iterations/neb0_image02_iter41_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 22:57:52
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.412 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.162 0.914 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 26 2.80
32 2.80
5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 13 2.77 7 2.77 29 2.79 32 2.80
24 2.80
7 0.662 0.413 0.001- 1 2.77 5 2.77 14 2.77 3 2.77 6 2.77 13 2.77 25 2.80 18 2.80
29 2.80
8 0.162 0.164 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 11 2.77 10 2.77 28 2.80 32 2.80
30 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.79 17 2.80
20 2.80
11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 6 2.77 7 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 12 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.412 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.79 31 2.80
22 2.80
16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.79 20 2.79
22 2.80
17 0.745 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 18 2.77 21 2.77 28 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.745 0.497 0.080- 36 2.76 41 2.77 17 2.77 29 2.77 44 2.77 25 2.77 19 2.77 24 2.77
20 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 18 2.77 23 2.77 41 2.77
25 2.77 3 2.80 1 2.80 2 2.80
20 0.996 0.496 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.997 0.080- 39 2.77 23 2.77 38 2.77 30 2.77 19 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.79 11 2.80 2 2.80
22 0.246 0.247 0.080- 31 2.76 39 2.76 27 2.76 33 2.77 20 2.77 24 2.77 35 2.77 21 2.77
23 2.78 15 2.80 16 2.80 8 2.81
23 0.245 0.997 0.079- 45 2.77 39 2.77 21 2.77 24 2.77 46 2.77 19 2.77 32 2.77 26 2.77
22 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 32 2.78
29 2.78 8 2.80 5 2.80 6 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.77 42 2.77 29 2.77 31 2.77 18 2.77 27 2.77 26 2.77
19 2.77 7 2.80 14 2.80 3 2.80
26 0.245 0.747 0.080- 43 2.76 45 2.76 47 2.76 19 2.77 25 2.77 32 2.77 27 2.77 23 2.77
28 2.77 3 2.79 12 2.79 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 47 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.745 0.247 0.080- 42 2.75 44 2.76 25 2.77 18 2.77 48 2.77 32 2.77 30 2.77 31 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77
28 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 33 2.77 30 2.77 37 2.77 21 2.77
29 2.77 15 2.80 13 2.80 14 2.80
32 0.995 0.997 0.080- 47 2.75 46 2.77 48 2.77 29 2.77 26 2.77 23 2.77 30 2.77 28 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.330 0.158- 49 2.74 22 2.77 35 2.77 37 2.77 31 2.77 34 2.77 42 2.77 43 2.77
27 2.78 39 2.78 50 2.81 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.77 33 2.77 40 2.78 53 2.78 36 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.080 0.330 0.158- 34 2.77 33 2.77 22 2.77 39 2.77 46 2.77 36 2.77 24 2.78 44 2.78
51 2.78 20 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 38 2.77 35 2.77 34 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.77 48 2.77 39 2.77
38 2.77 50 2.80 56 2.80 52 2.81
38 0.579 0.829 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.77
41 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 22 2.76 45 2.76 21 2.77 23 2.77 46 2.77 38 2.77 35 2.77 37 2.77
33 2.78 50 2.80 57 2.80 61 2.80
40 0.829 0.830 0.157- 30 2.76 17 2.76 28 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.579 0.157- 43 2.76 36 2.77 18 2.77 25 2.77 42 2.77 19 2.77 44 2.77 38 2.78
45 2.78 62 2.78 60 2.80 64 2.80
42 0.580 0.329 0.157- 29 2.75 48 2.76 31 2.76 37 2.77 49 2.77 25 2.77 44 2.77 41 2.77
33 2.77 43 2.78 60 2.81 52 2.82
43 0.329 0.580 0.157- 25 2.75 26 2.76 27 2.76 41 2.76 45 2.77 53 2.77 33 2.77 42 2.78
49 2.78 34 2.78 47 2.78 62 2.82
44 0.830 0.329 0.157- 24 2.76 29 2.76 46 2.76 48 2.77 36 2.77 42 2.77 18 2.77 41 2.77
35 2.78 60 2.79 58 2.80 59 2.81
45 0.328 0.830 0.157- 19 2.76 26 2.76 39 2.76 23 2.77 46 2.77 43 2.77 47 2.77 38 2.77
41 2.78 62 2.79 63 2.80 61 2.81
46 0.079 0.080 0.157- 44 2.76 24 2.76 47 2.77 32 2.77 45 2.77 39 2.77 48 2.77 23 2.77
35 2.77 57 2.80 59 2.80 63 2.80
47 0.078 0.831 0.157- 53 2.75 32 2.75 26 2.76 48 2.76 28 2.77 46 2.77 40 2.77 45 2.77
34 2.78 43 2.78 63 2.81 54 2.81
48 0.829 0.080 0.158- 42 2.76 47 2.76 44 2.77 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77
37 2.77 59 2.80 52 2.80 54 2.80
49 0.413 0.412 0.235- 65 2.71 33 2.74 42 2.77 52 2.78 43 2.78 50 2.79 51 2.79 60 2.80
53 2.80 62 2.81
50 0.413 0.160 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.80 51 2.81
33 2.81
51 0.160 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.78 49 2.79 53 2.80 50 2.81 33 2.81
34 2.81
52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.81
42 2.82
53 0.162 0.666 0.235- 68 2.73 63 2.75 47 2.75 54 2.76 43 2.77 34 2.78 62 2.79 55 2.80
49 2.80 51 2.80
54 0.912 0.913 0.237- 52 2.75 53 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.664 0.236- 56 2.75 64 2.75 54 2.77 51 2.77 36 2.78 58 2.78 40 2.78 34 2.80
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.163 0.161 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 58 2.78 35 2.80 46 2.80
39 2.80
58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 35 2.80 44 2.80
36 2.81
59 0.913 0.162 0.237- 60 2.76 63 2.77 54 2.77 52 2.77 57 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 52 2.79 44 2.79 49 2.80 41 2.80 62 2.80
42 2.81
61 0.413 0.912 0.237- 62 2.73 50 2.75 63 2.77 57 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.413 0.665 0.236- 66 2.46 61 2.73 64 2.74 63 2.76 41 2.78 45 2.79 53 2.79 60 2.80
49 2.81 43 2.82
63 0.163 0.913 0.237- 53 2.75 57 2.75 62 2.76 59 2.77 61 2.77 54 2.78 46 2.80 45 2.80
47 2.81
64 0.662 0.662 0.237- 62 2.74 55 2.75 60 2.76 58 2.77 61 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.533 0.388 0.318- 69 0.98 66 1.56 49 2.71
66 0.444 0.549 0.311- 69 0.98 65 1.56 62 2.46
67 0.255 0.487 0.324- 70 0.98 68 1.54
68 0.108 0.616 0.322- 70 0.98 67 1.54 53 2.73
69 0.437 0.465 0.315- 66 0.98 65 0.98
70 0.157 0.515 0.319- 68 0.98 67 0.98
71 0.586 0.416 0.388-
72 0.321 0.543 0.401-
73 0.459 0.420 0.401-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661612640 0.663568690 0.000717110
0.411758880 0.913448470 0.000509590
0.411825610 0.663626890 0.000799870
0.161733320 0.913539300 0.000655670
0.911908680 0.413331290 0.000792650
0.911938170 0.163400260 0.000868010
0.661841590 0.413496420 0.000719450
0.161779030 0.163698040 0.000755940
0.911734990 0.913544420 0.000791190
0.911558050 0.663513780 0.000702420
0.661742820 0.913403030 0.000677180
0.161758420 0.663589190 0.000750330
0.661923140 0.163285380 0.000797360
0.411889000 0.413390880 0.000726350
0.411712350 0.163358500 0.000842400
0.161763300 0.413335780 0.000791720
0.745182790 0.746452990 0.079647060
0.745271850 0.496523400 0.079659910
0.495316930 0.746622300 0.079762300
0.995527950 0.496383680 0.079760750
0.495271530 0.996520170 0.079669230
0.245601040 0.246995220 0.080140100
0.245412580 0.996782930 0.079494650
0.995919440 0.246862350 0.079963100
0.495414110 0.496403930 0.079657590
0.245443870 0.746500440 0.079601080
0.245444150 0.496395790 0.079585090
0.995277510 0.746290040 0.079543840
0.745318340 0.246614510 0.079731960
0.745044700 0.996693070 0.079771960
0.495029890 0.246706800 0.079770900
0.995353580 0.996604320 0.079758570
0.329144570 0.329838950 0.157836980
0.078709930 0.579571600 0.157025940
0.079560270 0.329636700 0.158083850
0.828485980 0.579080040 0.157232850
0.578802210 0.079650600 0.157584490
0.578876160 0.829485430 0.157372700
0.328928540 0.079191780 0.157436510
0.828583330 0.830143240 0.157143100
0.579142090 0.578975860 0.157482570
0.579859800 0.328631640 0.157188540
0.329456250 0.579865530 0.156857950
0.829569820 0.328894060 0.157291670
0.328397880 0.830098670 0.157159920
0.078870410 0.079758300 0.157431620
0.078243370 0.830599610 0.157019220
0.828843100 0.079774090 0.157542690
0.412763050 0.411706140 0.234818760
0.412834730 0.160460610 0.236731910
0.159793090 0.413706530 0.236792310
0.663380980 0.161275950 0.237046600
0.161551200 0.665743350 0.234534300
0.911869830 0.912908380 0.236736920
0.909857780 0.663950500 0.235533170
0.662084620 0.912413920 0.236626910
0.162636650 0.161446140 0.236756720
0.911632220 0.412261830 0.236728490
0.912677650 0.161993110 0.236717010
0.664817810 0.411808020 0.236278850
0.412570080 0.912221660 0.236645490
0.413441300 0.665145960 0.236032220
0.162613860 0.912988500 0.236635320
0.662290380 0.662210240 0.236731780
0.533369230 0.388282290 0.318080410
0.444381010 0.549233030 0.310776620
0.255219290 0.487418770 0.323890090
0.107993460 0.616175200 0.322282430
0.436852480 0.465257830 0.314853650
0.157464700 0.514847570 0.319219560
0.586003870 0.415694700 0.388055350
0.321293510 0.543087580 0.400727650
0.458987450 0.420003260 0.401442930
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)
0.66161264 0.66356869 0.00071711
0.41175888 0.91344847 0.00050959
0.41182561 0.66362689 0.00079987
0.16173332 0.91353930 0.00065567
0.91190868 0.41333129 0.00079265
0.91193817 0.16340026 0.00086801
0.66184159 0.41349642 0.00071945
0.16177903 0.16369804 0.00075594
0.91173499 0.91354442 0.00079119
0.91155805 0.66351378 0.00070242
0.66174282 0.91340303 0.00067718
0.16175842 0.66358919 0.00075033
0.66192314 0.16328538 0.00079736
0.41188900 0.41339088 0.00072635
0.41171235 0.16335850 0.00084240
0.16176330 0.41333578 0.00079172
0.74518279 0.74645299 0.07964706
0.74527185 0.49652340 0.07965991
0.49531693 0.74662230 0.07976230
0.99552795 0.49638368 0.07976075
0.49527153 0.99652017 0.07966923
0.24560104 0.24699522 0.08014010
0.24541258 0.99678293 0.07949465
0.99591944 0.24686235 0.07996310
0.49541411 0.49640393 0.07965759
0.24544387 0.74650044 0.07960108
0.24544415 0.49639579 0.07958509
0.99527751 0.74629004 0.07954384
0.74531834 0.24661451 0.07973196
0.74504470 0.99669307 0.07977196
0.49502989 0.24670680 0.07977090
0.99535358 0.99660432 0.07975857
0.32914457 0.32983895 0.15783698
0.07870993 0.57957160 0.15702594
0.07956027 0.32963670 0.15808385
0.82848598 0.57908004 0.15723285
0.57880221 0.07965060 0.15758449
0.57887616 0.82948543 0.15737270
0.32892854 0.07919178 0.15743651
0.82858333 0.83014324 0.15714310
0.57914209 0.57897586 0.15748257
0.57985980 0.32863164 0.15718854
0.32945625 0.57986553 0.15685795
0.82956982 0.32889406 0.15729167
0.32839788 0.83009867 0.15715992
0.07887041 0.07975830 0.15743162
0.07824337 0.83059961 0.15701922
0.82884310 0.07977409 0.15754269
0.41276305 0.41170614 0.23481876
0.41283473 0.16046061 0.23673191
0.15979309 0.41370653 0.23679231
0.66338098 0.16127595 0.23704660
0.16155120 0.66574335 0.23453430
0.91186983 0.91290838 0.23673692
0.90985778 0.66395050 0.23553317
0.66208462 0.91241392 0.23662691
0.16263665 0.16144614 0.23675672
0.91163222 0.41226183 0.23672849
0.91267765 0.16199311 0.23671701
0.66481781 0.41180802 0.23627885
0.41257008 0.91222166 0.23664549
0.41344130 0.66514596 0.23603222
0.16261386 0.91298850 0.23663532
0.66229038 0.66221024 0.23673178
0.53336923 0.38828229 0.31808041
0.44438101 0.54923303 0.31077662
0.25521929 0.48741877 0.32389009
0.10799346 0.61617520 0.32228243
0.43685248 0.46525783 0.31485365
0.15746470 0.51484757 0.31921956
0.58600387 0.41569470 0.38805535
0.32129351 0.54308758 0.40072765
0.45898745 0.42000326 0.40144293
position of ions in cartesian coordinates (Angst):
11.01369215 6.37127904 0.02083377
9.62878459 8.77050888 0.01480482
8.24465113 6.37183785 0.02323815
6.85727990 8.77138099 0.01904879
12.40152077 3.96861549 0.02302839
11.01636770 1.56889357 0.02521778
9.62996752 3.97020099 0.02090176
2.70107961 1.57175272 0.02196188
15.17250125 8.77143015 0.02298598
13.78450734 6.37075182 0.02040699
12.40007946 8.77007259 0.01967371
5.47197240 6.37147587 0.02179890
8.24383942 1.56779055 0.02316523
6.85818327 3.96918765 0.02110222
5.47018293 1.56849261 0.02447375
4.08475939 3.96865860 0.02300138
12.39969090 7.16709567 2.31393916
11.01520627 4.76738758 2.31431248
9.63039184 7.16872131 2.31728716
13.78899591 4.76604605 2.31724213
11.01518469 9.56812485 2.31458325
4.09215949 2.37153363 2.32826316
8.24648028 9.57064774 2.30951128
12.41012746 2.37025788 2.32312088
8.24439640 4.76624048 2.31424508
6.85939887 7.16755127 2.31260333
5.47295951 4.76616233 2.31213878
15.17156257 7.16553110 2.31094037
9.63036441 2.36787823 2.31640571
13.78535313 9.56978495 2.31756780
6.85595319 2.36876436 2.31753701
16.56001049 9.56893281 2.31717879
5.47763822 3.16696074 4.58554488
4.08547490 5.56477791 4.56198222
2.70940106 3.16501883 4.59271705
12.39544150 5.56005818 4.56799345
6.85866087 0.76476815 4.57820944
11.01615218 7.96433468 4.57205643
4.08579321 0.76036277 4.57391027
13.78827695 7.97065067 4.56538600
9.63041339 5.55905789 4.57524842
8.25060006 3.15536871 4.56670614
6.86710348 5.56760009 4.55710170
11.02056461 3.15788834 4.56970231
8.24252418 7.97022273 4.56587466
1.31656439 0.76580223 4.57376820
5.47186326 7.97503252 4.56178698
9.63152359 0.76595384 4.57699505
6.85853451 3.95301156 6.82205123
5.46656234 1.54066841 6.87763285
4.06497110 3.97221837 6.87938762
8.24886317 1.54849693 6.88677536
5.48161645 6.39215911 6.81378698
15.17047035 8.76532319 6.87777841
13.76807755 6.37494500 6.84280656
12.39838588 8.76057561 6.87458235
2.69810466 1.55013102 6.87835364
12.39252718 3.95834703 6.87753349
11.01676578 1.55538277 6.87719997
9.65360501 3.95398976 6.86447037
9.63097752 8.75872962 6.87512214
8.27098501 6.38642325 6.85730517
6.86398903 8.76609246 6.87482668
11.01367568 6.35823583 6.87762908
8.06583415 3.72810660 9.24100295
7.97145300 5.27348102 9.02881023
5.53157184 4.67996914 9.40978816
4.61304865 5.91622871 9.36308176
7.42247268 4.46719006 9.14725779
4.59982672 4.94332777 9.27409800
8.80134841 3.99130786 11.27394369
6.57272730 5.21447525 11.64210457
7.41701444 4.03267666 11.66288518
--------------------------------------------------------------------------------------------------------
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 4644 (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) : 0.4227431E+04 (-0.2538704E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14414.067233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006246 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851692
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403483.38056940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85850440
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00061866
eigenvalues EBANDS = 2468.26145146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.43108928 eV
energy without entropy = 4227.43170794 energy(sigma->0) = 4227.43129550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4331684E+04 (-0.3926786E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14414.067233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006246 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851692
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403483.38056940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85850440
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00339426
eigenvalues EBANDS = -1863.42642947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.25277873 eV
energy without entropy = -104.25617299 energy(sigma->0) = -104.25391015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3224535E+03 (-0.3013066E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14414.067233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006246 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851692
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403483.38056940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85850440
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01004238
eigenvalues EBANDS = -2185.88654620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.70624734 eV
energy without entropy = -426.71628972 energy(sigma->0) = -426.70959480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8506637E+01 (-0.8407023E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14414.067233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006246 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851692
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403483.38056940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85850440
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01234442
eigenvalues EBANDS = -2194.39548561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.21288470 eV
energy without entropy = -435.22522913 energy(sigma->0) = -435.21699951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.2927511E+00 (-0.2919905E+00)
number of electron 674.0000011 magnetization 69.8792947
augmentation part 188.3721385 magnetization 53.5855769
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14414.067233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99957E+01 rms(broyden)= 0.99953E+01
rms(prec ) = 0.10070E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851692
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403483.38056940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85850440
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01244533
eigenvalues EBANDS = -2194.68833758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.50563576 eV
energy without entropy = -435.51808110 energy(sigma->0) = -435.50978421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4652326E+02 (-0.1105602E+02)
number of electron 674.0000011 magnetization 67.1294480
augmentation part 199.4069130 magnetization 50.4236431
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.796494 electrons x Angstroem
Tr[quadrupol] -14400.553271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018559 eV
added-field ion interaction 6.689347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72539E+01 rms(broyden)= 0.72533E+01
rms(prec ) = 0.77682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.32305882
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402644.58336098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04996244
PAW double counting = 52112.73245864 -50404.65110565
entropy T*S EENTRO = 0.01814974
eigenvalues EBANDS = -2908.05341851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98237464 eV
energy without entropy = -389.00052438 energy(sigma->0) = -388.98842456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11325
total energy-change (2. order) :-0.4086409E+03 (-0.4321228E+02)
number of electron 674.0000010 magnetization 65.5873073
augmentation part 181.7444703 magnetization 47.4709092
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.449510 electrons x Angstroem
Tr[quadrupol] -14409.019482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.216890 eV
added-field ion interaction -323.565835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14835E+02 rms(broyden)= 0.14835E+02
rms(prec ) = 0.19909E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6065
1.0648 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1028.86954619
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403476.08004816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.62051096
PAW double counting = 56085.94291996 -54411.08039882
entropy T*S EENTRO = -0.02173154
eigenvalues EBANDS = -2113.05591729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -797.62323783 eV
energy without entropy = -797.60150630 energy(sigma->0) = -797.61599399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10020
total energy-change (2. order) : 0.3006454E+03 (-0.1133067E+02)
number of electron 674.0000011 magnetization 62.7810140
augmentation part 195.9061348 magnetization 50.6462250
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.310689 electrons x Angstroem
Tr[quadrupol] -14416.566886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.156200 eV
added-field ion interaction 102.136683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91079E+01 rms(broyden)= 0.91075E+01
rms(prec ) = 0.10266E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6286
1.3981 0.3246 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1455.63275389
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403209.15504367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.32742882
PAW double counting = 58040.91704086 -56390.43012759
entropy T*S EENTRO = -0.01679337
eigenvalues EBANDS = -2481.43495852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.97781872 eV
energy without entropy = -496.96102535 energy(sigma->0) = -496.97222093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) : 0.7816021E+02 (-0.6726624E+01)
number of electron 674.0000011 magnetization 60.1709696
augmentation part 199.8925681 magnetization 49.2786814
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.398306 electrons x Angstroem
Tr[quadrupol] -14393.873288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004641 eV
added-field ion interaction -14.040691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58420E+01 rms(broyden)= 0.58415E+01
rms(prec ) = 0.78802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
1.7090 0.6379 0.3829 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.60693873
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402586.46655170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.26009359
PAW double counting = 60792.24886154 -59171.23352032
entropy T*S EENTRO = -0.02609756
eigenvalues EBANDS = -2885.38921873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.81761359 eV
energy without entropy = -418.79151602 energy(sigma->0) = -418.80891440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) : 0.3900220E+02 (-0.3865521E+01)
number of electron 674.0000011 magnetization 58.2511120
augmentation part 200.2537554 magnetization 43.0905321
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.829260 electrons x Angstroem
Tr[quadrupol] -14419.777285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.097892 eV
added-field ion interaction -48.109840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35060E+01 rms(broyden)= 0.35059E+01
rms(prec ) = 0.49060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
1.8647 0.6032 0.6032 0.3727 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.44453802
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403155.85223505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01986845
PAW double counting = 61304.01628028 -59676.80491717
entropy T*S EENTRO = 0.00288440
eigenvalues EBANDS = -2251.82371359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.81541382 eV
energy without entropy = -379.81829822 energy(sigma->0) = -379.81637528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10379
total energy-change (2. order) :-0.9804160E+01 (-0.2187185E+01)
number of electron 674.0000011 magnetization 56.4450483
augmentation part 200.3651526 magnetization 40.4886635
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.086243 electrons x Angstroem
Tr[quadrupol] -14428.902038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -3.554778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45521E+01 rms(broyden)= 0.45514E+01
rms(prec ) = 0.59184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
2.1661 0.7111 0.4587 0.4587 0.1253 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09727556
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403321.51964796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39472291
PAW double counting = 61856.83811004 -60232.22929891
entropy T*S EENTRO = -0.01349549
eigenvalues EBANDS = -2138.36912058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.61957357 eV
energy without entropy = -389.60607808 energy(sigma->0) = -389.61507508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9967
total energy-change (2. order) : 0.1216193E+02 (-0.6248598E+00)
number of electron 674.0000011 magnetization 55.6744843
augmentation part 200.4875669 magnetization 39.9627126
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.312167 electrons x Angstroem
Tr[quadrupol] -14423.599982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002851 eV
added-field ion interaction 13.798345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30244E+01 rms(broyden)= 0.30243E+01
rms(prec ) = 0.38565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6556
2.0337 0.6299 0.6299 0.4545 0.4545 0.1248 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.44776497
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403208.92927460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51689478
PAW double counting = 62604.12161890 -60987.90658730
entropy T*S EENTRO = 0.00511965
eigenvalues EBANDS = -2246.89506009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.45764284 eV
energy without entropy = -377.46276250 energy(sigma->0) = -377.45934939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.3000184E+01 (-0.3395736E+00)
number of electron 674.0000011 magnetization 54.9090065
augmentation part 201.1517174 magnetization 39.0324709
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.526267 electrons x Angstroem
Tr[quadrupol] -14416.521868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008102 eV
added-field ion interaction 20.121595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22405E+01 rms(broyden)= 0.22405E+01
rms(prec ) = 0.29021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6206
2.0642 0.5966 0.5966 0.5450 0.1249 0.3981 0.3981 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.76576379
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403042.44656829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58934581
PAW double counting = 62258.78305292 -60640.14679160
entropy T*S EENTRO = 0.00143413
eigenvalues EBANDS = -2418.18557662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.45745900 eV
energy without entropy = -374.45889313 energy(sigma->0) = -374.45793704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) : 0.1672992E+00 (-0.1494302E+00)
number of electron 674.0000011 magnetization 53.3502268
augmentation part 201.1650680 magnetization 37.5931503
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.580762 electrons x Angstroem
Tr[quadrupol] -14412.778443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009867 eV
added-field ion interaction 23.937978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14171E+01 rms(broyden)= 0.14171E+01
rms(prec ) = 0.16276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6231
2.1227 0.7361 0.7361 0.6000 0.4139 0.4139 0.1249 0.2582 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.58038164
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402969.04029744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.10313279
PAW double counting = 62312.19345530 -60693.98959819
entropy T*S EENTRO = -0.01175393
eigenvalues EBANDS = -2492.30736083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.29015979 eV
energy without entropy = -374.27840586 energy(sigma->0) = -374.28624181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10391
total energy-change (2. order) :-0.3787796E+01 (-0.1117102E+00)
number of electron 674.0000011 magnetization 51.3918114
augmentation part 201.1570973 magnetization 35.8433196
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.592361 electrons x Angstroem
Tr[quadrupol] -14409.514693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010265 eV
added-field ion interaction 42.089800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13424E+01 rms(broyden)= 0.13423E+01
rms(prec ) = 0.15269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
2.0744 0.7137 0.7137 0.7338 0.7338 0.4035 0.4035 0.1249 0.2462 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.73180568
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402910.66145148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.75916221
PAW double counting = 62534.66601235 -60918.05503675
entropy T*S EENTRO = -0.00850838
eigenvalues EBANDS = -2567.69181999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.07795550 eV
energy without entropy = -378.06944712 energy(sigma->0) = -378.07511938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10569
total energy-change (2. order) :-0.3835111E+01 (-0.1309092E+00)
number of electron 674.0000011 magnetization 49.3183798
augmentation part 200.7350727 magnetization 33.6873886
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.475480 electrons x Angstroem
Tr[quadrupol] -14410.421381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006614 eV
added-field ion interaction 22.435721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12111E+01 rms(broyden)= 0.12110E+01
rms(prec ) = 0.14083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
1.9398 1.0503 1.0503 0.7540 0.7540 0.3950 0.3950 0.3789 0.1249 0.2616
0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.08137808
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402974.74236452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.40913290
PAW double counting = 62520.11509433 -60901.27752577
entropy T*S EENTRO = -0.00551721
eigenvalues EBANDS = -2487.67514537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91306672 eV
energy without entropy = -381.90754951 energy(sigma->0) = -381.91122765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4000033E+01 (-0.1662813E+00)
number of electron 674.0000011 magnetization 46.4885041
augmentation part 200.3286489 magnetization 31.3641725
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.286937 electrons x Angstroem
Tr[quadrupol] -14412.774481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002409 eV
added-field ion interaction 10.114816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91286E+00 rms(broyden)= 0.91283E+00
rms(prec ) = 0.99547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6852
1.7450 1.7450 1.1192 0.7140 0.7140 0.6163 0.3802 0.3802 0.1249 0.2670
0.2289 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.76467873
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403052.51280280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56682149
PAW double counting = 62420.59980441 -60799.19478725
entropy T*S EENTRO = -0.00253686
eigenvalues EBANDS = -2401.31615824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.91309966 eV
energy without entropy = -385.91056280 energy(sigma->0) = -385.91225404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.4580181E+01 (-0.1232253E+00)
number of electron 674.0000011 magnetization 44.1345026
augmentation part 200.2336276 magnetization 29.4314168
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.198767 electrons x Angstroem
Tr[quadrupol] -14413.320926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001156 eV
added-field ion interaction 10.564993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69746E+00 rms(broyden)= 0.69745E+00
rms(prec ) = 0.79867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
1.9083 1.9083 1.1730 0.7030 0.7030 0.6967 0.4020 0.4020 0.4331 0.1249
0.2487 0.2487 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.21610776
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403076.05130293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.36137435
PAW double counting = 62383.50533566 -60761.47487907
entropy T*S EENTRO = -0.00557761
eigenvalues EBANDS = -2380.22622013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.49328112 eV
energy without entropy = -390.48770351 energy(sigma->0) = -390.49142192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10799
total energy-change (2. order) :-0.3232550E+01 (-0.7923482E-01)
number of electron 674.0000011 magnetization 41.4315140
augmentation part 200.3129674 magnetization 27.5784380
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.218158 electrons x Angstroem
Tr[quadrupol] -14412.404160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001392 eV
added-field ion interaction 12.246582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84460E+00 rms(broyden)= 0.84459E+00
rms(prec ) = 0.10537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7254
2.1214 2.1214 0.9667 0.9667 0.7563 0.7563 0.5685 0.3992 0.3992 0.1249
0.2979 0.2635 0.2271 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.89746051
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403056.81102759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.28444320
PAW double counting = 62370.05944279 -60748.51324585
entropy T*S EENTRO = -0.01230364
eigenvalues EBANDS = -2401.81248145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.72583118 eV
energy without entropy = -393.71352753 energy(sigma->0) = -393.72172996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11357
total energy-change (2. order) :-0.3396645E+01 (-0.1036170E+00)
number of electron 674.0000011 magnetization 39.6395125
augmentation part 200.3798148 magnetization 26.8265615
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.254697 electrons x Angstroem
Tr[quadrupol] -14411.854151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001898 eV
added-field ion interaction 14.297750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91394E+00 rms(broyden)= 0.91393E+00
rms(prec ) = 0.11518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
2.2060 2.2060 0.9978 0.9978 0.7778 0.7778 0.4645 0.4645 0.3916 0.3916
0.1249 0.3023 0.2451 0.2302 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.94812266
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403041.66329963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.08062308
PAW double counting = 62276.93972779 -60655.21746524
entropy T*S EENTRO = -0.01427335
eigenvalues EBANDS = -2420.37779279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.12247662 eV
energy without entropy = -397.10820327 energy(sigma->0) = -397.11771884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.1611800E+01 (-0.4708543E-01)
number of electron 674.0000011 magnetization 36.7748508
augmentation part 200.3644917 magnetization 24.6577480
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.270241 electrons x Angstroem
Tr[quadrupol] -14412.029538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002136 eV
added-field ion interaction 15.170342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87000E+00 rms(broyden)= 0.87000E+00
rms(prec ) = 0.10870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7574
2.3839 2.3839 1.2361 1.2361 0.7175 0.7175 0.6592 0.6592 0.3903 0.3903
0.1249 0.3307 0.2490 0.2456 0.1862 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.82047594
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403043.69802700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.03509103
PAW double counting = 62220.12977040 -60598.19881056
entropy T*S EENTRO = -0.01649634
eigenvalues EBANDS = -2419.98816125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.73427693 eV
energy without entropy = -398.71778058 energy(sigma->0) = -398.72877815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11648
total energy-change (2. order) :-0.2408909E+01 (-0.7867253E-01)
number of electron 674.0000011 magnetization 32.8085757
augmentation part 200.3076136 magnetization 21.8334347
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.248180 electrons x Angstroem
Tr[quadrupol] -14412.756448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001802 eV
added-field ion interaction 13.931891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80248E+00 rms(broyden)= 0.80247E+00
rms(prec ) = 0.98664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8079
3.2064 2.3535 1.4089 1.4089 0.7131 0.7131 0.6847 0.6847 0.4730 0.3947
0.3947 0.1249 0.2996 0.2581 0.2301 0.1866 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.58236008
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403058.39259537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.32437394
PAW double counting = 62155.91682403 -60533.78709393
entropy T*S EENTRO = -0.01700171
eigenvalues EBANDS = -2404.95193428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.14318639 eV
energy without entropy = -401.12618468 energy(sigma->0) = -401.13751915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12279
total energy-change (2. order) :-0.2858507E+01 (-0.1072735E+00)
number of electron 674.0000011 magnetization 30.3897515
augmentation part 200.1874665 magnetization 21.2197309
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.150825 electrons x Angstroem
Tr[quadrupol] -14414.278721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000665 eV
added-field ion interaction 8.466777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71151E+00 rms(broyden)= 0.71150E+00
rms(prec ) = 0.84170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
3.4815 2.4447 1.4767 1.4767 0.7181 0.7181 0.6802 0.6802 0.5535 0.3932
0.3932 0.1249 0.3136 0.2626 0.2368 0.2368 0.1863 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.11838262
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403088.26822846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.21589675
PAW double counting = 62072.19238195 -60449.74508952
entropy T*S EENTRO = -0.02417162
eigenvalues EBANDS = -2370.67274602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.00169345 eV
energy without entropy = -403.97752183 energy(sigma->0) = -403.99363624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.1707813E+01 (-0.3496434E-01)
number of electron 674.0000011 magnetization 28.5942958
augmentation part 200.1308220 magnetization 20.4163996
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.039558 electrons x Angstroem
Tr[quadrupol] -14415.659472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 3.755005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60586E+00 rms(broyden)= 0.60586E+00
rms(prec ) = 0.69767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7979
3.6670 2.4506 1.5117 1.5117 0.7198 0.7198 0.6612 0.6612 0.4881 0.3995
0.3995 0.3397 0.3397 0.1249 0.2958 0.2578 0.2295 0.1866 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40722969
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403108.07777113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.83835736
PAW double counting = 62008.59146702 -60385.82781163
entropy T*S EENTRO = -0.02336896
eigenvalues EBANDS = -2346.79948993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.70950673 eV
energy without entropy = -405.68613777 energy(sigma->0) = -405.70171708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11141
total energy-change (2. order) :-0.1363786E+01 (-0.1817013E-01)
number of electron 674.0000011 magnetization 25.6172802
augmentation part 200.0998383 magnetization 18.1943484
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.018961 electrons x Angstroem
Tr[quadrupol] -14416.306817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.290677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54689E+00 rms(broyden)= 0.54689E+00
rms(prec ) = 0.60926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
3.9531 2.4283 1.5633 1.5633 0.7316 0.7316 0.6585 0.6585 0.6562 0.6562
0.3932 0.3932 0.4223 0.1249 0.2980 0.2568 0.2305 0.2082 0.1864 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36158288
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403120.01794680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.67338627
PAW double counting = 61970.66860597 -60347.76430962
entropy T*S EENTRO = -0.02508162
eigenvalues EBANDS = -2330.15141032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.07329239 eV
energy without entropy = -407.04821077 energy(sigma->0) = -407.06493185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12134
total energy-change (2. order) :-0.1916622E+01 (-0.3668303E-01)
number of electron 674.0000011 magnetization 24.0942437
augmentation part 200.0613263 magnetization 18.0881329
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.106415 electrons x Angstroem
Tr[quadrupol] -14417.501696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -10.101254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52669E+00 rms(broyden)= 0.52669E+00
rms(prec ) = 0.56349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7764
3.9529 2.4275 1.5626 1.5626 0.7314 0.7314 0.6571 0.6571 0.6559 0.6559
0.3932 0.3932 0.4217 0.1249 0.2980 0.2568 0.2305 0.2081 0.1864 0.1900
0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.55068564
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403136.65457042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06972104
PAW double counting = 61926.96505294 -60303.99925115
entropy T*S EENTRO = -0.02747738
eigenvalues EBANDS = -2305.07595605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98991453 eV
energy without entropy = -408.96243715 energy(sigma->0) = -408.98075541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11011
total energy-change (2. order) :-0.8875635E+00 (-0.8465354E-02)
number of electron 674.0000011 magnetization 26.5812479
augmentation part 200.0367082 magnetization 21.3611841
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.177800 electrons x Angstroem
Tr[quadrupol] -14418.142747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000925 eV
added-field ion interaction -12.633490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53193E+00 rms(broyden)= 0.53193E+00
rms(prec ) = 0.57113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
4.1893 1.8971 2.1901 1.4545 1.4545 0.7354 0.7354 0.8223 0.8223 0.6777
0.6777 0.3922 0.3922 0.3942 0.1249 0.3015 0.2563 0.2499 0.2309 0.1865
0.1942 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.01785644
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403144.31275298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30407038
PAW double counting = 61906.99834310 -60284.00525572
entropy T*S EENTRO = -0.02370561
eigenvalues EBANDS = -2295.03791446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87747799 eV
energy without entropy = -409.85377238 energy(sigma->0) = -409.86957612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) : 0.1131052E+01 (-0.1412437E-01)
number of electron 674.0000011 magnetization 29.6190291
augmentation part 200.0896687 magnetization 22.9954354
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.071936 electrons x Angstroem
Tr[quadrupol] -14417.149259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -4.252875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52312E+00 rms(broyden)= 0.52312E+00
rms(prec ) = 0.56167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9314
4.4204 3.7965 2.1624 1.4106 1.4106 1.0119 1.0119 0.7314 0.7314 0.7083
0.7083 0.4828 0.3920 0.3920 0.1249 0.3391 0.2933 0.2578 0.2525 0.2303
0.1866 0.1941 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39924453
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403130.26470650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28614240
PAW double counting = 61951.59790924 -60328.85990295
entropy T*S EENTRO = -0.02758815
eigenvalues EBANDS = -2317.05940556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.74642613 eV
energy without entropy = -408.71883798 energy(sigma->0) = -408.73723008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11941
total energy-change (2. order) : 0.4712911E+00 (-0.1502523E-01)
number of electron 674.0000011 magnetization 32.8667876
augmentation part 200.1269661 magnetization 24.4460602
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.014545 electrons x Angstroem
Tr[quadrupol] -14416.188685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.773111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51811E+00 rms(broyden)= 0.51810E+00
rms(prec ) = 0.55276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
5.5411 4.5746 2.2310 1.3800 1.3800 1.1608 1.1608 0.7288 0.7288 0.7086
0.7086 0.5117 0.3916 0.3916 0.1249 0.3451 0.3127 0.2910 0.2550 0.2392
0.2300 0.1866 0.1940 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42537605
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403117.39980573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.88954085
PAW double counting = 61984.92508041 -60362.35434542
entropy T*S EENTRO = -0.02026449
eigenvalues EBANDS = -2334.92259756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.27513502 eV
energy without entropy = -408.25487053 energy(sigma->0) = -408.26838019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12054
total energy-change (2. order) :-0.2962921E+00 (-0.1497259E-01)
number of electron 674.0000011 magnetization 35.1121210
augmentation part 200.1194844 magnetization 25.3255904
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.055991 electrons x Angstroem
Tr[quadrupol] -14415.572519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction 2.808997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54319E+00 rms(broyden)= 0.54318E+00
rms(prec ) = 0.55756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9787
5.9877 4.5345 2.2498 1.3831 1.3831 1.1683 1.1683 0.7285 0.7285 0.7059
0.7059 0.5004 0.3916 0.3916 0.1249 0.3340 0.3340 0.2933 0.2548 0.2395
0.2300 0.1866 0.1940 0.1716 0.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.46117660
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403111.18097986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.05416602
PAW double counting = 61991.44747562 -60368.80225255
entropy T*S EENTRO = -0.00949888
eigenvalues EBANDS = -2343.72339497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.57142716 eV
energy without entropy = -408.56192828 energy(sigma->0) = -408.56826087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10360
total energy-change (2. order) : 0.8458064E-01 (-0.3941308E-02)
number of electron 674.0000011 magnetization 22.4564015
augmentation part 200.1256287 magnetization 12.1075263
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.105056 electrons x Angstroem
Tr[quadrupol] -14414.906791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000323 eV
added-field ion interaction 4.957136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58661E+00 rms(broyden)= 0.58660E+00
rms(prec ) = 0.59212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9412
6.3165 1.9662 1.9662 2.1414 1.5360 1.5360 1.0519 1.0519 0.7289 0.7289
0.7123 0.7123 0.5929 0.3916 0.3916 0.4002 0.1249 0.3400 0.2959 0.2547
0.2505 0.2304 0.1866 0.1938 0.1973 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.60908410
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403103.27300919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.31915183
PAW double counting = 62001.73853234 -60379.07783845
entropy T*S EENTRO = -0.00750914
eigenvalues EBANDS = -2353.97713888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.48684652 eV
energy without entropy = -408.47933739 energy(sigma->0) = -408.48434348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15268
total energy-change (2. order) :-0.2921912E+01 (-0.1211127E+00)
number of electron 674.0000011 magnetization 12.1796600
augmentation part 200.0196671 magnetization 6.8302045
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.302027 electrons x Angstroem
Tr[quadrupol] -14420.120813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002669 eV
added-field ion interaction -10.646742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56536E+00 rms(broyden)= 0.56532E+00
rms(prec ) = 0.57388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
9.0894 2.3625 2.3625 2.1551 1.6443 1.6443 1.0759 1.0759 0.7282 0.7282
0.7087 0.7087 0.5632 0.5632 0.3917 0.3917 0.3611 0.1249 0.3034 0.2834
0.2582 0.2470 0.2303 0.1718 0.1866 0.1942 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.00286068
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403170.88461443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29997191
PAW double counting = 61887.14224961 -60264.13273572
entropy T*S EENTRO = -0.02898639
eigenvalues EBANDS = -2270.98938460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40875808 eV
energy without entropy = -411.37977169 energy(sigma->0) = -411.39909595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14960
total energy-change (2. order) :-0.1327472E+01 (-0.7684340E-01)
number of electron 674.0000011 magnetization 12.3741207
augmentation part 199.2362471 magnetization 10.6324939
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.635987 electrons x Angstroem
Tr[quadrupol] -14424.838139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011833 eV
added-field ion interaction -18.624098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89699E+00 rms(broyden)= 0.89507E+00
rms(prec ) = 0.10195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
9.0636 2.3614 2.3614 2.1535 1.6388 1.6388 1.0794 1.0794 0.7282 0.7282
0.7091 0.7091 0.5628 0.5628 0.3917 0.3917 0.3610 0.1249 0.3035 0.2833
0.2582 0.2469 0.2303 0.1866 0.1942 0.1903 0.1718 0.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.01633966
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403227.43108333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50532282
PAW double counting = 61769.07518368 -60145.50649448
entropy T*S EENTRO = 0.00695668
eigenvalues EBANDS = -2207.58433609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73623020 eV
energy without entropy = -412.74318688 energy(sigma->0) = -412.73854910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10665
total energy-change (2. order) :-0.1463327E+00 (-0.2287444E-02)
number of electron 674.0000011 magnetization 11.2187879
augmentation part 199.2114619 magnetization 9.4828799
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.609134 electrons x Angstroem
Tr[quadrupol] -14423.877180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010855 eV
added-field ion interaction -39.646777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91996E+00 rms(broyden)= 0.91987E+00
rms(prec ) = 0.10497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0129
9.4302 2.4056 2.4056 2.1597 1.6417 1.6417 1.0566 1.0566 0.7281 0.7281
0.6951 0.6951 0.5723 0.5723 0.3917 0.3917 0.3624 0.1249 0.3034 0.2836
0.2584 0.2469 0.2303 0.1866 0.1941 0.1904 0.1718 0.1244 0.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.99463912
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403228.75654511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37132859
PAW double counting = 61771.08745939 -60147.54477268
entropy T*S EENTRO = 0.00587883
eigenvalues EBANDS = -2185.22243190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88256288 eV
energy without entropy = -412.88844172 energy(sigma->0) = -412.88452249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11612
total energy-change (2. order) :-0.1764787E+00 (-0.6676396E-02)
number of electron 674.0000011 magnetization 11.1843895
augmentation part 199.5359663 magnetization 8.8671292
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.556121 electrons x Angstroem
Tr[quadrupol] -14423.824705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009048 eV
added-field ion interaction -46.151833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75438E+00 rms(broyden)= 0.75340E+00
rms(prec ) = 0.86136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9883
9.5035 2.3972 2.3972 2.1603 1.6389 1.6389 1.0525 1.0525 0.7281 0.7281
0.6860 0.6860 0.5793 0.5793 0.3917 0.3917 0.3636 0.1366 0.1249 0.3040
0.2842 0.2585 0.2470 0.2303 0.1866 0.1941 0.1906 0.1718 0.1736 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.49138999
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403231.14471968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31214048
PAW double counting = 61779.88415080 -60156.27747207
entropy T*S EENTRO = 0.00886465
eigenvalues EBANDS = -2176.51527664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.05904161 eV
energy without entropy = -413.06790626 energy(sigma->0) = -413.06199649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10554
total energy-change (2. order) :-0.8657851E-01 (-0.1083551E-02)
number of electron 674.0000011 magnetization 11.4212786
augmentation part 199.5475317 magnetization 9.0592490
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.509686 electrons x Angstroem
Tr[quadrupol] -14423.537171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007600 eV
added-field ion interaction -46.860328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79497E+00 rms(broyden)= 0.79493E+00
rms(prec ) = 0.93006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
9.5373 2.2313 2.2313 2.0977 1.6733 1.6733 1.0412 1.0412 0.6276 0.7283
0.7283 0.7052 0.7052 0.5701 0.5701 0.3917 0.3917 0.3138 0.3138 0.3580
0.1249 0.3044 0.2845 0.2588 0.2449 0.2307 0.1719 0.1866 0.1954 0.1954
0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.78434288
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403229.50346235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23644384
PAW double counting = 61784.21922815 -60160.59036958
entropy T*S EENTRO = 0.00946061
eigenvalues EBANDS = -2177.48314453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14562012 eV
energy without entropy = -413.15508073 energy(sigma->0) = -413.14877366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10989
total energy-change (2. order) : 0.3166582E+00 (-0.1976848E-02)
number of electron 674.0000011 magnetization 4.8075340
augmentation part 199.9225202 magnetization 3.0395767
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.461986 electrons x Angstroem
Tr[quadrupol] -14423.342970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006244 eV
added-field ion interaction -43.853178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66799E+00 rms(broyden)= 0.66660E+00
rms(prec ) = 0.84074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
12.8557 2.4699 2.4699 2.0091 1.6634 1.6634 1.0665 1.0665 0.7282 0.7282
0.7460 0.7460 0.4091 0.5992 0.5992 0.3918 0.3918 0.2865 0.2865 0.3754
0.1249 0.2974 0.2957 0.2957 0.2522 0.2305 0.2341 0.2341 0.1719 0.1866
0.1935 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.79284897
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403225.73340507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.58517300
PAW double counting = 61803.66734370 -60180.07068186
entropy T*S EENTRO = 0.00700223
eigenvalues EBANDS = -2184.25912378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.82896195 eV
energy without entropy = -412.83596418 energy(sigma->0) = -412.83129603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15809
total energy-change (2. order) :-0.6839165E+00 (-0.2406475E-01)
number of electron 674.0000011 magnetization 3.0108274
augmentation part 199.4724668 magnetization 3.1825168
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.726420 electrons x Angstroem
Tr[quadrupol] -14427.050160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015437 eV
added-field ion interaction -42.945874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79968E+00 rms(broyden)= 0.79863E+00
rms(prec ) = 0.97973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
13.7524 2.4886 2.4886 2.0127 1.6680 1.6680 1.0065 1.0065 0.8307 0.8307
0.7297 0.7297 0.6114 0.6114 0.3682 0.3915 0.3915 0.2838 0.2838 0.3780
0.3464 0.3464 0.1249 0.2947 0.2689 0.2633 0.2462 0.2304 0.1939 0.1866
0.1882 0.1718 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.69095939
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403262.57189072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14754576
PAW double counting = 61786.62453956 -60163.14552522
entropy T*S EENTRO = 0.01442993
eigenvalues EBANDS = -2148.45481797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51287841 eV
energy without entropy = -413.52730834 energy(sigma->0) = -413.51768839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13498
total energy-change (2. order) :-0.7791667E-01 (-0.5079686E-02)
number of electron 674.0000011 magnetization 3.0283611
augmentation part 199.7114556 magnetization 2.4595337
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.733627 electrons x Angstroem
Tr[quadrupol] -14426.878909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015745 eV
added-field ion interaction -54.316204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71241E+00 rms(broyden)= 0.71163E+00
rms(prec ) = 0.91633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
14.0040 2.4694 2.4694 2.0029 1.7246 1.7246 1.0014 1.0014 0.9019 0.9019
0.7309 0.7309 0.3786 0.6484 0.5629 0.4903 0.4903 0.3918 0.3918 0.2792
0.2792 0.3637 0.1249 0.3011 0.2921 0.2585 0.2469 0.2307 0.1718 0.1866
0.1937 0.1986 0.1897 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.32032143
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403261.34001771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03671991
PAW double counting = 61783.37332809 -60160.04613053
entropy T*S EENTRO = 0.00734563
eigenvalues EBANDS = -2138.12424277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.59079508 eV
energy without entropy = -413.59814071 energy(sigma->0) = -413.59324363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12530
total energy-change (2. order) :-0.2271466E+00 (-0.2583135E-02)
number of electron 674.0000011 magnetization 2.6215316
augmentation part 199.9519715 magnetization 2.5875065
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.724542 electrons x Angstroem
Tr[quadrupol] -14426.551887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015358 eV
added-field ion interaction -57.967098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63844E+00 rms(broyden)= 0.63807E+00
rms(prec ) = 0.85598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
15.7155 2.6167 2.6167 1.9116 1.7600 1.7600 1.1937 1.1937 0.8843 0.8843
0.7292 0.7292 0.6932 0.6932 0.3704 0.5834 0.5834 0.3917 0.3917 0.2763
0.2763 0.3736 0.3472 0.1249 0.2969 0.2754 0.2557 0.2417 0.2310 0.2115
0.1866 0.1928 0.1928 0.1720 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.66981569
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403250.39096087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74348610
PAW double counting = 61800.46556627 -60177.35425852
entropy T*S EENTRO = 0.00714525
eigenvalues EBANDS = -2145.14061643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81794165 eV
energy without entropy = -413.82508690 energy(sigma->0) = -413.82032340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14627
total energy-change (2. order) :-0.7062618E+00 (-0.8033787E-02)
number of electron 674.0000011 magnetization 2.2317256
augmentation part 199.6662570 magnetization 1.5347668
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.851191 electrons x Angstroem
Tr[quadrupol] -14427.426950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021196 eV
added-field ion interaction -42.703452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56360E+00 rms(broyden)= 0.56278E+00
rms(prec ) = 0.66354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
17.6067 2.5925 2.5925 2.1181 2.1181 1.5631 1.3678 1.3678 0.8720 0.8720
0.7286 0.7286 0.7445 0.7445 0.3719 0.5742 0.5742 0.3916 0.3916 0.4439
0.2779 0.2779 0.3588 0.1249 0.3134 0.2925 0.2567 0.2488 0.2389 0.2308
0.1866 0.1942 0.1934 0.1934 0.1720 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.92762316
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403239.80042128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66435064
PAW double counting = 61808.15204216 -60185.48762382
entropy T*S EENTRO = 0.01051982
eigenvalues EBANDS = -2170.17257500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52420344 eV
energy without entropy = -414.53472327 energy(sigma->0) = -414.52771005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13841
total energy-change (2. order) :-0.6825908E+00 (-0.5020317E-02)
number of electron 674.0000011 magnetization 0.6158421
augmentation part 200.0122883 magnetization 0.6045743
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.842244 electrons x Angstroem
Tr[quadrupol] -14427.462223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020753 eV
added-field ion interaction -29.689951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27712E+00 rms(broyden)= 0.27569E+00
rms(prec ) = 0.33252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
20.0949 2.3671 2.3671 2.2622 2.2622 1.4803 1.4803 1.5351 0.8533 0.8533
0.7287 0.7287 0.7803 0.7803 0.3716 0.5596 0.5596 0.4846 0.3916 0.3916
0.2782 0.2782 0.3912 0.3648 0.1249 0.2969 0.2969 0.2593 0.2481 0.2356
0.2303 0.1866 0.1941 0.1941 0.1941 0.1719 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.94156675
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403216.93660743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.66654973
PAW double counting = 61840.51106016 -60218.36818654
entropy T*S EENTRO = 0.00323813
eigenvalues EBANDS = -2205.20629591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20679425 eV
energy without entropy = -415.21003239 energy(sigma->0) = -415.20787363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12347
total energy-change (2. order) :-0.5950404E+00 (-0.2622382E-02)
number of electron 674.0000011 magnetization 0.4156387
augmentation part 200.0184236 magnetization 0.6582672
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.851836 electrons x Angstroem
Tr[quadrupol] -14426.775822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021228 eV
added-field ion interaction -47.818909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22918E+00 rms(broyden)= 0.22917E+00
rms(prec ) = 0.27149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
21.5507 2.2856 2.2856 2.3678 2.3678 1.5158 1.5158 1.4534 0.8860 0.8860
0.7299 0.7299 0.8284 0.8284 0.3715 0.5786 0.5786 0.5764 0.5764 0.3916
0.3916 0.2784 0.2784 0.3580 0.3580 0.1249 0.2995 0.2868 0.2568 0.2454
0.2299 0.2254 0.1866 0.1941 0.1940 0.1940 0.1719 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.81213408
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403205.29575284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88500651
PAW double counting = 61832.78854469 -60210.85153418
entropy T*S EENTRO = 0.00500400
eigenvalues EBANDS = -2198.32711780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80183468 eV
energy without entropy = -415.80683869 energy(sigma->0) = -415.80350269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10921
total energy-change (2. order) :-0.1353971E+00 (-0.8292733E-03)
number of electron 674.0000011 magnetization 0.7194852
augmentation part 200.0304167 magnetization 0.9369671
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.822658 electrons x Angstroem
Tr[quadrupol] -14425.891182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019799 eV
added-field ion interaction -53.544440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20234E+00 rms(broyden)= 0.20234E+00
rms(prec ) = 0.23313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
21.7658 2.4299 2.4299 2.2894 2.2894 1.5261 1.5261 1.3749 0.9499 0.9499
0.8770 0.8770 0.7299 0.7299 0.6424 0.6424 0.3715 0.5826 0.5826 0.3916
0.3916 0.2783 0.2783 0.3845 0.3629 0.1249 0.3159 0.2883 0.2810 0.2579
0.2454 0.2301 0.2264 0.1866 0.1941 0.1947 0.1947 0.1719 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.08803236
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403189.00443967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60811657
PAW double counting = 61839.20800250 -60217.45348458
entropy T*S EENTRO = 0.00397677
eigenvalues EBANDS = -2208.56931661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93723179 eV
energy without entropy = -415.94120856 energy(sigma->0) = -415.93855738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10582
total energy-change (2. order) :-0.9099099E-01 (-0.5093358E-03)
number of electron 674.0000011 magnetization 1.1300727
augmentation part 200.0790904 magnetization 1.3410744
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.785724 electrons x Angstroem
Tr[quadrupol] -14425.033500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018061 eV
added-field ion interaction -55.829078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17104E+00 rms(broyden)= 0.17101E+00
rms(prec ) = 0.19204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
21.8274 2.4533 2.4533 2.2718 2.2718 1.5640 1.5640 1.3096 1.0645 1.0645
0.9574 0.9574 0.7292 0.7292 0.6942 0.6942 0.3715 0.5845 0.5845 0.3916
0.3916 0.4530 0.2783 0.2783 0.3490 0.3490 0.1249 0.2929 0.2903 0.2576
0.2458 0.2301 0.2278 0.1719 0.1941 0.1941 0.1941 0.1866 0.1890 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.80513248
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403173.74732190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41778343
PAW double counting = 61846.89407297 -60225.25354363
entropy T*S EENTRO = 0.00469263
eigenvalues EBANDS = -2221.33091962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02822278 eV
energy without entropy = -416.03291541 energy(sigma->0) = -416.02978699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11066
total energy-change (2. order) :-0.1056878E+00 (-0.6736066E-03)
number of electron 674.0000011 magnetization 1.5121536
augmentation part 200.0806330 magnetization 1.5775539
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.748577 electrons x Angstroem
Tr[quadrupol] -14424.305465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016393 eV
added-field ion interaction -53.189637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13790E+00 rms(broyden)= 0.13790E+00
rms(prec ) = 0.14995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
21.7805 2.4495 2.4495 2.2493 2.2493 1.5872 1.5872 1.3973 1.1501 1.1501
0.9691 0.9691 0.7290 0.7290 0.7254 0.7254 0.3715 0.5711 0.5711 0.3916
0.3916 0.4587 0.2783 0.2783 0.3763 0.3393 0.3393 0.1249 0.3011 0.2862
0.2569 0.2457 0.2299 0.2236 0.1866 0.1941 0.1951 0.1951 0.1719 0.1618
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.44624068
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403156.18434838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20738074
PAW double counting = 61850.27022635 -60228.69541939
entropy T*S EENTRO = 0.00276864
eigenvalues EBANDS = -2241.36264004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13391054 eV
energy without entropy = -416.13667918 energy(sigma->0) = -416.13483342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11110
total energy-change (2. order) :-0.8253576E-01 (-0.5993221E-03)
number of electron 674.0000011 magnetization 1.6098308
augmentation part 200.1059907 magnetization 1.5966479
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.699015 electrons x Angstroem
Tr[quadrupol] -14423.504651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014295 eV
added-field ion interaction -49.668048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11637E+00 rms(broyden)= 0.11635E+00
rms(prec ) = 0.12224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
21.8210 2.4302 2.4302 2.2240 2.2240 1.7257 1.5391 1.5391 1.2912 1.2912
0.8801 0.8801 0.7289 0.7289 0.8014 0.8014 0.3715 0.5500 0.5500 0.5505
0.5505 0.3916 0.3916 0.2783 0.2783 0.3610 0.3610 0.1249 0.3060 0.2925
0.2799 0.2573 0.2452 0.2299 0.2265 0.1866 0.1941 0.1945 0.1945 0.1719
0.1616 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.96992823
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403136.58188495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02723650
PAW double counting = 61851.54848797 -60229.99874855
entropy T*S EENTRO = 0.00288518
eigenvalues EBANDS = -2264.36623154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21644630 eV
energy without entropy = -416.21933148 energy(sigma->0) = -416.21740803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11020
total energy-change (2. order) :-0.8677701E-01 (-0.5271906E-03)
number of electron 674.0000011 magnetization 1.6553118
augmentation part 200.1205853 magnetization 1.5919175
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.648629 electrons x Angstroem
Tr[quadrupol] -14422.861495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012308 eV
added-field ion interaction -44.152666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10764E+00 rms(broyden)= 0.10764E+00
rms(prec ) = 0.11157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
21.8123 2.6851 2.6851 2.2213 2.2213 2.1146 1.5243 1.5243 1.3743 1.3743
0.9119 0.9119 0.7292 0.7292 0.7985 0.7985 0.3715 0.6351 0.6351 0.5663
0.5663 0.3916 0.3916 0.2783 0.2783 0.4144 0.3491 0.3491 0.1249 0.2921
0.2921 0.2800 0.2571 0.2454 0.2299 0.2252 0.1866 0.1941 0.1947 0.1947
0.1719 0.1617 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.48729722
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403117.77757831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84940351
PAW double counting = 61849.54837686 -60228.00693738
entropy T*S EENTRO = 0.00277555
eigenvalues EBANDS = -2288.58844162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30322331 eV
energy without entropy = -416.30599886 energy(sigma->0) = -416.30414850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12448
total energy-change (2. order) :-0.9025132E-01 (-0.1366259E-02)
number of electron 674.0000011 magnetization 1.6046813
augmentation part 200.1454339 magnetization 1.4746776
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.556426 electrons x Angstroem
Tr[quadrupol] -14421.577009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009058 eV
added-field ion interaction -36.216161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11203E+00 rms(broyden)= 0.11203E+00
rms(prec ) = 0.11431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
21.7416 3.2386 3.2386 2.2450 2.2450 2.1387 1.5713 1.5713 1.3946 1.3946
0.9390 0.9390 0.7292 0.7292 0.8117 0.8117 0.7159 0.7159 0.3715 0.5916
0.5916 0.5125 0.3916 0.3916 0.2783 0.2783 0.3569 0.3569 0.1249 0.3168
0.2975 0.2846 0.2574 0.2533 0.2452 0.2300 0.2255 0.1866 0.1941 0.1946
0.1946 0.1719 0.1617 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.42705238
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403083.88190118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60141479
PAW double counting = 61846.24651988 -60224.74373221
entropy T*S EENTRO = 0.00227390
eigenvalues EBANDS = -2330.22698305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39347463 eV
energy without entropy = -416.39574853 energy(sigma->0) = -416.39423260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12319
total energy-change (2. order) :-0.4753858E-01 (-0.1445599E-02)
number of electron 674.0000011 magnetization 1.3889763
augmentation part 200.1372513 magnetization 1.1783426
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.479025 electrons x Angstroem
Tr[quadrupol] -14420.506770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006713 eV
added-field ion interaction -26.890670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12470E+00 rms(broyden)= 0.12466E+00
rms(prec ) = 0.12973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2362
21.7445 3.2733 2.1509 2.1509 2.4056 1.7212 1.3678 1.3678 1.3520 0.3855
0.8815 0.8815 0.8415 0.8415 0.6465 0.6465 0.5161 0.5161 0.2526 0.2526
0.5072 0.3677 0.3677 0.3817 0.3817 0.1262 0.3039 0.2923 0.2868 0.2456
0.2453 0.2343 0.2197 0.2197 0.1620 0.1651 0.1720 0.1891 0.1899 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.75488789
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403053.61552995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41254747
PAW double counting = 61853.16394295 -60231.77223195
entropy T*S EENTRO = 0.00107347
eigenvalues EBANDS = -2369.56758395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44101321 eV
energy without entropy = -416.44208668 energy(sigma->0) = -416.44137103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11668
total energy-change (2. order) :-0.6141940E-01 (-0.9219534E-03)
number of electron 674.0000011 magnetization 1.4810981
augmentation part 199.9163774 magnetization 0.8099499
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.479289 electrons x Angstroem
Tr[quadrupol] -14420.291973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006720 eV
added-field ion interaction -24.045491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28740E+00 rms(broyden)= 0.28615E+00
rms(prec ) = 0.33953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
21.7636 3.4678 2.1377 2.1377 2.4865 1.7683 1.5532 1.3540 1.3540 0.3823
0.8980 0.8980 0.8438 0.8438 0.6709 0.6709 0.5506 0.5506 0.5235 0.2261
0.2261 0.3793 0.3793 0.3746 0.3341 0.3341 0.1261 0.2977 0.2977 0.2641
0.2527 0.2527 0.2390 0.2343 0.2284 0.1636 0.1648 0.1720 0.1937 0.1884
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.60005967
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403045.38418369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32679566
PAW double counting = 61861.59562214 -60240.29289367
entropy T*S EENTRO = 0.00062585
eigenvalues EBANDS = -2380.53033943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50243261 eV
energy without entropy = -416.50305846 energy(sigma->0) = -416.50264123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11339
total energy-change (2. order) : 0.1354545E+00 (-0.5439371E-03)
number of electron 674.0000011 magnetization 1.2035940
augmentation part 200.1757461 magnetization 1.0844340
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.432239 electrons x Angstroem
Tr[quadrupol] -14419.698891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005466 eV
added-field ion interaction -21.685009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16348E+00 rms(broyden)= 0.16170E+00
rms(prec ) = 0.16249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
21.9864 3.2196 3.2196 2.2068 2.2068 1.7368 1.7368 1.3968 1.3968 0.9031
0.9031 0.3799 0.8534 0.8534 0.6873 0.6873 0.5775 0.5775 0.5347 0.2297
0.2297 0.3911 0.3911 0.3776 0.3404 0.3404 0.1251 0.3261 0.2916 0.2860
0.2509 0.2509 0.2565 0.2426 0.2338 0.2271 0.1635 0.1649 0.1720 0.1938
0.1882 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.96179624
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403032.05371070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43878544
PAW double counting = 61870.14831714 -60248.87743844
entropy T*S EENTRO = 0.00249039
eigenvalues EBANDS = -2396.16909901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36697808 eV
energy without entropy = -416.36946847 energy(sigma->0) = -416.36780821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12100
total energy-change (2. order) :-0.1041832E+00 (-0.9251346E-03)
number of electron 674.0000011 magnetization 1.2275434
augmentation part 200.1795201 magnetization 1.1615786
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.405853 electrons x Angstroem
Tr[quadrupol] -14419.474851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004819 eV
added-field ion interaction -17.939447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19204E+00 rms(broyden)= 0.19199E+00
rms(prec ) = 0.19760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
21.9972 3.2371 3.2371 2.2083 2.2083 1.8249 1.8249 1.4108 1.4108 0.3915
0.9028 0.9028 0.8474 0.8474 0.6816 0.6816 0.5818 0.5818 0.5315 0.4326
0.4326 0.2092 0.2092 0.3427 0.3427 0.3882 0.3686 0.3543 0.1264 0.3026
0.2936 0.2782 0.1636 0.1649 0.1720 0.1879 0.1879 0.1938 0.2446 0.2446
0.2421 0.2312 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.70800522
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403024.71473820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31680221
PAW double counting = 61873.36009377 -60252.10723520
entropy T*S EENTRO = 0.00289741
eigenvalues EBANDS = -2407.21886739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47116133 eV
energy without entropy = -416.47405874 energy(sigma->0) = -416.47212714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) : 0.2509381E-01 (-0.6347460E-03)
number of electron 674.0000011 magnetization 1.2870079
augmentation part 200.1744694 magnetization 1.2103341
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.387161 electrons x Angstroem
Tr[quadrupol] -14419.280770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004385 eV
added-field ion interaction -14.802948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21696E+00 rms(broyden)= 0.21696E+00
rms(prec ) = 0.22377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
22.0236 3.2818 3.2818 2.1688 2.1688 1.8751 1.8751 1.4256 1.4256 0.4174
0.8901 0.8901 0.8221 0.8221 0.6755 0.6755 0.6928 0.6928 0.5644 0.5644
0.5305 0.1867 0.1867 0.3509 0.3509 0.3801 0.3801 0.3805 0.1286 0.3052
0.2942 0.2795 0.2595 0.2595 0.2471 0.2440 0.2255 0.2320 0.1633 0.1721
0.1650 0.1873 0.1873 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.84493727
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403019.07921496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33059143
PAW double counting = 61878.49247467 -60257.24585006
entropy T*S EENTRO = 0.00273808
eigenvalues EBANDS = -2415.97362481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44606753 eV
energy without entropy = -416.44880560 energy(sigma->0) = -416.44698022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12523
total energy-change (2. order) : 0.1003513E+00 (-0.1725804E-02)
number of electron 674.0000011 magnetization 1.0991008
augmentation part 200.0854062 magnetization 0.8150850
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.365987 electrons x Angstroem
Tr[quadrupol] -14418.856148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003919 eV
added-field ion interaction -12.901391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21124E+00 rms(broyden)= 0.21098E+00
rms(prec ) = 0.22410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
18.1945 3.3901 2.8788 2.1250 2.1250 1.7747 1.2087 1.2087 0.4446 1.0388
1.0388 0.7618 0.7618 0.7265 0.7265 0.5685 0.5685 0.5604 0.5112 0.5112
0.1760 0.1760 0.1203 0.3639 0.3514 0.3514 0.3241 0.3189 0.2861 0.2751
0.1583 0.1661 0.1721 0.1876 0.1942 0.2136 0.2404 0.2404 0.2387 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.74696173
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403010.48742500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39106288
PAW double counting = 61882.88118764 -60261.63260788
entropy T*S EENTRO = -0.00147647
eigenvalues EBANDS = -2426.42530004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34571627 eV
energy without entropy = -416.34423980 energy(sigma->0) = -416.34522412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11969
total energy-change (2. order) : 0.8930003E-01 (-0.7751897E-03)
number of electron 674.0000011 magnetization 1.3075615
augmentation part 200.1295128 magnetization 1.1308216
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.344398 electrons x Angstroem
Tr[quadrupol] -14418.573656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003470 eV
added-field ion interaction -11.112819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25378E+00 rms(broyden)= 0.25377E+00
rms(prec ) = 0.25966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
18.0079 3.5037 2.7553 2.3189 2.3189 1.8291 1.4165 1.4165 0.4883 1.0241
1.0241 0.8176 0.8176 0.6846 0.6846 0.5820 0.5820 0.6085 0.5339 0.5339
0.1507 0.1507 0.1146 0.3727 0.3727 0.3742 0.3459 0.3196 0.1596 0.1659
0.1717 0.2903 0.1863 0.1932 0.2134 0.2766 0.2240 0.2559 0.2559 0.2432
0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.53598195
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403001.95043225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44350918
PAW double counting = 61876.50301344 -60255.20098455
entropy T*S EENTRO = -0.00033038
eigenvalues EBANDS = -2436.76905449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25641624 eV
energy without entropy = -416.25608586 energy(sigma->0) = -416.25630612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12360
total energy-change (2. order) : 0.7171075E-01 (-0.1604859E-02)
number of electron 674.0000011 magnetization 1.1796831
augmentation part 200.1727898 magnetization 1.0613220
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.315754 electrons x Angstroem
Tr[quadrupol] -14418.077078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002917 eV
added-field ion interaction -10.188565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32789E+00 rms(broyden)= 0.32786E+00
rms(prec ) = 0.33157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
18.2624 3.5020 2.7633 2.2967 2.2967 1.8531 0.8167 0.9978 0.9978 1.0794
1.0794 0.3130 0.9131 0.9131 0.7048 0.7048 0.6830 0.5611 0.5611 0.5444
0.5125 0.5125 0.1048 0.1048 0.3942 0.3942 0.3481 0.3385 0.3171 0.1653
0.1653 0.1717 0.1937 0.1854 0.2051 0.2854 0.2854 0.2727 0.2221 0.2360
0.2459 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.46078916
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402991.61155912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46412670
PAW double counting = 61878.21588505 -60256.91762100
entropy T*S EENTRO = 0.00163350
eigenvalues EBANDS = -2447.97984065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18470550 eV
energy without entropy = -416.18633899 energy(sigma->0) = -416.18525000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10724
total energy-change (2. order) :-0.2106786E-01 (-0.3665268E-03)
number of electron 674.0000011 magnetization 0.9758477
augmentation part 200.1722453 magnetization 0.8831845
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.328740 electrons x Angstroem
Tr[quadrupol] -14418.264851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003162 eV
added-field ion interaction -10.607586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30553E+00 rms(broyden)= 0.30553E+00
rms(prec ) = 0.30936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
18.5847 3.6967 2.7460 1.9348 2.1884 2.1884 1.7756 1.7756 1.0540 1.0540
0.9320 0.9320 0.4288 0.7711 0.7711 0.6452 0.6452 0.5636 0.5636 0.5271
0.5271 0.4055 0.4055 0.3903 0.3903 0.1120 0.1120 0.3484 0.3323 0.3103
0.1661 0.1661 0.1716 0.1846 0.1933 0.2052 0.2143 0.2874 0.2789 0.2695
0.2456 0.2366 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.04152340
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402995.59919629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46903275
PAW double counting = 61878.92586791 -60257.63320733
entropy T*S EENTRO = 0.00172192
eigenvalues EBANDS = -2443.59339657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20577336 eV
energy without entropy = -416.20749528 energy(sigma->0) = -416.20634733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12006
total energy-change (2. order) :-0.1020429E+00 (-0.1303417E-02)
number of electron 674.0000011 magnetization 0.7590802
augmentation part 200.1811995 magnetization 0.7255843
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.349430 electrons x Angstroem
Tr[quadrupol] -14418.515011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003572 eV
added-field ion interaction -11.275190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27280E+00 rms(broyden)= 0.27279E+00
rms(prec ) = 0.27715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
19.0466 3.3077 3.9383 2.7273 2.1031 2.1031 1.9230 1.9230 0.4049 1.0696
1.0696 0.9087 0.9087 0.9091 0.6383 0.6383 0.6916 0.6916 0.4328 0.4328
0.5257 0.5257 0.5479 0.1131 0.1131 0.3733 0.3733 0.3606 0.3436 0.3436
0.3042 0.1660 0.1660 0.1716 0.1845 0.1931 0.2047 0.2153 0.2871 0.2803
0.2693 0.2455 0.2376 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.37350880
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403001.06872696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41446697
PAW double counting = 61880.27987632 -60258.99596436
entropy T*S EENTRO = 0.00271123
eigenvalues EBANDS = -2437.49556911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30781624 eV
energy without entropy = -416.31052747 energy(sigma->0) = -416.30871998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13293
total energy-change (2. order) :-0.1208446E+00 (-0.1966949E-02)
number of electron 674.0000011 magnetization 0.5585524
augmentation part 200.1804350 magnetization 0.5557923
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.373478 electrons x Angstroem
Tr[quadrupol] -14418.740497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004081 eV
added-field ion interaction -12.051173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22098E+00 rms(broyden)= 0.22098E+00
rms(prec ) = 0.22655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
7.6173 3.2253 3.7016 2.2480 2.2480 2.4046 1.8988 1.5424 1.5424 0.4337
0.9456 0.8325 0.8325 0.7019 0.7019 0.5553 0.5553 0.5147 0.5147 0.5056
0.0749 0.3979 0.3408 0.3408 0.2332 0.2332 0.1599 0.1654 0.1722 0.2144
0.2144 0.1922 0.2029 0.2937 0.2905 0.2580 0.2580 0.2758 0.2495 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.59701694
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403006.46379788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33879588
PAW double counting = 61880.60657545 -60259.32206950
entropy T*S EENTRO = 0.00272718
eigenvalues EBANDS = -2431.36978978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42866085 eV
energy without entropy = -416.43138803 energy(sigma->0) = -416.42956991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14928
total energy-change (2. order) :-0.1976867E+00 (-0.4565805E-02)
number of electron 674.0000011 magnetization 0.4208427
augmentation part 200.1714127 magnetization 0.4105776
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.410506 electrons x Angstroem
Tr[quadrupol] -14419.240382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004930 eV
added-field ion interaction -9.571582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12803E+00 rms(broyden)= 0.12802E+00
rms(prec ) = 0.13332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0036
7.8883 4.0509 4.4871 2.1592 2.1592 2.5533 2.2119 1.5682 1.5682 0.4289
1.0224 0.8270 0.8270 0.7159 0.7159 0.6345 0.5425 0.5425 0.5076 0.5076
0.4468 0.0779 0.3953 0.3445 0.2396 0.2396 0.3247 0.2072 0.2072 0.1605
0.1655 0.1722 0.1920 0.2022 0.2942 0.2900 0.2709 0.2534 0.2534 0.2517
0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.07575916
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403014.21274697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18629900
PAW double counting = 61877.30012739 -60255.99427853
entropy T*S EENTRO = 0.00090722
eigenvalues EBANDS = -2426.16429570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62634757 eV
energy without entropy = -416.62725478 energy(sigma->0) = -416.62664997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15720
total energy-change (2. order) :-0.1639754E+00 (-0.3710003E-02)
number of electron 674.0000011 magnetization 0.2196836
augmentation part 200.1624111 magnetization 0.1946610
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.437723 electrons x Angstroem
Tr[quadrupol] -14419.307443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005605 eV
added-field ion interaction -8.900193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60035E-01 rms(broyden)= 0.60029E-01
rms(prec ) = 0.67376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
8.3849 4.5549 4.9018 2.6351 2.0978 2.0978 2.1844 1.5855 1.5855 1.1721
0.4254 0.8603 0.8603 0.7303 0.7303 0.7360 0.5420 0.5420 0.5422 0.5422
0.4862 0.0779 0.3981 0.3433 0.3371 0.3371 0.2338 0.2338 0.2057 0.2057
0.1603 0.1654 0.1722 0.1917 0.2044 0.2956 0.2785 0.2663 0.2585 0.2441
0.2441 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.74647241
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403016.60719720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05136011
PAW double counting = 61880.45910782 -60259.14011720
entropy T*S EENTRO = 0.00057664
eigenvalues EBANDS = -2424.48240639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79032297 eV
energy without entropy = -416.79089961 energy(sigma->0) = -416.79051518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14233
total energy-change (2. order) :-0.5479782E-01 (-0.1427994E-02)
number of electron 674.0000011 magnetization 0.0153238
augmentation part 200.1623024 magnetization -0.0008269
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.448819 electrons x Angstroem
Tr[quadrupol] -14419.230811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005893 eV
added-field ion interaction -9.125814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37605E-01 rms(broyden)= 0.37596E-01
rms(prec ) = 0.45672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
8.8378 4.8919 5.1794 2.0968 2.0968 2.5810 2.1486 1.6147 1.6147 1.5759
0.4248 0.8848 0.8848 0.7906 0.7297 0.7297 0.5577 0.5577 0.5444 0.5444
0.5277 0.4989 0.0740 0.3944 0.1953 0.1953 0.3469 0.3290 0.2527 0.2527
0.1604 0.1654 0.1721 0.1915 0.1950 0.3018 0.2948 0.2737 0.2737 0.2563
0.2340 0.2455 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.52056393
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403015.43780270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98936282
PAW double counting = 61879.26666806 -60257.94563752
entropy T*S EENTRO = 0.00040732
eigenvalues EBANDS = -2425.42056357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84512079 eV
energy without entropy = -416.84552812 energy(sigma->0) = -416.84525657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13488
total energy-change (2. order) :-0.2726839E-01 (-0.1011813E-02)
number of electron 674.0000011 magnetization -0.0972428
augmentation part 200.1618487 magnetization -0.0928002
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.459358 electrons x Angstroem
Tr[quadrupol] -14419.207350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006173 eV
added-field ion interaction -9.340097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58200E-01 rms(broyden)= 0.58190E-01
rms(prec ) = 0.62900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
9.3809 5.7287 4.8858 2.1971 2.1971 2.4662 2.4662 1.6473 1.6473 1.6733
0.4336 0.8868 0.8868 0.9086 0.7183 0.7183 0.7053 0.5573 0.5573 0.5581
0.5288 0.5288 0.0724 0.1875 0.1875 0.3988 0.3988 0.3442 0.3331 0.1620
0.1652 0.1720 0.1884 0.1992 0.2121 0.2981 0.2917 0.2917 0.2786 0.2401
0.2401 0.2564 0.2487 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.30600096
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403014.61832093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94344943
PAW double counting = 61875.37833328 -60254.05348265
entropy T*S EENTRO = 0.00077123
eigenvalues EBANDS = -2426.01102135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87238918 eV
energy without entropy = -416.87316040 energy(sigma->0) = -416.87264625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12284
total energy-change (2. order) :-0.5161705E-01 (-0.1718326E-03)
number of electron 674.0000011 magnetization -0.0214339
augmentation part 200.1701971 magnetization -0.0030980
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.450826 electrons x Angstroem
Tr[quadrupol] -14417.714508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005946 eV
added-field ion interaction -32.033159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57372E-01 rms(broyden)= 0.57371E-01
rms(prec ) = 0.60129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1366
9.8407 5.7486 5.1512 2.3924 2.3924 2.0063 2.0063 1.9194 1.3876 1.3876
0.2810 0.7398 0.7398 0.7486 0.6936 0.6936 0.6677 0.0579 0.5075 0.5075
0.5377 0.1109 0.4219 0.4219 0.4194 0.1660 0.1685 0.1838 0.1838 0.2797
0.2797 0.3313 0.2136 0.2291 0.2414 0.2629 0.2629 0.2843 0.3011 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.61316627
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -403007.51362748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88419130
PAW double counting = 61873.39764240 -60252.07706431
entropy T*S EENTRO = 0.00047947
eigenvalues EBANDS = -2410.41067474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92400623 eV
energy without entropy = -416.92448570 energy(sigma->0) = -416.92416606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12360
total energy-change (2. order) :-0.7112776E-01 (-0.2604426E-03)
number of electron 674.0000011 magnetization -0.0196519
augmentation part 200.1774670 magnetization -0.0224659
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.435724 electrons x Angstroem
Tr[quadrupol] -14416.851730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005554 eV
added-field ion interaction -41.360303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41586E-01 rms(broyden)= 0.41580E-01
rms(prec ) = 0.43663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
10.1138 5.1459 5.6851 2.5459 2.0120 2.0120 2.2601 1.8122 1.4123 1.4123
0.2805 0.7339 0.7339 0.7818 0.7818 0.6540 0.6063 0.6063 0.4887 0.4887
0.0595 0.4845 0.4191 0.4191 0.1104 0.3089 0.3089 0.1662 0.1676 0.1829
0.1836 0.3214 0.3214 0.2906 0.2906 0.2858 0.2080 0.2265 0.2638 0.2530
0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.28641354
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402999.90971508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81956082
PAW double counting = 61872.83643215 -60251.51010007
entropy T*S EENTRO = 0.00050142
eigenvalues EBANDS = -2408.70010763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99513400 eV
energy without entropy = -416.99563542 energy(sigma->0) = -416.99530114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) :-0.1700873E-01 (-0.1751566E-04)
number of electron 674.0000011 magnetization -0.0266345
augmentation part 200.1780659 magnetization -0.0322624
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.434827 electrons x Angstroem
Tr[quadrupol] -14416.542145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005531 eV
added-field ion interaction -46.464654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40774E-01 rms(broyden)= 0.40773E-01
rms(prec ) = 0.42686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
10.5146 5.6582 5.0775 2.9213 1.9975 1.9975 2.0974 1.6157 1.6157 1.0556
1.0556 1.0227 0.2834 0.7505 0.7505 0.6354 0.6354 0.6561 0.5348 0.5011
0.5011 0.0597 0.4521 0.4521 0.1104 0.3332 0.3332 0.3620 0.3304 0.1663
0.1679 0.1852 0.1852 0.1934 0.3118 0.2882 0.2882 0.2799 0.2263 0.2504
0.2504 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.18208520
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402998.88887743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80529166
PAW double counting = 61873.11517973 -60251.78710356
entropy T*S EENTRO = 0.00045876
eigenvalues EBANDS = -2404.62105794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01214273 eV
energy without entropy = -417.01260149 energy(sigma->0) = -417.01229565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11126
total energy-change (2. order) :-0.1725924E-01 (-0.1010617E-03)
number of electron 674.0000011 magnetization -0.0530013
augmentation part 200.1809919 magnetization -0.0554376
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.427274 electrons x Angstroem
Tr[quadrupol] -14416.347802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005341 eV
added-field ion interaction -48.207129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28866E-01 rms(broyden)= 0.28865E-01
rms(prec ) = 0.31077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
10.6130 5.8918 5.2516 3.0360 1.9361 1.9361 2.1115 1.6286 1.6286 1.4173
1.4173 0.2838 0.9305 0.7421 0.7421 0.7146 0.6699 0.6699 0.5530 0.5058
0.5058 0.0567 0.3921 0.3921 0.4343 0.4343 0.1083 0.3816 0.3266 0.3266
0.1659 0.1692 0.1852 0.1852 0.1926 0.2959 0.2862 0.2845 0.2283 0.2629
0.2481 0.2481 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.43980071
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402996.69792542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79322714
PAW double counting = 61873.22039261 -60251.89263841
entropy T*S EENTRO = 0.00048717
eigenvalues EBANDS = -2405.07462662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02940197 eV
energy without entropy = -417.02988914 energy(sigma->0) = -417.02956436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.1289866E-01 (-0.4578916E-04)
number of electron 674.0000011 magnetization 0.0204586
augmentation part 200.1832771 magnetization 0.0259469
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.413922 electrons x Angstroem
Tr[quadrupol] -14417.180702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005012 eV
added-field ion interaction -29.410922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25123E-01 rms(broyden)= 0.25122E-01
rms(prec ) = 0.29514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
10.5658 8.1355 5.4181 2.6740 2.6740 1.6707 1.6707 1.6862 1.6862 1.7740
1.6211 0.2826 0.9629 0.7327 0.7327 0.7564 0.7230 0.7230 0.5715 0.5413
0.5413 0.0490 0.4350 0.4350 0.4961 0.1079 0.4020 0.3446 0.3446 0.1658
0.1698 0.1841 0.1841 0.1879 0.3174 0.3063 0.2965 0.2869 0.2777 0.2640
0.2279 0.2419 0.2419 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.23633688
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402994.64229064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78409557
PAW double counting = 61873.91184239 -60252.58500739
entropy T*S EENTRO = 0.00056800
eigenvalues EBANDS = -2425.92972628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04230063 eV
energy without entropy = -417.04286863 energy(sigma->0) = -417.04248996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10780
total energy-change (2. order) :-0.7418559E-02 (-0.3394224E-04)
number of electron 674.0000011 magnetization 0.0118513
augmentation part 200.1843049 magnetization 0.0048936
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.407666 electrons x Angstroem
Tr[quadrupol] -14417.438402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004862 eV
added-field ion interaction -21.668534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17379E-01 rms(broyden)= 0.17378E-01
rms(prec ) = 0.20469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
10.1464 8.1593 4.1747 2.9550 2.2338 1.8220 1.8220 1.8850 1.4508 0.3673
1.0688 0.8172 0.8172 0.8449 0.6905 0.6480 0.6480 0.0347 0.5056 0.5056
0.5039 0.5039 0.3812 0.3812 0.0926 0.4009 0.1660 0.1660 0.3481 0.1971
0.2167 0.2167 0.2353 0.2488 0.2488 0.3033 0.2772 0.2875 0.2875 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.97887496
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402992.01248824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77980048
PAW double counting = 61875.09586131 -60253.76953489
entropy T*S EENTRO = 0.00057444
eigenvalues EBANDS = -2436.30468810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04971919 eV
energy without entropy = -417.05029363 energy(sigma->0) = -417.04991067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10107
total energy-change (2. order) :-0.3673172E-02 (-0.1296108E-04)
number of electron 674.0000011 magnetization -0.0507018
augmentation part 200.1856155 magnetization -0.0574530
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.405589 electrons x Angstroem
Tr[quadrupol] -14417.537143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004812 eV
added-field ion interaction -17.927786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14906E-01 rms(broyden)= 0.14906E-01
rms(prec ) = 0.16626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
9.9985 8.2354 4.2220 3.4560 2.1801 2.1801 1.7697 1.7697 1.3301 1.3301
0.3668 0.7933 0.7933 0.7778 0.7778 0.6579 0.6579 0.5606 0.5606 0.0327
0.3966 0.3966 0.5091 0.5091 0.0903 0.3689 0.3689 0.3779 0.1656 0.1656
0.1855 0.3210 0.2046 0.3028 0.2204 0.2260 0.2487 0.2487 0.2427 0.2826
0.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.71967260
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402989.92724973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77558111
PAW double counting = 61875.81353152 -60254.48831914
entropy T*S EENTRO = 0.00057013
eigenvalues EBANDS = -2442.12905971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05339236 eV
energy without entropy = -417.05396249 energy(sigma->0) = -417.05358240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9571
total energy-change (2. order) :-0.1178138E-02 (-0.2662397E-04)
number of electron 674.0000011 magnetization -0.0513272
augmentation part 200.1864289 magnetization -0.0485700
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.407072 electrons x Angstroem
Tr[quadrupol] -14417.587625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004848 eV
added-field ion interaction -16.778767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19805E-01 rms(broyden)= 0.19805E-01
rms(prec ) = 0.21010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
10.0629 8.3224 4.2242 3.7463 2.2401 2.2401 1.5858 1.5858 1.4513 1.4513
0.3757 0.7687 0.7687 0.8210 0.8210 0.7264 0.7264 0.5789 0.5309 0.5309
0.0343 0.3941 0.3941 0.4623 0.4623 0.0961 0.4006 0.3645 0.1657 0.1657
0.1764 0.2139 0.2139 0.2090 0.3318 0.2401 0.2489 0.2489 0.2811 0.2824
0.3104 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.86865568
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402989.38593879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77095162
PAW double counting = 61875.32595429 -60254.00282864
entropy T*S EENTRO = 0.00054311
eigenvalues EBANDS = -2443.81378863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05457050 eV
energy without entropy = -417.05511361 energy(sigma->0) = -417.05475153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7715
total energy-change (2. order) :-0.6503790E-03 (-0.3557239E-05)
number of electron 674.0000011 magnetization -0.0149467
augmentation part 200.1871192 magnetization -0.0118844
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.404364 electrons x Angstroem
Tr[quadrupol] -14417.553669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004783 eV
added-field ion interaction -16.667152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18650E-01 rms(broyden)= 0.18650E-01
rms(prec ) = 0.19799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
10.1862 8.3949 4.3916 3.9433 2.3231 2.2761 1.5166 1.5166 1.6213 1.6213
0.3597 0.8960 0.8960 0.7819 0.7819 0.7333 0.6323 0.6323 0.0286 0.5281
0.5281 0.5065 0.5065 0.3761 0.3761 0.0974 0.4057 0.4057 0.3442 0.1658
0.1658 0.1748 0.2029 0.2173 0.2173 0.3216 0.3091 0.2946 0.2826 0.2761
0.2472 0.2472 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.98033584
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402988.48987276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77013371
PAW double counting = 61875.18604903 -60253.86515366
entropy T*S EENTRO = 0.00055309
eigenvalues EBANDS = -2444.81914698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05522088 eV
energy without entropy = -417.05577396 energy(sigma->0) = -417.05540524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7951
total energy-change (2. order) :-0.1839198E-03 (-0.1108149E-04)
number of electron 674.0000011 magnetization 0.0038448
augmentation part 200.1875954 magnetization 0.0012061
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.399943 electrons x Angstroem
Tr[quadrupol] -14417.498315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004679 eV
added-field ion interaction -16.484957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15109E-01 rms(broyden)= 0.15109E-01
rms(prec ) = 0.16319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
10.1738 8.3810 4.4152 4.0693 2.3436 2.2973 1.5669 1.5669 1.6856 1.6856
0.3546 0.7993 0.7993 0.8927 0.8927 0.7312 0.6378 0.6378 0.6197 0.5062
0.5062 0.3880 0.3880 0.0384 0.4992 0.4992 0.0928 0.4277 0.3517 0.3295
0.3295 0.1653 0.1653 0.1739 0.3055 0.2917 0.2820 0.1985 0.2150 0.2055
0.2587 0.2386 0.2469 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.16263409
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402987.23807869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77240612
PAW double counting = 61875.55431272 -60254.23482566
entropy T*S EENTRO = 0.00055115
eigenvalues EBANDS = -2446.25428538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05540480 eV
energy without entropy = -417.05595594 energy(sigma->0) = -417.05558851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7946
total energy-change (2. order) : 0.2170488E-03 (-0.7136479E-05)
number of electron 674.0000011 magnetization -0.0063726
augmentation part 200.1884001 magnetization -0.0117628
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.396440 electrons x Angstroem
Tr[quadrupol] -14417.447814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004598 eV
added-field ion interaction -16.340532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12553E-01 rms(broyden)= 0.12553E-01
rms(prec ) = 0.13696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9749
9.6048 3.8323 2.3954 2.3954 1.9208 1.3027 1.3027 1.4321 1.4321 1.1229
0.9009 0.9009 0.7193 0.7193 0.8456 0.7464 0.0301 0.6240 0.5647 0.5647
0.5569 0.0711 0.4724 0.3658 0.3658 0.3749 0.3616 0.1651 0.1711 0.1734
0.1963 0.2066 0.2355 0.2439 0.2521 0.2521 0.2744 0.2845 0.3106 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.30714117
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402986.04687245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77477062
PAW double counting = 61875.74251438 -60254.42419913
entropy T*S EENTRO = 0.00056709
eigenvalues EBANDS = -2447.59099027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05518775 eV
energy without entropy = -417.05575483 energy(sigma->0) = -417.05537678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7738
total energy-change (2. order) : 0.5126256E-03 (-0.6615723E-05)
number of electron 674.0000011 magnetization -0.0072396
augmentation part 200.1895341 magnetization -0.0098407
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.394029 electrons x Angstroem
Tr[quadrupol] -14417.348544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004542 eV
added-field ion interaction -17.416796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97921E-02 rms(broyden)= 0.97919E-02
rms(prec ) = 0.10846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9659
9.6884 3.9000 2.3942 2.3942 1.9200 1.3435 1.3435 1.4158 1.4158 1.1603
0.8812 0.8812 0.7247 0.7247 0.8545 0.7559 0.6205 0.5927 0.5927 0.0280
0.5472 0.4776 0.0887 0.3948 0.3629 0.3629 0.3615 0.3477 0.1648 0.1713
0.1713 0.1714 0.3176 0.2046 0.2972 0.2786 0.2349 0.2675 0.2423 0.2515
0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.23093315
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402985.01140499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77628432
PAW double counting = 61875.50383972 -60254.18577065
entropy T*S EENTRO = 0.00055935
eigenvalues EBANDS = -2447.55099688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05467512 eV
energy without entropy = -417.05523447 energy(sigma->0) = -417.05486157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6364
total energy-change (2. order) :-0.2006694E-03 (-0.5287652E-06)
number of electron 674.0000011 magnetization -0.0107942
augmentation part 200.1897193 magnetization -0.0134182
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.393379 electrons x Angstroem
Tr[quadrupol] -14417.280203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004527 eV
added-field ion interaction -18.561750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98447E-02 rms(broyden)= 0.98447E-02
rms(prec ) = 0.10856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9686
9.8249 3.8011 2.4990 2.4990 1.9109 1.3638 1.3638 1.4319 1.4319 0.9993
0.9993 1.0441 0.9302 0.7111 0.7111 0.7776 0.7776 0.6185 0.5710 0.5710
0.0275 0.5466 0.4716 0.0865 0.3860 0.3860 0.3629 0.3428 0.1648 0.1716
0.1716 0.1733 0.1859 0.2046 0.3156 0.2998 0.2355 0.2698 0.2511 0.2511
0.2522 0.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.08599329
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402984.81017560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77610955
PAW double counting = 61875.53892605 -60254.22123697
entropy T*S EENTRO = 0.00055963
eigenvalues EBANDS = -2446.60693260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05487579 eV
energy without entropy = -417.05543542 energy(sigma->0) = -417.05506233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6290
total energy-change (2. order) :-0.4537016E-04 (-0.7656751E-06)
number of electron 674.0000011 magnetization -0.0109565
augmentation part 200.1900851 magnetization -0.0130415
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.392046 electrons x Angstroem
Tr[quadrupol] -14417.201921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004496 eV
added-field ion interaction -19.668572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97364E-02 rms(broyden)= 0.97363E-02
rms(prec ) = 0.10667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
9.8388 3.9900 2.5617 2.5617 1.9080 1.3591 1.3591 1.4486 1.4486 1.2001
1.2001 1.0107 0.6984 0.6984 0.9100 0.8256 0.8256 0.6132 0.6132 0.6191
0.5552 0.0294 0.4731 0.0660 0.3814 0.3814 0.3752 0.3628 0.3451 0.1647
0.1691 0.1711 0.1711 0.1767 0.2037 0.3111 0.2945 0.2945 0.2697 0.2396
0.2535 0.2535 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.97920192
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402984.32399964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77637241
PAW double counting = 61875.65204801 -60254.33517928
entropy T*S EENTRO = 0.00055639
eigenvalues EBANDS = -2445.98580183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05492116 eV
energy without entropy = -417.05547755 energy(sigma->0) = -417.05510662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6102
total energy-change (2. order) : 0.1058630E-04 (-0.8161740E-06)
number of electron 674.0000011 magnetization -0.0107352
augmentation part 200.1905368 magnetization -0.0127227
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.390422 electrons x Angstroem
Tr[quadrupol] -14417.120466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004459 eV
added-field ion interaction -20.751986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91117E-02 rms(broyden)= 0.91116E-02
rms(prec ) = 0.10004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9836
9.8563 4.0911 2.7395 2.7395 1.9368 1.5844 1.5844 1.5176 1.1931 1.1931
1.0869 1.0354 1.0354 0.9169 0.8623 0.6921 0.6921 0.7124 0.6157 0.5751
0.5751 0.0256 0.0631 0.4976 0.4110 0.4110 0.4061 0.3593 0.1644 0.1706
0.1706 0.1713 0.1694 0.2031 0.3370 0.3334 0.3106 0.2981 0.2839 0.2694
0.2373 0.2506 0.2506 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.89582527
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402983.73968758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77694481
PAW double counting = 61875.71137001 -60254.39491231
entropy T*S EENTRO = 0.00055409
eigenvalues EBANDS = -2445.48688572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05491058 eV
energy without entropy = -417.05546466 energy(sigma->0) = -417.05509527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6566
total energy-change (2. order) :-0.8690792E-04 (-0.1678307E-05)
number of electron 674.0000011 magnetization -0.0143308
augmentation part 200.1911634 magnetization -0.0159517
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.387952 electrons x Angstroem
Tr[quadrupol] -14417.032807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004403 eV
added-field ion interaction -21.778184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80048E-02 rms(broyden)= 0.80047E-02
rms(prec ) = 0.88337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9739
9.0987 3.9903 2.9083 2.1939 1.9327 1.3967 1.3967 1.1522 1.1522 1.2541
1.2226 1.0057 0.8742 0.7400 0.7400 0.6711 0.6711 0.6273 0.0143 0.5322
0.4717 0.1013 0.3892 0.3892 0.1656 0.1699 0.1743 0.1743 0.3552 0.2043
0.3277 0.3277 0.2192 0.3069 0.2895 0.2763 0.2763 0.2459 0.2507 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.86968357
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402982.95139354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77786611
PAW double counting = 61875.79998995 -60254.48387714
entropy T*S EENTRO = 0.00056000
eigenvalues EBANDS = -2445.24970728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05499748 eV
energy without entropy = -417.05555748 energy(sigma->0) = -417.05518415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6442
total energy-change (2. order) :-0.8970509E-04 (-0.1242099E-05)
number of electron 674.0000011 magnetization -0.0116446
augmentation part 200.1917110 magnetization -0.0120761
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.385302 electrons x Angstroem
Tr[quadrupol] -14416.891316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004343 eV
added-field ion interaction -23.928603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73670E-02 rms(broyden)= 0.73669E-02
rms(prec ) = 0.81035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
9.1180 4.0717 2.7353 2.3869 2.1349 1.5258 1.5258 1.2840 1.1356 1.1356
1.1615 1.0117 0.8715 0.7643 0.7643 0.6801 0.6801 0.0142 0.6276 0.5612
0.5220 0.4114 0.1464 0.3854 0.1657 0.1708 0.1734 0.3587 0.3338 0.3338
0.1919 0.2172 0.2172 0.2848 0.2848 0.3063 0.3063 0.2453 0.2506 0.2797
0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.71932515
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402982.23875820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77848097
PAW double counting = 61875.93928441 -60254.62372682
entropy T*S EENTRO = 0.00056530
eigenvalues EBANDS = -2443.81213886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05508719 eV
energy without entropy = -417.05565249 energy(sigma->0) = -417.05527562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6523
total energy-change (2. order) : 0.1950628E-04 (-0.1559609E-05)
number of electron 674.0000011 magnetization -0.0088397
augmentation part 200.1924362 magnetization -0.0095231
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.381939 electrons x Angstroem
Tr[quadrupol] -14416.682623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004268 eV
added-field ion interaction -27.138408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66177E-02 rms(broyden)= 0.66175E-02
rms(prec ) = 0.72563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9843
9.1085 4.2010 3.0385 2.6200 2.0684 1.5210 1.5210 1.3027 1.1175 1.1175
1.1539 1.0857 0.9579 0.8236 0.8236 0.6986 0.6986 0.0141 0.6489 0.5642
0.5489 0.2777 0.2777 0.1602 0.1659 0.1697 0.1770 0.1858 0.2090 0.4038
0.3709 0.3709 0.3634 0.3634 0.2419 0.2459 0.2482 0.2709 0.2799 0.3128
0.3058 0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.50959528
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402981.27801522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77905964
PAW double counting = 61876.05503127 -60254.73979332
entropy T*S EENTRO = 0.00057185
eigenvalues EBANDS = -2441.56339805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05506768 eV
energy without entropy = -417.05563953 energy(sigma->0) = -417.05525830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6556
total energy-change (2. order) : 0.1522556E-04 (-0.1686294E-05)
number of electron 674.0000011 magnetization -0.0074594
augmentation part 200.1931818 magnetization -0.0082953
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.378541 electrons x Angstroem
Tr[quadrupol] -14416.479304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004192 eV
added-field ion interaction -30.285269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57797E-02 rms(broyden)= 0.57795E-02
rms(prec ) = 0.63498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0053
9.1100 4.4730 3.7251 2.6209 2.0470 1.5567 1.5567 1.0911 1.0911 1.2756
1.2756 1.2358 0.9812 0.8199 0.8199 0.7546 0.7546 0.6879 0.0170 0.5971
0.5534 0.5330 0.4411 0.1305 0.1658 0.1697 0.1853 0.1853 0.1724 0.2081
0.3762 0.3762 0.3566 0.3566 0.2458 0.2495 0.2944 0.2944 0.3146 0.3058
0.2632 0.2716 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.36281000
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402980.33066711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77975161
PAW double counting = 61876.17142026 -60254.85643725
entropy T*S EENTRO = 0.00057781
eigenvalues EBANDS = -2439.36438864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05505246 eV
energy without entropy = -417.05563027 energy(sigma->0) = -417.05524506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5485
total energy-change (2. order) : 0.2633896E-04 (-0.7134228E-06)
number of electron 674.0000011 magnetization -0.0056588
augmentation part 200.1935973 magnetization -0.0065188
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.376730 electrons x Angstroem
Tr[quadrupol] -14416.405272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004152 eV
added-field ion interaction -31.264352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52204E-02 rms(broyden)= 0.52202E-02
rms(prec ) = 0.57416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0139
9.1184 4.4927 3.8373 2.7584 2.0515 1.6196 1.6196 1.4898 1.3007 1.3007
1.0968 1.0968 0.9841 0.8719 0.8719 0.7413 0.7413 0.7380 0.0038 0.6171
0.6171 0.5772 0.4703 0.1520 0.3974 0.3974 0.3516 0.3516 0.3629 0.1656
0.1703 0.1763 0.1881 0.2049 0.2105 0.3044 0.3105 0.2925 0.2420 0.2420
0.2800 0.2630 0.2630 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.38376710
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402979.79776141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78008887
PAW double counting = 61876.25544738 -60254.94064292
entropy T*S EENTRO = 0.00057994
eigenvalues EBANDS = -2438.91838593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05502612 eV
energy without entropy = -417.05560605 energy(sigma->0) = -417.05521943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6657
total energy-change (2. order) :-0.1049684E-04 (-0.2013472E-05)
number of electron 674.0000011 magnetization -0.0038487
augmentation part 200.1944692 magnetization -0.0045681
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.372842 electrons x Angstroem
Tr[quadrupol] -14416.313774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004067 eV
added-field ion interaction -32.054115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41713E-02 rms(broyden)= 0.41710E-02
rms(prec ) = 0.46152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
8.8885 3.1570 3.0684 3.0684 2.1416 1.6398 1.6398 1.2507 1.2507 1.0708
1.0708 1.0630 1.0351 0.7778 0.7778 0.0081 0.6002 0.6002 0.5972 0.5507
0.4534 0.2840 0.2840 0.3898 0.3898 0.3672 0.3672 0.1638 0.1708 0.1789
0.1933 0.1979 0.2258 0.2421 0.2522 0.3113 0.2658 0.2803 0.2966 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.59408915
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402978.68004577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78054838
PAW double counting = 61876.45181232 -60255.13729844
entropy T*S EENTRO = 0.00058608
eigenvalues EBANDS = -2439.24660919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05503661 eV
energy without entropy = -417.05562270 energy(sigma->0) = -417.05523198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6843
total energy-change (2. order) :-0.1351401E-04 (-0.2307341E-05)
number of electron 674.0000011 magnetization -0.0030826
augmentation part 200.1953331 magnetization -0.0036654
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.369424 electrons x Angstroem
Tr[quadrupol] -14416.887266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003993 eV
added-field ion interaction -19.635877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29451E-02 rms(broyden)= 0.29447E-02
rms(prec ) = 0.32368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9928
8.9161 3.4648 2.9072 2.9072 2.0246 1.7897 1.7897 1.3111 1.2567 1.0842
1.0842 1.0121 1.0121 0.8008 0.7402 0.0038 0.5967 0.5967 0.6047 0.5639
0.5639 0.4493 0.3201 0.3201 0.4031 0.4031 0.3703 0.1619 0.1714 0.1768
0.1946 0.1962 0.3497 0.2269 0.2407 0.3115 0.2522 0.2965 0.2628 0.2829
0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.01240121
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402977.45327074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78102159
PAW double counting = 61876.68597471 -60255.37172106
entropy T*S EENTRO = 0.00058670
eigenvalues EBANDS = -2452.89192340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05505013 eV
energy without entropy = -417.05563683 energy(sigma->0) = -417.05524569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5549
total energy-change (2. order) : 0.2443492E-05 (-0.5510344E-06)
number of electron 674.0000011 magnetization -0.0030826
augmentation part 200.1953331 magnetization -0.0036654
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.367338 electrons x Angstroem
Tr[quadrupol] -14417.146351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003948 eV
added-field ion interaction -14.045039 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.60328433
Ewald energy TEWEN = 353001.23124754
-Hartree energ DENC = -402976.97934128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78107153
PAW double counting = 61876.79644299 -60255.48207799
entropy T*S EENTRO = 0.00059249
eigenvalues EBANDS = -2458.95690061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05504769 eV
energy without entropy = -417.05564018 energy(sigma->0) = -417.05524518
--------------------------------------------------------------------------------------------------------
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 -73.7141 2 -73.7042 3 -73.7178 4 -73.7053 5 -73.7155
6 -73.7057 7 -73.7141 8 -73.7075 9 -73.7116 10 -73.7083
11 -73.7122 12 -73.7093 13 -73.7076 14 -73.6992 15 -73.7126
16 -73.7083 17 -74.2292 18 -74.2326 19 -74.2292 20 -74.2226
21 -74.2186 22 -74.2267 23 -74.2233 24 -74.2350 25 -74.2317
26 -74.2282 27 -74.2198 28 -74.2248 29 -74.2322 30 -74.2342
31 -74.2191 32 -74.2441 33 -74.2698 34 -74.2157 35 -74.2542
36 -74.2319 37 -74.2119 38 -74.2209 39 -74.2198 40 -74.2235
41 -74.2278 42 -74.2268 43 -74.2270 44 -74.2208 45 -74.2132
46 -74.2270 47 -74.2435 48 -74.2159 49 -73.8886 50 -73.6740
51 -73.7517 52 -73.6839 53 -73.7302 54 -73.7139 55 -73.7232
56 -73.7294 57 -73.7001 58 -73.7154 59 -73.7210 60 -73.7041
61 -73.7475 62 -73.6993 63 -73.7258 64 -73.7308 65 -40.9405
66 -40.7919 67 -39.8529 68 -40.0258 69 -77.5340 70 -76.3013
71 -77.2320 72 -77.0973 73 -95.2739
E-fermi : -0.0587 XC(G=0): -5.1298 alpha+bet : -5.4046
Fermi energy: -0.0587247362
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9722 1.00000
2 -22.0651 1.00000
3 -21.6499 1.00000
4 -20.8530 1.00000
5 -10.9216 1.00000
6 -9.8742 1.00000
7 -9.6623 1.00000
8 -8.7604 1.00000
9 -8.3054 1.00000
10 -7.8424 1.00000
11 -7.8283 1.00000
12 -7.8230 1.00000
13 -7.8203 1.00000
14 -7.8173 1.00000
15 -7.8147 1.00000
16 -7.6434 1.00000
17 -7.2193 1.00000
18 -7.1928 1.00000
19 -7.1425 1.00000
20 -7.1353 1.00000
21 -6.9019 1.00000
22 -6.8947 1.00000
23 -6.8903 1.00000
24 -6.7814 1.00000
25 -6.7511 1.00000
26 -6.7493 1.00000
27 -6.7470 1.00000
28 -6.7411 1.00000
29 -6.7349 1.00000
30 -6.7306 1.00000
31 -6.7267 1.00000
32 -6.7257 1.00000
33 -6.6021 1.00000
34 -6.2874 1.00000
35 -6.2858 1.00000
36 -6.2825 1.00000
37 -6.0000 1.00000
38 -5.9928 1.00000
39 -5.9881 1.00000
40 -5.9853 1.00000
41 -5.9845 1.00000
42 -5.9821 1.00000
43 -5.9797 1.00000
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47 -5.9730 1.00000
48 -5.9696 1.00000
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50 -5.9672 1.00000
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52 -5.8890 1.00000
53 -5.8824 1.00000
54 -5.8778 1.00000
55 -5.8269 1.00000
56 -5.8209 1.00000
57 -5.8162 1.00000
58 -5.8152 1.00000
59 -5.8146 1.00000
60 -5.8110 1.00000
61 -5.6490 1.00000
62 -5.6391 1.00000
63 -5.6257 1.00000
64 -5.6244 1.00000
65 -5.6209 1.00000
66 -5.6175 1.00000
67 -5.5038 1.00000
68 -5.5007 1.00000
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70 -5.4958 1.00000
71 -5.4926 1.00000
72 -5.4897 1.00000
73 -5.1902 1.00000
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75 -5.1513 1.00000
76 -5.1477 1.00000
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79 -5.1156 1.00000
80 -5.0949 1.00000
81 -5.0559 1.00000
82 -5.0522 1.00000
83 -5.0145 1.00000
84 -4.9879 1.00000
85 -4.9872 1.00000
86 -4.9821 1.00000
87 -4.9783 1.00000
88 -4.9540 1.00000
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91 -4.9432 1.00000
92 -4.9414 1.00000
93 -4.9395 1.00000
94 -4.9182 1.00000
95 -4.7836 1.00000
96 -4.5682 1.00000
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99 -4.5309 1.00000
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101 -4.5122 1.00000
102 -4.5079 1.00000
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104 -4.4835 1.00000
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106 -4.4787 1.00000
107 -4.4754 1.00000
108 -4.4732 1.00000
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111 -4.4658 1.00000
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114 -4.4124 1.00000
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116 -4.3416 1.00000
117 -4.3398 1.00000
118 -4.3359 1.00000
119 -4.3299 1.00000
120 -4.3169 1.00000
121 -4.1065 1.00000
122 -4.0643 1.00000
123 -4.0547 1.00000
124 -4.0492 1.00000
125 -4.0420 1.00000
126 -4.0407 1.00000
127 -4.0368 1.00000
128 -4.0322 1.00000
129 -4.0130 1.00000
130 -3.9861 1.00000
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132 -3.9617 1.00000
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134 -3.9179 1.00000
135 -3.8990 1.00000
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139 -3.8820 1.00000
140 -3.8812 1.00000
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142 -3.7516 1.00000
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148 -3.7244 1.00000
149 -3.7232 1.00000
150 -3.6148 1.00000
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152 -3.5834 1.00000
153 -3.5180 1.00000
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155 -3.5121 1.00000
156 -3.5062 1.00000
157 -3.4982 1.00000
158 -3.4890 1.00000
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160 -3.4193 1.00000
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162 -3.2653 1.00000
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165 -3.2579 1.00000
166 -3.2555 1.00000
167 -3.2429 1.00000
168 -3.1640 1.00000
169 -3.1608 1.00000
170 -3.1567 1.00000
171 -3.1520 1.00000
172 -3.1475 1.00000
173 -3.1416 1.00000
174 -3.1299 1.00000
175 -3.1154 1.00000
176 -3.1023 1.00000
177 -3.0903 1.00000
178 -3.0810 1.00000
179 -3.0698 1.00000
180 -3.0647 1.00000
181 -3.0634 1.00000
182 -3.0627 1.00000
183 -3.0604 1.00000
184 -3.0558 1.00000
185 -3.0532 1.00000
186 -3.0520 1.00000
187 -3.0512 1.00000
188 -3.0494 1.00000
189 -3.0466 1.00000
190 -3.0420 1.00000
191 -3.0402 1.00000
192 -3.0355 1.00000
193 -3.0342 1.00000
194 -3.0289 1.00000
195 -2.9999 1.00000
196 -2.9339 1.00000
197 -2.9278 1.00000
198 -2.9238 1.00000
199 -2.9186 1.00000
200 -2.9158 1.00000
201 -2.9125 1.00000
202 -2.9004 1.00000
203 -2.8805 1.00000
204 -2.8685 1.00000
205 -2.8524 1.00000
206 -2.8456 1.00000
207 -2.8416 1.00000
208 -2.8016 1.00000
209 -2.7810 1.00000
210 -2.7669 1.00000
211 -2.7640 1.00000
212 -2.7546 1.00000
213 -2.7460 1.00000
214 -2.7356 1.00000
215 -2.7321 1.00000
216 -2.7216 1.00000
217 -2.6011 1.00000
218 -2.4707 1.00000
219 -2.3609 1.00000
220 -2.3552 1.00000
221 -2.3540 1.00000
222 -2.3477 1.00000
223 -2.3443 1.00000
224 -2.3406 1.00000
225 -2.2942 1.00000
226 -2.2902 1.00000
227 -2.2861 1.00000
228 -2.2851 1.00000
229 -2.2779 1.00000
230 -2.2758 1.00000
231 -2.2323 1.00000
232 -2.2273 1.00000
233 -2.2255 1.00000
234 -2.1680 1.00000
235 -2.1526 1.00000
236 -2.1477 1.00000
237 -2.0892 1.00000
238 -2.0866 1.00000
239 -2.0821 1.00000
240 -2.0753 1.00000
241 -2.0711 1.00000
242 -2.0646 1.00000
243 -2.0022 1.00000
244 -1.9937 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
------------------------ 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) -37.72368
E6 (eV) : -19.9467
E8 (eV) : -17.7770
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388689.21309387862.82409************ -401.67461 -15.82160 106.46540
Hartree398929.44941398273.38055************ -243.73758 -10.77665 120.90154
E(xc) -2990.76266 -2991.31214 -3010.59710 -0.56910 0.01988 -0.07420
Local ************************805587.64818 622.18673 32.70021 -223.31182
n-local 307.35444 306.80570 243.27358 -0.84607 -0.48373 -1.11349
augment 3335.69320 3336.22768 3451.89658 0.90817 -0.74550 -0.57894
Kinetic 9847.02476 9852.99232 10188.83846 23.99267 -6.39711 -3.40260
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69222 -39.62760 -26.68471 0.02242 0.00922 -0.02621
-------------------------------------------------------------------------------------
Total -64.96955 -65.63343 3.29725 0.28262 -1.49528 -1.14032
in kB -33.65793 -34.00186 1.70816 0.14641 -0.77464 -0.59075
external pressure = -21.98 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
-----------------------------------------------------------------------------------------------
-.888E+00 0.465E+00 0.287E+04 0.874E+00 -.446E+00 -.287E+04 0.150E-01 -.199E-01 -.100E+01 0.385E-04 0.763E-03 0.284E-01
-.360E+00 -.946E+00 0.287E+04 0.345E+00 0.966E+00 -.287E+04 0.161E-01 -.181E-01 -.102E+01 0.864E-03 -.142E-02 0.278E-01
-.273E+00 0.257E-01 0.287E+04 0.278E+00 -.231E-02 -.287E+04 -.487E-02 -.244E-01 -.104E+01 0.179E-02 0.620E-03 0.276E-01
0.381E+00 -.162E+01 0.287E+04 -.372E+00 0.163E+01 -.287E+04 -.102E-01 -.465E-02 -.105E+01 0.464E-03 -.504E-04 0.273E-01
0.405E+00 0.576E+00 0.287E+04 -.398E+00 -.605E+00 -.287E+04 -.106E-01 0.299E-01 -.104E+01 -.702E-03 0.889E-03 0.284E-01
-.521E+00 -.403E+00 0.287E+04 0.515E+00 0.377E+00 -.287E+04 0.731E-02 0.249E-01 -.109E+01 0.226E-03 0.135E-03 0.276E-01
-.102E+01 0.137E+01 0.287E+04 0.101E+01 -.137E+01 -.287E+04 0.411E-02 -.825E-02 -.107E+01 0.862E-03 0.122E-02 0.274E-01
0.413E+00 -.784E-01 0.287E+04 -.422E+00 0.850E-01 -.287E+04 0.150E-01 -.812E-02 -.103E+01 -.397E-03 -.345E-03 0.282E-01
0.326E+00 -.857E+00 0.287E+04 -.325E+00 0.872E+00 -.287E+04 -.596E-02 -.145E-01 -.106E+01 -.922E-03 -.272E-03 0.270E-01
0.188E+00 0.334E+00 0.287E+04 -.205E+00 -.300E+00 -.287E+04 0.155E-01 -.340E-01 -.104E+01 -.151E-02 0.913E-03 0.277E-01
-.511E+00 -.653E+00 0.287E+04 0.496E+00 0.652E+00 -.287E+04 0.149E-01 0.788E-03 -.104E+01 -.427E-03 -.129E-02 0.273E-01
0.855E+00 -.124E+00 0.287E+04 -.860E+00 0.158E+00 -.287E+04 -.816E-03 -.339E-01 -.107E+01 -.324E-03 0.805E-03 0.270E-01
-.219E+00 0.394E+00 0.287E+04 0.242E+00 -.418E+00 -.287E+04 -.240E-01 0.199E-01 -.107E+01 0.213E-04 -.978E-03 0.266E-01
0.158E-01 0.114E+01 0.287E+04 -.170E-01 -.114E+01 -.287E+04 0.113E-02 -.152E-02 -.102E+01 0.860E-03 0.231E-03 0.273E-01
0.144E+00 0.224E+00 0.287E+04 -.143E+00 -.245E+00 -.287E+04 0.179E-03 0.223E-01 -.101E+01 0.164E-03 -.157E-02 0.275E-01
0.688E+00 0.647E+00 0.287E+04 -.704E+00 -.655E+00 -.287E+04 0.179E-01 0.439E-02 -.998E+00 -.103E-02 0.325E-03 0.279E-01
0.348E+00 -.183E+01 0.106E+04 -.364E+00 0.182E+01 -.106E+04 0.203E-01 0.534E-02 -.361E+00 -.174E-02 -.530E-03 0.474E-01
-.277E+01 0.291E+00 0.107E+04 0.278E+01 -.265E+00 -.106E+04 -.209E-02 -.283E-01 -.389E+00 0.364E-03 0.138E-02 0.484E-01
-.321E+01 -.330E+01 0.106E+04 0.322E+01 0.331E+01 -.106E+04 -.171E-02 -.112E-01 -.401E+00 0.148E-02 -.372E-03 0.485E-01
0.432E+01 0.117E+01 0.106E+04 -.430E+01 -.117E+01 -.106E+04 -.161E-01 -.719E-03 -.365E+00 -.175E-02 -.423E-03 0.480E-01
0.108E+00 0.127E+01 0.106E+04 -.122E+00 -.125E+01 -.106E+04 0.176E-01 -.178E-01 -.360E+00 -.771E-03 -.184E-02 0.483E-01
0.421E+01 0.478E+01 0.105E+04 -.410E+01 -.473E+01 -.105E+04 -.927E-01 -.480E-01 -.490E+00 -.139E-02 -.476E-03 0.494E-01
-.165E+00 -.244E+01 0.107E+04 0.190E+00 0.247E+01 -.106E+04 -.177E-01 -.293E-01 -.337E+00 0.394E-03 0.299E-03 0.492E-01
0.992E-01 0.215E+01 0.106E+04 0.995E-02 -.210E+01 -.106E+04 -.969E-01 -.464E-01 -.472E+00 0.559E-03 0.315E-03 0.496E-01
-.436E+01 0.123E+00 0.107E+04 0.435E+01 -.892E-01 -.107E+04 0.107E-01 -.382E-01 -.388E+00 0.178E-02 0.151E-02 0.483E-01
-.272E+00 -.630E+01 0.107E+04 0.290E+00 0.625E+01 -.107E+04 -.259E-01 0.513E-01 -.417E+00 0.136E-02 0.540E-03 0.482E-01
0.289E+01 0.774E+00 0.107E+04 -.291E+01 -.787E+00 -.107E+04 0.248E-01 0.122E-01 -.297E+00 -.399E-03 -.342E-03 0.481E-01
0.301E+01 -.431E+01 0.107E+04 -.303E+01 0.427E+01 -.107E+04 0.229E-01 0.443E-01 -.362E+00 -.108E-02 0.243E-03 0.472E-01
-.404E+01 0.405E+01 0.107E+04 0.399E+01 -.402E+01 -.107E+04 0.489E-01 -.369E-01 -.432E+00 0.154E-02 0.647E-03 0.483E-01
0.189E+00 0.981E+00 0.106E+04 -.221E+00 -.978E+00 -.106E+04 0.332E-01 -.550E-02 -.403E+00 -.614E-03 -.122E-02 0.474E-01
0.161E+00 0.633E+01 0.107E+04 -.221E+00 -.634E+01 -.107E+04 0.612E-01 0.829E-02 -.346E+00 -.725E-03 -.304E-03 0.482E-01
-.341E+00 -.325E+01 0.106E+04 0.350E+00 0.321E+01 -.106E+04 -.961E-02 0.434E-01 -.428E+00 0.993E-03 0.585E-03 0.488E-01
0.139E+02 0.200E+02 -.754E+03 -.137E+02 -.199E+02 0.754E+03 -.156E+00 -.984E-01 0.482E-01 -.148E-02 -.153E-02 0.286E-01
0.167E+02 -.614E+01 -.743E+03 -.167E+02 0.613E+01 0.742E+03 -.383E-02 0.128E-01 0.309E+00 -.886E-03 -.807E-03 0.286E-01
0.119E+02 0.103E+02 -.783E+03 -.118E+02 -.103E+02 0.783E+03 -.893E-01 -.341E-01 0.216E+00 -.126E-02 -.240E-02 0.294E-01
0.217E+01 -.413E+01 -.769E+03 -.222E+01 0.411E+01 0.769E+03 0.603E-01 0.213E-01 0.428E+00 -.194E-02 -.383E-03 0.281E-01
0.205E+01 0.157E+02 -.777E+03 -.203E+01 -.157E+02 0.776E+03 -.293E-01 -.645E-02 0.395E+00 -.124E-02 -.108E-02 0.299E-01
-.391E+01 -.477E+01 -.781E+03 0.392E+01 0.479E+01 0.780E+03 -.986E-02 -.116E-01 0.456E+00 -.127E-02 -.381E-03 0.288E-01
0.341E+01 0.643E+01 -.779E+03 -.343E+01 -.648E+01 0.779E+03 0.262E-01 0.671E-01 0.445E+00 -.154E-02 -.318E-03 0.307E-01
0.728E+01 -.616E+01 -.771E+03 -.726E+01 0.621E+01 0.771E+03 -.178E-01 -.474E-01 0.457E+00 -.137E-02 0.531E-03 0.292E-01
-.174E+02 -.898E+01 -.758E+03 0.173E+02 0.895E+01 0.758E+03 0.653E-01 0.419E-01 0.299E+00 0.134E-02 0.131E-02 0.275E-01
-.123E+02 0.156E+02 -.743E+03 0.123E+02 -.156E+02 0.743E+03 -.225E-01 0.539E-01 0.341E+00 0.981E-03 0.247E-03 0.289E-01
-.259E+01 -.119E+02 -.724E+03 0.265E+01 0.119E+02 0.723E+03 -.686E-01 -.153E-02 0.237E+00 0.148E-02 0.654E-03 0.284E-01
-.111E+02 0.653E+01 -.769E+03 0.111E+02 -.661E+01 0.768E+03 0.260E-01 0.613E-01 0.489E+00 0.176E-02 -.470E-03 0.296E-01
-.737E+01 -.173E+02 -.764E+03 0.734E+01 0.174E+02 0.764E+03 0.289E-01 0.122E-01 0.471E+00 0.148E-02 0.124E-02 0.298E-01
-.189E+01 -.198E+01 -.783E+03 0.188E+01 0.199E+01 0.782E+03 0.237E-01 0.237E-02 0.404E+00 0.883E-03 0.106E-02 0.312E-01
0.392E+01 -.190E+02 -.758E+03 -.395E+01 0.191E+02 0.757E+03 0.291E-01 -.431E-01 0.441E+00 0.116E-02 0.217E-02 0.300E-01
-.380E+01 0.675E+01 -.780E+03 0.380E+01 -.673E+01 0.780E+03 0.904E-03 -.268E-01 0.404E+00 0.190E-02 0.120E-03 0.307E-01
0.898E+01 0.563E+02 -.237E+04 -.946E+01 -.571E+02 0.237E+04 0.471E+00 0.786E+00 0.286E+01 -.174E-02 -.179E-02 -.393E-01
0.251E+02 0.667E+02 -.260E+04 -.252E+02 -.671E+02 0.260E+04 0.440E-01 0.375E+00 0.939E+00 -.386E-02 -.413E-02 -.312E-01
0.756E+02 0.571E+02 -.250E+04 -.763E+02 -.578E+02 0.250E+04 0.688E+00 0.734E+00 0.258E+01 -.487E-02 -.310E-02 -.310E-01
-.191E+02 0.711E+02 -.259E+04 0.192E+02 -.712E+02 0.259E+04 -.978E-01 0.164E+00 0.628E+00 0.179E-02 -.489E-02 -.333E-01
0.239E+02 -.866E+02 -.246E+04 -.236E+02 0.875E+02 0.246E+04 -.259E+00 -.863E+00 0.136E+01 -.170E-02 0.420E-02 -.301E-01
0.967E+01 -.237E+02 -.263E+04 -.973E+01 0.237E+02 0.263E+04 0.637E-01 -.351E-01 0.819E+00 0.843E-03 0.170E-02 -.272E-01
0.497E+02 -.356E+02 -.257E+04 -.500E+02 0.359E+02 0.257E+04 0.326E+00 -.234E+00 0.103E+01 -.175E-02 0.827E-03 -.258E-01
0.604E+01 0.893E+01 -.264E+04 -.605E+01 -.893E+01 0.264E+04 0.214E-01 0.556E-02 0.931E+00 -.116E-02 -.301E-03 -.275E-01
0.171E+02 0.226E+02 -.263E+04 -.172E+02 -.227E+02 0.263E+04 0.459E-01 0.182E+00 0.981E+00 -.170E-02 -.135E-02 -.274E-01
0.570E+01 0.133E+02 -.262E+04 -.582E+01 -.133E+02 0.262E+04 0.131E+00 0.196E-01 0.988E+00 0.121E-02 -.305E-02 -.283E-01
-.238E+02 0.209E+02 -.263E+04 0.238E+02 -.209E+02 0.263E+04 0.291E-01 0.437E-01 0.890E+00 0.381E-02 -.183E-02 -.288E-01
-.802E+02 0.218E+02 -.253E+04 0.807E+02 -.219E+02 0.253E+04 -.447E+00 0.113E+00 0.591E+00 0.545E-02 -.127E-02 -.362E-01
-.119E+02 -.197E+02 -.263E+04 0.119E+02 0.197E+02 0.263E+04 -.776E-02 0.361E-01 0.897E+00 -.646E-03 0.224E-02 -.281E-01
-.464E+02 -.841E+02 -.251E+04 0.468E+02 0.845E+02 0.251E+04 -.405E+00 -.402E+00 0.159E+00 0.248E-02 0.578E-02 -.344E-01
-.406E+01 -.501E+02 -.262E+04 0.411E+01 0.502E+02 0.262E+04 -.576E-01 -.892E-02 0.854E+00 0.951E-03 0.457E-02 -.281E-01
-.333E+02 -.303E+02 -.262E+04 0.333E+02 0.303E+02 0.262E+04 0.987E-01 0.504E-01 0.895E+00 0.122E-02 0.221E-02 -.299E-01
-.606E+02 0.758E+02 -.295E+03 0.658E+02 -.818E+02 0.296E+03 -.518E+01 0.620E+01 -.762E+00 0.135E-02 -.999E-03 -.136E-01
-.556E+02 -.805E+02 -.292E+03 0.601E+02 0.875E+02 0.291E+03 -.434E+01 -.668E+01 0.962E+00 0.993E-03 0.255E-02 -.108E-01
-.412E+02 0.236E+02 -.310E+03 0.491E+02 -.260E+02 0.311E+03 -.779E+01 0.243E+01 -.112E+01 -.384E-02 0.761E-03 -.102E-01
0.194E+02 -.943E+02 -.316E+03 -.197E+02 0.102E+03 0.316E+03 0.120E+00 -.816E+01 -.768E+00 -.203E-02 0.950E-03 -.742E-02
0.449E+00 0.629E+01 -.175E+04 -.405E+02 -.756E+01 0.175E+04 0.396E+02 0.439E+00 -.264E+01 -.256E-03 0.787E-02 -.809E-01
0.176E+03 0.169E+02 -.184E+04 -.211E+03 -.439E+02 0.184E+04 0.356E+02 0.268E+02 0.499E+01 -.156E-01 0.271E-02 -.473E-01
-.316E+03 0.590E+02 -.155E+04 0.365E+03 -.626E+02 0.154E+04 -.481E+02 0.410E+01 0.125E+02 0.554E-01 -.124E-02 -.411E-01
0.161E+03 -.220E+03 -.158E+04 -.191E+03 0.258E+03 0.158E+04 0.310E+02 -.383E+02 -.649E-01 -.335E-01 0.464E-01 -.236E-01
0.692E+02 0.207E+03 -.163E+04 -.736E+02 -.215E+03 0.163E+04 0.303E+01 0.806E+01 -.286E+01 -.331E-02 -.725E-02 -.196E-01
-----------------------------------------------------------------------------------------------
-.445E+02 0.426E+01 -.115E+02 -.142E-12 0.171E-12 -.136E-10 0.445E+02 -.431E+01 0.106E+02 -.543E-03 0.516E-01 0.943E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01369 6.37128 0.02083 0.000819 0.000407 -0.017038
9.62878 8.77051 0.01480 0.001554 0.001172 -0.017661
8.24465 6.37184 0.02324 0.002084 -0.000305 -0.025239
6.85728 8.77138 0.01905 -0.000420 0.004138 -0.018420
12.40152 3.96862 0.02303 -0.003853 0.002495 -0.017136
11.01637 1.56889 0.02522 0.001369 -0.001075 -0.011636
9.62997 3.97020 0.02090 0.002152 -0.002296 -0.016055
2.70108 1.57175 0.02196 0.005501 -0.001890 -0.001814
15.17250 8.77143 0.02299 -0.005336 0.000282 -0.024260
13.78451 6.37075 0.02041 -0.002950 0.000910 -0.025352
12.40008 8.77007 0.01967 -0.000842 -0.001539 -0.018856
5.47197 6.37148 0.02180 -0.005984 0.001167 -0.035847
8.24384 1.56779 0.02317 -0.001433 -0.005471 -0.014064
6.85818 3.96919 0.02110 0.000797 -0.004260 -0.029220
5.47018 1.56849 0.02447 0.001416 0.000468 -0.005117
4.08476 3.96866 0.02300 0.000469 -0.003187 -0.012227
12.39969 7.16710 2.31394 0.002779 -0.000377 0.002493
11.01521 4.76739 2.31431 0.011663 -0.001067 -0.004429
9.63039 7.16872 2.31729 0.007227 0.002540 -0.010014
13.78900 4.76605 2.31724 0.001729 0.001096 -0.002447
11.01518 9.56812 2.31458 0.003040 -0.002912 0.004822
4.09216 2.37153 2.32826 0.013858 0.005279 0.021141
8.24648 9.57065 2.30951 0.007745 0.007580 0.000469
12.41013 2.37026 2.32312 0.012758 0.001214 0.000795
8.24440 4.76624 2.31425 0.003144 -0.003024 -0.026239
6.85940 7.16755 2.31260 -0.006798 0.004942 -0.033509
5.47296 4.76616 2.31214 0.002449 -0.001174 -0.009324
15.17156 7.16553 2.31094 -0.000959 -0.000718 -0.012905
9.63036 2.36788 2.31641 0.004127 -0.008571 -0.009742
13.78535 9.56978 2.31757 0.000718 -0.003678 0.003765
6.85595 2.36876 2.31754 -0.000285 0.000710 0.005995
16.56001 9.56893 2.31718 0.000495 0.006225 -0.005613
5.47764 3.16696 4.58554 0.004610 0.010819 0.020610
4.08547 5.56478 4.56198 -0.002003 0.002473 -0.021767
2.70940 3.16502 4.59272 0.013268 0.006730 0.004923
12.39544 5.56006 4.56799 0.015487 0.001888 0.007244
6.85866 0.76477 4.57821 -0.008824 -0.002315 0.007740
11.01615 7.96433 4.57206 0.001261 0.003813 0.010459
4.08579 0.76036 4.57391 0.008092 0.017663 0.019367
13.78828 7.97065 4.56539 0.004095 0.002704 0.004379
9.63041 5.55906 4.57525 0.028282 0.007700 -0.047899
8.25060 3.15537 4.56671 0.006836 0.006353 -0.019435
6.86710 5.56760 4.55710 -0.005049 0.012398 -0.047813
11.02056 3.15789 4.56970 0.028425 -0.016104 -0.013396
8.24252 7.97022 4.56587 0.002615 0.050683 -0.046449
1.31656 0.76580 4.57377 0.013033 0.013566 0.017947
5.47186 7.97503 4.56179 0.001319 0.020149 -0.027325
9.63152 0.76595 4.57700 0.006892 -0.001598 0.003877
6.85853 3.95301 6.82205 -0.015379 0.038916 -0.065921
5.46656 1.54067 6.87763 0.000473 0.020216 0.013174
4.06497 3.97222 6.87939 -0.003557 0.033736 0.023845
8.24886 1.54850 6.88678 -0.006873 0.020103 -0.045888
5.48162 6.39216 6.81379 0.004636 0.030795 -0.063880
15.17047 8.76532 6.87778 0.006742 0.008067 -0.006584
13.76808 6.37494 6.84281 0.013364 0.012694 -0.004626
12.39839 8.76058 6.87458 0.009068 0.004473 0.009175
2.69810 1.55013 6.87835 0.000968 0.022377 0.019997
12.39253 3.95835 6.87753 0.018515 0.011287 -0.001611
11.01677 1.55538 6.87720 0.011256 0.006879 0.009215
9.65361 3.95399 6.86447 0.028438 0.017287 -0.109787
9.63098 8.75873 6.87512 0.017000 0.044164 0.005214
8.27099 6.38642 6.85731 0.002726 0.039512 -0.122989
6.86399 8.76609 6.87483 -0.005298 0.026881 -0.008502
11.01368 6.35824 6.87763 0.033956 0.026639 -0.001728
8.06583 3.72811 9.24100 0.051756 0.169279 -0.327078
7.97145 5.27348 9.02881 0.161384 0.289161 -0.181359
5.53157 4.67997 9.40979 0.154750 -0.027585 -0.036996
4.61305 5.91623 9.36308 -0.150123 0.052542 -0.071728
7.42247 4.46719 9.14726 -0.447710 -0.822934 -0.110228
4.59983 4.94333 9.27410 -0.234341 -0.213838 0.303297
8.80135 3.99131 11.27394 0.858063 0.540604 0.188627
6.57273 5.21448 11.64210 0.721059 0.149477 0.208244
7.41701 4.03268 11.66289 -1.408245 -0.636734 0.870344
-----------------------------------------------------------------------------------
total drift: 0.001011 -0.001519 0.007745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7787237137 eV
energy without entropy= -454.7793162079 energy(sigma->0) = -454.77892121
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.214 7.203 7.791
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 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.203 7.792
14 0.376 0.214 7.203 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.792
17 0.366 0.273 7.197 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.197 7.836
20 0.366 0.273 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.365 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.366 0.274 7.197 7.837
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.199 7.837
32 0.366 0.274 7.195 7.835
33 0.367 0.277 7.189 7.833
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.191 7.832
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.366 0.273 7.198 7.837
42 0.367 0.275 7.198 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.201 7.840
46 0.366 0.274 7.197 7.837
47 0.367 0.275 7.196 7.838
48 0.366 0.273 7.199 7.838
49 0.362 0.227 7.205 7.794
50 0.374 0.212 7.209 7.795
51 0.358 0.213 7.205 7.775
52 0.375 0.214 7.208 7.797
53 0.374 0.217 7.220 7.811
54 0.376 0.215 7.202 7.793
55 0.377 0.216 7.208 7.801
56 0.376 0.216 7.200 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.215 7.203 7.794
59 0.376 0.216 7.201 7.793
60 0.377 0.217 7.214 7.808
61 0.377 0.218 7.198 7.794
62 0.381 0.219 7.219 7.819
63 0.376 0.217 7.201 7.794
64 0.377 0.217 7.201 7.795
65 1.155 0.632 0.355 2.142
66 1.155 0.642 0.353 2.150
67 1.174 0.667 0.355 2.196
68 1.175 0.631 0.352 2.158
69 0.148 0.642 0.000 0.790
70 0.148 0.639 0.000 0.787
71 0.155 0.625 0.000 0.781
72 0.156 0.622 0.000 0.778
73 0.522 0.695 0.117 1.333
--------------------------------------------------
tot 29.48 21.44 462.39 513.31
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): 7652.527
User time (sec): 6487.981
System time (sec): 1164.546
Elapsed time (sec): 7658.800
Maximum memory used (kb): 218596.
Average memory used (kb): N/A
Minor page faults: 248113
Major page faults: 8
Voluntary context switches: 4450