -2.5810 1.00000
232 -2.5191 1.00000
233 -2.5068 1.00000
234 -2.4861 1.00000
235 -2.4374 1.00000
236 -2.4352 1.00000
237 -2.4324 1.00000
238 -2.4303 1.00000
239 -2.4272 1.00000
240 -2.4216 1.00000
241 -2.3470 1.00000
242 -2.3367 1.00000
243 -2.3346 1.00000
244 -2.3297 1.00000
245 -2.3122 1.00000
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spin component 2
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-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.78171
E6 (eV) : -19.9813
E8 (eV) : -17.8005
% 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 388861.21336387913.07909************ -449.48814 28.11448 168.31812
Hartree398954.28060398205.70389************ -274.82761 13.14695 161.17845
E(xc) -2988.91725 -2989.74758 -3008.21633 -0.73695 0.03599 -0.07875
Local ************************805615.45837 702.82797 -30.63260 -328.41811
n-local 310.02232 312.11755 247.50444 -0.43717 1.07409 -0.64981
augment 3334.85064 3335.96923 3450.07399 1.17194 -1.38346 0.06232
Kinetic 9845.05068 9849.06191 10166.92647 25.57394 -11.04201 1.85822
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66835 -39.40634 -26.70935 -0.10423 0.06882 -0.06540
-------------------------------------------------------------------------------------
Total -74.20423 -71.93156 4.70878 3.97975 -0.61774 2.20503
in kB -38.44202 -37.26465 2.43941 2.06174 -0.32002 1.14233
external pressure = -24.42 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
-----------------------------------------------------------------------------------------------
-.406E+00 -.722E-01 0.287E+04 0.404E+00 0.786E-01 -.287E+04 -.521E-02 0.110E-02 -.107E+01 0.429E-03 0.111E-03 -.189E-02
-.226E+00 -.340E+00 0.287E+04 0.211E+00 0.347E+00 -.287E+04 0.140E-01 -.108E-01 -.107E+01 -.429E-04 0.545E-04 -.161E-02
-.268E+00 -.543E+00 0.287E+04 0.266E+00 0.536E+00 -.287E+04 0.426E-02 0.131E-01 -.108E+01 0.580E-03 0.846E-03 -.188E-02
0.186E+00 -.465E+00 0.287E+04 -.174E+00 0.490E+00 -.287E+04 -.130E-01 -.221E-01 -.110E+01 0.139E-02 0.381E-04 -.168E-02
-.372E+00 0.138E+00 0.287E+04 0.360E+00 -.169E+00 -.287E+04 0.136E-01 0.259E-01 -.108E+01 0.103E-02 0.402E-03 -.166E-02
-.746E+00 0.178E-01 0.287E+04 0.720E+00 -.250E-01 -.287E+04 0.274E-01 0.874E-02 -.114E+01 0.198E-02 0.766E-03 -.241E-02
-.605E+00 0.224E+00 0.287E+04 0.613E+00 -.236E+00 -.287E+04 -.956E-02 0.135E-01 -.112E+01 0.124E-02 0.135E-02 -.264E-02
0.922E-01 -.191E+00 0.287E+04 -.112E+00 0.204E+00 -.287E+04 0.166E-01 -.770E-03 -.108E+01 0.549E-03 0.569E-03 -.142E-02
0.679E-01 0.835E-01 0.287E+04 -.597E-01 -.458E-01 -.287E+04 -.880E-02 -.316E-01 -.110E+01 0.107E-03 -.125E-02 -.258E-02
0.356E+00 0.153E+00 0.287E+04 -.354E+00 -.129E+00 -.287E+04 -.654E-02 -.178E-01 -.109E+01 -.702E-03 -.131E-02 -.185E-02
-.421E-01 0.209E-01 0.287E+04 0.363E-01 -.141E-01 -.287E+04 0.301E-02 -.461E-02 -.111E+01 -.146E-02 -.128E-02 -.241E-02
0.297E+00 -.342E+00 0.287E+04 -.306E+00 0.360E+00 -.287E+04 0.125E-01 -.134E-01 -.110E+01 -.306E-03 -.712E-03 -.168E-02
0.103E+00 0.403E+00 0.287E+04 -.719E-01 -.417E+00 -.287E+04 -.294E-01 0.120E-01 -.112E+01 -.691E-03 0.948E-04 -.313E-02
0.300E+00 0.289E+00 0.287E+04 -.289E+00 -.296E+00 -.287E+04 -.788E-02 0.773E-02 -.108E+01 -.124E-02 0.637E-03 -.231E-02
0.521E+00 0.452E+00 0.287E+04 -.493E+00 -.454E+00 -.287E+04 -.285E-01 0.591E-03 -.108E+01 -.184E-02 -.661E-04 -.211E-02
0.697E+00 0.336E+00 0.287E+04 -.710E+00 -.335E+00 -.287E+04 0.117E-01 -.145E-02 -.106E+01 -.103E-02 -.245E-03 -.149E-02
0.750E+00 -.127E+01 0.106E+04 -.751E+00 0.126E+01 -.106E+04 -.191E-02 -.521E-03 -.352E+00 -.685E-03 -.140E-02 -.965E-02
-.187E+01 0.296E+00 0.106E+04 0.190E+01 -.288E+00 -.106E+04 -.172E-01 -.196E-01 -.345E+00 0.145E-02 0.101E-02 -.946E-02
-.206E+01 -.220E+01 0.106E+04 0.205E+01 0.221E+01 -.106E+04 0.135E-01 -.171E-01 -.347E+00 -.209E-03 0.609E-03 -.891E-02
0.359E+01 0.115E+01 0.106E+04 -.358E+01 -.115E+01 -.106E+04 -.225E-03 -.195E-01 -.297E+00 0.232E-04 -.425E-03 -.973E-02
0.305E-01 0.128E+01 0.106E+04 -.599E-01 -.127E+01 -.106E+04 0.249E-01 -.217E-01 -.340E+00 -.203E-02 -.664E-03 -.983E-02
0.309E+01 0.359E+01 0.106E+04 -.307E+01 -.357E+01 -.106E+04 -.822E-02 -.880E-02 -.300E+00 -.142E-02 0.120E-03 -.101E-01
0.189E+00 -.135E+01 0.106E+04 -.179E+00 0.139E+01 -.106E+04 -.408E-02 -.340E-01 -.344E+00 0.380E-03 0.518E-04 -.873E-02
-.173E+00 0.134E+01 0.106E+04 0.274E+00 -.128E+01 -.106E+04 -.568E-01 -.423E-01 -.401E+00 0.185E-02 0.339E-03 -.951E-02
-.280E+01 -.345E+00 0.107E+04 0.278E+01 0.392E+00 -.107E+04 0.124E-01 -.499E-01 -.346E+00 -.332E-03 0.213E-02 -.872E-02
-.894E+00 -.406E+01 0.107E+04 0.904E+00 0.404E+01 -.107E+04 -.687E-02 0.876E-03 -.345E+00 0.497E-03 0.947E-04 -.777E-02
0.117E+01 0.329E+00 0.107E+04 -.119E+01 -.335E+00 -.107E+04 0.120E-01 -.377E-02 -.309E+00 -.115E-02 0.711E-03 -.903E-02
0.219E+01 -.317E+01 0.106E+04 -.219E+01 0.314E+01 -.106E+04 0.511E-03 0.106E-01 -.332E+00 0.395E-03 -.183E-02 -.862E-02
-.296E+01 0.273E+01 0.106E+04 0.295E+01 -.271E+01 -.106E+04 0.132E-01 -.226E-01 -.381E+00 0.162E-02 0.753E-03 -.917E-02
0.557E-01 0.847E+00 0.106E+04 -.675E-01 -.838E+00 -.106E+04 0.112E-01 -.110E-01 -.365E+00 -.555E-03 -.141E-02 -.921E-02
-.164E-01 0.430E+01 0.107E+04 -.469E-01 -.428E+01 -.107E+04 0.437E-01 -.199E-01 -.362E+00 -.206E-02 0.596E-03 -.987E-02
-.323E+00 -.211E+01 0.106E+04 0.346E+00 0.208E+01 -.106E+04 -.166E-01 0.202E-01 -.369E+00 0.221E-02 -.673E-03 -.817E-02
0.750E+01 0.178E+02 -.754E+03 -.754E+01 -.177E+02 0.754E+03 0.625E-01 -.819E-01 0.264E+00 -.103E-02 0.140E-02 -.115E-01
0.155E+02 -.638E+01 -.756E+03 -.154E+02 0.638E+01 0.756E+03 -.463E-01 0.288E-01 0.278E+00 0.542E-03 0.697E-03 -.111E-01
0.136E+02 0.110E+02 -.780E+03 -.134E+02 -.108E+02 0.780E+03 -.166E+00 -.111E+00 0.243E+00 -.423E-03 0.688E-05 -.121E-01
0.468E+01 -.305E+01 -.770E+03 -.469E+01 0.302E+01 0.769E+03 -.791E-02 0.202E-01 0.462E+00 -.113E-04 0.115E-03 -.111E-01
0.929E+00 0.141E+02 -.772E+03 -.876E+00 -.140E+02 0.772E+03 -.496E-01 -.215E-01 0.510E+00 -.883E-03 -.849E-03 -.106E-01
-.209E+01 -.431E+01 -.780E+03 0.209E+01 0.431E+01 0.780E+03 0.661E-02 0.422E-02 0.489E+00 -.148E-02 -.112E-02 -.108E-01
0.399E+01 0.789E+01 -.776E+03 -.399E+01 -.791E+01 0.776E+03 0.338E-02 0.202E-01 0.477E+00 -.177E-02 -.112E-02 -.116E-01
0.711E+01 -.729E+01 -.772E+03 -.708E+01 0.731E+01 0.772E+03 -.283E-01 -.660E-02 0.501E+00 0.549E-03 -.173E-02 -.104E-01
-.146E+02 -.803E+01 -.762E+03 0.145E+02 0.801E+01 0.761E+03 0.501E-01 0.115E-01 0.459E+00 -.378E-03 0.165E-02 -.996E-02
-.115E+02 0.140E+02 -.746E+03 0.115E+02 -.140E+02 0.746E+03 -.111E-01 -.618E-03 0.566E+00 0.242E-03 0.176E-02 -.980E-02
-.567E+01 -.107E+02 -.741E+03 0.567E+01 0.107E+02 0.741E+03 0.295E-01 0.641E-02 0.272E+00 -.143E-03 0.229E-02 -.101E-01
-.858E+01 0.590E+01 -.771E+03 0.856E+01 -.593E+01 0.770E+03 0.223E-01 0.315E-01 0.531E+00 0.122E-02 0.556E-03 -.107E-01
-.708E+01 -.142E+02 -.770E+03 0.708E+01 0.142E+02 0.770E+03 0.131E-03 0.443E-01 0.483E+00 -.737E-03 -.434E-03 -.104E-01
-.140E+01 -.170E+01 -.778E+03 0.137E+01 0.171E+01 0.777E+03 0.450E-01 -.329E-02 0.513E+00 0.928E-03 -.119E-02 -.109E-01
0.199E+01 -.191E+02 -.765E+03 -.202E+01 0.191E+02 0.765E+03 0.308E-01 0.524E-01 0.454E+00 0.167E-02 -.107E-02 -.100E-01
-.372E+01 0.469E+01 -.778E+03 0.370E+01 -.466E+01 0.778E+03 0.141E-01 -.248E-01 0.447E+00 0.173E-02 -.961E-03 -.976E-02
-.534E+01 0.527E+02 -.241E+04 0.560E+01 -.531E+02 0.241E+04 -.331E+00 0.424E+00 0.153E+01 0.479E-03 0.200E-02 -.489E-02
0.230E+02 0.707E+02 -.259E+04 -.229E+02 -.710E+02 0.258E+04 -.574E-01 0.235E+00 0.104E+01 -.630E-03 -.461E-03 -.434E-02
0.797E+02 0.646E+02 -.249E+04 -.803E+02 -.655E+02 0.248E+04 0.580E+00 0.106E+01 0.278E+01 -.132E-03 0.110E-02 -.489E-02
-.207E+02 0.702E+02 -.259E+04 0.207E+02 -.702E+02 0.259E+04 -.992E-02 0.109E-01 0.647E+00 0.645E-03 0.126E-03 -.391E-02
0.186E+02 -.929E+02 -.248E+04 -.182E+02 0.939E+02 0.248E+04 -.347E+00 -.903E+00 0.147E+01 0.974E-03 0.853E-03 -.575E-02
0.102E+02 -.275E+02 -.262E+04 -.102E+02 0.275E+02 0.262E+04 0.588E-01 -.443E-01 0.949E+00 0.116E-02 -.113E-02 -.484E-02
0.546E+02 -.391E+02 -.257E+04 -.549E+02 0.394E+02 0.257E+04 0.294E+00 -.248E+00 0.107E+01 0.151E-03 0.102E-03 -.502E-02
0.713E+01 0.637E+01 -.263E+04 -.715E+01 -.637E+01 0.263E+04 0.276E-01 0.281E-01 0.994E+00 -.352E-03 -.134E-02 -.433E-02
0.180E+02 0.252E+02 -.262E+04 -.181E+02 -.254E+02 0.262E+04 0.103E+00 0.226E+00 0.110E+01 -.632E-03 -.110E-02 -.514E-02
0.110E+02 0.147E+02 -.261E+04 -.112E+02 -.147E+02 0.261E+04 0.224E+00 0.141E-01 0.114E+01 -.462E-03 0.650E-03 -.498E-02
-.215E+02 0.193E+02 -.262E+04 0.215E+02 -.193E+02 0.262E+04 -.149E-01 0.134E-01 0.102E+01 0.605E-03 -.488E-03 -.483E-02
-.775E+02 0.197E+02 -.254E+04 0.776E+02 -.197E+02 0.254E+04 -.905E-01 0.271E-01 0.819E+00 0.925E-04 0.144E-02 -.464E-02
-.109E+02 -.175E+02 -.263E+04 0.109E+02 0.174E+02 0.263E+04 -.510E-02 0.572E-01 0.100E+01 -.126E-02 -.143E-02 -.525E-02
-.531E+02 -.819E+02 -.252E+04 0.532E+02 0.818E+02 0.253E+04 -.620E-01 0.125E+00 -.421E-01 -.269E-03 0.831E-03 -.573E-02
-.650E+01 -.510E+02 -.261E+04 0.657E+01 0.510E+02 0.261E+04 -.711E-01 -.672E-02 0.987E+00 0.448E-03 -.129E-02 -.573E-02
-.269E+02 -.284E+02 -.261E+04 0.268E+02 0.284E+02 0.261E+04 0.325E-01 0.429E-02 0.102E+01 -.854E-03 0.270E-04 -.498E-02
-.281E+02 0.647E+02 -.276E+03 0.277E+02 -.630E+02 0.275E+03 -.119E+01 0.234E+01 0.403E+00 0.167E-04 -.408E-04 -.150E-03
-.442E+02 -.631E+02 -.266E+03 0.458E+02 0.652E+02 0.265E+03 -.235E+01 -.364E+01 0.251E+01 0.453E-04 0.166E-03 -.226E-03
-.344E+02 0.259E+02 -.313E+03 0.412E+02 -.280E+02 0.315E+03 -.712E+01 0.206E+01 -.217E+01 -.281E-04 0.409E-04 -.452E-04
0.251E+02 -.923E+02 -.324E+03 -.258E+02 0.101E+03 0.326E+03 0.333E+00 -.808E+01 -.203E+01 -.388E-04 0.120E-03 -.214E-04
-.246E+02 -.544E+01 -.163E+04 0.492E+01 0.153E+01 0.164E+04 0.217E+02 0.952E+00 -.890E+01 -.179E-03 0.426E-03 -.970E-03
0.175E+03 0.266E+02 -.184E+04 -.206E+03 -.534E+02 0.183E+04 0.312E+02 0.263E+02 0.116E+02 -.199E-03 0.453E-03 0.157E-03
-.288E+03 0.834E+02 -.159E+04 0.318E+03 -.918E+02 0.159E+04 -.330E+02 0.102E+02 0.492E+01 0.714E-03 -.878E-04 0.126E-02
0.179E+03 -.194E+03 -.163E+04 -.208E+03 0.219E+03 0.163E+04 0.318E+02 -.252E+02 -.325E+01 -.539E-03 0.700E-03 0.157E-02
-.916E+01 0.129E+03 -.168E+04 0.261E+01 -.143E+03 0.169E+04 0.777E+01 0.127E+02 -.101E+02 -.132E-03 0.135E-03 0.154E-02
-----------------------------------------------------------------------------------------------
-.495E+02 -.184E+02 0.599E+01 0.284E-12 0.114E-12 0.637E-11 0.495E+02 0.184E+02 -.556E+01 -.369E-03 0.182E-02 -.426E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02506 6.37459 0.02662 -0.006683 0.007613 -0.091889
9.63919 8.77433 0.02557 -0.000788 -0.003775 -0.106850
8.25381 6.37433 0.02719 0.002768 0.006750 -0.082386
6.86798 8.77512 0.02513 -0.000016 0.003286 -0.100283
12.41080 3.97333 0.02687 0.002912 -0.004371 -0.080363
11.02509 1.57342 0.02568 0.003036 0.002265 -0.087362
9.63953 3.97374 0.02551 -0.000305 0.002988 -0.100221
2.70960 1.57339 0.02646 -0.002345 0.013402 -0.087791
15.18281 8.77521 0.02678 -0.000450 0.004886 -0.084474
13.79667 6.37463 0.02664 -0.005829 0.004916 -0.086431
12.41087 8.77457 0.02611 -0.004289 0.000922 -0.095588
5.48180 6.37440 0.02703 0.003310 0.003559 -0.079044
8.25391 1.57296 0.02599 0.000523 -0.001357 -0.091708
6.86810 3.97369 0.02712 0.001400 0.001160 -0.077600
5.48203 1.57319 0.02695 -0.002597 -0.000736 -0.080747
4.09591 3.97369 0.02622 -0.002462 -0.000457 -0.089084
12.41092 7.17306 2.30932 -0.003286 -0.012596 0.032956
11.02575 4.77352 2.30865 0.010706 -0.010614 0.022460
9.63952 7.17391 2.31104 -0.000183 -0.004018 0.053466
13.79971 4.77327 2.31282 0.013784 -0.015220 0.055918
11.02439 9.57387 2.30916 -0.006535 -0.006978 0.029471
4.09649 2.37528 2.31213 0.008165 0.010907 0.066531
8.25441 9.57447 2.30782 0.006014 0.013924 0.002270
12.41488 2.37530 2.31284 0.046475 0.015000 0.077024
8.25247 4.77436 2.30994 -0.009457 -0.000540 0.042408
6.86737 7.17331 2.31048 0.003680 -0.011292 0.045740
5.48018 4.77340 2.31349 -0.005268 -0.008926 0.042641
15.18317 7.17085 2.31081 0.000751 -0.022778 0.030422
9.63978 2.37291 2.30899 0.006667 -0.004602 0.037806
13.79709 9.57426 2.30967 -0.001162 -0.002632 0.042156
6.86498 2.37441 2.31093 -0.021654 0.005210 0.040080
16.56905 9.57271 2.30974 0.008369 -0.014299 0.040133
5.47879 3.16997 4.57147 0.018845 -0.000054 0.053329
4.09823 5.56686 4.57141 -0.010914 0.021630 -0.027518
2.72033 3.17161 4.57874 0.030322 0.001211 0.124801
12.40965 5.56614 4.55912 -0.015106 -0.007714 0.056158
6.87139 0.76893 4.55892 0.003328 0.006991 0.093251
11.02600 7.96756 4.56009 0.000401 0.005533 0.059504
4.09572 0.76510 4.55912 0.005128 -0.003791 0.067264
13.79835 7.96964 4.55640 0.001358 0.020525 0.053290
9.63884 5.56427 4.56257 -0.001000 -0.004568 0.080126
8.25650 3.16579 4.55579 -0.001474 -0.018467 0.087928
6.86824 5.56806 4.56784 0.033474 -0.015127 0.004853
11.02607 3.16549 4.55892 0.003326 0.005752 0.075495
8.25265 7.96866 4.55952 -0.000310 0.001215 0.064804
1.32203 0.76824 4.55643 0.008732 0.003256 0.073281
5.48062 7.96774 4.56197 0.006813 0.030498 0.027333
9.63969 0.76896 4.56275 -0.009370 0.003197 0.081001
6.89046 3.94863 6.85115 -0.074321 -0.000609 -0.190384
5.48478 1.54314 6.85558 -0.010104 0.037255 0.027079
4.08821 3.95716 6.88684 0.012770 0.154877 -0.029771
8.25704 1.55854 6.87895 0.009422 0.007821 0.055721
5.49197 6.38285 6.85123 0.060294 0.051175 -0.242389
15.17948 8.76753 6.85954 0.006990 -0.001816 0.025406
13.77894 6.37280 6.84653 0.002835 0.024742 -0.086543
12.40972 8.76035 6.86049 0.007513 0.024510 -0.009053
2.70475 1.54591 6.85731 0.013496 0.017325 0.027562
12.39830 3.95961 6.85930 0.003078 0.009611 0.017091
11.02607 1.55855 6.86279 -0.011024 0.006073 -0.016311
9.64537 3.95833 6.87392 0.019468 0.001753 0.006549
9.64033 8.75582 6.86182 -0.010060 0.000746 -0.015561
8.26499 6.36312 6.87366 -0.026055 -0.040552 0.210176
6.87228 8.76318 6.85976 0.003894 -0.000030 0.001721
11.02307 6.36056 6.86413 -0.019815 -0.008365 -0.015705
7.91405 3.43410 9.34748 -1.507736 3.795233 0.024591
7.85177 5.35028 9.07614 -0.714048 -1.554637 0.945873
5.49344 4.60008 9.42232 -0.214634 -0.060649 -0.210090
4.55055 5.79319 9.37485 -0.357716 0.289413 -0.042772
7.32176 4.56673 9.63018 1.958320 -2.745034 -4.072256
4.57170 4.84736 9.14523 0.240046 -0.483899 0.506612
8.97042 3.92192 11.19952 -3.203290 1.852215 1.556712
6.31314 5.32057 11.56785 2.486352 -0.410565 0.818856
7.41000 4.25153 11.49041 1.205524 -0.988277 0.492319
-----------------------------------------------------------------------------------
total drift: 0.000281 -0.000613 0.002225
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.4305273960 eV
energy without entropy= -451.4304345429 energy(sigma->0) = -451.43049644
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.794
3 0.376 0.216 7.202 7.793
4 0.376 0.215 7.203 7.794
5 0.376 0.215 7.203 7.793
6 0.376 0.215 7.204 7.795
7 0.376 0.215 7.203 7.794
8 0.375 0.215 7.203 7.794
9 0.376 0.215 7.203 7.794
10 0.376 0.215 7.203 7.794
11 0.376 0.215 7.202 7.794
12 0.376 0.215 7.202 7.793
13 0.376 0.215 7.203 7.794
14 0.376 0.215 7.203 7.794
15 0.376 0.215 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 7.198 7.840
19 0.367 0.275 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 7.198 7.839
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 7.839
26 0.366 0.275 7.198 7.840
27 0.366 0.275 7.199 7.839
28 0.366 0.275 7.199 7.840
29 0.367 0.276 7.196 7.838
30 0.367 0.276 7.196 7.839
31 0.366 0.275 7.199 7.840
32 0.366 0.275 7.196 7.838
33 0.365 0.274 7.195 7.835
34 0.365 0.273 7.200 7.838
35 0.366 0.275 7.190 7.831
36 0.366 0.274 7.198 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 7.837
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 7.201 7.838
46 0.366 0.274 7.197 7.837
47 0.366 0.275 7.196 7.837
48 0.366 0.273 7.199 7.838
49 0.370 0.217 7.220 7.807
50 0.375 0.213 7.206 7.794
51 0.353 0.216 7.198 7.766
52 0.375 0.216 7.203 7.793
53 0.369 0.213 7.222 7.804
54 0.375 0.215 7.203 7.793
55 0.376 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 7.796
61 0.376 0.216 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 0.766 0.252 0.125 1.143
66 0.993 0.488 0.249 1.730
67 1.148 0.665 0.344 2.157
68 1.175 0.636 0.357 2.167
69 0.155 0.618 0.000 0.773
70 0.147 0.639 0.000 0.787
71 0.157 0.609 0.000 0.766
72 0.156 0.616 0.000 0.772
73 0.539 0.639 0.088 1.266
--------------------------------------------------
tot 28.94 20.83 462.02 511.79
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): 6309.596
User time (sec): 5238.764
System time (sec): 1070.831
Elapsed time (sec): 6321.637
Maximum memory used (kb): 214392.
Average memory used (kb): N/A
Minor page faults: 334869
Major page faults: 9
Voluntary context switches: 4508