iterations/neb0_image02_iter16_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 15:04:32
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 2.80
2 0.412 0.914 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.412 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 0.162 0.914 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.79
26 2.80
5 0.912 0.414 0.001- 8 2.77 6 2.77 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.912 0.164 0.001- 9 2.77 5 2.77 13 2.77 8 2.77 4 2.77 7 2.77 29 2.79 32 2.80
24 2.80
7 0.662 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.79 29 2.80
25 2.80
8 0.162 0.164 0.001- 5 2.77 4 2.77 6 2.77 16 2.77 15 2.77 2 2.77 23 2.79 24 2.80
22 2.80
9 0.912 0.914 0.001- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79
28 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.662 0.914 0.001- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 21 2.79 30 2.80
17 2.80
12 0.162 0.664 0.001- 3 2.77 9 2.77 4 2.77 10 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.662 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 2.80
31 2.80
14 0.412 0.414 0.001- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.412 0.164 0.001- 11 2.77 13 2.77 14 2.77 16 2.77 2 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80
27 2.80
17 0.746 0.747 0.080- 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 2.80
18 0.746 0.497 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 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 25 2.77 23 2.77 26 2.77
18 2.77 3 2.79 1 2.80 2 2.80
20 0.996 0.497 0.080- 36 2.76 34 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77
35 2.78 16 2.80 10 2.80 5 2.80
21 0.496 0.997 0.080- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 11 2.79 2 2.79
22 0.246 0.247 0.080- 33 2.76 39 2.76 24 2.77 31 2.77 20 2.77 27 2.77 35 2.77 23 2.77
21 2.77 16 2.80 15 2.80 8 2.80
23 0.246 0.997 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 22 2.77
26 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 35 2.78 29 2.78
32 2.78 8 2.80 5 2.80 6 2.80
25 0.496 0.497 0.080- 41 2.76 43 2.76 42 2.76 26 2.77 19 2.77 27 2.77 31 2.77 29 2.77
18 2.77 14 2.79 3 2.79 7 2.80
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 2.80
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 2.80 12 2.80 14 2.80
28 0.996 0.747 0.080- 40 2.76 47 2.76 34 2.77 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77
30 2.78 12 2.79 10 2.79 9 2.80
29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.78
24 2.78 6 2.79 13 2.79 7 2.80
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 2.78
28 2.78 9 2.79 13 2.80 11 2.80
31 0.495 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 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 0.996 0.997 0.080- 46 2.76 47 2.76 48 2.76 26 2.77 23 2.77 30 2.77 29 2.77 28 2.77
24 2.78 9 2.79 4 2.79 6 2.80
33 0.329 0.330 0.157- 35 2.76 22 2.76 31 2.77 27 2.77 34 2.77 43 2.77 39 2.77 37 2.77
42 2.78 49 2.79 50 2.80 51 2.81
34 0.080 0.580 0.157- 27 2.76 20 2.76 35 2.76 28 2.77 33 2.77 47 2.77 43 2.77 40 2.77
36 2.78 53 2.79 55 2.79 51 2.82
35 0.080 0.330 0.158- 33 2.76 34 2.76 22 2.77 39 2.77 36 2.77 20 2.78 24 2.78 46 2.78
44 2.78 51 2.79 58 2.79 57 2.80
36 0.829 0.580 0.157- 20 2.76 18 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.580 0.080 0.157- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.81 52 2.82
38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 40 2.77 45 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.329 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 0.829 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 0.579 0.157- 25 2.76 18 2.76 19 2.77 42 2.77 43 2.77 36 2.77 44 2.77 38 2.78
45 2.78 64 2.80 62 2.81 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- 25 2.76 27 2.76 26 2.77 41 2.77 33 2.77 45 2.77 34 2.77 42 2.77
47 2.77 53 2.78 49 2.79 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- 19 2.76 26 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- 26 2.76 28 2.76 32 2.76 40 2.77 34 2.77 45 2.77 46 2.77 48 2.77
53 2.77 43 2.77 63 2.80 54 2.80
48 0.829 0.080 0.157- 30 2.76 32 2.76 42 2.77 29 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 2.71 52 2.75 60 2.76 42 2.78 62 2.78 50 2.78 33 2.79 43 2.79
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 2.78 37 2.79 51 2.79 39 2.79
33 2.80
51 0.162 0.413 0.237- 58 2.78 57 2.78 55 2.79 35 2.79 50 2.79 49 2.80 53 2.80 33 2.81
34 2.82
52 0.663 0.162 0.237- 49 2.75 54 2.76 59 2.77 60 2.77 50 2.77 56 2.77 48 2.81 37 2.82
42 2.82
53 0.163 0.665 0.235- 63 2.75 68 2.76 54 2.76 62 2.77 47 2.77 43 2.78 34 2.79 51 2.80
55 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 2.78 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 35 2.80
39 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 35 2.79 44 2.79
36 2.80
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 0.413 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.663 0.237- 66 2.47 64 2.76 61 2.76 53 2.77 60 2.77 63 2.78 49 2.78 41 2.81
43 2.81 45 2.82
63 0.163 0.913 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.663 0.662 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.525 0.372 0.321- 69 1.03 66 1.78 49 2.71
66 0.432 0.555 0.313- 69 1.08 65 1.78 62 2.47
67 0.255 0.480 0.324- 70 0.96 68 1.52
68 0.108 0.605 0.322- 70 0.96 67 1.52 53 2.76
69 0.433 0.464 0.326- 65 1.03 66 1.08
70 0.161 0.507 0.316- 67 0.96 68 0.96
71 0.593 0.413 0.387-
72 0.305 0.549 0.399-
73 0.450 0.441 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)
0.662319280 0.663877800 0.000779190
0.412393550 0.913759840 0.000715420
0.412413510 0.663839810 0.000815360
0.162385460 0.913879300 0.000714770
0.912410000 0.413729420 0.000805390
0.912381620 0.163808720 0.000751690
0.662411480 0.413801800 0.000729050
0.162314780 0.163845540 0.000779900
0.912347720 0.913891380 0.000804400
0.912316980 0.663873060 0.000793430
0.662359880 0.913805270 0.000757860
0.162377270 0.663845450 0.000818350
0.662471100 0.163737310 0.000758930
0.412448930 0.413791840 0.000818920
0.412429340 0.163775430 0.000808020
0.162389470 0.413791030 0.000771020
0.745806160 0.746936010 0.079612530
0.745857840 0.497046730 0.079575100
0.495773250 0.747069980 0.079704290
0.996124330 0.497005360 0.079777860
0.495679880 0.997011040 0.079601180
0.245686550 0.247389900 0.079765280
0.245826880 0.997153090 0.079518470
0.996129840 0.247398500 0.079806350
0.495560410 0.497185890 0.079648510
0.245786240 0.746966230 0.079673610
0.245588800 0.497047740 0.079791620
0.996017750 0.746633670 0.079667760
0.745839010 0.247043510 0.079605480
0.745775630 0.997065020 0.079637530
0.495322670 0.247260020 0.079686790
0.995945420 0.996833280 0.079639160
0.329066340 0.330074460 0.157442870
0.079533610 0.579828460 0.157305340
0.080230500 0.330256250 0.157804400
0.829312800 0.579600140 0.157030370
0.579622380 0.080048260 0.157083470
0.579473860 0.829769200 0.157074470
0.329495980 0.079606830 0.157052170
0.829398710 0.830043110 0.156935840
0.579536240 0.579401000 0.157189710
0.579775070 0.329574930 0.156958410
0.329598770 0.579726770 0.157278950
0.829538800 0.329644080 0.157060380
0.329271850 0.829887670 0.157054570
0.079147400 0.079950260 0.156970460
0.079291390 0.829851410 0.157113730
0.829246470 0.080044030 0.157196340
0.415602090 0.411092690 0.235686210
0.414074860 0.160820620 0.236041830
0.162231870 0.412737550 0.236982140
0.663459700 0.162360870 0.236958570
0.162995380 0.664950720 0.235493500
0.912503160 0.913038070 0.236177190
0.910763680 0.663755440 0.235549550
0.662972890 0.912407530 0.236156880
0.163352120 0.161029720 0.236102730
0.912009780 0.412344500 0.236156820
0.913208800 0.162260680 0.236222790
0.663759300 0.412177300 0.236691170
0.413418720 0.911848640 0.236198860
0.413960870 0.662542230 0.236841410
0.163418480 0.912592060 0.236150190
0.662854810 0.662341930 0.236276420
0.525415480 0.371864900 0.321371720
0.431891750 0.555419910 0.312750850
0.254921380 0.479986450 0.324029340
0.108454230 0.604832540 0.322473510
0.433080970 0.464326720 0.326118170
0.161052410 0.507177500 0.315801440
0.593035500 0.413398420 0.387056990
0.305086360 0.548556170 0.398528610
0.450208420 0.441050440 0.396279780
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)
0.66231928 0.66387780 0.00077919
0.41239355 0.91375984 0.00071542
0.41241351 0.66383981 0.00081536
0.16238546 0.91387930 0.00071477
0.91241000 0.41372942 0.00080539
0.91238162 0.16380872 0.00075169
0.66241148 0.41380180 0.00072905
0.16231478 0.16384554 0.00077990
0.91234772 0.91389138 0.00080440
0.91231698 0.66387306 0.00079343
0.66235988 0.91380527 0.00075786
0.16237727 0.66384545 0.00081835
0.66247110 0.16373731 0.00075893
0.41244893 0.41379184 0.00081892
0.41242934 0.16377543 0.00080802
0.16238947 0.41379103 0.00077102
0.74580616 0.74693601 0.07961253
0.74585784 0.49704673 0.07957510
0.49577325 0.74706998 0.07970429
0.99612433 0.49700536 0.07977786
0.49567988 0.99701104 0.07960118
0.24568655 0.24738990 0.07976528
0.24582688 0.99715309 0.07951847
0.99612984 0.24739850 0.07980635
0.49556041 0.49718589 0.07964851
0.24578624 0.74696623 0.07967361
0.24558880 0.49704774 0.07979162
0.99601775 0.74663367 0.07966776
0.74583901 0.24704351 0.07960548
0.74577563 0.99706502 0.07963753
0.49532267 0.24726002 0.07968679
0.99594542 0.99683328 0.07963916
0.32906634 0.33007446 0.15744287
0.07953361 0.57982846 0.15730534
0.08023050 0.33025625 0.15780440
0.82931280 0.57960014 0.15703037
0.57962238 0.08004826 0.15708347
0.57947386 0.82976920 0.15707447
0.32949598 0.07960683 0.15705217
0.82939871 0.83004311 0.15693584
0.57953624 0.57940100 0.15718971
0.57977507 0.32957493 0.15695841
0.32959877 0.57972677 0.15727895
0.82953880 0.32964408 0.15706038
0.32927185 0.82988767 0.15705457
0.07914740 0.07995026 0.15697046
0.07929139 0.82985141 0.15711373
0.82924647 0.08004403 0.15719634
0.41560209 0.41109269 0.23568621
0.41407486 0.16082062 0.23604183
0.16223187 0.41273755 0.23698214
0.66345970 0.16236087 0.23695857
0.16299538 0.66495072 0.23549350
0.91250316 0.91303807 0.23617719
0.91076368 0.66375544 0.23554955
0.66297289 0.91240753 0.23615688
0.16335212 0.16102972 0.23610273
0.91200978 0.41234450 0.23615682
0.91320880 0.16226068 0.23622279
0.66375930 0.41217730 0.23669117
0.41341872 0.91184864 0.23619886
0.41396087 0.66254223 0.23684141
0.16341848 0.91259206 0.23615019
0.66285481 0.66234193 0.23627642
0.52541548 0.37186490 0.32137172
0.43189175 0.55541991 0.31275085
0.25492138 0.47998645 0.32402934
0.10845423 0.60483254 0.32247351
0.43308097 0.46432672 0.32611817
0.16105241 0.50717750 0.31580144
0.59303550 0.41339842 0.38705699
0.30508636 0.54855617 0.39852861
0.45020842 0.44105044 0.39627978
position of ions in cartesian coordinates (Angst):
11.02324013 6.37424697 0.02263735
9.63754718 8.77349851 0.02078468
8.25234943 6.37388221 0.02368817
6.86639489 8.77464551 0.02076579
12.40928586 3.97243815 0.02339852
11.02354847 1.57281541 0.02183841
9.63797869 3.97313311 0.02118066
2.70783707 1.57316894 0.02265798
15.18121788 8.77476150 0.02336976
13.79491317 6.37420146 0.02305105
12.40915054 8.77393471 0.02201766
5.48025409 6.37393636 0.02377504
8.25241985 1.57212977 0.02204875
6.86661386 3.97303748 0.02379160
5.48044336 1.57249578 0.02347493
4.09422533 3.97302970 0.02239999
12.40927974 7.17173341 2.31293598
11.02460413 4.77241235 2.31184855
9.63793271 7.17301973 2.31560183
13.79905417 4.77201513 2.31773921
11.02243314 9.57283795 2.31260623
4.09529542 2.37532317 2.31737373
8.25312554 9.57420185 2.31020331
12.41543226 2.37540574 2.31856692
8.25035317 4.77374850 2.31398128
6.86577678 7.17202357 2.31471050
5.47817728 4.77242205 2.31813897
15.18167443 7.16883048 2.31454054
9.63851517 2.37199729 2.31273116
13.79551876 9.57335624 2.31366229
6.86226596 2.37407612 2.31509341
16.56784139 9.57113118 2.31370964
5.47807643 3.16922200 4.57409504
4.09603085 5.56724416 4.57009946
2.72026628 3.17096746 4.58459836
12.40749152 5.56505193 4.56211092
6.86995842 0.76858629 4.56365360
11.02435188 7.96705931 4.56339213
4.09438517 0.76434789 4.56274426
13.79676192 7.96968927 4.55936459
9.63714004 5.56313988 4.56674013
8.25488975 3.16442574 4.56002031
6.86791437 5.56626778 4.56933277
11.02437839 3.16508969 4.56298278
8.25104413 7.96819680 4.56281399
1.32069947 0.76764534 4.56037039
5.47933495 7.96784865 4.56453273
9.63749211 0.76854568 4.56693275
6.88661003 3.94712149 6.84725275
5.48230723 1.54412506 6.85758436
4.08663812 3.96291468 6.88490264
8.25575013 1.55891383 6.88421787
5.49323402 6.38454865 6.84165406
15.17821095 8.76656841 6.86151690
13.77703987 6.37307212 6.84328244
12.40819862 8.76051426 6.86092684
2.70372860 1.54613274 6.85935366
12.39717143 3.95914079 6.86092510
11.02413785 1.55795185 6.86284169
9.64391650 3.95753542 6.87644926
9.63831849 8.75514805 6.86214646
8.26231179 6.36142344 6.88081409
6.87071212 8.76228603 6.86073248
11.02066348 6.35950026 6.86439977
7.88664275 3.57047443 9.33662344
7.86728249 5.33288457 9.08616638
5.48706826 4.60860745 9.41383371
4.55527970 5.80732175 9.36863309
7.37549676 4.45824998 9.47451926
4.59708465 4.86968331 9.17479337
8.86657807 3.96926004 11.24493893
6.42335511 5.26698212 11.57821715
7.43635620 4.23476192 11.51288322
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4652 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4229005E+04 (-0.2538651E+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 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14421.134556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000736 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65153473
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403664.50125370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.04861807
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00005597
eigenvalues EBANDS = 2472.90551750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.00521385 eV
energy without entropy = 4229.00515788 energy(sigma->0) = 4229.00519519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4330893E+04 (-0.3929704E+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 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14421.134556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000736 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65153473
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403664.50125370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.04861807
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00082672
eigenvalues EBANDS = -1857.98800496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.88753785 eV
energy without entropy = -101.88836457 energy(sigma->0) = -101.88781342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3231174E+03 (-0.3019369E+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 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14421.134556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000736 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65153473
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403664.50125370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.04861807
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01194750
eigenvalues EBANDS = -2181.11648589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.00489800 eV
energy without entropy = -425.01684550 energy(sigma->0) = -425.00888050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.8586682E+01 (-0.8471174E+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 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14421.134556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000736 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65153473
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403664.50125370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.04861807
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01208089
eigenvalues EBANDS = -2189.70330124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.59157997 eV
energy without entropy = -433.60366086 energy(sigma->0) = -433.59560693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2974741E+00 (-0.2968228E+00)
number of electron 674.0000012 magnetization 69.8755067
augmentation part 188.3014186 magnetization 53.6136602
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14421.134556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10024E+02 rms(broyden)= 0.10024E+02
rms(prec ) = 0.10100E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65153473
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403664.50125370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.04861807
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01213127
eigenvalues EBANDS = -2190.00082574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.88905409 eV
energy without entropy = -433.90118535 energy(sigma->0) = -433.89309784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4326622E+02 (-0.1087039E+02)
number of electron 674.0000014 magnetization 67.2642367
augmentation part 199.6352579 magnetization 51.1120616
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.931600 electrons x Angstroem
Tr[quadrupol] -14407.156748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025390 eV
added-field ion interaction 16.239130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73857E+01 rms(broyden)= 0.73852E+01
rms(prec ) = 0.79877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.86601087
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -402801.71964674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42898568
PAW double counting = 52109.15975500 -50401.14305646
entropy T*S EENTRO = -0.00014583
eigenvalues EBANDS = -2940.26355888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.62283879 eV
energy without entropy = -390.62269296 energy(sigma->0) = -390.62279018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.4403848E+03 (-0.4580892E+02)
number of electron 674.0000012 magnetization 65.8072137
augmentation part 181.5293963 magnetization 45.3319121
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.830110 electrons x Angstroem
Tr[quadrupol] -14424.450916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.364751 eV
added-field ion interaction -159.815445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15353E+02 rms(broyden)= 0.15353E+02
rms(prec ) = 0.20622E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
1.0238 0.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1192.47207542
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403648.50017335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.34214449
PAW double counting = 55774.59753888 -54097.12274113
entropy T*S EENTRO = -0.00465115
eigenvalues EBANDS = -2318.84069198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -831.00768123 eV
energy without entropy = -831.00303009 energy(sigma->0) = -831.00613085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9931
total energy-change (2. order) : 0.3377871E+03 (-0.1072679E+02)
number of electron 674.0000013 magnetization 62.8005539
augmentation part 194.8191396 magnetization 51.2746579
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 1.354414 electrons x Angstroem
Tr[quadrupol] -14426.100490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.053666 eV
added-field ion interaction 39.773583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91320E+01 rms(broyden)= 0.91316E+01
rms(prec ) = 0.10273E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6132
1.3625 0.3162 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.37218812
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403484.37339713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.70503463
PAW double counting = 57679.55181403 -56025.91295503
entropy T*S EENTRO = 0.00934146
eigenvalues EBANDS = -2321.62144061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.22059694 eV
energy without entropy = -493.22993840 energy(sigma->0) = -493.22371076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) : 0.6985209E+02 (-0.7097240E+01)
number of electron 674.0000013 magnetization 59.8089259
augmentation part 199.7425440 magnetization 50.0345043
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.826169 electrons x Angstroem
Tr[quadrupol] -14404.078758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019968 eV
added-field ion interaction -16.866285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61909E+01 rms(broyden)= 0.61907E+01
rms(prec ) = 0.84853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
1.7219 0.6898 0.3432 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.76601795
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -402783.11581988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.17037402
PAW double counting = 60582.59165495 -58960.69072499
entropy T*S EENTRO = -0.00994640
eigenvalues EBANDS = -2870.12888349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.36851026 eV
energy without entropy = -423.35856386 energy(sigma->0) = -423.36519479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.5669674E+02 (-0.3808161E+01)
number of electron 674.0000013 magnetization 57.3951886
augmentation part 200.4427728 magnetization 40.7833630
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.615845 electrons x Angstroem
Tr[quadrupol] -14429.237013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.076383 eV
added-field ion interaction -52.271781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27239E+01 rms(broyden)= 0.27237E+01
rms(prec ) = 0.34143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
1.8986 0.6354 0.6354 0.3305 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.30410666
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403392.55114544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.83137457
PAW double counting = 61249.22169958 -59622.07491663
entropy T*S EENTRO = 0.01327754
eigenvalues EBANDS = -2178.46498023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.67176636 eV
energy without entropy = -366.68504390 energy(sigma->0) = -366.67619221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10347
total energy-change (2. order) :-0.1030239E+02 (-0.1351612E+01)
number of electron 674.0000014 magnetization 56.1956333
augmentation part 201.0110492 magnetization 38.9526923
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.104576 electrons x Angstroem
Tr[quadrupol] -14432.233322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction -4.007008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33163E+01 rms(broyden)= 0.33159E+01
rms(prec ) = 0.42953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
2.1665 0.7013 0.5206 0.5206 0.3126 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64494299
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403420.27405268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.75564998
PAW double counting = 62132.53029180 -60511.98374682
entropy T*S EENTRO = -0.00271181
eigenvalues EBANDS = -2197.69334766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.97415660 eV
energy without entropy = -376.97144480 energy(sigma->0) = -376.97325267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9947
total energy-change (2. order) : 0.6521450E+01 (-0.4495597E+00)
number of electron 674.0000013 magnetization 54.9574151
augmentation part 200.8778019 magnetization 39.2553500
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.013376 electrons x Angstroem
Tr[quadrupol] -14426.650955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.472609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16808E+01 rms(broyden)= 0.16807E+01
rms(prec ) = 0.18715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
2.0879 0.6381 0.6381 0.5426 0.5426 0.1229 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17965704
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403316.46751945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.54640002
PAW double counting = 62577.39177983 -60961.75048194
entropy T*S EENTRO = -0.01676246
eigenvalues EBANDS = -2293.38459760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.45270698 eV
energy without entropy = -370.43594451 energy(sigma->0) = -370.44711949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) :-0.8530925E+00 (-0.1512518E+00)
number of electron 674.0000013 magnetization 53.7414317
augmentation part 200.9130698 magnetization 37.6122566
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.147200 electrons x Angstroem
Tr[quadrupol] -14422.757850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000634 eV
added-field ion interaction 6.079406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11948E+01 rms(broyden)= 0.11948E+01
rms(prec ) = 0.12362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6806
2.0677 0.7930 0.7930 0.1229 0.4814 0.4382 0.4382 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.73104303
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403231.24477236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.45427968
PAW double counting = 62381.70780678 -60763.78169271
entropy T*S EENTRO = -0.00199601
eigenvalues EBANDS = -2387.21928544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.30579947 eV
energy without entropy = -371.30380345 energy(sigma->0) = -371.30513413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) :-0.4513623E+01 (-0.1269849E+00)
number of electron 674.0000013 magnetization 50.4043247
augmentation part 200.8458975 magnetization 34.3745412
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.196451 electrons x Angstroem
Tr[quadrupol] -14420.555733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001129 eV
added-field ion interaction 6.355091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12567E+01 rms(broyden)= 0.12566E+01
rms(prec ) = 0.13675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
2.0852 1.1177 1.1177 0.6428 0.4928 0.4928 0.1229 0.3100 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.00623316
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403195.06213793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.40540418
PAW double counting = 62343.26770387 -60724.31322767
entropy T*S EENTRO = 0.00255592
eigenvalues EBANDS = -2426.17477185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.81942275 eV
energy without entropy = -375.82197867 energy(sigma->0) = -375.82027472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11528
total energy-change (2. order) :-0.9836718E+01 (-0.2916859E+00)
number of electron 674.0000013 magnetization 48.2503602
augmentation part 200.6269658 magnetization 32.8764834
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.273619 electrons x Angstroem
Tr[quadrupol] -14417.975589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002190 eV
added-field ion interaction 15.382421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15718E+01 rms(broyden)= 0.15718E+01
rms(prec ) = 0.19323E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7316
2.1298 1.1524 1.1524 0.8287 0.5354 0.5354 0.1229 0.3526 0.2813 0.2248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.03250159
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403157.11712778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.75226626
PAW double counting = 62427.83559304 -60807.88581456
entropy T*S EENTRO = -0.00459588
eigenvalues EBANDS = -2478.31778116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.65614090 eV
energy without entropy = -385.65154502 energy(sigma->0) = -385.65460894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) :-0.2195545E+01 (-0.1315173E+00)
number of electron 674.0000013 magnetization 46.8967546
augmentation part 200.3129858 magnetization 31.3620344
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.378910 electrons x Angstroem
Tr[quadrupol] -14418.280599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004200 eV
added-field ion interaction 12.257553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11369E+01 rms(broyden)= 0.11368E+01
rms(prec ) = 0.14274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
1.9161 1.6127 0.9408 0.9408 0.5727 0.5727 0.1229 0.4164 0.3027 0.3466
0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.90562413
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403188.31274634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.24313437
PAW double counting = 62477.60917907 -60856.83635169
entropy T*S EENTRO = 0.00151795
eigenvalues EBANDS = -2445.51086112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.85168603 eV
energy without entropy = -387.85320399 energy(sigma->0) = -387.85219202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10471
total energy-change (2. order) :-0.2228851E+01 (-0.7667196E-01)
number of electron 674.0000013 magnetization 45.3918995
augmentation part 200.1362545 magnetization 30.6308612
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.419939 electrons x Angstroem
Tr[quadrupol] -14419.185492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005159 eV
added-field ion interaction 8.573074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77967E+00 rms(broyden)= 0.77963E+00
rms(prec ) = 0.87128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7243
2.0108 2.0108 0.8320 0.8320 0.6098 0.6098 0.4599 0.4599 0.1229 0.3042
0.2370 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.22018535
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403213.26733652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.29648790
PAW double counting = 62405.55522550 -60783.83578957
entropy T*S EENTRO = -0.00179737
eigenvalues EBANDS = -2418.09632990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.08053702 eV
energy without entropy = -390.07873965 energy(sigma->0) = -390.07993790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) :-0.2660682E+01 (-0.3213749E-01)
number of electron 674.0000013 magnetization 43.5324131
augmentation part 200.2336537 magnetization 29.3154851
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.453820 electrons x Angstroem
Tr[quadrupol] -14418.994223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006025 eV
added-field ion interaction 20.096948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64369E+00 rms(broyden)= 0.64368E+00
rms(prec ) = 0.70008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
2.2397 1.8158 0.8937 0.8937 0.7272 0.7272 0.5131 0.5131 0.1229 0.3220
0.2769 0.2769 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.74319335
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403192.88075354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.06217594
PAW double counting = 62353.08751959 -60731.37118442
entropy T*S EENTRO = -0.00664093
eigenvalues EBANDS = -2450.42434682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.74121925 eV
energy without entropy = -392.73457832 energy(sigma->0) = -392.73900560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10878
total energy-change (2. order) :-0.1820436E+01 (-0.3461956E-01)
number of electron 674.0000013 magnetization 40.5393115
augmentation part 200.3534681 magnetization 27.0919799
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.545355 electrons x Angstroem
Tr[quadrupol] -14418.468267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008701 eV
added-field ion interaction 30.659001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62505E+00 rms(broyden)= 0.62505E+00
rms(prec ) = 0.67509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
2.2176 2.0675 0.9941 0.9941 0.8257 0.8257 0.5515 0.5515 0.4463 0.1229
0.3480 0.2954 0.2464 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.30257128
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403164.32851423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.69236346
PAW double counting = 62335.70819214 -60714.48297286
entropy T*S EENTRO = -0.01292068
eigenvalues EBANDS = -2489.48919243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.56165574 eV
energy without entropy = -394.54873506 energy(sigma->0) = -394.55734885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11886
total energy-change (2. order) :-0.2874950E+01 (-0.7380369E-01)
number of electron 674.0000013 magnetization 37.5434109
augmentation part 200.4313101 magnetization 25.3148556
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.633898 electrons x Angstroem
Tr[quadrupol] -14418.041123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011755 eV
added-field ion interaction 35.636714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57930E+00 rms(broyden)= 0.57929E+00
rms(prec ) = 0.59677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7914
2.3530 2.3530 1.2953 1.2953 0.6813 0.6813 0.5660 0.5660 0.5818 0.1229
0.3702 0.2960 0.2012 0.2671 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.27722942
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403146.68039518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.65155585
PAW double counting = 62249.69001219 -60628.14455055
entropy T*S EENTRO = -0.01685349
eigenvalues EBANDS = -2513.26242205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.43660623 eV
energy without entropy = -397.41975273 energy(sigma->0) = -397.43098840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11941
total energy-change (2. order) :-0.2970603E+01 (-0.6608255E-01)
number of electron 674.0000013 magnetization 33.6097052
augmentation part 200.3960315 magnetization 22.4556446
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.671403 electrons x Angstroem
Tr[quadrupol] -14417.904129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013188 eV
added-field ion interaction 33.738808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50634E+00 rms(broyden)= 0.50633E+00
rms(prec ) = 0.52472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8548
2.7833 2.7833 1.5009 1.5009 0.7276 0.7276 0.5508 0.5508 0.6132 0.5377
0.1229 0.3291 0.2947 0.2503 0.1998 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.37789134
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403144.81712137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.47337682
PAW double counting = 62147.41827030 -60525.09994637
entropy T*S EENTRO = -0.01561839
eigenvalues EBANDS = -2514.79287916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.40720925 eV
energy without entropy = -400.39159086 energy(sigma->0) = -400.40200312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12506
total energy-change (2. order) :-0.3949096E+01 (-0.1002092E+00)
number of electron 674.0000013 magnetization 28.1840358
augmentation part 200.2443485 magnetization 18.3153467
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.635241 electrons x Angstroem
Tr[quadrupol] -14418.256667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011805 eV
added-field ion interaction 30.026279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47680E+00 rms(broyden)= 0.47679E+00
rms(prec ) = 0.51448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
4.4222 2.4032 1.5474 1.5474 0.7595 0.7595 0.5507 0.5507 0.6333 0.6333
0.1229 0.3774 0.3311 0.2912 0.2495 0.1999 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.66674468
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403154.34406648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.43026765
PAW double counting = 62045.43796555 -60422.29360423
entropy T*S EENTRO = -0.01289733
eigenvalues EBANDS = -2503.28953246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.35630504 eV
energy without entropy = -404.34340771 energy(sigma->0) = -404.35200593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13088
total energy-change (2. order) :-0.3952606E+01 (-0.1477795E+00)
number of electron 674.0000013 magnetization 23.0112841
augmentation part 200.0942285 magnetization 15.3196316
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.524274 electrons x Angstroem
Tr[quadrupol] -14418.601535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008041 eV
added-field ion interaction 21.652709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48860E+00 rms(broyden)= 0.48858E+00
rms(prec ) = 0.50253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9661
5.6280 2.4504 1.5980 1.5980 0.7934 0.7934 0.5575 0.5575 0.6345 0.6345
0.4871 0.1229 0.3401 0.2927 0.2534 0.2534 0.2017 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.29693869
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403158.87670504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28514647
PAW double counting = 61950.80749501 -60327.32166167
entropy T*S EENTRO = -0.02590405
eigenvalues EBANDS = -2491.52303784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.30891086 eV
energy without entropy = -408.28300681 energy(sigma->0) = -408.30027618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12696
total energy-change (2. order) :-0.2452316E+01 (-0.1026390E+00)
number of electron 674.0000013 magnetization 20.8247685
augmentation part 200.0407338 magnetization 15.4082352
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.359757 electrons x Angstroem
Tr[quadrupol] -14419.256014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003786 eV
added-field ion interaction 11.637968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52233E+00 rms(broyden)= 0.52231E+00
rms(prec ) = 0.52934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
5.7881 2.4673 1.6056 1.6056 0.7982 0.7982 0.5583 0.5583 0.6298 0.6298
0.4625 0.1229 0.3440 0.2928 0.2468 0.2468 0.2022 0.1896 0.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.28645283
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403162.89488375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32141860
PAW double counting = 61852.30868123 -60228.52467454
entropy T*S EENTRO = -0.03014313
eigenvalues EBANDS = -2478.27689530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76122647 eV
energy without entropy = -410.73108333 energy(sigma->0) = -410.75117875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11085
total energy-change (2. order) :-0.4171442E+00 (-0.1591386E-01)
number of electron 674.0000013 magnetization 20.9655552
augmentation part 200.0043575 magnetization 16.5825263
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.292982 electrons x Angstroem
Tr[quadrupol] -14419.814719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002511 eV
added-field ion interaction 8.603682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53494E+00 rms(broyden)= 0.53494E+00
rms(prec ) = 0.53897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
5.6564 2.4480 1.5958 1.5958 0.7962 0.7962 0.5585 0.5585 0.6357 0.6357
0.3180 0.5021 0.1229 0.3433 0.2920 0.2563 0.2563 0.2219 0.1983 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.25344143
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403169.39589320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.05317854
PAW double counting = 61808.95528197 -60184.95316578
entropy T*S EENTRO = -0.02648092
eigenvalues EBANDS = -2469.11355026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17837064 eV
energy without entropy = -411.15188971 energy(sigma->0) = -411.16954366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10697
total energy-change (2. order) : 0.1121824E+00 (-0.1130551E-02)
number of electron 674.0000013 magnetization 22.3705240
augmentation part 200.0078031 magnetization 17.9187969
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.293436 electrons x Angstroem
Tr[quadrupol] -14419.726465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002519 eV
added-field ion interaction 7.741499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53340E+00 rms(broyden)= 0.53340E+00
rms(prec ) = 0.53796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
5.6451 2.4499 1.5850 1.5850 0.7888 0.8019 0.8019 0.5601 0.5601 0.6322
0.6322 0.5396 0.1229 0.3559 0.2907 0.2843 0.2843 0.2450 0.2013 0.2013
0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.39125089
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403168.96020811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15831162
PAW double counting = 61811.43153764 -60187.44524728
entropy T*S EENTRO = -0.02694905
eigenvalues EBANDS = -2468.66370157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06618827 eV
energy without entropy = -411.03923922 energy(sigma->0) = -411.05720526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11047
total energy-change (2. order) : 0.3283154E+00 (-0.3985213E-02)
number of electron 674.0000013 magnetization 25.6045317
augmentation part 200.0301097 magnetization 20.3514102
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.336479 electrons x Angstroem
Tr[quadrupol] -14419.370191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003312 eV
added-field ion interaction 7.873160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52755E+00 rms(broyden)= 0.52755E+00
rms(prec ) = 0.53204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0029
5.9739 2.8081 2.4518 1.5664 1.5664 0.8535 0.8535 0.7310 0.7310 0.5547
0.5547 0.6106 0.6106 0.1229 0.3470 0.3470 0.2941 0.2572 0.2474 0.2014
0.1919 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.52211853
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403165.63498766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44272592
PAW double counting = 61816.29627764 -60192.30075661
entropy T*S EENTRO = -0.03089704
eigenvalues EBANDS = -2472.08117125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73787289 eV
energy without entropy = -410.70697585 energy(sigma->0) = -410.72757388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13936
total energy-change (2. order) : 0.2603880E+00 (-0.1653738E-01)
number of electron 674.0000013 magnetization 30.2160234
augmentation part 200.0175554 magnetization 23.1848799
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.442239 electrons x Angstroem
Tr[quadrupol] -14418.651349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005722 eV
added-field ion interaction 11.667273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59598E+00 rms(broyden)= 0.59597E+00
rms(prec ) = 0.61118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0666
6.1294 4.7317 2.4705 1.5353 1.5353 0.9475 0.9475 0.7145 0.7145 0.5525
0.5525 0.6118 0.6118 0.1229 0.3648 0.3368 0.2815 0.2815 0.2617 0.2472
0.2011 0.1931 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.31382249
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403156.76632626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83727157
PAW double counting = 61817.00549273 -60193.03506993
entropy T*S EENTRO = -0.02761357
eigenvalues EBANDS = -2484.85387950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47748489 eV
energy without entropy = -410.44987132 energy(sigma->0) = -410.46828037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13903
total energy-change (2. order) : 0.9069516E+00 (-0.1603932E-01)
number of electron 674.0000013 magnetization 30.2540216
augmentation part 200.0250993 magnetization 21.0725758
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.567325 electrons x Angstroem
Tr[quadrupol] -14417.334797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009416 eV
added-field ion interaction 16.659991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65337E+00 rms(broyden)= 0.65336E+00
rms(prec ) = 0.67659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0299
6.1002 4.9134 2.4720 1.5307 1.5307 0.9474 0.9474 0.7105 0.7105 0.5521
0.5521 0.6127 0.6127 0.1229 0.3617 0.3362 0.2852 0.2662 0.2662 0.2477
0.2010 0.1933 0.1868 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.30284625
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403138.96530559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.07032326
PAW double counting = 61818.42385571 -60194.37825354
entropy T*S EENTRO = -0.00840053
eigenvalues EBANDS = -2508.06441641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57053327 eV
energy without entropy = -409.56213274 energy(sigma->0) = -409.56773309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10369
total energy-change (2. order) :-0.2527981E+00 (-0.3313727E-03)
number of electron 674.0000013 magnetization 28.1961831
augmentation part 200.0250561 magnetization 19.0011678
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.568184 electrons x Angstroem
Tr[quadrupol] -14417.322411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009444 eV
added-field ion interaction 16.685224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65489E+00 rms(broyden)= 0.65489E+00
rms(prec ) = 0.67813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9882
6.2999 4.1078 2.4720 1.5511 1.5511 0.9528 0.9528 0.7193 0.7193 0.5522
0.5522 0.6131 0.6131 0.3528 0.1229 0.3863 0.3219 0.3219 0.3029 0.2579
0.2475 0.2011 0.1934 0.1866 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.32805043
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403138.80088193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.82057808
PAW double counting = 61818.53065999 -60194.47196989
entropy T*S EENTRO = -0.00846666
eigenvalues EBANDS = -2508.27011900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82333139 eV
energy without entropy = -409.81486474 energy(sigma->0) = -409.82050917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12672
total energy-change (2. order) :-0.4237963E+00 (-0.3038820E-02)
number of electron 674.0000013 magnetization 24.1288515
augmentation part 199.9994141 magnetization 15.7224874
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.511006 electrons x Angstroem
Tr[quadrupol] -14418.219799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007639 eV
added-field ion interaction 15.006139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65928E+00 rms(broyden)= 0.65928E+00
rms(prec ) = 0.68886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
7.5323 2.4934 2.0633 2.0633 1.5936 1.5936 0.9937 0.9937 0.7281 0.7281
0.5521 0.5521 0.5972 0.5972 0.4383 0.4383 0.1229 0.3303 0.3303 0.2947
0.2524 0.2478 0.2012 0.1933 0.1853 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.65077047
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403152.19458965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31264401
PAW double counting = 61790.63603278 -60166.49296805
entropy T*S EENTRO = -0.01498713
eigenvalues EBANDS = -2493.19284768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.24712765 eV
energy without entropy = -410.23214052 energy(sigma->0) = -410.24213194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14836
total energy-change (2. order) :-0.2236045E+00 (-0.9775614E-02)
number of electron 674.0000013 magnetization 17.7176509
augmentation part 199.9605167 magnetization 11.1971469
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.401164 electrons x Angstroem
Tr[quadrupol] -14419.667815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004708 eV
added-field ion interaction 11.780531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72886E+00 rms(broyden)= 0.72886E+00
rms(prec ) = 0.76381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0290
8.1434 2.3311 2.3311 2.5165 1.6152 1.6152 1.0116 1.0116 0.7320 0.7320
0.5523 0.5523 0.5934 0.5934 0.4450 0.4450 0.1229 0.3326 0.3326 0.2934
0.2487 0.2487 0.2440 0.2012 0.1929 0.1864 0.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.42809385
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403171.70917723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98541045
PAW double counting = 61725.37214596 -60101.04509450
entropy T*S EENTRO = -0.03067662
eigenvalues EBANDS = -2470.52025170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47073220 eV
energy without entropy = -410.44005558 energy(sigma->0) = -410.46050666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15863
total energy-change (2. order) : 0.1295856E+00 (-0.1748345E-01)
number of electron 674.0000013 magnetization 14.7034814
augmentation part 199.9038412 magnetization 11.3733593
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.240667 electrons x Angstroem
Tr[quadrupol] -14421.309816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001694 eV
added-field ion interaction 2.759060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82781E+00 rms(broyden)= 0.82780E+00
rms(prec ) = 0.84778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9910
8.1212 2.5148 2.3119 2.3119 1.6151 1.6151 1.0116 1.0116 0.7321 0.7321
0.5523 0.5523 0.5930 0.5930 0.4469 0.4469 0.1229 0.3326 0.3326 0.2934
0.2495 0.2495 0.2443 0.2012 0.1930 0.1863 0.1574 0.0223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.40963620
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403195.43603479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94526153
PAW double counting = 61638.50283386 -60014.01349510
entropy T*S EENTRO = -0.00966964
eigenvalues EBANDS = -2437.78849628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34114663 eV
energy without entropy = -410.33147699 energy(sigma->0) = -410.33792342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13922
total energy-change (2. order) : 0.9770998E+00 (-0.4649319E-02)
number of electron 674.0000013 magnetization 10.7288593
augmentation part 199.8917084 magnetization 8.4463016
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.197528 electrons x Angstroem
Tr[quadrupol] -14422.073797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001141 eV
added-field ion interaction 1.675154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82493E+00 rms(broyden)= 0.82493E+00
rms(prec ) = 0.84699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
9.1109 2.6476 2.6476 2.4594 1.6280 1.6280 0.9672 0.9672 0.7208 0.7208
0.5516 0.5516 0.5982 0.5982 0.4793 0.4793 0.4471 0.4471 0.1229 0.3344
0.3344 0.2948 0.2536 0.2536 0.2441 0.2012 0.1929 0.1858 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32628381
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403204.20594700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.88606057
PAW double counting = 61585.53677979 -59960.96529514
entropy T*S EENTRO = 0.00679032
eigenvalues EBANDS = -2427.99753674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.36404681 eV
energy without entropy = -409.37083713 energy(sigma->0) = -409.36631025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14388
total energy-change (2. order) :-0.1380199E+00 (-0.8026404E-02)
number of electron 674.0000013 magnetization 7.9332307
augmentation part 199.9039600 magnetization 6.4566028
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.140759 electrons x Angstroem
Tr[quadrupol] -14423.006033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000580 eV
added-field ion interaction 1.193721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70942E+00 rms(broyden)= 0.70942E+00
rms(prec ) = 0.72973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
10.2140 2.6526 2.6526 2.3353 1.6865 1.6865 0.9304 0.9304 0.7087 0.7087
0.7253 0.7253 0.5517 0.5517 0.5980 0.5980 0.5005 0.5005 0.1229 0.3374
0.3374 0.2974 0.2974 0.2577 0.2479 0.2300 0.2012 0.1929 0.1857 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84541199
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403212.54955105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73583704
PAW double counting = 61555.18107588 -59930.76254711
entropy T*S EENTRO = 0.01748191
eigenvalues EBANDS = -2419.01859296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.50206671 eV
energy without entropy = -409.51954862 energy(sigma->0) = -409.50789401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15408
total energy-change (2. order) :-0.1369637E+01 (-0.1332851E-01)
number of electron 674.0000013 magnetization 7.6679510
augmentation part 199.9387139 magnetization 6.5280668
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.050620 electrons x Angstroem
Tr[quadrupol] -14423.767315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 0.278257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55940E+00 rms(broyden)= 0.55940E+00
rms(prec ) = 0.57496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
11.8429 2.7366 2.7366 2.2324 1.7948 1.7948 0.8640 0.8640 0.9618 0.9618
0.7275 0.7275 0.5541 0.5541 0.6498 0.5976 0.5418 0.5418 0.3920 0.1229
0.3303 0.3303 0.2973 0.2647 0.2513 0.2452 0.2012 0.1930 0.1858 0.1858
0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93045274
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403216.97735659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44749924
PAW double counting = 61606.99070927 -59983.08245175
entropy T*S EENTRO = 0.01344078
eigenvalues EBANDS = -2413.24281487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.87170360 eV
energy without entropy = -410.88514438 energy(sigma->0) = -410.87618386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15846
total energy-change (2. order) :-0.1583043E+01 (-0.1468181E-01)
number of electron 674.0000013 magnetization 6.0292669
augmentation part 199.9600487 magnetization 4.9168928
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.036390 electrons x Angstroem
Tr[quadrupol] -14424.271737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -0.200038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46063E+00 rms(broyden)= 0.46062E+00
rms(prec ) = 0.47029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
14.5364 2.8124 2.8124 2.1017 1.9102 1.9102 0.8938 0.8938 1.0772 1.0772
0.7427 0.7427 0.5560 0.5560 0.6309 0.6309 0.5377 0.5377 0.4795 0.1229
0.3365 0.3308 0.3308 0.2964 0.2549 0.2497 0.2391 0.2012 0.1929 0.1857
0.1584 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45219438
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403217.71212210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95230204
PAW double counting = 61677.97398926 -60054.47818337
entropy T*S EENTRO = 0.01308857
eigenvalues EBANDS = -2411.70483320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45474683 eV
energy without entropy = -412.46783540 energy(sigma->0) = -412.45910969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14274
total energy-change (2. order) :-0.8705145E+00 (-0.6571974E-02)
number of electron 674.0000013 magnetization 4.9852712
augmentation part 199.9886332 magnetization 4.0564422
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.094743 electrons x Angstroem
Tr[quadrupol] -14425.362907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction -4.478274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36934E+00 rms(broyden)= 0.36934E+00
rms(prec ) = 0.38750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
16.6607 2.7590 2.7590 2.0363 2.0363 1.7652 1.2246 1.2246 0.8928 0.8928
0.7671 0.7671 0.6618 0.6618 0.5539 0.5539 0.5494 0.5494 0.5366 0.4349
0.1229 0.3377 0.3377 0.2942 0.2942 0.2561 0.2476 0.2368 0.2012 0.1930
0.1857 0.1584 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17373402
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403223.21876231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98735544
PAW double counting = 61711.26187297 -60088.33020570
entropy T*S EENTRO = 0.01044569
eigenvalues EBANDS = -2401.25851905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.32526137 eV
energy without entropy = -413.33570706 energy(sigma->0) = -413.32874326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12324
total energy-change (2. order) :-0.2588536E+00 (-0.2122255E-02)
number of electron 674.0000013 magnetization 4.1988052
augmentation part 200.0221700 magnetization 3.4491083
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.102615 electrons x Angstroem
Tr[quadrupol] -14425.574429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000308 eV
added-field ion interaction -6.993481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30567E+00 rms(broyden)= 0.30567E+00
rms(prec ) = 0.31877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
18.6440 2.6259 2.6259 2.2641 2.2641 1.5580 1.3482 1.3482 0.8783 0.8783
0.7864 0.7864 0.7113 0.7113 0.5523 0.5523 0.6260 0.5425 0.5425 0.4689
0.1229 0.3372 0.3312 0.3312 0.2984 0.2691 0.2537 0.2466 0.2298 0.2012
0.1930 0.1857 0.1584 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.65848172
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403220.06875048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56960323
PAW double counting = 61740.74009837 -60118.36765135
entropy T*S EENTRO = 0.00899513
eigenvalues EBANDS = -2401.17370915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58411494 eV
energy without entropy = -413.59311008 energy(sigma->0) = -413.58711332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12112
total energy-change (2. order) :-0.2810049E+00 (-0.1736495E-02)
number of electron 674.0000013 magnetization 3.3691840
augmentation part 200.0589508 magnetization 2.7395514
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.131709 electrons x Angstroem
Tr[quadrupol] -14425.612911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000507 eV
added-field ion interaction -9.762315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25950E+00 rms(broyden)= 0.25950E+00
rms(prec ) = 0.27089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
20.0097 2.5053 2.5053 2.4022 2.4022 1.5806 1.4143 1.4143 0.8694 0.8694
0.7994 0.7994 0.7594 0.7594 0.6484 0.5524 0.5524 0.5347 0.5347 0.4762
0.3991 0.1229 0.3357 0.3357 0.2974 0.2974 0.2555 0.2475 0.2348 0.2012
0.1929 0.1584 0.1861 0.1836 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.88944796
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403212.22204824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16232491
PAW double counting = 61771.93691224 -60149.99221651
entropy T*S EENTRO = 0.00614077
eigenvalues EBANDS = -2405.69449854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86511982 eV
energy without entropy = -413.87126060 energy(sigma->0) = -413.86716675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.2122094E+00 (-0.1000520E-02)
number of electron 674.0000013 magnetization 2.3096113
augmentation part 200.0726574 magnetization 1.8366206
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.153930 electrons x Angstroem
Tr[quadrupol] -14425.648951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000693 eV
added-field ion interaction -11.868540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19584E+00 rms(broyden)= 0.19584E+00
rms(prec ) = 0.20308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
21.4266 2.3826 2.3826 2.4905 2.4905 1.6335 1.5784 1.5784 0.8587 0.8587
0.9151 0.9151 0.7387 0.7387 0.5536 0.5536 0.5274 0.5274 0.5814 0.5814
0.5352 0.1229 0.3332 0.3332 0.3338 0.2971 0.2737 0.2548 0.2470 0.2384
0.2012 0.1930 0.1857 0.1584 0.1735 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.78303751
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403206.37510613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86272724
PAW double counting = 61787.29985803 -60165.55619299
entropy T*S EENTRO = 0.00433958
eigenvalues EBANDS = -2409.14481001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07732919 eV
energy without entropy = -414.08166877 energy(sigma->0) = -414.07877572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10893
total energy-change (2. order) :-0.2651136E+00 (-0.8232923E-03)
number of electron 674.0000013 magnetization 1.4547350
augmentation part 200.0870243 magnetization 1.2009406
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.147587 electrons x Angstroem
Tr[quadrupol] -14425.644796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000637 eV
added-field ion interaction -10.939147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17021E+00 rms(broyden)= 0.17021E+00
rms(prec ) = 0.18815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
22.1771 2.7180 2.7180 2.3262 2.3262 1.6361 1.5727 1.5727 0.8551 0.8551
0.9654 0.9654 0.7493 0.7493 0.5541 0.5541 0.6363 0.6363 0.5237 0.5237
0.5482 0.1229 0.3688 0.3309 0.3309 0.2996 0.2996 0.2843 0.2545 0.2476
0.2340 0.2012 0.1930 0.1857 0.1584 0.1728 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.71248713
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403196.33020769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52340766
PAW double counting = 61797.09201038 -60175.46843375
entropy T*S EENTRO = 0.00216340
eigenvalues EBANDS = -2419.92268754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34244283 eV
energy without entropy = -414.34460623 energy(sigma->0) = -414.34316396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10941
total energy-change (2. order) :-0.1793414E+00 (-0.7262658E-03)
number of electron 674.0000013 magnetization 0.9868413
augmentation part 200.1053918 magnetization 0.9067966
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.130987 electrons x Angstroem
Tr[quadrupol] -14425.377872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000502 eV
added-field ion interaction -9.317939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13497E+00 rms(broyden)= 0.13497E+00
rms(prec ) = 0.15320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
22.6585 2.9591 2.9591 2.3234 2.3234 1.7596 1.5763 1.5763 0.8555 0.8555
0.9534 0.9534 0.7649 0.7649 0.7079 0.7079 0.5536 0.5536 0.6153 0.5282
0.5282 0.1229 0.4018 0.3611 0.3478 0.3478 0.3107 0.2973 0.2635 0.2538
0.2473 0.2371 0.2012 0.1930 0.1857 0.1584 0.1725 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.33382955
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403182.28621689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26483871
PAW double counting = 61817.12168816 -60195.65900324
entropy T*S EENTRO = 0.00076334
eigenvalues EBANDS = -2435.34650145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52178423 eV
energy without entropy = -414.52254757 energy(sigma->0) = -414.52203868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11650
total energy-change (2. order) :-0.2836725E+00 (-0.1064358E-02)
number of electron 674.0000013 magnetization 1.0470942
augmentation part 200.1282138 magnetization 1.0523970
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.116460 electrons x Angstroem
Tr[quadrupol] -14424.770482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -4.809842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84316E-01 rms(broyden)= 0.84314E-01
rms(prec ) = 0.89463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
22.9544 3.1348 3.1348 2.3258 2.3258 2.0027 1.6454 1.6454 0.8573 0.8573
1.0422 1.0422 0.7620 0.7620 0.7442 0.7442 0.6542 0.5533 0.5533 0.5370
0.5370 0.4616 0.4616 0.1229 0.3400 0.3400 0.3332 0.2970 0.2846 0.2567
0.2525 0.2474 0.2346 0.2012 0.1930 0.1857 0.1584 0.1725 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.84203193
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403157.63364375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88476789
PAW double counting = 61847.38544928 -60226.05882848
entropy T*S EENTRO = 0.00034908
eigenvalues EBANDS = -2464.27440027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80545674 eV
energy without entropy = -414.80580583 energy(sigma->0) = -414.80557310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.2641515E+00 (-0.1091522E-02)
number of electron 674.0000013 magnetization 1.1878737
augmentation part 200.1510340 magnetization 1.1663734
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.036675 electrons x Angstroem
Tr[quadrupol] -14423.541064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -1.733553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68971E-01 rms(broyden)= 0.68967E-01
rms(prec ) = 0.80413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
23.0574 3.3375 3.3375 2.3199 2.3199 2.0530 1.6123 1.6123 1.1038 1.1038
0.8578 0.8578 0.7583 0.7583 0.7525 0.7525 0.5534 0.5534 0.6099 0.6099
0.5291 0.5291 0.4948 0.1229 0.3772 0.3342 0.3342 0.3195 0.2961 0.2922
0.2550 0.2513 0.2463 0.2366 0.2012 0.1930 0.1857 0.1584 0.1725 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.91867878
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403126.07304072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53016774
PAW double counting = 61868.45935267 -60247.14648708
entropy T*S EENTRO = 0.00053885
eigenvalues EBANDS = -2498.80763607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06960825 eV
energy without entropy = -415.07014710 energy(sigma->0) = -415.06978787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) :-0.7030066E-01 (-0.8242845E-03)
number of electron 674.0000013 magnetization 0.9151342
augmentation part 200.1711725 magnetization 0.8439674
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.033813 electrons x Angstroem
Tr[quadrupol] -14422.418104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.699162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55468E-01 rms(broyden)= 0.55465E-01
rms(prec ) = 0.62086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
23.3980 3.4282 3.4282 2.3254 2.3254 2.0495 1.6404 1.6404 0.8577 0.8577
1.1008 1.1008 0.8172 0.8172 0.7522 0.7522 0.5536 0.5536 0.6607 0.6266
0.6266 0.5256 0.5256 0.4482 0.1229 0.3330 0.3330 0.3413 0.3230 0.2955
0.2784 0.2550 0.2504 0.2466 0.2351 0.2012 0.1930 0.1857 0.1584 0.1725
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.35139986
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403098.20294480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37511911
PAW double counting = 61882.04942566 -60260.79504799
entropy T*S EENTRO = 0.00014981
eigenvalues EBANDS = -2529.96682814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13990891 eV
energy without entropy = -415.14005872 energy(sigma->0) = -415.13995885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10765
total energy-change (2. order) :-0.5240545E-01 (-0.3062347E-03)
number of electron 674.0000013 magnetization -0.1717698
augmentation part 200.1811553 magnetization -0.2046712
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.060865 electrons x Angstroem
Tr[quadrupol] -14421.812669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 2.876944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41531E-01 rms(broyden)= 0.41529E-01
rms(prec ) = 0.42678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
24.0467 3.7620 3.7620 2.3402 2.3402 2.3936 1.6650 1.6650 1.2369 1.2369
0.8573 0.8573 0.8891 0.8891 0.7563 0.7563 0.7763 0.6817 0.6817 0.5535
0.5535 0.5341 0.5341 0.4945 0.1229 0.3625 0.3487 0.3487 0.3399 0.3043
0.2980 0.2791 0.2551 0.2494 0.2465 0.2356 0.2012 0.1930 0.1857 0.1584
0.1725 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.52910679
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403083.76040989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27469352
PAW double counting = 61882.70799521 -60261.49442265
entropy T*S EENTRO = -0.00018980
eigenvalues EBANDS = -2545.49790511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19231435 eV
energy without entropy = -415.19212455 energy(sigma->0) = -415.19225109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12722
total energy-change (2. order) :-0.6668954E-01 (-0.1372978E-02)
number of electron 674.0000013 magnetization -0.2058433
augmentation part 200.2049559 magnetization -0.0530988
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.135718 electrons x Angstroem
Tr[quadrupol] -14420.322759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000539 eV
added-field ion interaction 5.200260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48145E-01 rms(broyden)= 0.48142E-01
rms(prec ) = 0.50110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
23.9805 4.8399 3.4415 2.6039 2.3358 2.3358 1.5851 1.5851 1.3361 1.3361
0.8573 0.8573 1.0602 0.8586 0.8586 0.7522 0.7522 0.6504 0.6504 0.5535
0.5535 0.5896 0.5313 0.5313 0.4732 0.1229 0.3768 0.3396 0.3396 0.3326
0.2991 0.2951 0.2750 0.2552 0.2493 0.2463 0.2354 0.2012 0.1930 0.1857
0.1584 0.1725 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.85199225
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403048.91005190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10957748
PAW double counting = 61878.68237086 -60257.47782569
entropy T*S EENTRO = 0.00034962
eigenvalues EBANDS = -2582.56423409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25900390 eV
energy without entropy = -415.25935352 energy(sigma->0) = -415.25912044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11495
total energy-change (2. order) :-0.4417474E-01 (-0.5088963E-03)
number of electron 674.0000013 magnetization 0.0440286
augmentation part 200.2116571 magnetization 0.1778835
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.177285 electrons x Angstroem
Tr[quadrupol] -14419.314461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000919 eV
added-field ion interaction 4.677175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48274E-01 rms(broyden)= 0.48273E-01
rms(prec ) = 0.50148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
23.8215 6.6926 2.8285 2.8285 2.3319 2.3319 1.9777 1.5392 1.5392 1.1567
1.1567 0.8573 0.8573 0.9098 0.9098 0.7545 0.7545 0.7135 0.7135 0.5535
0.5535 0.5908 0.5322 0.5322 0.4861 0.4062 0.1229 0.3358 0.3358 0.3379
0.3213 0.2960 0.2960 0.2726 0.2549 0.2494 0.2463 0.2354 0.2012 0.1930
0.1857 0.1584 0.1725 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.32852681
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403029.32725007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02542122
PAW double counting = 61891.12399090 -60269.95388421
entropy T*S EENTRO = 0.00027664
eigenvalues EBANDS = -2601.54907752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30317864 eV
energy without entropy = -415.30345528 energy(sigma->0) = -415.30327085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11749
total energy-change (2. order) :-0.7612725E-01 (-0.5898583E-03)
number of electron 674.0000013 magnetization -0.1463996
augmentation part 200.2092453 magnetization -0.0941603
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.197742 electrons x Angstroem
Tr[quadrupol] -14418.501262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001144 eV
added-field ion interaction 4.036904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45638E-01 rms(broyden)= 0.45638E-01
rms(prec ) = 0.47945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
23.9624 5.6259 3.0139 2.3809 2.3809 2.0114 1.5921 1.5921 0.8396 0.8396
0.9050 0.9050 0.9415 0.8794 0.8794 0.6271 0.6271 0.6392 0.5302 0.5302
0.5086 0.5086 0.3528 0.3528 0.3521 0.3030 0.1608 0.1668 0.1668 0.1746
0.1931 0.1931 0.2029 0.2815 0.2368 0.2673 0.2471 0.2471 0.2562 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.68803050
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403015.46300382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93299816
PAW double counting = 61903.87510238 -60282.72715662
entropy T*S EENTRO = -0.00004565
eigenvalues EBANDS = -2614.73404841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37930588 eV
energy without entropy = -415.37926023 energy(sigma->0) = -415.37929067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11437
total energy-change (2. order) :-0.1632891E-01 (-0.3575925E-03)
number of electron 674.0000013 magnetization -0.0303965
augmentation part 200.1902819 magnetization 0.0500840
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.141872 electrons x Angstroem
Tr[quadrupol] -14419.083082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000589 eV
added-field ion interaction 3.319608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30788E-01 rms(broyden)= 0.30784E-01
rms(prec ) = 0.32826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
23.6606 6.7097 3.0151 2.3531 2.3531 1.9755 1.5408 1.5408 0.8509 0.8509
1.1876 0.9514 0.9514 0.8843 0.8282 0.8282 0.6240 0.6240 0.5391 0.5391
0.4986 0.4986 0.4072 0.3499 0.3420 0.3420 0.2993 0.1606 0.1680 0.1680
0.1750 0.1964 0.1964 0.2045 0.2779 0.2384 0.2454 0.2454 0.2572 0.2495
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.97129048
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403031.22889445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97491779
PAW double counting = 61885.26853524 -60264.02130809
entropy T*S EENTRO = 0.00045817
eigenvalues EBANDS = -2598.40945153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39563480 eV
energy without entropy = -415.39609297 energy(sigma->0) = -415.39578752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10772
total energy-change (2. order) :-0.3578229E-01 (-0.1445557E-03)
number of electron 674.0000013 magnetization 0.2907950
augmentation part 200.1841435 magnetization 0.3332820
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.143209 electrons x Angstroem
Tr[quadrupol] -14418.906376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction 3.350900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23999E-01 rms(broyden)= 0.23998E-01
rms(prec ) = 0.24677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
23.0478 8.1678 3.0159 2.2990 2.2990 1.9535 1.9535 1.4343 1.4343 0.8632
0.8632 0.9678 0.9678 0.9114 0.8504 0.8504 0.6778 0.6778 0.5685 0.5685
0.5701 0.5131 0.4266 0.1251 0.3499 0.3417 0.3417 0.3288 0.2988 0.2988
0.1610 0.1680 0.1729 0.1829 0.1916 0.2015 0.2755 0.2595 0.2365 0.2487
0.2487 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.00257091
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403028.90475467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94695239
PAW double counting = 61890.26016507 -60269.01204609
entropy T*S EENTRO = 0.00035430
eigenvalues EBANDS = -2600.77347659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43141709 eV
energy without entropy = -415.43177139 energy(sigma->0) = -415.43153519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.3934394E-01 (-0.1849640E-03)
number of electron 674.0000013 magnetization 0.4005712
augmentation part 200.1781596 magnetization 0.3635392
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.137964 electrons x Angstroem
Tr[quadrupol] -14418.789869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000557 eV
added-field ion interaction 4.051445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20443E-01 rms(broyden)= 0.20443E-01
rms(prec ) = 0.21242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4407
22.9018 8.8573 3.0017 2.3107 2.3107 2.1624 1.6849 1.6849 0.8619 0.8619
1.2029 1.2029 1.0235 1.0235 0.8710 0.8710 0.6971 0.6971 0.5606 0.5606
0.5807 0.4832 0.4359 0.4268 0.1391 0.3514 0.3514 0.3499 0.3178 0.1602
0.1677 0.1728 0.1908 0.1908 0.2010 0.2862 0.2862 0.2751 0.2379 0.2574
0.2473 0.2473 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.70315952
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403027.40815302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91904976
PAW double counting = 61896.02627105 -60274.77877026
entropy T*S EENTRO = 0.00019630
eigenvalues EBANDS = -2602.98133195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47076102 eV
energy without entropy = -415.47095732 energy(sigma->0) = -415.47082646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.4219202E-01 (-0.7730587E-04)
number of electron 674.0000013 magnetization 0.2226363
augmentation part 200.1794774 magnetization 0.1555197
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.130712 electrons x Angstroem
Tr[quadrupol] -14418.738134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000500 eV
added-field ion interaction 4.228477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20894E-01 rms(broyden)= 0.20894E-01
rms(prec ) = 0.21885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
23.1589 9.7581 2.3008 2.3008 2.7253 2.7253 1.9787 1.9787 1.2597 1.2597
0.8755 0.8755 1.0191 1.0191 0.8573 0.8573 0.7555 0.6635 0.6635 0.5512
0.5512 0.5737 0.5355 0.4276 0.3896 0.3434 0.3434 0.3477 0.1472 0.1580
0.1675 0.1728 0.1933 0.1933 0.2006 0.3059 0.2870 0.2870 0.2727 0.2369
0.2571 0.2478 0.2478 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.88024794
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403026.50220075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87883409
PAW double counting = 61895.04676569 -60273.79915189
entropy T*S EENTRO = 0.00026663
eigenvalues EBANDS = -2604.06653234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51295305 eV
energy without entropy = -415.51321968 energy(sigma->0) = -415.51304192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.6800037E-01 (-0.8538822E-04)
number of electron 674.0000013 magnetization 0.1238233
augmentation part 200.1830446 magnetization 0.0876295
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.122335 electrons x Angstroem
Tr[quadrupol] -14418.694191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction 3.957463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14679E-01 rms(broyden)= 0.14679E-01
rms(prec ) = 0.15598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
14.0977 8.5003 2.8041 2.2443 2.2443 2.0261 1.9287 0.8876 0.8876 1.0264
1.0264 1.0764 0.8935 0.8935 0.7108 0.7108 0.5595 0.5595 0.5594 0.4433
0.4433 0.4171 0.1265 0.3866 0.3485 0.1601 0.1674 0.1728 0.1874 0.1932
0.3286 0.3093 0.3093 0.2894 0.2742 0.2271 0.2357 0.2498 0.2498 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.60929626
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403025.54296742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80783902
PAW double counting = 61889.53650287 -60268.28104064
entropy T*S EENTRO = 0.00023214
eigenvalues EBANDS = -2604.75963325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58095342 eV
energy without entropy = -415.58118556 energy(sigma->0) = -415.58103080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.1409950E-01 (-0.1891804E-04)
number of electron 674.0000013 magnetization 0.1203105
augmentation part 200.1831314 magnetization 0.1028859
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.118443 electrons x Angstroem
Tr[quadrupol] -14418.730661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction 4.184962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10991E-01 rms(broyden)= 0.10990E-01
rms(prec ) = 0.12319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
14.0016 9.2017 2.9647 2.2181 2.2181 2.0993 1.8968 0.9038 0.9038 1.0646
1.0646 1.0349 0.9339 0.9339 0.7232 0.7232 0.6248 0.6248 0.5573 0.4279
0.4279 0.4203 0.4203 0.1273 0.3631 0.3407 0.3209 0.3209 0.1592 0.3057
0.1674 0.1728 0.1871 0.1935 0.2843 0.2733 0.2273 0.2353 0.2494 0.2494
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.83682294
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403026.48783946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79921324
PAW double counting = 61885.58548085 -60264.31881062
entropy T*S EENTRO = 0.00025856
eigenvalues EBANDS = -2604.05899602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59505292 eV
energy without entropy = -415.59531148 energy(sigma->0) = -415.59513910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9751
total energy-change (2. order) :-0.1608194E-01 (-0.1356934E-04)
number of electron 674.0000013 magnetization 0.0704557
augmentation part 200.1804371 magnetization 0.0517051
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.114215 electrons x Angstroem
Tr[quadrupol] -14418.742944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction 4.035559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84646E-02 rms(broyden)= 0.84644E-02
rms(prec ) = 0.94664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
14.2712 9.9963 3.1766 2.1825 2.1825 2.1425 1.8952 0.9082 0.9082 1.1689
1.1689 1.1288 0.9689 0.9689 0.7627 0.7627 0.6739 0.6739 0.5704 0.5056
0.4398 0.4398 0.4162 0.1273 0.3850 0.3566 0.1590 0.3354 0.1674 0.1728
0.3183 0.3061 0.2963 0.1872 0.1935 0.2269 0.2745 0.2641 0.2353 0.2494
0.2494 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.68744835
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403027.29149038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78814414
PAW double counting = 61885.57046237 -60264.30021371
entropy T*S EENTRO = 0.00022097
eigenvalues EBANDS = -2603.11452418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61113486 eV
energy without entropy = -415.61135583 energy(sigma->0) = -415.61120852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) :-0.8795424E-02 (-0.1049073E-04)
number of electron 674.0000013 magnetization -0.0010024
augmentation part 200.1792709 magnetization -0.0111734
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.109789 electrons x Angstroem
Tr[quadrupol] -14418.756607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction 3.551631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55938E-02 rms(broyden)= 0.55935E-02
rms(prec ) = 0.60792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
14.6862 10.1658 3.5969 2.2106 2.2106 2.1956 1.9010 1.4687 0.8814 0.8814
1.1126 1.1126 0.9900 0.9900 0.7770 0.7770 0.6564 0.6317 0.6317 0.5374
0.4480 0.4480 0.1271 0.4237 0.3953 0.3953 0.3507 0.1591 0.1674 0.1728
0.1874 0.3217 0.3078 0.3078 0.2936 0.1935 0.2259 0.2744 0.2354 0.2534
0.2474 0.2474 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.20354934
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403028.25263932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78254164
PAW double counting = 61884.46829549 -60263.19558573
entropy T*S EENTRO = 0.00020930
eigenvalues EBANDS = -2601.67511859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61993028 eV
energy without entropy = -415.62013958 energy(sigma->0) = -415.62000005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8870
total energy-change (2. order) :-0.3552852E-02 (-0.6301724E-05)
number of electron 674.0000013 magnetization -0.0141173
augmentation part 200.1793369 magnetization -0.0106480
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.104542 electrons x Angstroem
Tr[quadrupol] -14418.811643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction 3.381867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26483E-02 rms(broyden)= 0.26478E-02
rms(prec ) = 0.30270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
14.6691 10.5100 4.0762 2.2134 2.2134 2.1600 2.1600 1.6757 0.8766 0.8766
1.0933 1.0933 1.0090 1.0090 0.8614 0.7754 0.7754 0.6691 0.6263 0.6263
0.5394 0.4417 0.4417 0.4167 0.4167 0.1272 0.3559 0.3468 0.1594 0.1675
0.1728 0.1867 0.1939 0.3135 0.3135 0.3062 0.2882 0.2241 0.2744 0.2353
0.2507 0.2507 0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.03381775
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403029.56880879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78113122
PAW double counting = 61882.63173677 -60261.36005072
entropy T*S EENTRO = 0.00019797
eigenvalues EBANDS = -2600.19032492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62348314 eV
energy without entropy = -415.62368110 energy(sigma->0) = -415.62354913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7670
total energy-change (2. order) :-0.1405018E-02 (-0.3018663E-05)
number of electron 674.0000013 magnetization -0.0046731
augmentation part 200.1793759 magnetization 0.0006053
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.100038 electrons x Angstroem
Tr[quadrupol] -14419.037551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction 6.817897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27647E-02 rms(broyden)= 0.27643E-02
rms(prec ) = 0.37198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
9.4046 8.9210 3.8516 2.2212 2.2212 2.1375 1.9238 1.7484 0.9458 0.9458
1.1122 1.1122 0.8753 0.7521 0.7521 0.7045 0.6173 0.6173 0.5041 0.1180
0.4044 0.4044 0.4513 0.4177 0.3954 0.1598 0.1678 0.1820 0.1724 0.2135
0.3313 0.3123 0.3123 0.2887 0.2784 0.2674 0.2366 0.2497 0.2415 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.46987492
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403030.70099136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78190880
PAW double counting = 61881.45280741 -60260.18162477
entropy T*S EENTRO = 0.00018483
eigenvalues EBANDS = -2602.49586556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62488815 eV
energy without entropy = -415.62507298 energy(sigma->0) = -415.62494976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6749
total energy-change (2. order) :-0.5565338E-03 (-0.1425564E-05)
number of electron 674.0000013 magnetization 0.0065600
augmentation part 200.1790609 magnetization 0.0089437
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.097224 electrons x Angstroem
Tr[quadrupol] -14419.141760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction 8.076454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22103E-02 rms(broyden)= 0.22099E-02
rms(prec ) = 0.27930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
9.3472 9.3472 3.9706 2.2406 2.2406 2.1768 1.8917 1.8917 0.9499 0.9499
1.1130 1.1130 0.9111 0.7430 0.7430 0.7171 0.6456 0.6456 0.1190 0.5343
0.4031 0.4031 0.4561 0.4561 0.3993 0.1593 0.1676 0.1828 0.1725 0.2133
0.3319 0.3206 0.3125 0.2910 0.2824 0.2659 0.2773 0.2352 0.2487 0.2414
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.72844852
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403031.49973323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78315865
PAW double counting = 61881.08343671 -60259.81189618
entropy T*S EENTRO = 0.00018167
eigenvalues EBANDS = -2602.95785841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62544469 eV
energy without entropy = -415.62562635 energy(sigma->0) = -415.62550524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6561
total energy-change (2. order) :-0.4509970E-03 (-0.7142813E-06)
number of electron 674.0000013 magnetization 0.0042087
augmentation part 200.1790857 magnetization 0.0038323
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.096016 electrons x Angstroem
Tr[quadrupol] -14419.175535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction 8.549076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18296E-02 rms(broyden)= 0.18292E-02
rms(prec ) = 0.23875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
9.9156 9.0067 4.0672 2.2309 2.2309 2.2163 1.9930 1.9930 0.9515 0.9515
1.1541 1.1541 1.1074 0.7890 0.7890 0.6527 0.6527 0.6803 0.6419 0.4188
0.4188 0.4546 0.4546 0.1183 0.4028 0.3678 0.3322 0.1598 0.1679 0.1725
0.1819 0.1911 0.2130 0.3134 0.2974 0.2873 0.2782 0.2681 0.2359 0.2515
0.2467 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20107691
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403031.68207200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78329563
PAW double counting = 61881.27117136 -60260.00020079
entropy T*S EENTRO = 0.00018513
eigenvalues EBANDS = -2603.24816951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62589568 eV
energy without entropy = -415.62608081 energy(sigma->0) = -415.62595739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6163
total energy-change (2. order) :-0.3615227E-03 (-0.4411194E-06)
number of electron 674.0000013 magnetization -0.0114878
augmentation part 200.1793943 magnetization -0.0120588
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.095253 electrons x Angstroem
Tr[quadrupol] -14419.203059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction 8.765351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10711E-02 rms(broyden)= 0.10704E-02
rms(prec ) = 0.11916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
10.6708 8.3673 4.2376 2.2656 2.2656 2.1669 2.1669 1.8266 1.2704 1.2704
0.9526 0.9526 1.0126 0.8617 0.8617 0.7465 0.6497 0.6497 0.6045 0.4807
0.4807 0.0807 0.4007 0.4007 0.4126 0.4052 0.3582 0.3427 0.1596 0.1671
0.1725 0.1846 0.1846 0.2128 0.3076 0.2951 0.2797 0.2797 0.2668 0.2354
0.2517 0.2465 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.41735598
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403031.91693207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78292525
PAW double counting = 61881.11582101 -60259.84479879
entropy T*S EENTRO = 0.00019245
eigenvalues EBANDS = -2603.22963863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62625721 eV
energy without entropy = -415.62644966 energy(sigma->0) = -415.62632136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6337
total energy-change (2. order) :-0.2037512E-03 (-0.3247662E-06)
number of electron 674.0000013 magnetization -0.0090693
augmentation part 200.1797406 magnetization -0.0064739
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.094255 electrons x Angstroem
Tr[quadrupol] -14419.213596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000260 eV
added-field ion interaction 8.673492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90872E-03 rms(broyden)= 0.90795E-03
rms(prec ) = 0.97002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
10.7322 8.3128 4.3187 2.2700 2.2700 2.1992 2.1992 1.8072 1.3648 1.3648
0.9652 0.9652 0.9150 0.9150 0.9333 0.8747 0.6919 0.5950 0.5950 0.5351
0.5351 0.5066 0.0941 0.3936 0.3936 0.4047 0.4047 0.1593 0.1671 0.1725
0.1837 0.1837 0.3376 0.2114 0.3109 0.3109 0.2928 0.2804 0.2711 0.2711
0.2349 0.2506 0.2465 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.32550341
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403032.12315874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78236300
PAW double counting = 61880.82482200 -60259.55412817
entropy T*S EENTRO = 0.00019468
eigenvalues EBANDS = -2602.93087472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62646096 eV
energy without entropy = -415.62665563 energy(sigma->0) = -415.62652585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) :-0.9923329E-04 (-0.1794478E-06)
number of electron 674.0000013 magnetization 0.0019555
augmentation part 200.1797922 magnetization 0.0041264
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.093248 electrons x Angstroem
Tr[quadrupol] -14419.212741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction 8.302645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64421E-03 rms(broyden)= 0.64313E-03
rms(prec ) = 0.69130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0617
9.4646 4.2502 2.5252 2.5252 2.5817 2.5817 1.8045 1.4170 1.3069 1.3069
0.9776 0.9776 0.7367 0.7367 0.8986 0.6439 0.6439 0.5332 0.5332 0.5013
0.5013 0.0926 0.4439 0.4190 0.3758 0.1609 0.1664 0.1725 0.1831 0.2144
0.3420 0.3123 0.3123 0.2944 0.2784 0.2726 0.2528 0.2392 0.2466 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.95466181
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403032.46214888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78278168
PAW double counting = 61880.88768727 -60259.61762150
entropy T*S EENTRO = 0.00020165
eigenvalues EBANDS = -2602.22093981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62656019 eV
energy without entropy = -415.62676184 energy(sigma->0) = -415.62662741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5882
total energy-change (2. order) :-0.1221037E-03 (-0.2192548E-06)
number of electron 674.0000013 magnetization 0.0046032
augmentation part 200.1796474 magnetization 0.0043194
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.092770 electrons x Angstroem
Tr[quadrupol] -14419.201981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction 7.983282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45433E-03 rms(broyden)= 0.45281E-03
rms(prec ) = 0.54527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0582
9.4965 4.2577 2.5278 2.5278 2.6794 2.6794 1.8443 1.4549 1.3485 1.3485
1.0512 1.0512 0.7644 0.7644 0.7894 0.7894 0.6490 0.4884 0.4884 0.5206
0.5206 0.0904 0.4529 0.4221 0.3775 0.1609 0.1664 0.1725 0.1825 0.2132
0.3420 0.3328 0.3132 0.3027 0.2389 0.2429 0.2462 0.2547 0.2787 0.2787
0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.63530090
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403032.61733613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78314908
PAW double counting = 61881.13155918 -60259.86173696
entropy T*S EENTRO = 0.00019877
eigenvalues EBANDS = -2601.74663471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62668230 eV
energy without entropy = -415.62688106 energy(sigma->0) = -415.62674855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.6128973E-04 (-0.1244470E-06)
number of electron 674.0000013 magnetization -0.0000798
augmentation part 200.1796838 magnetization -0.0009162
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.094215 electrons x Angstroem
Tr[quadrupol] -14418.967143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000260 eV
added-field ion interaction 3.328902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13736E-02 rms(broyden)= 0.13731E-02
rms(prec ) = 0.20087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
9.7436 4.2413 2.5823 2.5823 2.6659 2.5962 1.8500 1.4090 1.4090 1.3779
1.1299 1.1299 0.7733 0.7733 0.7955 0.7955 0.6591 0.6320 0.0388 0.4990
0.4990 0.5268 0.4791 0.4264 0.3787 0.3787 0.3516 0.3354 0.1600 0.1664
0.1722 0.1809 0.2055 0.3113 0.3009 0.2782 0.2730 0.2627 0.2358 0.2519
0.2437 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.98091291
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403032.78144453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78346386
PAW double counting = 61881.20925810 -60259.93970368
entropy T*S EENTRO = 0.00020754
eigenvalues EBANDS = -2596.92825537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62674358 eV
energy without entropy = -415.62695113 energy(sigma->0) = -415.62681277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3015
total energy-change (2. order) :-0.4198513E-04 (-0.3517439E-07)
number of electron 674.0000013 magnetization -0.0011171
augmentation part 200.1797190 magnetization -0.0008710
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.094788 electrons x Angstroem
Tr[quadrupol] -14418.840070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction 0.803862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13640E-02 rms(broyden)= 0.13635E-02
rms(prec ) = 0.20345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
9.9196 4.2436 2.6108 2.6108 2.7099 2.4836 1.8508 1.5359 1.5359 1.1787
1.1787 1.2377 0.8092 0.8092 0.8028 0.8028 0.6760 0.6760 0.0372 0.5356
0.5356 0.5075 0.5075 0.4042 0.4042 0.4284 0.1592 0.1666 0.1725 0.1809
0.2048 0.3547 0.3456 0.3245 0.3121 0.2997 0.2273 0.2782 0.2734 0.2528
0.2528 0.2437 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.45586997
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403032.80385861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78336170
PAW double counting = 61881.16796499 -60259.89850493
entropy T*S EENTRO = 0.00020755
eigenvalues EBANDS = -2594.38064382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62678557 eV
energy without entropy = -415.62699312 energy(sigma->0) = -415.62685475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2357
total energy-change (2. order) :-0.1142736E-04 (-0.5621635E-08)
number of electron 674.0000013 magnetization -0.0018397
augmentation part 200.1797153 magnetization -0.0013649
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.094712 electrons x Angstroem
Tr[quadrupol] -14418.783835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction -0.327120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85580E-03 rms(broyden)= 0.85499E-03
rms(prec ) = 0.12718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0581
10.1279 4.3012 2.6232 2.6232 2.5887 2.5887 1.8497 1.6730 1.6730 1.2004
1.2004 1.0805 1.0805 0.8238 0.8238 0.7429 0.7429 0.7109 0.0273 0.5398
0.5398 0.5560 0.5005 0.5005 0.4054 0.4054 0.4070 0.1623 0.1665 0.1720
0.1798 0.1798 0.3548 0.3458 0.2083 0.3130 0.3130 0.2933 0.2777 0.2733
0.2372 0.2512 0.2444 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32488823
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403032.81289053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78332680
PAW double counting = 61881.16565332 -60259.89626802
entropy T*S EENTRO = 0.00020496
eigenvalues EBANDS = -2593.24052935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62679700 eV
energy without entropy = -415.62700196 energy(sigma->0) = -415.62686532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3980
total energy-change (2. order) :-0.6989642E-04 (-0.1008976E-06)
number of electron 674.0000013 magnetization -0.0025523
augmentation part 200.1796519 magnetization -0.0020371
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.093560 electrons x Angstroem
Tr[quadrupol] -14418.761899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -0.881438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65124E-03 rms(broyden)= 0.65004E-03
rms(prec ) = 0.92945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0002
9.3364 3.9799 3.1587 2.2613 1.9586 1.9586 1.6421 1.3904 0.9505 0.9505
1.0491 0.8755 0.8435 0.5815 0.5815 0.0178 0.7032 0.6711 0.6320 0.5620
0.4909 0.4909 0.4003 0.4003 0.3685 0.1672 0.1723 0.1812 0.1877 0.2045
0.3260 0.3260 0.3084 0.3084 0.2444 0.2461 0.2542 0.2870 0.2667 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77057699
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403032.92927177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78344260
PAW double counting = 61881.12341830 -60259.85395978
entropy T*S EENTRO = 0.00019657
eigenvalues EBANDS = -2592.57008739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62686689 eV
energy without entropy = -415.62706346 energy(sigma->0) = -415.62693242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.4827534E-04 (-0.7416657E-07)
number of electron 674.0000013 magnetization -0.0014362
augmentation part 200.1796331 magnetization -0.0008185
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.092806 electrons x Angstroem
Tr[quadrupol] -14418.767055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction -0.874327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10195E-02 rms(broyden)= 0.10188E-02
rms(prec ) = 0.14984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0096
9.3474 4.1452 3.5033 2.1093 2.1093 2.0916 1.6353 1.3076 1.3076 1.0590
0.8720 0.8720 0.8711 0.5961 0.5961 0.0158 0.7074 0.6541 0.6541 0.5890
0.5284 0.5284 0.4081 0.4081 0.3792 0.3792 0.1673 0.1753 0.1731 0.1868
0.2000 0.3183 0.3183 0.3073 0.3073 0.2846 0.2734 0.2454 0.2454 0.2633
0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77769206
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403033.01557219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78350711
PAW double counting = 61881.09708674 -60259.82744433
entropy T*S EENTRO = 0.00019540
eigenvalues EBANDS = -2592.49119753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62691517 eV
energy without entropy = -415.62711056 energy(sigma->0) = -415.62698030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2817
total energy-change (2. order) :-0.2306423E-04 (-0.2441394E-07)
number of electron 674.0000013 magnetization -0.0003623
augmentation part 200.1796175 magnetization 0.0000228
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.092347 electrons x Angstroem
Tr[quadrupol] -14418.772663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction -0.870009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89499E-03 rms(broyden)= 0.89422E-03
rms(prec ) = 0.13279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
9.3514 4.7416 3.6374 2.2123 2.2123 1.9826 1.6668 1.5882 1.2871 1.0696
0.8924 0.8924 0.8619 0.5954 0.5954 0.7333 0.7333 0.0166 0.6633 0.6465
0.5697 0.4704 0.4704 0.4067 0.4067 0.3776 0.1674 0.1722 0.1852 0.1784
0.2000 0.3320 0.3183 0.3183 0.3053 0.3053 0.2453 0.2453 0.2817 0.2554
0.2625 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78201270
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403033.12106132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78373876
PAW double counting = 61881.07889048 -60259.80923575
entropy T*S EENTRO = 0.00019577
eigenvalues EBANDS = -2592.39029647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62693823 eV
energy without entropy = -415.62713400 energy(sigma->0) = -415.62700349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.1238731E-04 (-0.1518542E-07)
number of electron 674.0000013 magnetization -0.0000762
augmentation part 200.1796195 magnetization 0.0000997
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.092132 electrons x Angstroem
Tr[quadrupol] -14418.790598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction -0.593097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47919E-03 rms(broyden)= 0.47775E-03
rms(prec ) = 0.70757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
9.4908 4.9598 3.6668 2.5256 2.5256 1.8643 1.8643 1.5509 1.2828 1.2828
0.9026 0.9026 0.9542 0.8589 0.5865 0.5865 0.7255 0.6782 0.6782 0.0128
0.5927 0.4966 0.4710 0.4710 0.4107 0.3800 0.3800 0.1673 0.1722 0.1853
0.1797 0.2004 0.3196 0.3196 0.3073 0.3040 0.2452 0.2452 0.2835 0.2835
0.2553 0.2601 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05892555
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403033.19520990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78391316
PAW double counting = 61881.06605204 -60259.79644993
entropy T*S EENTRO = 0.00019908
eigenvalues EBANDS = -2592.59319821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62695062 eV
energy without entropy = -415.62714970 energy(sigma->0) = -415.62701698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2673
total energy-change (2. order) :-0.1588089E-04 (-0.2176782E-07)
number of electron 674.0000013 magnetization 0.0007094
augmentation part 200.1796263 magnetization 0.0008134
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.091698 electrons x Angstroem
Tr[quadrupol] -14418.807973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction -0.316712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41269E-03 rms(broyden)= 0.41103E-03
rms(prec ) = 0.60648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0633
9.7043 5.5055 3.6684 2.5982 2.5982 1.8963 1.8963 1.5310 1.3866 1.3866
0.9029 0.9029 0.9709 0.8530 0.0127 0.5712 0.5712 0.7390 0.6795 0.6552
0.6552 0.5541 0.4996 0.4996 0.4148 0.3918 0.3918 0.3610 0.1673 0.1721
0.1792 0.1854 0.1996 0.3154 0.3154 0.3092 0.3037 0.2449 0.2449 0.2837
0.2798 0.2552 0.2694 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33531331
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403033.25017523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78399943
PAW double counting = 61881.05457795 -60259.78507736
entropy T*S EENTRO = 0.00019915
eigenvalues EBANDS = -2592.81462134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62696650 eV
energy without entropy = -415.62716565 energy(sigma->0) = -415.62703288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2470
total energy-change (2. order) :-0.4939116E-05 (-0.1594048E-07)
number of electron 674.0000013 magnetization 0.0007094
augmentation part 200.1796263 magnetization 0.0008134
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.091477 electrons x Angstroem
Tr[quadrupol] -14418.823945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction -0.043015 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60901097
Ewald energy TEWEN = 353179.09818427
-Hartree energ DENC = -403033.28628063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78406830
PAW double counting = 61881.05162588 -60259.78217599
entropy T*S EENTRO = 0.00019996
eigenvalues EBANDS = -2593.05223751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62697144 eV
energy without entropy = -415.62717140 energy(sigma->0) = -415.62703809
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9486 2 -73.9451 3 -73.9513 4 -73.9412 5 -73.9451
6 -73.9335 7 -73.9460 8 -73.9416 9 -73.9432 10 -73.9436
11 -73.9494 12 -73.9471 13 -73.9411 14 -73.9438 15 -73.9448
16 -73.9381 17 -74.4725 18 -74.4627 19 -74.4693 20 -74.4574
21 -74.4631 22 -74.4606 23 -74.4553 24 -74.4633 25 -74.4662
26 -74.4649 27 -74.4580 28 -74.4603 29 -74.4743 30 -74.4759
31 -74.4541 32 -74.4759 33 -74.4714 34 -74.4463 35 -74.4947
36 -74.4696 37 -74.4517 38 -74.4623 39 -74.4606 40 -74.4680
41 -74.4519 42 -74.4570 43 -74.4513 44 -74.4527 45 -74.4420
46 -74.4633 47 -74.4772 48 -74.4510 49 -73.9984 50 -73.9248
51 -74.0109 52 -73.9222 53 -73.9380 54 -73.9471 55 -73.9381
56 -73.9619 57 -73.9323 58 -73.9354 59 -73.9498 60 -73.9416
61 -73.9638 62 -73.9323 63 -73.9634 64 -73.9627 65 -40.6428
66 -40.0983 67 -40.3015 68 -40.5442 69 -77.7610 70 -76.6482
71 -76.0818 72 -76.3084 73 -94.4389
E-fermi : -0.2887 XC(G=0): -5.1531 alpha+bet : -5.3839
Fermi energy: -0.2886577238
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0893 1.00000
2 -21.5135 1.00000
3 -21.3154 1.00000
4 -20.6984 1.00000
5 -10.4845 1.00000
6 -9.9013 1.00000
7 -9.8084 1.00000
8 -9.1977 1.00000
9 -8.5369 1.00000
10 -8.0760 1.00000
11 -8.0644 1.00000
12 -8.0629 1.00000
13 -8.0594 1.00000
14 -8.0583 1.00000
15 -8.0563 1.00000
16 -7.8172 1.00000
17 -7.4094 1.00000
18 -7.3715 1.00000
19 -7.1329 1.00000
20 -7.1307 1.00000
21 -7.1293 1.00000
22 -6.9912 1.00000
23 -6.9886 1.00000
24 -6.9867 1.00000
25 -6.9779 1.00000
26 -6.9713 1.00000
27 -6.9646 1.00000
28 -6.9613 1.00000
29 -6.9588 1.00000
30 -6.9561 1.00000
31 -6.5441 1.00000
32 -6.5263 1.00000
33 -6.5254 1.00000
34 -6.4327 1.00000
35 -6.4119 1.00000
36 -6.2332 1.00000
37 -6.2246 1.00000
38 -6.2221 1.00000
39 -6.2205 1.00000
40 -6.2189 1.00000
41 -6.2178 1.00000
42 -6.2158 1.00000
43 -6.2157 1.00000
44 -6.2135 1.00000
45 -6.2117 1.00000
46 -6.2110 1.00000
47 -6.2074 1.00000
48 -6.2065 1.00000
49 -6.2052 1.00000
50 -6.2035 1.00000
51 -6.1193 1.00000
52 -6.1148 1.00000
53 -6.1092 1.00000
54 -6.0738 1.00000
55 -6.0646 1.00000
56 -6.0574 1.00000
57 -6.0534 1.00000
58 -6.0530 1.00000
59 -6.0501 1.00000
60 -5.9445 1.00000
61 -5.8921 1.00000
62 -5.8603 1.00000
63 -5.8572 1.00000
64 -5.8527 1.00000
65 -5.8504 1.00000
66 -5.8417 1.00000
67 -5.7381 1.00000
68 -5.7350 1.00000
69 -5.7339 1.00000
70 -5.7332 1.00000
71 -5.7300 1.00000
72 -5.7263 1.00000
73 -5.5024 1.00000
74 -5.3862 1.00000
75 -5.3840 1.00000
76 -5.3818 1.00000
77 -5.3792 1.00000
78 -5.3776 1.00000
79 -5.3659 1.00000
80 -5.2862 1.00000
81 -5.2794 1.00000
82 -5.2725 1.00000
83 -5.2316 1.00000
84 -5.2235 1.00000
85 -5.2218 1.00000
86 -5.2189 1.00000
87 -5.2141 1.00000
88 -5.1869 1.00000
89 -5.1832 1.00000
90 -5.1798 1.00000
91 -5.1790 1.00000
92 -5.1772 1.00000
93 -5.1749 1.00000
94 -5.1598 1.00000
95 -4.7850 1.00000
96 -4.7789 1.00000
97 -4.7679 1.00000
98 -4.7626 1.00000
99 -4.7598 1.00000
100 -4.7565 1.00000
101 -4.7208 1.00000
102 -4.7201 1.00000
103 -4.7173 1.00000
104 -4.7137 1.00000
105 -4.7126 1.00000
106 -4.7101 1.00000
107 -4.7075 1.00000
108 -4.7052 1.00000
109 -4.7045 1.00000
110 -4.7023 1.00000
111 -4.6965 1.00000
112 -4.6909 1.00000
113 -4.5856 1.00000
114 -4.5783 1.00000
115 -4.5769 1.00000
116 -4.5747 1.00000
117 -4.5711 1.00000
118 -4.5645 1.00000
119 -4.3595 1.00000
120 -4.3088 1.00000
121 -4.2923 1.00000
122 -4.2884 1.00000
123 -4.2802 1.00000
124 -4.2770 1.00000
125 -4.2740 1.00000
126 -4.2729 1.00000
127 -4.2713 1.00000
128 -4.1987 1.00000
129 -4.1960 1.00000
130 -4.1886 1.00000
131 -4.1486 1.00000
132 -4.1398 1.00000
133 -4.1283 1.00000
134 -4.1263 1.00000
135 -4.1226 1.00000
136 -4.1200 1.00000
137 -4.1170 1.00000
138 -4.0702 1.00000
139 -3.9974 1.00000
140 -3.9797 1.00000
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144 -3.9687 1.00000
145 -3.9627 1.00000
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147 -3.8982 1.00000
148 -3.8687 1.00000
149 -3.8522 1.00000
150 -3.8502 1.00000
151 -3.7459 1.00000
152 -3.7430 1.00000
153 -3.7405 1.00000
154 -3.7378 1.00000
155 -3.7319 1.00000
156 -3.7248 1.00000
157 -3.6636 1.00000
158 -3.6577 1.00000
159 -3.6551 1.00000
160 -3.5301 1.00000
161 -3.4962 1.00000
162 -3.4905 1.00000
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164 -3.4867 1.00000
165 -3.4849 1.00000
166 -3.4766 1.00000
167 -3.3927 1.00000
168 -3.3897 1.00000
169 -3.3846 1.00000
170 -3.3843 1.00000
171 -3.3725 1.00000
172 -3.3689 1.00000
173 -3.3630 1.00000
174 -3.3425 1.00000
175 -3.3265 1.00000
176 -3.3149 1.00000
177 -3.3128 1.00000
178 -3.3036 1.00000
179 -3.3003 1.00000
180 -3.2957 1.00000
181 -3.2954 1.00000
182 -3.2950 1.00000
183 -3.2928 1.00000
184 -3.2905 1.00000
185 -3.2895 1.00000
186 -3.2888 1.00000
187 -3.2854 1.00000
188 -3.2832 1.00000
189 -3.2799 1.00000
190 -3.2784 1.00000
191 -3.2757 1.00000
192 -3.2735 1.00000
193 -3.2718 1.00000
194 -3.2532 1.00000
195 -3.1970 1.00000
196 -3.1611 1.00000
197 -3.1529 1.00000
198 -3.1518 1.00000
199 -3.1465 1.00000
200 -3.1446 1.00000
201 -3.1133 1.00000
202 -3.0983 1.00000
203 -3.0919 1.00000
204 -3.0872 1.00000
205 -3.0781 1.00000
206 -3.0735 1.00000
207 -3.0516 1.00000
208 -3.0154 1.00000
209 -3.0040 1.00000
210 -2.9989 1.00000
211 -2.9804 1.00000
212 -2.9734 1.00000
213 -2.9661 1.00000
214 -2.9618 1.00000
215 -2.9537 1.00000
216 -2.9042 1.00000
217 -2.6773 1.00000
218 -2.5928 1.00000
219 -2.5893 1.00000
220 -2.5887 1.00000
221 -2.5853 1.00000
222 -2.5814 1.00000
223 -2.5788 1.00000
224 -2.5192 1.00000
225 -2.5155 1.00000
226 -2.5142 1.00000
227 -2.5121 1.00000
228 -2.5095 1.00000
229 -2.5053 1.00000
230 -2.4616 1.00000
231 -2.4583 1.00000
232 -2.4569 1.00000
233 -2.4016 1.00000
234 -2.3911 1.00000
235 -2.3763 1.00000
236 -2.3173 1.00000
237 -2.3164 1.00000
238 -2.3120 1.00000
239 -2.3086 1.00000
240 -2.3053 1.00000
241 -2.2996 1.00000
242 -2.2303 1.00000
243 -2.2225 1.00000
244 -2.2212 1.00000
245 -2.2172 1.00000
246 -2.2021 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
------------------------ 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) -37.74493
E6 (eV) : -19.9574
E8 (eV) : -17.7875
% E8 : 47.13
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 388840.54132387901.57179************ -471.78910 41.42347 161.72381
Hartree398964.90591398235.13140************ -269.84495 17.77336 160.58861
E(xc) -2990.69742 -2991.37392 -3010.21253 -0.75092 0.06631 -0.05771
Local ************************805539.68561 711.96906 -48.30209 -321.36924
n-local 307.95349 307.97627 243.57037 -0.66764 0.32989 -1.02694
augment 3335.56395 3336.42542 3451.42181 1.25379 -1.14822 -0.05053
Kinetic 9850.90565 9853.02632 10184.42111 29.30716 -10.26578 1.14288
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70818 -39.62988 -26.71339 0.02465 0.00369 -0.03035
-------------------------------------------------------------------------------------
Total -65.26116 -66.94711 5.96689 -0.49794 -0.11936 0.92052
in kB -33.80900 -34.68242 3.09119 -0.25796 -0.06184 0.47688
external pressure = -21.80 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
-----------------------------------------------------------------------------------------------
-.446E+00 0.822E-01 0.287E+04 0.441E+00 -.750E-01 -.287E+04 -.196E-02 -.177E-02 -.103E+01 0.707E-04 0.781E-04 -.536E-02
-.231E+00 -.415E+00 0.287E+04 0.216E+00 0.423E+00 -.287E+04 0.147E-01 -.934E-02 -.104E+01 0.476E-03 -.171E-03 -.562E-02
-.301E+00 -.490E+00 0.287E+04 0.301E+00 0.490E+00 -.287E+04 0.165E-02 0.758E-02 -.104E+01 0.524E-03 -.105E-03 -.543E-02
0.264E+00 -.552E+00 0.287E+04 -.252E+00 0.579E+00 -.287E+04 -.133E-01 -.268E-01 -.106E+01 0.299E-03 -.783E-04 -.567E-02
-.226E+00 0.141E+00 0.287E+04 0.215E+00 -.176E+00 -.287E+04 0.174E-01 0.318E-01 -.104E+01 -.823E-04 0.423E-03 -.539E-02
-.794E+00 -.610E-01 0.287E+04 0.771E+00 0.523E-01 -.287E+04 0.285E-01 0.997E-02 -.109E+01 -.107E-03 0.339E-03 -.569E-02
-.647E+00 0.350E+00 0.287E+04 0.656E+00 -.362E+00 -.287E+04 -.878E-02 0.157E-01 -.108E+01 0.136E-03 0.337E-03 -.539E-02
0.147E+00 -.154E+00 0.287E+04 -.167E+00 0.170E+00 -.287E+04 0.224E-01 -.618E-03 -.105E+01 0.344E-03 0.136E-03 -.566E-02
0.825E-01 -.482E-01 0.287E+04 -.736E-01 0.836E-01 -.287E+04 -.818E-02 -.337E-01 -.107E+01 -.475E-03 -.642E-04 -.570E-02
0.464E+00 0.216E+00 0.287E+04 -.467E+00 -.190E+00 -.287E+04 -.431E-02 -.250E-01 -.105E+01 -.502E-03 -.258E-04 -.536E-02
-.144E+00 -.671E-01 0.287E+04 0.135E+00 0.718E-01 -.287E+04 0.582E-02 -.522E-02 -.106E+01 -.299E-03 -.179E-03 -.563E-02
0.249E+00 -.376E+00 0.287E+04 -.257E+00 0.395E+00 -.287E+04 0.116E-01 -.165E-01 -.106E+01 -.916E-04 -.187E-03 -.545E-02
0.499E-01 0.354E+00 0.287E+04 -.189E-01 -.367E+00 -.287E+04 -.322E-01 0.136E-01 -.108E+01 -.258E-03 -.335E-04 -.571E-02
0.186E+00 0.374E+00 0.287E+04 -.176E+00 -.380E+00 -.287E+04 -.119E-01 0.753E-02 -.104E+01 0.116E-03 -.125E-03 -.544E-02
0.533E+00 0.494E+00 0.287E+04 -.509E+00 -.500E+00 -.287E+04 -.314E-01 0.679E-02 -.104E+01 0.201E-04 -.254E-03 -.565E-02
0.724E+00 0.382E+00 0.287E+04 -.740E+00 -.383E+00 -.287E+04 0.124E-01 0.286E-03 -.101E+01 -.169E-03 -.912E-04 -.537E-02
0.101E+01 -.159E+01 0.106E+04 -.101E+01 0.158E+01 -.106E+04 0.873E-03 0.509E-02 -.400E+00 -.190E-03 -.455E-03 -.183E-01
-.162E+01 0.454E+00 0.107E+04 0.165E+01 -.450E+00 -.107E+04 -.263E-01 -.161E-01 -.389E+00 0.367E-04 0.324E-03 -.180E-01
-.226E+01 -.234E+01 0.106E+04 0.224E+01 0.236E+01 -.106E+04 0.116E-01 -.191E-01 -.412E+00 0.287E-03 -.452E-03 -.182E-01
0.473E+01 0.133E+01 0.106E+04 -.471E+01 -.132E+01 -.106E+04 -.202E-01 -.173E-01 -.374E+00 -.189E-03 0.166E-03 -.179E-01
-.143E+00 0.145E+01 0.106E+04 0.112E+00 -.144E+01 -.106E+04 0.351E-01 -.170E-01 -.387E+00 -.394E-05 -.237E-03 -.185E-01
0.353E+01 0.450E+01 0.106E+04 -.350E+01 -.447E+01 -.106E+04 -.138E-01 -.248E-01 -.377E+00 0.685E-05 0.309E-03 -.182E-01
0.342E+00 -.130E+01 0.106E+04 -.333E+00 0.135E+01 -.106E+04 -.712E-02 -.440E-01 -.375E+00 0.316E-03 -.867E-04 -.181E-01
0.682E+00 0.186E+01 0.106E+04 -.573E+00 -.180E+01 -.106E+04 -.833E-01 -.519E-01 -.466E+00 0.835E-04 0.631E-03 -.179E-01
-.384E+01 -.291E-01 0.107E+04 0.382E+01 0.789E-01 -.107E+04 0.207E-01 -.629E-01 -.401E+00 0.231E-03 0.150E-03 -.178E-01
-.132E+01 -.492E+01 0.107E+04 0.133E+01 0.491E+01 -.107E+04 -.397E-02 0.111E-01 -.411E+00 0.156E-03 -.480E-03 -.177E-01
0.848E+00 0.407E+00 0.107E+04 -.869E+00 -.416E+00 -.107E+04 0.324E-01 -.507E-02 -.383E+00 -.787E-04 0.252E-04 -.177E-01
0.253E+01 -.441E+01 0.107E+04 -.253E+01 0.437E+01 -.107E+04 -.222E-02 0.386E-01 -.398E+00 -.254E-03 -.458E-03 -.178E-01
-.334E+01 0.296E+01 0.107E+04 0.332E+01 -.294E+01 -.107E+04 0.158E-01 -.220E-01 -.434E+00 -.487E-04 0.566E-03 -.179E-01
0.930E-01 0.623E+00 0.106E+04 -.106E+00 -.613E+00 -.106E+04 0.782E-02 -.950E-02 -.419E+00 -.234E-03 -.186E-03 -.183E-01
-.861E+00 0.520E+01 0.107E+04 0.794E+00 -.518E+01 -.107E+04 0.658E-01 -.219E-01 -.409E+00 -.441E-04 0.265E-03 -.182E-01
-.349E+00 -.294E+01 0.106E+04 0.375E+00 0.290E+01 -.106E+04 -.214E-01 0.386E-01 -.420E+00 -.793E-04 -.893E-04 -.178E-01
0.899E+01 0.188E+02 -.752E+03 -.901E+01 -.187E+02 0.752E+03 0.411E-01 -.696E-01 0.252E+00 0.717E-04 0.592E-03 -.182E-01
0.164E+02 -.647E+01 -.753E+03 -.163E+02 0.646E+01 0.753E+03 -.348E-01 0.139E-01 0.297E+00 0.135E-03 0.378E-04 -.181E-01
0.145E+02 0.115E+02 -.782E+03 -.143E+02 -.114E+02 0.781E+03 -.168E+00 -.963E-01 0.218E+00 -.163E-03 0.406E-03 -.183E-01
0.487E+01 -.307E+01 -.769E+03 -.490E+01 0.304E+01 0.769E+03 0.201E-02 0.195E-01 0.440E+00 -.582E-04 -.265E-03 -.185E-01
0.998E+00 0.151E+02 -.772E+03 -.951E+00 -.151E+02 0.771E+03 -.500E-01 -.159E-01 0.493E+00 0.161E-03 0.188E-03 -.182E-01
-.219E+01 -.435E+01 -.779E+03 0.218E+01 0.435E+01 0.779E+03 0.101E-01 0.209E-02 0.470E+00 -.892E-04 -.569E-03 -.185E-01
0.447E+01 0.830E+01 -.776E+03 -.447E+01 -.833E+01 0.775E+03 0.234E-02 0.244E-01 0.459E+00 -.202E-03 0.128E-03 -.183E-01
0.744E+01 -.760E+01 -.771E+03 -.741E+01 0.763E+01 0.771E+03 -.260E-01 -.102E-01 0.476E+00 0.258E-03 -.458E-03 -.182E-01
-.153E+02 -.883E+01 -.761E+03 0.153E+02 0.882E+01 0.760E+03 0.456E-01 0.155E-01 0.456E+00 -.163E-03 -.278E-03 -.181E-01
-.129E+02 0.150E+02 -.744E+03 0.129E+02 -.150E+02 0.744E+03 -.740E-02 -.476E-02 0.513E+00 0.200E-03 0.598E-03 -.180E-01
-.618E+01 -.121E+02 -.738E+03 0.621E+01 0.121E+02 0.737E+03 0.162E-01 0.151E-01 0.252E+00 0.892E-04 0.245E-04 -.178E-01
-.936E+01 0.626E+01 -.770E+03 0.935E+01 -.629E+01 0.769E+03 0.275E-01 0.313E-01 0.518E+00 -.110E-03 0.425E-03 -.181E-01
-.746E+01 -.147E+02 -.769E+03 0.746E+01 0.147E+02 0.769E+03 0.118E-02 0.276E-01 0.494E+00 -.248E-03 -.573E-03 -.179E-01
-.156E+01 -.189E+01 -.777E+03 0.152E+01 0.190E+01 0.777E+03 0.498E-01 -.195E-03 0.484E+00 -.146E-03 0.440E-04 -.178E-01
0.217E+01 -.204E+02 -.764E+03 -.218E+01 0.204E+02 0.763E+03 0.250E-01 0.510E-01 0.425E+00 0.785E-04 -.440E-03 -.176E-01
-.415E+01 0.505E+01 -.778E+03 0.414E+01 -.503E+01 0.777E+03 0.149E-01 -.250E-01 0.440E+00 0.188E-03 0.136E-03 -.178E-01
0.628E+00 0.530E+02 -.240E+04 -.488E+00 -.536E+02 0.240E+04 -.264E+00 0.556E+00 0.189E+01 0.256E-03 0.638E-03 -.590E-02
0.259E+02 0.725E+02 -.259E+04 -.258E+02 -.727E+02 0.258E+04 -.653E-01 0.221E+00 0.102E+01 0.388E-04 0.330E-03 -.562E-02
0.822E+02 0.629E+02 -.249E+04 -.828E+02 -.638E+02 0.249E+04 0.576E+00 0.947E+00 0.277E+01 0.196E-03 0.395E-03 -.566E-02
-.220E+02 0.749E+02 -.259E+04 0.220E+02 -.749E+02 0.259E+04 -.178E-01 -.567E-01 0.602E+00 0.317E-03 0.348E-03 -.555E-02
0.221E+02 -.932E+02 -.248E+04 -.217E+02 0.942E+02 0.248E+04 -.390E+00 -.880E+00 0.143E+01 0.387E-03 0.705E-04 -.601E-02
0.101E+02 -.266E+02 -.262E+04 -.101E+02 0.266E+02 0.262E+04 0.587E-01 -.438E-01 0.922E+00 0.474E-03 -.234E-03 -.568E-02
0.537E+02 -.381E+02 -.258E+04 -.540E+02 0.384E+02 0.257E+04 0.287E+00 -.225E+00 0.104E+01 0.373E-03 -.897E-04 -.599E-02
0.716E+01 0.767E+01 -.263E+04 -.718E+01 -.767E+01 0.263E+04 0.175E-01 0.241E-01 0.987E+00 0.231E-03 -.161E-03 -.558E-02
0.182E+02 0.245E+02 -.263E+04 -.183E+02 -.247E+02 0.263E+04 0.986E-01 0.225E+00 0.109E+01 -.284E-03 -.587E-04 -.567E-02
0.916E+01 0.145E+02 -.261E+04 -.937E+01 -.145E+02 0.261E+04 0.211E+00 0.183E-01 0.111E+01 -.183E-03 0.296E-04 -.597E-02
-.233E+02 0.201E+02 -.262E+04 0.233E+02 -.201E+02 0.262E+04 0.624E-02 0.723E-02 0.993E+00 -.742E-04 -.530E-04 -.574E-02
-.838E+02 0.203E+02 -.254E+04 0.839E+02 -.203E+02 0.254E+04 -.507E-01 0.449E-01 0.690E+00 -.275E-03 0.227E-03 -.587E-02
-.109E+02 -.179E+02 -.263E+04 0.109E+02 0.179E+02 0.263E+04 -.317E-02 0.552E-01 0.987E+00 -.503E-03 -.386E-03 -.553E-02
-.543E+02 -.877E+02 -.253E+04 0.544E+02 0.876E+02 0.253E+04 -.496E-01 0.124E+00 -.122E+00 -.391E-03 -.233E-03 -.574E-02
-.649E+01 -.521E+02 -.262E+04 0.657E+01 0.522E+02 0.262E+04 -.625E-01 0.202E-01 0.963E+00 -.204E-03 -.480E-03 -.563E-02
-.290E+02 -.294E+02 -.261E+04 0.290E+02 0.294E+02 0.261E+04 0.582E-01 0.219E-01 0.990E+00 -.378E-03 -.362E-03 -.583E-02
-.431E+02 0.845E+02 -.275E+03 0.460E+02 -.884E+02 0.274E+03 -.318E+01 0.596E+01 0.759E+00 0.211E-04 -.104E-04 0.452E-03
-.435E+02 -.726E+02 -.274E+03 0.453E+02 0.751E+02 0.273E+03 -.236E+01 -.464E+01 0.191E+01 0.882E-05 0.330E-04 0.400E-03
-.392E+02 0.269E+02 -.315E+03 0.485E+02 -.299E+02 0.317E+03 -.818E+01 0.262E+01 -.219E+01 0.566E-04 -.154E-05 0.466E-03
0.262E+02 -.947E+02 -.323E+03 -.271E+02 0.104E+03 0.325E+03 0.595E+00 -.861E+01 -.180E+01 0.127E-05 0.770E-04 0.470E-03
-.146E+02 0.290E+01 -.167E+04 -.137E+02 0.150E+01 0.168E+04 0.289E+02 -.465E+01 -.115E+02 0.761E-04 0.941E-04 0.280E-02
0.179E+03 0.217E+02 -.184E+04 -.212E+03 -.488E+02 0.183E+04 0.326E+02 0.263E+02 0.113E+02 0.604E-04 0.124E-03 0.286E-02
-.320E+03 0.838E+02 -.159E+04 0.362E+03 -.946E+02 0.158E+04 -.417E+02 0.127E+02 0.684E+01 0.461E-04 0.342E-05 0.320E-02
0.188E+03 -.211E+03 -.162E+04 -.224E+03 0.242E+03 0.162E+04 0.361E+02 -.290E+02 -.377E+01 0.163E-04 0.751E-04 0.325E-02
0.173E+02 0.138E+03 -.167E+04 -.246E+02 -.153E+03 0.168E+04 0.682E+01 0.111E+02 -.697E+01 0.430E-04 0.218E-04 0.326E-02
-----------------------------------------------------------------------------------------------
-.500E+02 -.126E+02 0.542E+01 0.853E-12 0.853E-13 -.139E-10 0.500E+02 0.126E+02 -.468E+01 0.309E-03 0.386E-03 -.741E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02324 6.37425 0.02264 -0.006086 0.005584 -0.037114
9.63755 8.77350 0.02078 -0.000550 -0.002177 -0.049583
8.25235 6.37388 0.02369 0.002203 0.006971 -0.029014
6.86639 8.77465 0.02077 -0.001719 -0.000167 -0.040313
12.40929 3.97244 0.02340 0.006337 -0.002498 -0.027000
11.02355 1.57282 0.02184 0.005597 0.001612 -0.021935
9.63798 3.97313 0.02118 0.000051 0.004063 -0.037277
2.70784 1.57317 0.02266 0.002888 0.015268 -0.031991
15.18122 8.77476 0.02337 0.000186 0.001597 -0.031992
13.79491 6.37420 0.02305 -0.007232 0.001375 -0.034313
12.40915 8.77393 0.02202 -0.003524 -0.000719 -0.038970
5.48025 6.37394 0.02378 0.004201 0.002471 -0.026920
8.25242 1.57213 0.02205 -0.001503 0.000650 -0.029601
6.86661 3.97304 0.02379 -0.001066 0.001618 -0.028811
5.48044 1.57250 0.02347 -0.006615 -0.000128 -0.026464
4.09423 3.97303 0.02240 -0.004000 -0.000990 -0.029079
12.40928 7.17173 2.31294 -0.003104 -0.006441 -0.024055
11.02460 4.77241 2.31185 0.005011 -0.011418 -0.029311
9.63793 7.17302 2.31560 0.000053 -0.004819 -0.012269
13.79905 4.77202 2.31774 -0.005867 -0.016102 -0.023142
11.02243 9.57284 2.31261 0.003754 -0.002409 -0.024083
4.09530 2.37532 2.31737 0.013452 0.001230 0.007324
8.25313 9.57420 2.31020 0.002365 0.010774 -0.046850
12.41543 2.37541 2.31857 0.025597 0.004310 0.004862
8.25035 4.77375 2.31398 -0.000216 -0.012789 -0.017621
6.86578 7.17202 2.31471 0.010558 -0.007177 -0.016656
5.47818 4.77242 2.31814 0.010796 -0.013359 -0.048895
15.18167 7.16883 2.31454 -0.005413 -0.001042 -0.039765
9.63852 2.37200 2.31273 0.000225 0.001195 -0.009094
13.79552 9.57336 2.31366 -0.005488 0.000456 -0.014069
6.86227 2.37408 2.31509 -0.000855 -0.002412 -0.024353
16.56784 9.57113 2.31371 0.004632 0.000923 -0.014324
5.47808 3.16922 4.57410 0.024709 0.000844 0.055913
4.09603 5.56724 4.57010 -0.006819 0.009912 -0.001074
2.72027 3.17097 4.58460 0.002384 -0.004741 0.083544
12.40749 5.56505 4.56211 -0.019441 -0.007626 0.039151
6.86996 0.76859 4.56365 -0.002361 0.003247 0.077559
11.02435 7.96706 4.56339 0.000711 0.005607 0.045994
4.09439 0.76435 4.56274 -0.000751 -0.007075 0.053854
13.79676 7.96969 4.55936 0.000080 0.024712 0.036122
9.63714 5.56314 4.56674 -0.007479 0.003632 0.075179
8.25489 3.16443 4.56002 0.002673 -0.021222 0.067242
6.86791 5.56627 4.56933 0.046273 0.008496 -0.019723
11.02438 3.16509 4.56298 0.013080 -0.004021 0.051098
8.25104 7.96820 4.56281 -0.001869 -0.002771 0.054955
1.32070 0.76765 4.56037 0.014385 0.004827 0.057713
5.47933 7.96785 4.56453 0.006672 0.047961 -0.008376
9.63749 0.76855 4.56693 0.002563 0.003966 0.057880
6.88661 3.94712 6.84725 -0.126509 0.035543 -0.273854
5.48231 1.54413 6.85758 -0.010378 0.025015 0.043824
4.08664 3.96291 6.88490 -0.008648 0.095968 -0.034388
8.25575 1.55891 6.88422 0.014395 -0.045847 -0.048458
5.49323 6.38455 6.84165 0.021581 0.042364 -0.178794
15.17821 8.76657 6.86152 -0.000641 0.010034 0.037469
13.77704 6.37307 6.84328 0.013319 0.018929 -0.042663
12.40820 8.76051 6.86093 0.005473 0.027210 0.012946
2.70373 1.54613 6.85935 0.016879 0.024322 0.040536
12.39717 3.95914 6.86093 0.004436 0.011705 0.034048
11.02414 1.55795 6.86284 -0.012565 0.010350 0.013255
9.64392 3.95754 6.87645 0.072032 0.011422 -0.087909
9.63832 8.75515 6.86215 -0.012408 -0.001007 0.004094
8.26231 6.36142 6.88081 0.029537 0.029037 0.094384
6.87071 8.76229 6.86073 0.016425 0.011512 0.019600
11.02066 6.35950 6.86440 -0.025160 -0.006036 0.008057
7.88664 3.57047 9.33662 -0.324359 2.042476 -0.569111
7.86728 5.33288 9.08617 -0.531706 -2.116327 0.364755
5.48707 4.60861 9.41383 1.135078 -0.363898 0.214628
4.55528 5.80732 9.36863 -0.245684 0.927513 0.135682
7.37550 4.45825 9.47452 0.569841 -0.253103 -2.347221
4.59708 4.86968 9.17479 -1.215151 -0.816612 -0.080687
8.86658 3.96926 11.24494 0.231267 1.810253 0.900699
6.42336 5.26698 11.57822 0.767033 2.090266 0.402973
7.43636 4.23476 11.51288 -0.503565 -3.662287 1.461780
-----------------------------------------------------------------------------------
total drift: 0.000461 -0.000105 0.002769
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.3718967682 eV
energy without entropy= -453.3720967237 energy(sigma->0) = -453.37196342
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.202 7.792
2 0.375 0.215 7.202 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.204 7.793
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.203 7.792
9 0.375 0.214 7.203 7.793
10 0.375 0.214 7.202 7.792
11 0.376 0.215 7.202 7.792
12 0.375 0.214 7.202 7.792
13 0.375 0.214 7.203 7.792
14 0.376 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.376 0.214 7.202 7.792
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.838
20 0.366 0.274 7.199 7.839
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.839
24 0.366 0.274 7.197 7.837
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.274 7.199 7.839
28 0.366 0.275 7.199 7.839
29 0.366 0.274 7.196 7.837
30 0.366 0.275 7.196 7.837
31 0.366 0.274 7.199 7.839
32 0.366 0.274 7.196 7.836
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.275 7.198 7.839
41 0.365 0.272 7.199 7.837
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.199 7.838
45 0.366 0.272 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.196 7.838
48 0.366 0.273 7.199 7.838
49 0.369 0.220 7.219 7.807
50 0.375 0.214 7.207 7.795
51 0.354 0.214 7.201 7.769
52 0.376 0.215 7.205 7.796
53 0.371 0.215 7.221 7.807
54 0.376 0.215 7.203 7.794
55 0.376 0.214 7.211 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.213 7.204 7.793
58 0.375 0.214 7.205 7.793
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.207 7.800
61 0.376 0.216 7.200 7.792
62 0.380 0.220 7.209 7.810
63 0.376 0.216 7.201 7.793
64 0.376 0.216 7.200 7.793
65 1.076 0.552 0.310 1.937
66 1.017 0.509 0.266 1.793
67 1.196 0.706 0.375 2.278
68 1.195 0.659 0.370 2.225
69 0.150 0.634 0.000 0.784
70 0.147 0.644 0.000 0.791
71 0.156 0.622 0.000 0.778
72 0.155 0.625 0.000 0.781
73 0.526 0.669 0.124 1.319
--------------------------------------------------
tot 29.32 21.27 462.31 512.90
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): 6438.765
User time (sec): 5487.290
System time (sec): 951.475
Elapsed time (sec): 6444.003
Maximum memory used (kb): 208388.
Average memory used (kb): N/A
Minor page faults: 656038
Major page faults: 9
Voluntary context switches: 3294