./iterations/neb0_image02_iter43_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 2024.09.21 03:11:58
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 0.000- 3 2.77 15 2.77 1 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
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 0.913 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 2.80 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 2.79 18 2.80
29 2.80
8 0.162 0.164 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.912 0.913 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 0.911 0.663 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 15 2.77 7 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 2.80 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 2.81
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 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.76 25 2.77 17 2.77 29 2.77 44 2.77 19 2.77 20 2.77
24 2.77 5 2.80 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 41 2.77 26 2.77 18 2.77 23 2.77
25 2.77 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 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 0.996 0.080- 39 2.77 23 2.77 38 2.77 30 2.77 19 2.77 17 2.77 37 2.77 22 2.77
31 2.77 15 2.80 11 2.80 2 2.80
22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 33 2.76 35 2.77 20 2.77 24 2.77 21 2.77
23 2.78 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.76 21 2.77 24 2.77 39 2.77 19 2.77 46 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 20 2.76 46 2.76 23 2.77 22 2.77 18 2.77 35 2.77 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 18 2.77 31 2.77 27 2.77 26 2.77
19 2.77 7 2.79 14 2.80 3 2.80
26 0.245 0.746 0.080- 43 2.75 45 2.76 47 2.76 19 2.77 32 2.77 27 2.77 25 2.77 28 2.77
23 2.77 3 2.79 12 2.79 4 2.80
27 0.245 0.496 0.080- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.78 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 47 2.77 40 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 21 2.77 48 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 30 2.77 33 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 48 2.77 46 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 2.76 35 2.77 37 2.77 31 2.77 42 2.77 34 2.77 43 2.77
39 2.78 27 2.78 51 2.81 50 2.81
34 0.079 0.580 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 33 2.77 53 2.77 40 2.78 36 2.78
43 2.78 47 2.78 55 2.80 51 2.81
35 0.079 0.330 0.158- 34 2.77 22 2.77 33 2.77 39 2.77 46 2.77 44 2.77 24 2.77 36 2.77
51 2.78 20 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 41 2.76 20 2.76 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 40 2.77 30 2.77 33 2.77 39 2.77 21 2.77 31 2.77 38 2.77
48 2.77 50 2.80 56 2.80 52 2.80
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- 45 2.76 22 2.76 21 2.77 46 2.77 23 2.77 38 2.77 35 2.77 37 2.77
33 2.78 50 2.80 61 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 17 2.76 28 2.77 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 36 2.76 18 2.76 43 2.77 25 2.77 19 2.77 42 2.77 38 2.78 44 2.78
62 2.78 45 2.79 60 2.79 64 2.81
42 0.580 0.329 0.157- 29 2.75 48 2.76 31 2.76 49 2.77 37 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 2.75 27 2.76 41 2.77 45 2.77 53 2.77 33 2.77 49 2.78
34 2.78 42 2.78 47 2.78 62 2.81
44 0.830 0.329 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 36 2.77 42 2.77 18 2.77 35 2.77
41 2.78 60 2.78 58 2.80 59 2.81
45 0.328 0.830 0.157- 19 2.76 23 2.76 39 2.76 26 2.76 46 2.76 43 2.77 47 2.77 38 2.77
62 2.78 41 2.79 63 2.81 61 2.81
46 0.079 0.080 0.158- 44 2.76 45 2.76 24 2.76 47 2.77 32 2.77 39 2.77 48 2.77 35 2.77
23 2.77 57 2.80 63 2.80 59 2.80
47 0.078 0.831 0.157- 53 2.75 32 2.75 48 2.76 26 2.76 28 2.77 46 2.77 40 2.77 45 2.77
34 2.78 43 2.78 54 2.82 63 2.82
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 0.412 0.412 0.235- 65 2.73 33 2.74 42 2.77 43 2.78 52 2.78 50 2.79 51 2.79 53 2.80
60 2.80 62 2.82
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 0.159 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.78 49 2.79 53 2.81 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 2.80
42 2.82
53 0.161 0.666 0.234- 68 2.73 63 2.75 47 2.75 54 2.75 43 2.77 34 2.77 62 2.79 49 2.80
55 2.80 51 2.81
54 0.912 0.913 0.237- 53 2.75 52 2.75 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.664 0.236- 56 2.75 64 2.75 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 53 2.80
34 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.162 0.162 0.237- 63 2.75 61 2.77 50 2.77 59 2.77 51 2.78 58 2.78 46 2.80 35 2.80
39 2.81
58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.80
36 2.81
59 0.913 0.162 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 52 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 44 2.78 52 2.79 41 2.79 49 2.80 62 2.80
42 2.81
61 0.412 0.912 0.237- 62 2.73 50 2.75 56 2.77 57 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.81
62 0.413 0.666 0.236- 66 2.44 61 2.73 64 2.74 63 2.76 41 2.78 45 2.78 53 2.79 60 2.80
43 2.81 49 2.82
63 0.162 0.913 0.237- 53 2.75 57 2.75 62 2.76 59 2.76 61 2.77 54 2.78 46 2.80 45 2.81
47 2.82
64 0.662 0.662 0.237- 62 2.74 55 2.75 60 2.76 58 2.77 56 2.77 61 2.77 41 2.81 36 2.81
38 2.81
65 0.536 0.390 0.318- 69 1.00 66 1.57 49 2.73
66 0.445 0.551 0.310- 69 1.00 65 1.57 62 2.44
67 0.255 0.489 0.324- 70 0.97 68 1.54
68 0.108 0.618 0.322- 70 0.98 67 1.54 53 2.73
69 0.437 0.465 0.314- 65 1.00 66 1.00
70 0.157 0.516 0.320- 67 0.97 68 0.98
71 0.587 0.414 0.388-
72 0.323 0.541 0.401-
73 0.460 0.418 0.402-
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)
0.661510300 0.663508590 0.000705500
0.411656710 0.913410400 0.000479940
0.411742060 0.663582430 0.000781890
0.161619750 0.913499800 0.000650640
0.911791190 0.413285210 0.000784290
0.911869560 0.163325780 0.000891250
0.661759750 0.413436080 0.000721290
0.161725220 0.163642430 0.000765700
0.911617770 0.913487840 0.000780620
0.911429780 0.663459710 0.000671660
0.661642310 0.913337220 0.000661720
0.161634050 0.663549640 0.000706890
0.661837800 0.163195130 0.000804350
0.411816660 0.413305750 0.000691940
0.411605330 0.163291980 0.000854860
0.161676560 0.413247610 0.000793670
0.745086310 0.746384280 0.079666810
0.745193760 0.496449690 0.079687450
0.495262160 0.746566510 0.079763940
0.995419830 0.496311180 0.079760450
0.495216480 0.996431830 0.079698920
0.245610750 0.246934450 0.080214590
0.245366180 0.996727900 0.079516810
0.995886870 0.246760430 0.079979880
0.495411000 0.496275450 0.079637220
0.245331340 0.746456510 0.079553990
0.245407440 0.496297170 0.079560540
0.995162140 0.746236940 0.079529020
0.745267450 0.246501150 0.079745110
0.744943250 0.996622020 0.079807600
0.494993480 0.246612250 0.079806540
0.995238450 0.996582220 0.079784040
0.329119270 0.329824890 0.157882780
0.078584000 0.579507250 0.156937620
0.079445790 0.329550400 0.158068520
0.828411900 0.579016340 0.157252490
0.578646470 0.079572820 0.157638640
0.578783100 0.829438930 0.157409860
0.328826160 0.079198650 0.157494160
0.828477160 0.830129460 0.157165410
0.579209920 0.578904840 0.157419590
0.579875980 0.328534400 0.157188010
0.329323340 0.579891070 0.156732800
0.829671300 0.328714220 0.157293450
0.328148390 0.830381450 0.157071950
0.078837720 0.079754520 0.157502910
0.078069730 0.830712270 0.156982620
0.828812030 0.079701650 0.157580890
0.412344560 0.411891530 0.234682980
0.412639100 0.160451240 0.236843190
0.159452930 0.413749930 0.236765230
0.663243700 0.161241090 0.237007300
0.161312450 0.665851070 0.234383430
0.911783200 0.912894020 0.236807460
0.909713120 0.663993600 0.235540680
0.661974230 0.912387260 0.236713470
0.162467230 0.161555230 0.236868400
0.911599400 0.412272490 0.236805090
0.912637370 0.161957090 0.236811110
0.664972150 0.411773030 0.236102790
0.412417710 0.912498470 0.236727830
0.413247970 0.665644940 0.235695010
0.162372580 0.913155520 0.236702970
0.662321090 0.662292180 0.236807410
0.535721250 0.389701810 0.318138640
0.445412580 0.550536200 0.310035430
0.254743070 0.488803900 0.323888770
0.107679840 0.617823540 0.322255880
0.437230930 0.465391360 0.313957770
0.157229620 0.516160540 0.319958340
0.586514030 0.413777830 0.387821910
0.323224590 0.541189460 0.401332370
0.459935520 0.417777340 0.402047140
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)
0.66151030 0.66350859 0.00070550
0.41165671 0.91341040 0.00047994
0.41174206 0.66358243 0.00078189
0.16161975 0.91349980 0.00065064
0.91179119 0.41328521 0.00078429
0.91186956 0.16332578 0.00089125
0.66175975 0.41343608 0.00072129
0.16172522 0.16364243 0.00076570
0.91161777 0.91348784 0.00078062
0.91142978 0.66345971 0.00067166
0.66164231 0.91333722 0.00066172
0.16163405 0.66354964 0.00070689
0.66183780 0.16319513 0.00080435
0.41181666 0.41330575 0.00069194
0.41160533 0.16329198 0.00085486
0.16167656 0.41324761 0.00079367
0.74508631 0.74638428 0.07966681
0.74519376 0.49644969 0.07968745
0.49526216 0.74656651 0.07976394
0.99541983 0.49631118 0.07976045
0.49521648 0.99643183 0.07969892
0.24561075 0.24693445 0.08021459
0.24536618 0.99672790 0.07951681
0.99588687 0.24676043 0.07997988
0.49541100 0.49627545 0.07963722
0.24533134 0.74645651 0.07955399
0.24540744 0.49629717 0.07956054
0.99516214 0.74623694 0.07952902
0.74526745 0.24650115 0.07974511
0.74494325 0.99662202 0.07980760
0.49499348 0.24661225 0.07980654
0.99523845 0.99658222 0.07978404
0.32911927 0.32982489 0.15788278
0.07858400 0.57950725 0.15693762
0.07944579 0.32955040 0.15806852
0.82841190 0.57901634 0.15725249
0.57864647 0.07957282 0.15763864
0.57878310 0.82943893 0.15740986
0.32882616 0.07919865 0.15749416
0.82847716 0.83012946 0.15716541
0.57920992 0.57890484 0.15741959
0.57987598 0.32853440 0.15718801
0.32932334 0.57989107 0.15673280
0.82967130 0.32871422 0.15729345
0.32814839 0.83038145 0.15707195
0.07883772 0.07975452 0.15750291
0.07806973 0.83071227 0.15698262
0.82881203 0.07970165 0.15758089
0.41234456 0.41189153 0.23468298
0.41263910 0.16045124 0.23684319
0.15945293 0.41374993 0.23676523
0.66324370 0.16124109 0.23700730
0.16131245 0.66585107 0.23438343
0.91178320 0.91289402 0.23680746
0.90971312 0.66399360 0.23554068
0.66197423 0.91238726 0.23671347
0.16246723 0.16155523 0.23686840
0.91159940 0.41227249 0.23680509
0.91263737 0.16195709 0.23681111
0.66497215 0.41177303 0.23610279
0.41241771 0.91249847 0.23672783
0.41324797 0.66564494 0.23569501
0.16237258 0.91315552 0.23670297
0.66232109 0.66229218 0.23680741
0.53572125 0.38970181 0.31813864
0.44541258 0.55053620 0.31003543
0.25474307 0.48880390 0.32388877
0.10767984 0.61782354 0.32225588
0.43723093 0.46539136 0.31395777
0.15722962 0.51616054 0.31995834
0.58651403 0.41377783 0.38782191
0.32322459 0.54118946 0.40133237
0.45993552 0.41777734 0.40204714
position of ions in cartesian coordinates (Angst):
11.01222435 6.37070198 0.02049648
9.62744080 8.77014335 0.01394341
8.24347836 6.37141096 0.02271579
6.85580180 8.77100173 0.01890266
12.39996272 3.96817305 0.02278552
11.01519415 1.56817845 0.02589296
9.62872567 3.96962164 0.02095521
2.70017475 1.57121877 0.02224543
15.17088800 8.77088689 0.02267889
13.78278549 6.37023266 0.01951334
12.39860030 8.76944071 0.01922456
5.47037428 6.37109613 0.02053686
8.24239297 1.56692401 0.02336831
6.85690933 3.96837027 0.02010253
5.46862766 1.56785392 0.02483574
4.08330895 3.96781204 0.02305803
12.39824035 7.16643595 2.31451294
11.01393188 4.76667985 2.31511258
9.62947534 7.16818564 2.31733480
13.78739529 4.76534994 2.31723341
11.01408465 9.56727665 2.31544582
4.09193027 2.37095015 2.33042727
8.24566079 9.57011937 2.31015508
12.40920137 2.36927929 2.32360838
8.24364969 4.76500688 2.31365328
6.85790774 7.16712947 2.31123525
5.47200581 4.76521542 2.31142554
15.16998911 7.16502126 2.31050981
9.62917180 2.36678980 2.31678775
13.78383450 9.56910276 2.31860323
6.85502538 2.36785653 2.31857244
16.55861154 9.56872062 2.31791876
5.47727978 3.16682574 4.58687549
4.08372200 5.56416005 4.55941631
2.70765344 3.16419021 4.59227168
12.39426707 5.55944656 4.56856404
6.85650303 0.76402134 4.57978263
11.01486266 7.96388821 4.57313602
4.08469622 0.76042873 4.57558514
13.78702347 7.97051836 4.56603416
9.63077172 5.55837599 4.57341870
8.25024040 3.15443505 4.56669074
6.86577150 5.56784531 4.55346579
11.02069277 3.15616160 4.56975403
8.24132569 7.97293785 4.56331892
1.31618101 0.76576594 4.57583935
5.47056266 7.97611423 4.56072367
9.63077755 0.76525831 4.57810485
6.85492245 3.95479158 6.81810650
5.46434147 1.54057845 6.88086581
4.06144037 3.97263508 6.87860088
8.24714792 1.54816222 6.88563360
5.47956659 6.39319339 6.80940385
15.16943029 8.76518531 6.87982776
13.76671264 6.37535883 6.84302475
12.39701421 8.76031963 6.87709713
2.69683105 1.55117845 6.88159822
12.39222241 3.95844939 6.87975891
11.01611952 1.55503692 6.87993380
9.65512220 3.95365380 6.85935540
9.63082269 8.76138742 6.87751432
8.27160765 6.39121423 6.84750841
6.86223985 8.76769611 6.87679208
11.01447039 6.35902258 6.87982631
8.09977980 3.74173618 9.24269467
7.99011397 5.28599345 9.00727688
5.53397044 4.69326852 9.40974981
4.61870907 5.93205531 9.36231042
7.42740873 4.46847216 9.12123031
4.60449879 4.95593430 9.29556134
8.79637843 3.97290296 11.26716170
6.58361485 5.19625039 11.65967314
7.41518632 4.01130440 11.68043893
--------------------------------------------------------------------------------------------------------
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) : 0.4226402E+04 (-0.2538621E+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] -14409.971512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851852
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403446.61439619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79068890
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00076565
eigenvalues EBANDS = 2468.48048511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.40203767 eV
energy without entropy = 4226.40280331 energy(sigma->0) = 4226.40229288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4330295E+04 (-0.3925970E+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] -14409.971512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851852
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403446.61439619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79068890
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00339044
eigenvalues EBANDS = -1861.81848763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.89277898 eV
energy without entropy = -103.89616943 energy(sigma->0) = -103.89390913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3228702E+03 (-0.3016066E+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] -14409.971512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851852
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403446.61439619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79068890
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01060861
eigenvalues EBANDS = -2184.69594544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.76301864 eV
energy without entropy = -426.77362724 energy(sigma->0) = -426.76655484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8521663E+01 (-0.8421669E+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] -14409.971512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851852
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403446.61439619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79068890
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01275423
eigenvalues EBANDS = -2193.21975410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.28468167 eV
energy without entropy = -435.29743590 energy(sigma->0) = -435.28893308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.2944597E+00 (-0.2936977E+00)
number of electron 674.0000009 magnetization 69.8791855
augmentation part 188.3621299 magnetization 53.5810771
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14409.971512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99939E+01 rms(broyden)= 0.99935E+01
rms(prec ) = 0.10069E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851852
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403446.61439619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79068890
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01285444
eigenvalues EBANDS = -2193.51431398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.57914134 eV
energy without entropy = -435.59199578 energy(sigma->0) = -435.58342615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.4668610E+02 (-0.1104426E+02)
number of electron 674.0000010 magnetization 67.1230348
augmentation part 199.3716912 magnetization 50.3960246
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.793154 electrons x Angstroem
Tr[quadrupol] -14396.449407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018404 eV
added-field ion interaction 6.657089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72565E+01 rms(broyden)= 0.72559E+01
rms(prec ) = 0.77663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9109
0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.29095578
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402607.08267020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96920032
PAW double counting = 52109.61908406 -50401.54007131
entropy T*S EENTRO = 0.01711937
eigenvalues EBANDS = -2907.40224680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.89304553 eV
energy without entropy = -388.91016489 energy(sigma->0) = -388.89875198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11305
total energy-change (2. order) :-0.4036210E+03 (-0.4300162E+02)
number of electron 674.0000008 magnetization 65.5886056
augmentation part 182.1681899 magnetization 46.4222985
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.414468 electrons x Angstroem
Tr[quadrupol] -14414.742901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.203703 eV
added-field ion interaction -130.390924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14723E+02 rms(broyden)= 0.14723E+02
rms(prec ) = 0.19712E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6104
1.0694 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1222.05764372
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403434.32753845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36876532
PAW double counting = 56091.56136290 -54416.80770501
entropy T*S EENTRO = -0.01302057
eigenvalues EBANDS = -2304.58909661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -792.51400543 eV
energy without entropy = -792.50098486 energy(sigma->0) = -792.50966524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10027
total energy-change (2. order) : 0.2951538E+03 (-0.1109590E+02)
number of electron 674.0000009 magnetization 62.7940309
augmentation part 195.8467921 magnetization 50.6566579
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.045909 electrons x Angstroem
Tr[quadrupol] -14413.868588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.122453 eV
added-field ion interaction 59.901079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91079E+01 rms(broyden)= 0.91075E+01
rms(prec ) = 0.10265E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6300
1.4010 0.3236 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.43089669
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403204.01949400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.09445124
PAW double counting = 58069.08037268 -56418.83710522
entropy T*S EENTRO = -0.01353959
eigenvalues EBANDS = -2406.33139337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.36022829 eV
energy without entropy = -497.34668870 energy(sigma->0) = -497.35571510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.7722514E+02 (-0.6733991E+01)
number of electron 674.0000009 magnetization 60.1327462
augmentation part 199.8083606 magnetization 49.4061501
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.617139 electrons x Angstroem
Tr[quadrupol] -14393.752402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011142 eV
added-field ion interaction -12.544968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58633E+01 rms(broyden)= 0.58629E+01
rms(prec ) = 0.79343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
1.7068 0.6484 0.3804 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.09616044
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402588.98963072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.09996157
PAW double counting = 60806.37016821 -59185.47307605
entropy T*S EENTRO = -0.02193559
eigenvalues EBANDS = -2847.45231962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.13508850 eV
energy without entropy = -420.11315292 energy(sigma->0) = -420.12777664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) : 0.4462474E+02 (-0.3839504E+01)
number of electron 674.0000009 magnetization 58.1169736
augmentation part 200.3281575 magnetization 42.3922677
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.608771 electrons x Angstroem
Tr[quadrupol] -14415.054209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.075716 eV
added-field ion interaction -51.902278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31684E+01 rms(broyden)= 0.31682E+01
rms(prec ) = 0.42947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
1.8846 0.6032 0.6032 0.3726 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.67427672
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403107.76142239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24595255
PAW double counting = 61282.59632305 -59655.43986617
entropy T*S EENTRO = 0.01130727
eigenvalues EBANDS = -2254.07250034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.51034604 eV
energy without entropy = -375.52165331 energy(sigma->0) = -375.51411513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) :-0.1559305E+02 (-0.2045819E+01)
number of electron 674.0000010 magnetization 56.4887498
augmentation part 200.4673543 magnetization 40.9116347
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.300364 electrons x Angstroem
Tr[quadrupol] -14421.836545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002639 eV
added-field ion interaction 11.482723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45362E+01 rms(broyden)= 0.45355E+01
rms(prec ) = 0.59914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
2.1705 0.6995 0.4583 0.4583 0.1264 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.13235467
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403211.99947551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38046714
PAW double counting = 61910.94568293 -60287.51894649
entropy T*S EENTRO = -0.01768203
eigenvalues EBANDS = -2224.26138484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10340087 eV
energy without entropy = -391.08571884 energy(sigma->0) = -391.09750686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9944
total energy-change (2. order) : 0.1427858E+02 (-0.5777551E+00)
number of electron 674.0000010 magnetization 55.6761633
augmentation part 200.6758341 magnetization 40.3218337
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.482582 electrons x Angstroem
Tr[quadrupol] -14416.395024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006813 eV
added-field ion interaction 17.008942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28536E+01 rms(broyden)= 0.28535E+01
rms(prec ) = 0.36041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6562
2.0219 0.6383 0.6383 0.4513 0.4513 0.1261 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.65439985
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403105.86533603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.66297085
PAW double counting = 62584.07098455 -60968.35713938
entropy T*S EENTRO = -0.00362931
eigenvalues EBANDS = -2313.22265578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.82482201 eV
energy without entropy = -376.82119269 energy(sigma->0) = -376.82361223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) : 0.2627438E+01 (-0.2891857E+00)
number of electron 674.0000010 magnetization 54.7862875
augmentation part 201.1919662 magnetization 38.8420916
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.594094 electrons x Angstroem
Tr[quadrupol] -14410.865601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010325 eV
added-field ion interaction 15.621625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21212E+01 rms(broyden)= 0.21212E+01
rms(prec ) = 0.27361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6289
2.0660 0.6192 0.6192 0.5841 0.1262 0.3814 0.3814 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.26357075
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402977.92276973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33811053
PAW double counting = 62241.21069503 -60622.39035025
entropy T*S EENTRO = 0.00221775
eigenvalues EBANDS = -2439.93444136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19738402 eV
energy without entropy = -374.19960177 energy(sigma->0) = -374.19812327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) :-0.4422035E+00 (-0.1479936E+00)
number of electron 674.0000010 magnetization 53.0787961
augmentation part 201.1472340 magnetization 37.4791368
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.578993 electrons x Angstroem
Tr[quadrupol] -14407.899358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009807 eV
added-field ion interaction 20.406994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13605E+01 rms(broyden)= 0.13604E+01
rms(prec ) = 0.15079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
2.1354 0.7731 0.7731 0.6212 0.4017 0.4017 0.1261 0.2743 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.04945753
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402917.46918826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.65826003
PAW double counting = 62329.04558050 -60710.87702560
entropy T*S EENTRO = -0.01261059
eigenvalues EBANDS = -2502.26964439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.63958752 eV
energy without entropy = -374.62697693 energy(sigma->0) = -374.63538399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.4597327E+01 (-0.1228157E+00)
number of electron 674.0000010 magnetization 51.0510005
augmentation part 201.1161616 magnetization 35.8706717
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.550408 electrons x Angstroem
Tr[quadrupol] -14404.607507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008863 eV
added-field ion interaction 16.115091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15132E+01 rms(broyden)= 0.15131E+01
rms(prec ) = 0.17927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6440
2.0617 0.8156 0.8156 0.6736 0.6736 0.4067 0.4067 0.1261 0.2473 0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.75849911
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402874.94692223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.21238860
PAW double counting = 62559.44388881 -60942.95243059
entropy T*S EENTRO = -0.01665507
eigenvalues EBANDS = -2539.97126669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.23691479 eV
energy without entropy = -379.22025973 energy(sigma->0) = -379.23136310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) :-0.3127060E+01 (-0.1407851E+00)
number of electron 674.0000010 magnetization 49.1038030
augmentation part 200.6530172 magnetization 33.6312854
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.373770 electrons x Angstroem
Tr[quadrupol] -14406.759940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004087 eV
added-field ion interaction 7.597856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13085E+01 rms(broyden)= 0.13085E+01
rms(prec ) = 0.15714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6618
1.9336 1.0736 1.0736 0.7169 0.7169 0.3798 0.3798 0.4120 0.1261 0.2743
0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.24603964
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402953.23896433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.42582393
PAW double counting = 62509.78615315 -60890.64637787
entropy T*S EENTRO = -0.00691991
eigenvalues EBANDS = -2457.16531273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.36397485 eV
energy without entropy = -382.35705494 energy(sigma->0) = -382.36166821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10860
total energy-change (2. order) :-0.3414920E+01 (-0.1467308E+00)
number of electron 674.0000010 magnetization 45.9359477
augmentation part 200.2776367 magnetization 30.7414501
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.198429 electrons x Angstroem
Tr[quadrupol] -14409.405228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001152 eV
added-field ion interaction 3.441557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95344E+00 rms(broyden)= 0.95341E+00
rms(prec ) = 0.10971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7023
1.8354 1.8354 1.1387 0.6926 0.6926 0.6613 0.3756 0.3756 0.1261 0.2736
0.2328 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.09267627
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403029.92824176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.83204087
PAW double counting = 62420.16075303 -60798.78458097
entropy T*S EENTRO = -0.00553324
eigenvalues EBANDS = -2379.38159269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.77889524 eV
energy without entropy = -385.77336200 energy(sigma->0) = -385.77705082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11119
total energy-change (2. order) :-0.5097510E+01 (-0.1482278E+00)
number of electron 674.0000010 magnetization 43.6358463
augmentation part 200.1537745 magnetization 29.0525438
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.066128 electrons x Angstroem
Tr[quadrupol] -14410.989540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction 2.922608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73235E+00 rms(broyden)= 0.73233E+00
rms(prec ) = 0.86196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
2.0187 2.0187 1.1259 0.6886 0.6886 0.6957 0.3938 0.3938 0.4070 0.1261
0.2553 0.2519 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57475067
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403072.64646732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.15643819
PAW double counting = 62392.16930106 -60770.39738982
entropy T*S EENTRO = -0.00523393
eigenvalues EBANDS = -2337.96338720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.87640511 eV
energy without entropy = -390.87117117 energy(sigma->0) = -390.87466046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.3185435E+01 (-0.7681258E-01)
number of electron 674.0000010 magnetization 40.7529616
augmentation part 200.2404345 magnetization 26.9145522
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.073199 electrons x Angstroem
Tr[quadrupol] -14410.576642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction 3.671937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76849E+00 rms(broyden)= 0.76848E+00
rms(prec ) = 0.95086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7353
2.1947 2.1947 0.9518 0.9518 0.7430 0.7430 0.5969 0.3897 0.3897 0.1261
0.3281 0.2668 0.2308 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.32405093
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403059.58919454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.91577084
PAW double counting = 62371.35929336 -60750.05086572
entropy T*S EENTRO = -0.00999774
eigenvalues EBANDS = -2352.24648100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.06184060 eV
energy without entropy = -394.05184286 energy(sigma->0) = -394.05850802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11472
total energy-change (2. order) :-0.3535983E+01 (-0.1218997E+00)
number of electron 674.0000010 magnetization 39.0677739
augmentation part 200.3610047 magnetization 26.4672068
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.135126 electrons x Angstroem
Tr[quadrupol] -14410.065883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction 7.181571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78891E+00 rms(broyden)= 0.78891E+00
rms(prec ) = 0.95107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7236
2.2237 2.2237 1.0209 1.0209 0.7598 0.7598 0.5012 0.5012 0.3816 0.3816
0.1261 0.2813 0.2508 0.2344 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.83330740
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403035.69605285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.50265240
PAW double counting = 62260.09823791 -60638.59803687
entropy T*S EENTRO = -0.01667350
eigenvalues EBANDS = -2380.95684154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.59782377 eV
energy without entropy = -397.58115027 energy(sigma->0) = -397.59226594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) :-0.1541631E+01 (-0.4362342E-01)
number of electron 674.0000010 magnetization 36.7591196
augmentation part 200.3849265 magnetization 24.8618843
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.165869 electrons x Angstroem
Tr[quadrupol] -14410.004880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000805 eV
added-field ion interaction 9.310379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75887E+00 rms(broyden)= 0.75887E+00
rms(prec ) = 0.91001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7457
2.4128 2.1466 1.2362 1.2362 0.7138 0.7138 0.6713 0.6713 0.3835 0.3835
0.1261 0.3262 0.2614 0.2461 0.1871 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.96184468
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403028.80047377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.48993386
PAW double counting = 62208.88505664 -60587.24939319
entropy T*S EENTRO = -0.02061834
eigenvalues EBANDS = -2390.64138832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.13945518 eV
energy without entropy = -399.11883685 energy(sigma->0) = -399.13258240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11341
total energy-change (2. order) :-0.2056073E+01 (-0.5726131E-01)
number of electron 674.0000010 magnetization 32.4280412
augmentation part 200.3539487 magnetization 21.4231719
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.182397 electrons x Angstroem
Tr[quadrupol] -14410.162127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000973 eV
added-field ion interaction 10.238123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75613E+00 rms(broyden)= 0.75613E+00
rms(prec ) = 0.90615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8324
3.4295 2.2800 1.4798 1.4798 0.7102 0.7102 0.7025 0.7025 0.5606 0.3857
0.3857 0.1261 0.3100 0.2642 0.2346 0.1873 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.88942044
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403030.26140287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.06394370
PAW double counting = 62165.48682739 -60543.74986293
entropy T*S EENTRO = -0.01627968
eigenvalues EBANDS = -2390.84375774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.19552844 eV
energy without entropy = -401.17924875 energy(sigma->0) = -401.19010188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12462
total energy-change (2. order) :-0.3134761E+01 (-0.1343020E+00)
number of electron 674.0000010 magnetization 28.0907068
augmentation part 200.2293238 magnetization 18.9201999
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.132859 electrons x Angstroem
Tr[quadrupol] -14411.186689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000516 eV
added-field ion interaction 6.664714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69095E+00 rms(broyden)= 0.69094E+00
rms(prec ) = 0.79629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8792
4.3863 2.4043 1.5473 1.5473 0.7208 0.7208 0.7233 0.7233 0.6505 0.3840
0.3840 0.1261 0.3466 0.2786 0.2660 0.2344 0.1873 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.31646823
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403050.58451475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.85921595
PAW double counting = 62062.68822657 -60440.40592235
entropy T*S EENTRO = -0.02128987
eigenvalues EBANDS = -2368.41805660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.33028956 eV
energy without entropy = -404.30899969 energy(sigma->0) = -404.32319294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12377
total energy-change (2. order) :-0.2895647E+01 (-0.1026790E+00)
number of electron 674.0000010 magnetization 26.1022357
augmentation part 200.1290899 magnetization 18.6315422
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.015751 electrons x Angstroem
Tr[quadrupol] -14412.825068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.743116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52568E+00 rms(broyden)= 0.52567E+00
rms(prec ) = 0.55798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
4.7454 2.4202 1.5837 1.5837 0.7248 0.7248 0.7425 0.7425 0.5995 0.3823
0.3823 0.1261 0.3295 0.2998 0.2998 0.2622 0.2341 0.1873 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39537930
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403077.53060803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.58987865
PAW double counting = 61940.04553608 -60317.04920392
entropy T*S EENTRO = -0.02524613
eigenvalues EBANDS = -2336.88725598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.22593678 eV
energy without entropy = -407.20069065 energy(sigma->0) = -407.21752140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.1920007E+01 (-0.2274048E-01)
number of electron 674.0000010 magnetization 24.9829416
augmentation part 200.0823934 magnetization 18.4019359
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.072263 electrons x Angstroem
Tr[quadrupol] -14413.649845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -5.996605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48430E+00 rms(broyden)= 0.48430E+00
rms(prec ) = 0.50115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8426
4.8078 2.4300 1.5998 1.5998 0.7261 0.7261 0.7421 0.7421 0.5795 0.3820
0.3820 0.3200 0.3200 0.1261 0.3215 0.2623 0.2345 0.1873 0.2031 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.65551298
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403090.16240211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92892409
PAW double counting = 61897.38340839 -60274.17033620
entropy T*S EENTRO = -0.02828762
eigenvalues EBANDS = -2317.98834611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14594333 eV
energy without entropy = -409.11765571 energy(sigma->0) = -409.13651412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) :-0.8464445E+00 (-0.6744258E-02)
number of electron 674.0000010 magnetization 24.9651857
augmentation part 200.0633294 magnetization 18.9510233
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.113894 electrons x Angstroem
Tr[quadrupol] -14414.067753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -7.412408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47638E+00 rms(broyden)= 0.47638E+00
rms(prec ) = 0.48771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8360
4.7755 2.3627 1.5658 1.5658 0.6563 0.7252 0.7252 0.7483 0.7483 0.3839
0.3839 0.5038 0.4547 0.4547 0.1261 0.3083 0.2635 0.2343 0.2002 0.1873
0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.23948298
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403097.34919771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.18865557
PAW double counting = 61881.84620291 -60258.57673066
entropy T*S EENTRO = -0.02938794
eigenvalues EBANDS = -2309.54699625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.99238784 eV
energy without entropy = -409.96299989 energy(sigma->0) = -409.98259186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11158
total energy-change (2. order) :-0.9222896E-01 (-0.8979326E-03)
number of electron 674.0000010 magnetization 24.7676006
augmentation part 200.0626916 magnetization 18.7629558
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.107746 electrons x Angstroem
Tr[quadrupol] -14414.166359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction -6.047870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47316E+00 rms(broyden)= 0.47316E+00
rms(prec ) = 0.48329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7960
4.7835 2.3673 1.5646 1.5646 0.5857 0.7249 0.7249 0.7507 0.7507 0.5439
0.3838 0.3838 0.4311 0.4311 0.1261 0.3081 0.2634 0.2344 0.1873 0.1995
0.1787 0.0248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.60406141
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403097.44914184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.09688393
PAW double counting = 61881.58652725 -60258.31916222
entropy T*S EENTRO = -0.02947470
eigenvalues EBANDS = -2310.80989390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.08461680 eV
energy without entropy = -410.05514211 energy(sigma->0) = -410.07479190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) :-0.9370862E-01 (-0.3463716E-03)
number of electron 674.0000010 magnetization 27.0140640
augmentation part 200.0630520 magnetization 21.1382933
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.115545 electrons x Angstroem
Tr[quadrupol] -14414.226144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction -5.796162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48905E+00 rms(broyden)= 0.48905E+00
rms(prec ) = 0.50335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8449
4.6803 2.0263 2.1862 1.5269 1.5269 0.7284 0.7284 0.7325 0.7325 0.5925
0.5925 0.5340 0.3863 0.3863 0.1261 0.3379 0.2969 0.2969 0.2609 0.2348
0.1873 0.1973 0.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.85571842
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403097.35376479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99749987
PAW double counting = 61879.04549511 -60255.75251666
entropy T*S EENTRO = -0.02902954
eigenvalues EBANDS = -2311.17731109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17832542 eV
energy without entropy = -410.14929587 energy(sigma->0) = -410.16864890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15755
total energy-change (2. order) : 0.7304459E+00 (-0.1426117E-01)
number of electron 674.0000010 magnetization 28.6859169
augmentation part 200.0591506 magnetization 21.3639986
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.051177 electrons x Angstroem
Tr[quadrupol] -14414.103313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -2.414521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41398E+00 rms(broyden)= 0.41397E+00
rms(prec ) = 0.42288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8838
4.8170 2.9227 2.2148 1.5171 1.5171 0.7292 0.7292 0.8283 0.8283 0.6720
0.6720 0.5523 0.3830 0.3830 0.3561 0.3561 0.1261 0.3200 0.2739 0.2632
0.2347 0.1873 0.1971 0.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23767325
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403103.47736432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.77114741
PAW double counting = 61917.78325752 -60294.84327142
entropy T*S EENTRO = -0.02522516
eigenvalues EBANDS = -2308.12968007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.44787954 eV
energy without entropy = -409.42265437 energy(sigma->0) = -409.43947115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16535
total energy-change (2. order) :-0.1573808E+00 (-0.1579624E-01)
number of electron 674.0000010 magnetization 31.1105725
augmentation part 200.0692789 magnetization 22.5953951
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.016538 electrons x Angstroem
Tr[quadrupol] -14414.391990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.730913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54514E+00 rms(broyden)= 0.54513E+00
rms(prec ) = 0.64787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9221
4.9288 3.9204 2.3007 1.5433 1.5433 1.0100 1.0100 0.7254 0.7254 0.6363
0.6363 0.4628 0.4523 0.4523 0.3854 0.3854 0.1261 0.3131 0.2639 0.2686
0.2345 0.1873 0.1975 0.2099 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92135007
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403114.54248367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96235090
PAW double counting = 61916.12710421 -60293.36784505
entropy T*S EENTRO = -0.01283952
eigenvalues EBANDS = -2298.92848049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60526030 eV
energy without entropy = -409.59242078 energy(sigma->0) = -409.60098046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17397
total energy-change (2. order) : 0.2656622E+00 (-0.3204679E-01)
number of electron 674.0000010 magnetization 35.8176404
augmentation part 200.0745752 magnetization 25.9138743
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.007092 electrons x Angstroem
Tr[quadrupol] -14415.045163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.292276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93446E+00 rms(broyden)= 0.93444E+00
rms(prec ) = 0.12035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9552
5.4679 4.6507 2.3523 1.5614 1.5614 1.0613 1.0613 0.7251 0.7251 0.6228
0.6228 0.5361 0.5361 0.3854 0.3854 0.4039 0.1261 0.3085 0.2721 0.2721
0.2600 0.2354 0.1973 0.1874 0.1859 0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94454507
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403134.25093983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.21031901
PAW double counting = 61902.21180524 -60279.74740871
entropy T*S EENTRO = -0.01620702
eigenvalues EBANDS = -2280.92729510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33959808 eV
energy without entropy = -409.32339106 energy(sigma->0) = -409.33419574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17412
total energy-change (2. order) : 0.2972028E+01 (-0.9423280E-01)
number of electron 674.0000010 magnetization 28.4782463
augmentation part 200.1165283 magnetization 16.8911543
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.126261 electrons x Angstroem
Tr[quadrupol] -14414.588955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction 4.826870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13378E+01 rms(broyden)= 0.13378E+01
rms(prec ) = 0.17421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
5.3590 3.6972 2.3302 1.5456 1.5456 1.0974 1.0974 0.7250 0.7250 0.3658
0.6183 0.6183 0.5718 0.5718 0.3851 0.3851 0.1261 0.3463 0.3118 0.3118
0.3005 0.2609 0.2350 0.1971 0.1872 0.1885 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.47867409
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403139.31294796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.86779944
PAW double counting = 61939.45001364 -60317.58082014
entropy T*S EENTRO = -0.01836681
eigenvalues EBANDS = -2280.48750514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.36756962 eV
energy without entropy = -406.34920281 energy(sigma->0) = -406.36144735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17503
total energy-change (2. order) :-0.1698959E+01 (-0.2208430E+00)
number of electron 674.0000010 magnetization 20.9934419
augmentation part 200.0436157 magnetization 12.1274402
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.087123 electrons x Angstroem
Tr[quadrupol] -14416.377867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction -2.550821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10438E+01 rms(broyden)= 0.10438E+01
rms(prec ) = 0.13691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
7.3268 2.2288 1.6846 1.6846 1.5697 1.5697 1.2554 1.2554 0.7274 0.7274
0.7440 0.7440 0.5876 0.5876 0.3843 0.3843 0.3632 0.3632 0.1261 0.3135
0.3053 0.2632 0.2632 0.2347 0.1971 0.1873 0.1838 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10122831
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403149.03587715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.08040853
PAW double counting = 61859.59712026 -60236.95971499
entropy T*S EENTRO = -0.02083270
eigenvalues EBANDS = -2264.06444365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.06652812 eV
energy without entropy = -408.04569542 energy(sigma->0) = -408.05958389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17792
total energy-change (2. order) :-0.2023753E+01 (-0.1090570E+00)
number of electron 674.0000010 magnetization 15.0637386
augmentation part 200.0546062 magnetization 9.4523208
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.348952 electrons x Angstroem
Tr[quadrupol] -14418.498618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003562 eV
added-field ion interaction -11.257902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82154E+00 rms(broyden)= 0.82152E+00
rms(prec ) = 0.10455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0338
10.1354 2.1260 1.7108 1.7108 1.7080 1.7080 1.3189 1.3189 0.7278 0.7278
0.7799 0.7799 0.5198 0.5198 0.5231 0.3843 0.3843 0.3523 0.3523 0.1261
0.3228 0.2919 0.2659 0.2350 0.2496 0.1971 0.1873 0.1847 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.39080637
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403153.20938088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.44054048
PAW double counting = 61808.13811528 -60185.21570280
entropy T*S EENTRO = -0.01665255
eigenvalues EBANDS = -2250.85359036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.09028121 eV
energy without entropy = -410.07362866 energy(sigma->0) = -410.08473036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17432
total energy-change (2. order) :-0.1364467E+01 (-0.3762365E-01)
number of electron 674.0000010 magnetization 8.8160509
augmentation part 200.0364234 magnetization 5.8725803
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.562872 electrons x Angstroem
Tr[quadrupol] -14420.192708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009269 eV
added-field ion interaction -13.121254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68288E+00 rms(broyden)= 0.68285E+00
rms(prec ) = 0.76939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
13.4385 2.1252 1.9311 1.9311 1.5802 1.5802 1.2371 1.2371 0.7274 0.7274
0.7752 0.7752 0.6259 0.5450 0.5450 0.3846 0.3846 0.3537 0.3537 0.1261
0.3232 0.3027 0.2774 0.2600 0.2349 0.2035 0.1973 0.1873 0.1847 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.52174867
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403154.17570061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48386974
PAW double counting = 61768.02496891 -60144.87425174
entropy T*S EENTRO = -0.01580866
eigenvalues EBANDS = -2247.65515770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45474812 eV
energy without entropy = -411.43893946 energy(sigma->0) = -411.44947857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17223
total energy-change (2. order) :-0.1682484E+01 (-0.3338402E-01)
number of electron 674.0000010 magnetization 9.2165511
augmentation part 199.3454196 magnetization 8.3943481
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.760780 electrons x Angstroem
Tr[quadrupol] -14421.988858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016932 eV
added-field ion interaction -13.194986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94645E+00 rms(broyden)= 0.94457E+00
rms(prec ) = 0.10692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
13.2484 2.1007 1.9006 1.9006 1.5978 1.5978 1.2580 1.2580 0.7275 0.7275
0.7795 0.7795 0.6170 0.5435 0.5435 0.3845 0.3845 0.3542 0.3542 0.0328
0.3263 0.1261 0.2992 0.2772 0.2596 0.2349 0.1974 0.2023 0.1873 0.1847
0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.44035284
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403153.32165730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75780094
PAW double counting = 61711.72466487 -60088.11656274
entropy T*S EENTRO = 0.01559554
eigenvalues EBANDS = -2248.87300944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.13723202 eV
energy without entropy = -413.15282756 energy(sigma->0) = -413.14243053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) : 0.1520123E+00 (-0.1287580E-02)
number of electron 674.0000010 magnetization 7.8665190
augmentation part 199.3344381 magnetization 6.9710188
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.722448 electrons x Angstroem
Tr[quadrupol] -14420.693386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015269 eV
added-field ion interaction -40.551723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96071E+00 rms(broyden)= 0.96063E+00
rms(prec ) = 0.10841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
14.4288 2.0500 2.0167 2.0167 1.5287 1.5287 1.2219 1.2219 0.7272 0.7272
0.7822 0.7822 0.6359 0.5307 0.5307 0.3845 0.3845 0.2366 0.2366 0.3531
0.3531 0.1261 0.3264 0.2997 0.2718 0.2577 0.2349 0.1967 0.1873 0.1929
0.1848 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.08527907
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403157.80428361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96988556
PAW double counting = 61715.80802001 -60092.25941031
entropy T*S EENTRO = 0.01259777
eigenvalues EBANDS = -2217.03289152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98521976 eV
energy without entropy = -412.99781754 energy(sigma->0) = -412.98941902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13566
total energy-change (2. order) : 0.7262585E-01 (-0.2931464E-02)
number of electron 674.0000010 magnetization 5.7686433
augmentation part 200.0829535 magnetization 4.7074005
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.630330 electrons x Angstroem
Tr[quadrupol] -14419.972873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011623 eV
added-field ion interaction -44.784337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57990E+00 rms(broyden)= 0.57717E+00
rms(prec ) = 0.64625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
15.4772 2.0999 2.0999 2.0153 1.4709 1.4709 1.1556 1.1556 0.8081 0.8081
0.7273 0.7273 0.6369 0.5165 0.5165 0.3849 0.3849 0.2728 0.2728 0.4042
0.3118 0.3118 0.3226 0.1261 0.2855 0.2606 0.2357 0.2298 0.1323 0.1971
0.1872 0.1876 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.85631092
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403145.08579325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77719536
PAW double counting = 61734.34765953 -60110.73963815
entropy T*S EENTRO = 0.01630622
eigenvalues EBANDS = -2225.32021779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.91259391 eV
energy without entropy = -412.92890013 energy(sigma->0) = -412.91802932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14875
total energy-change (2. order) :-0.8394650E+00 (-0.5307594E-02)
number of electron 674.0000010 magnetization 5.7934089
augmentation part 199.3516196 magnetization 5.4438743
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.710128 electrons x Angstroem
Tr[quadrupol] -14420.152914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014753 eV
added-field ion interaction -56.810140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89196E+00 rms(broyden)= 0.89072E+00
rms(prec ) = 0.10164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
15.4290 2.1142 2.1142 2.0075 1.4666 1.4666 1.1351 1.1351 0.8161 0.8161
0.7274 0.7274 0.6354 0.5037 0.5037 0.3270 0.3270 0.3851 0.3851 0.4038
0.3291 0.3044 0.3044 0.2828 0.2605 0.1261 0.2352 0.2114 0.1873 0.1975
0.1928 0.1734 0.1323 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.82737859
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403151.77553044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00165015
PAW double counting = 61731.57940885 -60107.84580726
entropy T*S EENTRO = 0.03004958
eigenvalues EBANDS = -2206.80479161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75205889 eV
energy without entropy = -413.78210847 energy(sigma->0) = -413.76207542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10727
total energy-change (2. order) : 0.4177573E+00 (-0.4723010E-03)
number of electron 674.0000010 magnetization 5.9451165
augmentation part 199.3656795 magnetization 5.5417298
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.704818 electrons x Angstroem
Tr[quadrupol] -14420.020641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014533 eV
added-field ion interaction -58.488273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86953E+00 rms(broyden)= 0.86949E+00
rms(prec ) = 0.99198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0517
15.4834 2.1283 2.1283 2.0198 1.4625 1.4625 1.1292 1.1292 0.8148 0.8148
0.7274 0.7274 0.6404 0.5076 0.5076 0.3715 0.3715 0.3850 0.3850 0.3903
0.3287 0.3112 0.3112 0.2826 0.2606 0.1261 0.1373 0.1373 0.2351 0.2199
0.1972 0.1874 0.1870 0.1323 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.14946490
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403150.46737816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36227374
PAW double counting = 61738.23025328 -60114.52050316
entropy T*S EENTRO = 0.02928692
eigenvalues EBANDS = -2206.35328232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33430154 eV
energy without entropy = -413.36358846 energy(sigma->0) = -413.34406385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) : 0.3287894E-01 (-0.4943570E-03)
number of electron 674.0000010 magnetization 6.1751874
augmentation part 199.6456721 magnetization 4.9139771
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.687454 electrons x Angstroem
Tr[quadrupol] -14419.751005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013826 eV
added-field ion interaction -59.098433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69143E+00 rms(broyden)= 0.69071E+00
rms(prec ) = 0.75516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
15.5850 2.1742 2.1742 1.9594 1.4834 1.4834 1.1246 1.1246 0.8179 0.8179
0.8157 0.8157 0.7311 0.7311 0.6005 0.5357 0.5357 0.3843 0.3843 0.0797
0.3571 0.3571 0.3341 0.1261 0.2133 0.2133 0.3058 0.2829 0.2612 0.2345
0.2313 0.1971 0.1873 0.1848 0.1323 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.54001253
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403146.45665790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32306851
PAW double counting = 61745.77579305 -60122.09975664
entropy T*S EENTRO = 0.02271247
eigenvalues EBANDS = -2209.64217789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30142261 eV
energy without entropy = -413.32413508 energy(sigma->0) = -413.30899343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14025
total energy-change (2. order) :-0.4356069E+00 (-0.1968453E-02)
number of electron 674.0000010 magnetization 4.5208416
augmentation part 200.0669300 magnetization 3.6645294
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.661177 electrons x Angstroem
Tr[quadrupol] -14419.329217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012789 eV
added-field ion interaction -56.839505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41753E+00 rms(broyden)= 0.41514E+00
rms(prec ) = 0.42841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
18.8170 2.1685 2.1685 2.0095 1.3854 1.3854 1.2737 1.2737 1.0834 1.0834
0.7300 0.7300 0.7764 0.7764 0.5538 0.5538 0.5698 0.4715 0.3843 0.3843
0.0733 0.3501 0.3501 0.2126 0.2126 0.1261 0.3253 0.2974 0.2718 0.2613
0.2344 0.2320 0.1971 0.1873 0.1849 0.1323 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.79997696
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403137.19999307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78785618
PAW double counting = 61775.83138850 -60152.36046048
entropy T*S EENTRO = 0.01322423
eigenvalues EBANDS = -2220.84460509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73702950 eV
energy without entropy = -413.75025373 energy(sigma->0) = -413.74143757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16126
total energy-change (2. order) :-0.1038421E+01 (-0.5113782E-02)
number of electron 674.0000010 magnetization 4.0553920
augmentation part 200.1042679 magnetization 3.4041088
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.708250 electrons x Angstroem
Tr[quadrupol] -14418.924603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014675 eV
added-field ion interaction -58.773069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36634E+00 rms(broyden)= 0.36620E+00
rms(prec ) = 0.40942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1831
20.5824 2.1529 2.1529 2.0418 1.3640 1.3640 1.4183 1.4183 1.1350 1.1350
0.7279 0.7279 0.7508 0.7508 0.6042 0.6042 0.6345 0.4884 0.3840 0.3840
0.0733 0.3629 0.3629 0.1261 0.2139 0.2139 0.3325 0.2985 0.2985 0.2641
0.2574 0.2349 0.2283 0.1971 0.1873 0.1849 0.1323 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.86452741
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403117.06678569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56958357
PAW double counting = 61797.61761268 -60174.62303044
entropy T*S EENTRO = 0.00786410
eigenvalues EBANDS = -2238.38080498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77545009 eV
energy without entropy = -414.78331419 energy(sigma->0) = -414.77807146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14950
total energy-change (2. order) :-0.8521328E-01 (-0.2159917E-02)
number of electron 674.0000010 magnetization 4.0939659
augmentation part 199.9745641 magnetization 3.2257276
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.774768 electrons x Angstroem
Tr[quadrupol] -14420.113875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017561 eV
added-field ion interaction -34.242064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45244E+00 rms(broyden)= 0.45220E+00
rms(prec ) = 0.56623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
20.9439 2.1225 2.1225 2.0432 1.3558 1.3558 1.5146 1.5146 1.1874 1.1874
0.7268 0.7268 0.7514 0.7514 0.6761 0.6183 0.6183 0.3839 0.3839 0.3842
0.3842 0.3976 0.0734 0.3349 0.3349 0.3229 0.2137 0.2137 0.1261 0.2750
0.2619 0.2353 0.2342 0.2088 0.1972 0.1873 0.1849 0.1323 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.39264662
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403107.70237342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40765649
PAW double counting = 61811.01985670 -60188.34472707
entropy T*S EENTRO = 0.00609206
eigenvalues EBANDS = -2271.87539801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86066337 eV
energy without entropy = -414.86675543 energy(sigma->0) = -414.86269406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13123
total energy-change (2. order) : 0.2915670E-01 (-0.9555108E-03)
number of electron 674.0000010 magnetization 4.1904541
augmentation part 199.7334141 magnetization 3.3384932
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.748991 electrons x Angstroem
Tr[quadrupol] -14419.450221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016412 eV
added-field ion interaction -44.276276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56324E+00 rms(broyden)= 0.56283E+00
rms(prec ) = 0.70306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
21.1213 2.0413 2.0413 2.0319 1.6550 1.6550 1.3470 1.3470 1.2368 1.2368
0.7252 0.7252 0.7856 0.7856 0.6356 0.6356 0.6540 0.4693 0.4693 0.3844
0.3844 0.0734 0.3779 0.3465 0.3465 0.2129 0.2129 0.3148 0.1261 0.2919
0.2663 0.2586 0.2346 0.2272 0.1323 0.1972 0.1873 0.1846 0.1668 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.35958319
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403104.07693059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37810326
PAW double counting = 61822.83335340 -60200.34810539
entropy T*S EENTRO = 0.00768076
eigenvalues EBANDS = -2265.22077457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83150668 eV
energy without entropy = -414.83918744 energy(sigma->0) = -414.83406693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12999
total energy-change (2. order) :-0.4294603E-01 (-0.8660748E-03)
number of electron 674.0000010 magnetization 3.8290101
augmentation part 200.0332713 magnetization 3.1877569
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.705712 electrons x Angstroem
Tr[quadrupol] -14418.900097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014570 eV
added-field ion interaction -48.034615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31319E+00 rms(broyden)= 0.31230E+00
rms(prec ) = 0.37830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
21.5324 2.1714 1.9291 1.9291 1.8280 1.8280 1.3463 1.3463 1.1987 1.1987
0.8127 0.8127 0.7235 0.7235 0.7098 0.7098 0.6199 0.4955 0.4955 0.4485
0.3844 0.3844 0.0734 0.3499 0.3499 0.3251 0.1261 0.2130 0.2130 0.2963
0.2780 0.2642 0.2542 0.2350 0.2263 0.1323 0.1971 0.1873 0.1848 0.1660
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.60308649
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403097.59068783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22796256
PAW double counting = 61834.86089389 -60212.56775569
entropy T*S EENTRO = 0.00704211
eigenvalues EBANDS = -2267.65057750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87445271 eV
energy without entropy = -414.88149482 energy(sigma->0) = -414.87680008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12756
total energy-change (2. order) :-0.4956751E+00 (-0.7193429E-03)
number of electron 674.0000010 magnetization 3.3439236
augmentation part 199.9723185 magnetization 2.8991025
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.681925 electrons x Angstroem
Tr[quadrupol] -14418.709644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013604 eV
added-field ion interaction -48.450084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29267E+00 rms(broyden)= 0.29259E+00
rms(prec ) = 0.34424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
21.7840 2.2904 2.2904 2.1757 1.6219 1.6219 1.3517 1.3517 1.1346 1.1346
0.8169 0.8169 0.7318 0.7318 0.7942 0.7942 0.6177 0.5428 0.5428 0.4656
0.3840 0.3840 0.0734 0.3673 0.3673 0.3695 0.3131 0.3131 0.1261 0.2130
0.2130 0.2816 0.2639 0.2488 0.2348 0.2252 0.1971 0.1873 0.1848 0.1323
0.1651 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.18858273
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403091.02295994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66586395
PAW double counting = 61836.14980320 -60213.99456696
entropy T*S EENTRO = 0.00359253
eigenvalues EBANDS = -2273.59602657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37012778 eV
energy without entropy = -415.37372032 energy(sigma->0) = -415.37132529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12351
total energy-change (2. order) :-0.3788245E+00 (-0.6125197E-03)
number of electron 674.0000010 magnetization 2.0262918
augmentation part 200.1103195 magnetization 1.5208817
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.653907 electrons x Angstroem
Tr[quadrupol] -14418.524715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012509 eV
added-field ion interaction -42.557472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20564E+00 rms(broyden)= 0.20539E+00
rms(prec ) = 0.23225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
22.4393 2.8400 2.8400 2.0214 1.7190 1.7190 1.3648 1.3648 1.1384 1.1384
1.0130 1.0130 0.7283 0.7283 0.7016 0.7016 0.6882 0.6397 0.6397 0.5072
0.5072 0.3842 0.3842 0.0734 0.3577 0.3577 0.3467 0.2130 0.2130 0.1261
0.3096 0.3021 0.2726 0.2624 0.2444 0.2349 0.2250 0.1323 0.1971 0.1873
0.1848 0.1650 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.08229013
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403077.07305268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21522109
PAW double counting = 61843.00441883 -60221.00861794
entropy T*S EENTRO = 0.00859767
eigenvalues EBANDS = -2293.21339260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74895224 eV
energy without entropy = -415.75754991 energy(sigma->0) = -415.75181813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14560
total energy-change (2. order) :-0.3822115E+00 (-0.2081608E-02)
number of electron 674.0000010 magnetization 1.2886571
augmentation part 200.1548455 magnetization 0.9937468
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.603564 electrons x Angstroem
Tr[quadrupol] -14417.820757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010657 eV
added-field ion interaction -37.480217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16052E+00 rms(broyden)= 0.16048E+00
rms(prec ) = 0.18395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
22.9541 3.1629 3.1629 1.8814 1.8814 1.8438 1.3672 1.3672 1.1722 1.1722
1.0575 1.0575 0.7279 0.7279 0.7059 0.7059 0.6564 0.6564 0.6813 0.5321
0.5321 0.3842 0.3842 0.0734 0.3821 0.3553 0.3553 0.2130 0.2130 0.1261
0.3235 0.2919 0.2919 0.2764 0.2635 0.2447 0.2349 0.2252 0.1323 0.1971
0.1873 0.1848 0.1651 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.16139616
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403048.61712311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69003249
PAW double counting = 61856.75504064 -60235.05581151
entropy T*S EENTRO = 0.00420886
eigenvalues EBANDS = -2326.30449053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13116375 eV
energy without entropy = -416.13537260 energy(sigma->0) = -416.13256670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13562
total energy-change (2. order) :-0.1842252E+00 (-0.1163612E-02)
number of electron 674.0000010 magnetization 0.7656941
augmentation part 200.1647515 magnetization 0.5989503
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.555549 electrons x Angstroem
Tr[quadrupol] -14417.253831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009029 eV
added-field ion interaction -31.183515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11310E+00 rms(broyden)= 0.11309E+00
rms(prec ) = 0.12497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
23.3954 3.1314 2.0513 1.8776 1.8776 1.3045 1.3045 1.0381 1.0381 0.9650
0.9650 0.8322 0.8322 0.6185 0.6185 0.0740 0.5467 0.5467 0.2572 0.2572
0.4555 0.3806 0.3806 0.2947 0.2947 0.1502 0.1502 0.3196 0.3196 0.3071
0.1651 0.1651 0.2799 0.2656 0.2438 0.2352 0.2257 0.1866 0.1866 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.45972724
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403025.85684828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43217378
PAW double counting = 61872.30552776 -60250.86939758
entropy T*S EENTRO = 0.00050346
eigenvalues EBANDS = -2355.02265858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31538895 eV
energy without entropy = -416.31589241 energy(sigma->0) = -416.31555677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11866
total energy-change (2. order) :-0.3980127E-01 (-0.4902476E-03)
number of electron 674.0000010 magnetization 0.6992654
augmentation part 200.1868875 magnetization 0.6324090
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.536780 electrons x Angstroem
Tr[quadrupol] -14416.898339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008429 eV
added-field ion interaction -28.528423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91397E-01 rms(broyden)= 0.91394E-01
rms(prec ) = 0.10152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
23.4865 2.9799 2.0659 2.0659 2.0247 1.3041 1.3041 1.0341 1.0341 1.1008
1.1008 0.7750 0.7750 0.6494 0.6494 0.5895 0.5895 0.0740 0.4403 0.4403
0.2530 0.2530 0.4305 0.3781 0.2702 0.2702 0.1575 0.1575 0.3411 0.3076
0.3035 0.1647 0.1647 0.2765 0.1858 0.1871 0.1973 0.2579 0.2259 0.2351
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.11541872
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403013.83357281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36998964
PAW double counting = 61864.48926081 -60243.08472364
entropy T*S EENTRO = 0.00053641
eigenvalues EBANDS = -2369.64768260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35519022 eV
energy without entropy = -416.35572663 energy(sigma->0) = -416.35536902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11895
total energy-change (2. order) :-0.1255138E+00 (-0.5807394E-03)
number of electron 674.0000010 magnetization 0.7272905
augmentation part 200.1913416 magnetization 0.6619002
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.504026 electrons x Angstroem
Tr[quadrupol] -14416.436855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007432 eV
added-field ion interaction -25.283822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59316E-01 rms(broyden)= 0.59314E-01
rms(prec ) = 0.62929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
23.5957 2.7476 2.2268 2.2268 2.1507 1.2988 1.2988 1.2419 1.2419 1.0269
1.0269 0.7538 0.7538 0.6951 0.6951 0.6403 0.6403 0.0741 0.4864 0.4864
0.2507 0.2507 0.4313 0.4313 0.1613 0.1613 0.2680 0.2680 0.3493 0.3087
0.3087 0.3109 0.1653 0.1653 0.2766 0.1856 0.1872 0.1974 0.2537 0.2254
0.2352 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.36101716
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -403004.25717924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27776564
PAW double counting = 61863.40870283 -60242.02938219
entropy T*S EENTRO = 0.00080793
eigenvalues EBANDS = -2382.47801937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48070399 eV
energy without entropy = -416.48151192 energy(sigma->0) = -416.48097330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12260
total energy-change (2. order) :-0.1465056E+00 (-0.6184621E-03)
number of electron 674.0000010 magnetization 0.5195802
augmentation part 200.1846264 magnetization 0.4329303
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.473649 electrons x Angstroem
Tr[quadrupol] -14415.900711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006563 eV
added-field ion interaction -23.759987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41199E-01 rms(broyden)= 0.41197E-01
rms(prec ) = 0.43383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
23.8710 2.7224 2.7224 2.1625 2.1625 1.3066 1.3066 1.3661 1.3661 1.0165
1.0165 0.8168 0.8168 0.7912 0.7912 0.5731 0.5731 0.5395 0.5395 0.0741
0.2455 0.2455 0.4471 0.4471 0.2882 0.2882 0.1537 0.1537 0.3679 0.3453
0.3073 0.3073 0.3017 0.1655 0.1655 0.1862 0.1868 0.1977 0.2721 0.2529
0.2254 0.2391 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.88572037
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402996.06126052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16574254
PAW double counting = 61865.29945799 -60243.93864371
entropy T*S EENTRO = 0.00075248
eigenvalues EBANDS = -2392.21456196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62720955 eV
energy without entropy = -416.62796202 energy(sigma->0) = -416.62746037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12797
total energy-change (2. order) :-0.1398145E+00 (-0.8955292E-03)
number of electron 674.0000010 magnetization 0.2191914
augmentation part 200.1812879 magnetization 0.1547731
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.435906 electrons x Angstroem
Tr[quadrupol] -14415.298028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005559 eV
added-field ion interaction -20.566092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36007E-01 rms(broyden)= 0.36005E-01
rms(prec ) = 0.44883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
24.2056 3.3582 3.3582 1.9025 1.7682 1.7682 1.3005 1.3005 1.2387 1.2387
1.0091 1.0091 0.7579 0.7579 0.7504 0.6132 0.6132 0.6363 0.0738 0.5022
0.5022 0.2491 0.2491 0.4373 0.4373 0.2945 0.2945 0.1474 0.1474 0.3513
0.3398 0.1643 0.1643 0.3138 0.1867 0.1867 0.1981 0.3023 0.2842 0.2706
0.2254 0.2512 0.2352 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.08062049
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402983.84260221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03674983
PAW double counting = 61868.10130778 -60246.77363952
entropy T*S EENTRO = 0.00060311
eigenvalues EBANDS = -2407.60564674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76702400 eV
energy without entropy = -416.76762711 energy(sigma->0) = -416.76722504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12177
total energy-change (2. order) :-0.7754417E-01 (-0.6282617E-03)
number of electron 674.0000010 magnetization -0.2346687
augmentation part 200.1834659 magnetization -0.2522552
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.411622 electrons x Angstroem
Tr[quadrupol] -14414.816535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004957 eV
added-field ion interaction -18.192273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41056E-01 rms(broyden)= 0.41055E-01
rms(prec ) = 0.55150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1212
18.6435 3.1406 2.5441 2.5441 1.4989 1.4989 1.1195 1.1195 1.2379 1.2379
0.7347 0.7347 0.6735 0.6735 0.4056 0.4056 0.0739 0.5891 0.4991 0.4991
0.4414 0.1105 0.1105 0.3558 0.3167 0.3167 0.3259 0.3259 0.1628 0.1628
0.2916 0.2916 0.1851 0.1874 0.2023 0.2046 0.2664 0.2294 0.2391 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.45504085
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402972.91192591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95122782
PAW double counting = 61868.46722969 -60247.17134564
entropy T*S EENTRO = 0.00063467
eigenvalues EBANDS = -2420.87101291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84456817 eV
energy without entropy = -416.84520284 energy(sigma->0) = -416.84477973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.1573024E-01 (-0.3009701E-03)
number of electron 674.0000010 magnetization -0.1001557
augmentation part 200.1927361 magnetization -0.0217974
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.421330 electrons x Angstroem
Tr[quadrupol] -14414.669152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005193 eV
added-field ion interaction -17.364248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29576E-01 rms(broyden)= 0.29574E-01
rms(prec ) = 0.32581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
18.5639 4.6129 2.4095 2.1816 1.5611 1.5611 1.0881 1.0881 1.1966 1.1966
0.8377 0.8377 0.7485 0.7485 0.4044 0.4044 0.6433 0.0741 0.4930 0.4930
0.5000 0.1124 0.1124 0.3762 0.3110 0.3110 0.3464 0.3393 0.1628 0.1628
0.2921 0.2921 0.2870 0.1855 0.1855 0.2013 0.2078 0.2606 0.2294 0.2421
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.28282952
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402966.88480709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89521470
PAW double counting = 61866.90806604 -60245.58921846
entropy T*S EENTRO = 0.00062886
eigenvalues EBANDS = -2427.70859524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86029841 eV
energy without entropy = -416.86092726 energy(sigma->0) = -416.86050803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.6123364E-01 (-0.3318088E-03)
number of electron 674.0000010 magnetization -0.0737861
augmentation part 200.1846397 magnetization -0.0340102
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.408274 electrons x Angstroem
Tr[quadrupol] -14414.317068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004876 eV
added-field ion interaction -15.608025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25131E-01 rms(broyden)= 0.25131E-01
rms(prec ) = 0.27278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
18.9602 5.1285 2.4055 2.1515 1.5864 1.5864 1.1144 1.1144 1.2900 1.2900
0.8447 0.8447 0.7571 0.7571 0.4361 0.4361 0.6386 0.0728 0.5296 0.5296
0.5109 0.4391 0.0999 0.0999 0.3694 0.3032 0.3032 0.3399 0.3399 0.1653
0.1653 0.1853 0.1917 0.2046 0.2046 0.2935 0.2935 0.2881 0.2620 0.2291
0.2407 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.03936940
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402961.00388359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84598123
PAW double counting = 61869.20233147 -60247.90608467
entropy T*S EENTRO = 0.00063003
eigenvalues EBANDS = -2435.33545918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92153205 eV
energy without entropy = -416.92216209 energy(sigma->0) = -416.92174206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.4275274E-01 (-0.1110414E-03)
number of electron 674.0000010 magnetization -0.1459261
augmentation part 200.1829352 magnetization -0.1190176
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.402289 electrons x Angstroem
Tr[quadrupol] -14414.234033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004734 eV
added-field ion interaction -12.978664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26136E-01 rms(broyden)= 0.26136E-01
rms(prec ) = 0.26698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
19.9703 5.4546 2.5848 1.8040 1.8040 1.5842 1.5842 1.1243 1.1243 0.9819
0.9819 0.9534 0.7642 0.7642 0.4338 0.4338 0.6757 0.0725 0.6346 0.5547
0.4943 0.4943 0.1018 0.1018 0.3824 0.3693 0.3106 0.3106 0.1654 0.1654
0.1854 0.1919 0.2013 0.2013 0.3268 0.3268 0.2911 0.2911 0.2893 0.2619
0.2301 0.2417 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.66887251
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402957.80242301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80508673
PAW double counting = 61868.34280688 -60247.05843746
entropy T*S EENTRO = 0.00065205
eigenvalues EBANDS = -2441.15642576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96428479 eV
energy without entropy = -416.96493685 energy(sigma->0) = -416.96450214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) :-0.4649559E-01 (-0.7191919E-04)
number of electron 674.0000010 magnetization -0.1198920
augmentation part 200.1845045 magnetization -0.0849610
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.400859 electrons x Angstroem
Tr[quadrupol] -14414.165363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004701 eV
added-field ion interaction -11.736533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28890E-01 rms(broyden)= 0.28890E-01
rms(prec ) = 0.31150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
19.9530 6.2419 2.7604 1.9719 1.9719 1.6060 1.6060 1.1096 1.1096 1.0823
1.0823 0.8321 0.8321 0.7685 0.7685 0.4235 0.4235 0.6363 0.0737 0.5233
0.5233 0.5125 0.4770 0.0929 0.1150 0.3692 0.3692 0.3347 0.2976 0.2976
0.1664 0.1664 0.1857 0.1977 0.1977 0.1940 0.3054 0.2904 0.2904 0.2745
0.2310 0.2521 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.91103686
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402955.62751339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75181322
PAW double counting = 61866.02048721 -60244.73649305
entropy T*S EENTRO = 0.00074343
eigenvalues EBANDS = -2444.56643791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01078038 eV
energy without entropy = -417.01152381 energy(sigma->0) = -417.01102819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11052
total energy-change (2. order) :-0.3919530E-01 (-0.5182960E-04)
number of electron 674.0000010 magnetization -0.0543165
augmentation part 200.1821365 magnetization -0.0306868
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.399393 electrons x Angstroem
Tr[quadrupol] -14414.049847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004667 eV
added-field ion interaction -11.693623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31807E-01 rms(broyden)= 0.31807E-01
rms(prec ) = 0.35536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9457
9.9859 4.9756 2.7355 1.8087 1.8087 1.2894 1.2894 1.0882 1.0882 1.0059
1.0059 0.7791 0.4883 0.4883 0.0739 0.5906 0.5906 0.5943 0.5773 0.5773
0.0807 0.4064 0.1038 0.3021 0.3021 0.3522 0.3522 0.3250 0.1639 0.1639
0.3070 0.1850 0.2020 0.2020 0.2858 0.2725 0.2313 0.2533 0.2533 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.95398110
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402954.49473946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71430587
PAW double counting = 61865.49963818 -60244.21168004
entropy T*S EENTRO = 0.00072232
eigenvalues EBANDS = -2445.74778690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04997568 eV
energy without entropy = -417.05069799 energy(sigma->0) = -417.05021645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10482
total energy-change (2. order) :-0.1669260E-01 (-0.1977460E-04)
number of electron 674.0000010 magnetization -0.0271733
augmentation part 200.1802148 magnetization -0.0199443
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.399314 electrons x Angstroem
Tr[quadrupol] -14413.932765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004665 eV
added-field ion interaction -12.882712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33326E-01 rms(broyden)= 0.33325E-01
rms(prec ) = 0.37602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9654
10.1868 5.6766 2.7298 1.8338 1.8338 1.2847 1.2847 1.0845 1.0845 1.0914
1.0127 1.0127 0.6728 0.6728 0.4764 0.4764 0.0725 0.5594 0.5594 0.5655
0.4908 0.0841 0.0841 0.3351 0.3351 0.3836 0.3569 0.1636 0.1636 0.3243
0.1846 0.2028 0.1938 0.3051 0.2940 0.2789 0.2661 0.2528 0.2308 0.2405
0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.76489417
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402954.15533074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70204258
PAW double counting = 61866.08506796 -60244.79622624
entropy T*S EENTRO = 0.00073458
eigenvalues EBANDS = -2444.90343384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06666827 eV
energy without entropy = -417.06740285 energy(sigma->0) = -417.06691313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9949
total energy-change (2. order) :-0.9215153E-02 (-0.1605391E-04)
number of electron 674.0000010 magnetization -0.0098929
augmentation part 200.1800965 magnetization -0.0102457
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.396010 electrons x Angstroem
Tr[quadrupol] -14413.843208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004588 eV
added-field ion interaction -12.776107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34462E-01 rms(broyden)= 0.34462E-01
rms(prec ) = 0.38964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9645
10.1653 5.8146 2.7788 1.2820 1.2820 1.7295 1.7295 1.6382 1.1059 1.1059
1.0418 1.0418 0.6930 0.6930 0.4745 0.4745 0.0723 0.5622 0.5622 0.5579
0.5114 0.0783 0.0783 0.3379 0.3379 0.3877 0.3520 0.3367 0.1633 0.1633
0.3047 0.3047 0.1849 0.1929 0.2030 0.2881 0.2740 0.2260 0.2307 0.2395
0.2540 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.87157621
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402952.83210904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69643239
PAW double counting = 61866.67498433 -60245.38529548
entropy T*S EENTRO = 0.00075987
eigenvalues EBANDS = -2446.33781497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07588343 eV
energy without entropy = -417.07664330 energy(sigma->0) = -417.07613672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8403
total energy-change (2. order) :-0.4947223E-03 (-0.6133397E-05)
number of electron 674.0000010 magnetization -0.0567408
augmentation part 200.1806773 magnetization -0.0617178
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.395057 electrons x Angstroem
Tr[quadrupol] -14413.812882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004566 eV
added-field ion interaction -12.745361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34560E-01 rms(broyden)= 0.34560E-01
rms(prec ) = 0.39089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9702
10.5339 5.7124 2.7768 2.0698 1.3336 1.3336 1.6436 1.6436 1.0476 1.0476
0.9793 0.9793 0.7519 0.7519 0.8058 0.4804 0.4804 0.0739 0.5725 0.5725
0.4839 0.4839 0.0825 0.0825 0.3957 0.3391 0.3391 0.3580 0.3254 0.1626
0.1651 0.3068 0.3005 0.1847 0.1958 0.2046 0.2046 0.2766 0.2627 0.2316
0.2440 0.2440 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.90234367
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402952.44457569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69757705
PAW double counting = 61866.91615942 -60245.62327988
entropy T*S EENTRO = 0.00075162
eigenvalues EBANDS = -2446.76093761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07637815 eV
energy without entropy = -417.07712977 energy(sigma->0) = -417.07662869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8193
total energy-change (2. order) :-0.1362529E-02 (-0.4447226E-05)
number of electron 674.0000010 magnetization -0.1162359
augmentation part 200.1828185 magnetization -0.1115377
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.393704 electrons x Angstroem
Tr[quadrupol] -14413.777823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004535 eV
added-field ion interaction -12.701701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33482E-01 rms(broyden)= 0.33482E-01
rms(prec ) = 0.37262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9813
10.9495 5.5961 2.8919 2.4361 1.2984 1.2984 1.5915 1.5915 1.2206 1.2206
0.9815 0.9815 0.8878 0.7616 0.7616 0.4565 0.4565 0.0785 0.6035 0.5553
0.5553 0.5077 0.0648 0.4175 0.3598 0.3320 0.3320 0.2714 0.2714 0.3227
0.1567 0.1627 0.3009 0.1841 0.2050 0.2050 0.2003 0.2093 0.2093 0.2755
0.2755 0.2425 0.2425 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.94603538
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402951.44524614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69286982
PAW double counting = 61866.76271641 -60245.46676431
entropy T*S EENTRO = 0.00074441
eigenvalues EBANDS = -2447.80367951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07774068 eV
energy without entropy = -417.07848509 energy(sigma->0) = -417.07798881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9799
total energy-change (2. order) :-0.9110660E-03 (-0.1034725E-04)
number of electron 674.0000010 magnetization -0.0462725
augmentation part 200.1855591 magnetization -0.0291570
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.392767 electrons x Angstroem
Tr[quadrupol] -14413.729082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004513 eV
added-field ion interaction -12.671479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32240E-01 rms(broyden)= 0.32240E-01
rms(prec ) = 0.34426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
8.8190 4.7321 2.6182 1.5206 1.5206 1.5979 1.0309 1.0309 1.3165 1.3165
0.8199 0.8199 0.8332 0.8332 0.0866 0.7324 0.5644 0.5644 0.6261 0.0306
0.5050 0.1372 0.2509 0.2509 0.3594 0.3594 0.1638 0.1864 0.1884 0.3328
0.2970 0.2970 0.3097 0.2402 0.2402 0.2777 0.2706 0.2352 0.2352 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.97627890
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402950.10991360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68647628
PAW double counting = 61866.74067953 -60245.43918163
entropy T*S EENTRO = 0.00071732
eigenvalues EBANDS = -2449.16929181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07865174 eV
energy without entropy = -417.07936906 energy(sigma->0) = -417.07889085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8365
total energy-change (2. order) : 0.2635804E-02 (-0.7660375E-05)
number of electron 674.0000010 magnetization -0.1431918
augmentation part 200.1847687 magnetization -0.1416150
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.391603 electrons x Angstroem
Tr[quadrupol] -14413.710105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004486 eV
added-field ion interaction -12.633937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33839E-01 rms(broyden)= 0.33839E-01
rms(prec ) = 0.36212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9234
9.7365 3.9926 2.5175 1.3591 1.3591 1.4876 1.4876 1.6205 1.2541 1.2541
0.8192 0.8192 0.8314 0.8314 0.7889 0.5864 0.5864 0.0794 0.6213 0.5230
0.0366 0.2942 0.2942 0.1279 0.3921 0.3703 0.3703 0.1637 0.3327 0.1837
0.1921 0.3041 0.3029 0.2064 0.2199 0.2199 0.2742 0.2742 0.2605 0.2408
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.01384778
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402950.04773616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69380968
PAW double counting = 61867.66524711 -60246.36471124
entropy T*S EENTRO = 0.00070209
eigenvalues EBANDS = -2449.27275846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07601594 eV
energy without entropy = -417.07671803 energy(sigma->0) = -417.07624997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10294
total energy-change (2. order) :-0.2276315E-02 (-0.1006089E-04)
number of electron 674.0000010 magnetization -0.1512042
augmentation part 200.1874061 magnetization -0.1298780
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.389765 electrons x Angstroem
Tr[quadrupol] -14413.651277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004444 eV
added-field ion interaction -12.574643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34700E-01 rms(broyden)= 0.34700E-01
rms(prec ) = 0.36264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
9.6252 3.6370 2.2633 2.2633 2.4804 1.7288 1.0463 1.0463 1.2696 1.2696
0.9649 0.9649 0.8245 0.8245 0.8034 0.0796 0.6198 0.5818 0.4602 0.4602
0.0305 0.3200 0.3200 0.1303 0.3868 0.3868 0.3580 0.3580 0.1637 0.1840
0.1840 0.1987 0.3264 0.3058 0.2958 0.2239 0.2784 0.2784 0.2509 0.2509
0.2469 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.07318314
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402948.46794087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68491370
PAW double counting = 61867.28300167 -60245.97921706
entropy T*S EENTRO = 0.00070422
eigenvalues EBANDS = -2450.90852031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07829225 eV
energy without entropy = -417.07899647 energy(sigma->0) = -417.07852699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6857
total energy-change (2. order) : 0.3413804E-03 (-0.2749389E-05)
number of electron 674.0000010 magnetization -0.1466667
augmentation part 200.1879856 magnetization -0.1242997
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.388754 electrons x Angstroem
Tr[quadrupol] -14413.624765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004421 eV
added-field ion interaction -12.542026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35902E-01 rms(broyden)= 0.35902E-01
rms(prec ) = 0.37260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9289
9.7735 3.5698 2.6743 2.6743 2.4737 1.7931 1.2744 1.2744 0.8631 0.8631
0.9519 0.9519 0.8419 0.8419 0.8017 0.4272 0.4272 0.0921 0.6171 0.5844
0.4778 0.4778 0.0181 0.4064 0.3273 0.3273 0.1217 0.3626 0.3325 0.1636
0.1773 0.1875 0.1875 0.2091 0.3038 0.2951 0.2801 0.2801 0.2705 0.2219
0.2569 0.2412 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.10582399
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402947.93376555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68448999
PAW double counting = 61867.43277624 -60246.12767279
entropy T*S EENTRO = 0.00070049
eigenvalues EBANDS = -2451.47588652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07795087 eV
energy without entropy = -417.07865137 energy(sigma->0) = -417.07818437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5729
total energy-change (2. order) : 0.1948233E-03 (-0.4180725E-06)
number of electron 674.0000010 magnetization -0.1477662
augmentation part 200.1879469 magnetization -0.1265648
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.388408 electrons x Angstroem
Tr[quadrupol] -14413.619264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004413 eV
added-field ion interaction -12.530838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36265E-01 rms(broyden)= 0.36265E-01
rms(prec ) = 0.37639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9443
9.9627 3.3490 3.3490 3.1756 2.5708 1.6343 1.3417 1.3417 0.8121 0.8121
0.6929 0.6929 0.9574 0.9574 0.7971 0.6734 0.6734 0.0805 0.6182 0.6182
0.0130 0.4915 0.4632 0.4632 0.1070 0.3205 0.3205 0.3779 0.3379 0.1636
0.1636 0.1788 0.1865 0.1865 0.3243 0.2148 0.3023 0.2857 0.2857 0.2319
0.2715 0.2564 0.2487 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.11701964
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402947.85450355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68504076
PAW double counting = 61867.52596318 -60246.22101228
entropy T*S EENTRO = 0.00070031
eigenvalues EBANDS = -2451.56654737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07775605 eV
energy without entropy = -417.07845636 energy(sigma->0) = -417.07798949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) :-0.2960571E-03 (-0.2015905E-06)
number of electron 674.0000010 magnetization -0.1481770
augmentation part 200.1878383 magnetization -0.1264970
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.388988 electrons x Angstroem
Tr[quadrupol] -14413.627363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004427 eV
added-field ion interaction -12.549562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35682E-01 rms(broyden)= 0.35682E-01
rms(prec ) = 0.37054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
7.6111 4.4789 2.1492 2.1492 1.3251 1.3251 1.3938 1.3938 0.8668 0.8668
1.0128 0.7849 0.7849 0.0752 0.6516 0.6516 0.6636 0.6113 0.6113 0.0393
0.0766 0.3037 0.3037 0.3908 0.3679 0.3679 0.3603 0.3289 0.1637 0.1747
0.1764 0.1950 0.2130 0.2894 0.2894 0.2333 0.2552 0.2552 0.2438 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.09828226
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402948.01869811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68451010
PAW double counting = 61867.44234785 -60246.13754830
entropy T*S EENTRO = 0.00070100
eigenvalues EBANDS = -2451.38323017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07805211 eV
energy without entropy = -417.07875311 energy(sigma->0) = -417.07828578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11944
total energy-change (2. order) : 0.1044048E-01 (-0.8755815E-04)
number of electron 674.0000010 magnetization -0.1636421
augmentation part 200.1924549 magnetization -0.1455281
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.382257 electrons x Angstroem
Tr[quadrupol] -14413.432390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004275 eV
added-field ion interaction -14.613403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46092E-01 rms(broyden)= 0.46092E-01
rms(prec ) = 0.47268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
7.7650 4.4786 2.1276 2.1276 1.3227 1.3227 1.3478 1.3478 1.2174 0.8714
0.8714 0.7841 0.7841 0.0866 0.7079 0.7079 0.6402 0.6115 0.6115 0.0455
0.3023 0.3023 0.0775 0.3444 0.3444 0.3906 0.3675 0.3597 0.1636 0.1750
0.1750 0.3136 0.1972 0.2109 0.2984 0.2836 0.2607 0.2434 0.2434 0.2351
0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.03459286
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402945.98672378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69511227
PAW double counting = 61867.89454148 -60246.57491449
entropy T*S EENTRO = 0.00067308
eigenvalues EBANDS = -2451.36647631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06761163 eV
energy without entropy = -417.06828471 energy(sigma->0) = -417.06783599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7132
total energy-change (2. order) :-0.2630620E-03 (-0.3380986E-05)
number of electron 674.0000010 magnetization -0.1621935
augmentation part 200.1924129 magnetization -0.1419019
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.381629 electrons x Angstroem
Tr[quadrupol] -14413.744489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004261 eV
added-field ion interaction -7.757617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47375E-01 rms(broyden)= 0.47375E-01
rms(prec ) = 0.48041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8581
7.7549 4.4847 2.1114 2.1114 1.3856 1.3856 1.2555 1.2555 1.2015 0.8984
0.8984 0.7983 0.7983 0.7668 0.7668 0.0887 0.6813 0.5938 0.5938 0.3942
0.3942 0.0554 0.0759 0.3668 0.3668 0.4019 0.4019 0.3550 0.3384 0.1630
0.1757 0.1757 0.1978 0.2119 0.2946 0.2946 0.2862 0.2611 0.2349 0.2432
0.2460 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.89039345
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402945.35841772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69304997
PAW double counting = 61868.06286247 -60246.74423397
entropy T*S EENTRO = 0.00065824
eigenvalues EBANDS = -2458.84777039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06787469 eV
energy without entropy = -417.06853293 energy(sigma->0) = -417.06809411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6945
total energy-change (2. order) : 0.1968038E-02 (-0.5129140E-05)
number of electron 674.0000010 magnetization -0.1725850
augmentation part 200.1922839 magnetization -0.1538302
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.380610 electrons x Angstroem
Tr[quadrupol] -14413.899692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004238 eV
added-field ion interaction -4.330119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50222E-01 rms(broyden)= 0.50221E-01
rms(prec ) = 0.50730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8745
8.0537 4.7154 2.0650 2.0650 1.8635 1.3143 1.1707 1.1707 1.1407 1.1407
0.8793 0.8793 0.9568 0.0920 0.7367 0.7367 0.6972 0.5892 0.5892 0.5546
0.5546 0.0541 0.0761 0.3360 0.3360 0.3642 0.3642 0.3839 0.3608 0.1633
0.1745 0.1745 0.3328 0.1975 0.2078 0.2861 0.2861 0.2893 0.2733 0.2615
0.2372 0.2372 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31791392
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402945.01855537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69429447
PAW double counting = 61868.21985867 -60246.90181453
entropy T*S EENTRO = 0.00065785
eigenvalues EBANDS = -2462.61384492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06590665 eV
energy without entropy = -417.06656450 energy(sigma->0) = -417.06612594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6656
total energy-change (2. order) : 0.1352136E-02 (-0.3520226E-05)
number of electron 674.0000010 magnetization -0.1676081
augmentation part 200.1925224 magnetization -0.1479511
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.379268 electrons x Angstroem
Tr[quadrupol] -14413.602391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004208 eV
added-field ion interaction -9.972802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52844E-01 rms(broyden)= 0.52844E-01
rms(prec ) = 0.53402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
8.1667 5.1051 2.0621 2.0621 1.9298 1.3288 1.2281 1.2281 1.0698 1.0698
0.8414 0.8414 0.9646 0.1725 0.7451 0.7451 0.0006 0.6891 0.5955 0.5955
0.6042 0.6042 0.0770 0.3098 0.3098 0.3942 0.1609 0.1609 0.3573 0.3573
0.1772 0.1910 0.3311 0.3311 0.2080 0.2767 0.2767 0.2905 0.2335 0.2389
0.2416 0.2583 0.2644 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.67526109
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402944.73965607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69426454
PAW double counting = 61868.19521045 -60246.87771699
entropy T*S EENTRO = 0.00066219
eigenvalues EBANDS = -2457.24816299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06455452 eV
energy without entropy = -417.06521670 energy(sigma->0) = -417.06477525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) :-0.8888698E-03 (-0.7468278E-06)
number of electron 674.0000010 magnetization -0.1000492
augmentation part 200.1924865 magnetization -0.0808241
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.379256 electrons x Angstroem
Tr[quadrupol] -14413.433192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004208 eV
added-field ion interaction -13.367130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51492E-01 rms(broyden)= 0.51492E-01
rms(prec ) = 0.52129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8078
5.6332 2.7357 2.1086 2.1086 1.1019 1.6017 1.6017 1.2354 1.2354 0.9791
0.9791 0.8847 0.8847 0.0959 0.7035 0.7035 0.6621 0.6621 0.0215 0.5920
0.5475 0.4971 0.0858 0.4001 0.3949 0.1684 0.1802 0.1850 0.1998 0.3504
0.3368 0.3219 0.3024 0.2546 0.2546 0.2385 0.2443 0.2771 0.2771 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.28093349
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402944.81887055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69403164
PAW double counting = 61868.19257686 -60246.87493589
entropy T*S EENTRO = 0.00066419
eigenvalues EBANDS = -2453.77542638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06544339 eV
energy without entropy = -417.06610758 energy(sigma->0) = -417.06566478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9304
total energy-change (2. order) : 0.2099024E-02 (-0.1310935E-04)
number of electron 674.0000010 magnetization -0.0943134
augmentation part 200.1920389 magnetization -0.0898603
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.373592 electrons x Angstroem
Tr[quadrupol] -14413.268626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004083 eV
added-field ion interaction -14.282174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53501E-01 rms(broyden)= 0.53501E-01
rms(prec ) = 0.54061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7993
5.6342 2.7337 2.1221 2.1221 1.1795 1.6245 1.6245 1.2346 1.2346 0.9777
0.9931 0.8873 0.8873 0.0956 0.6968 0.6968 0.6923 0.0262 0.6420 0.5543
0.5543 0.5078 0.0853 0.4153 0.4079 0.1681 0.1800 0.1800 0.1930 0.3506
0.3275 0.3275 0.3189 0.2672 0.2672 0.2377 0.2417 0.2445 0.2622 0.2939
0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.36601328
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402943.07911821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70095521
PAW double counting = 61869.94591822 -60248.62947059
entropy T*S EENTRO = 0.00065003
eigenvalues EBANDS = -2454.60387557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06334436 eV
energy without entropy = -417.06399440 energy(sigma->0) = -417.06356104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6996
total energy-change (2. order) :-0.1912947E-02 (-0.2984135E-05)
number of electron 674.0000010 magnetization -0.0880412
augmentation part 200.1929673 magnetization -0.0846711
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.371283 electrons x Angstroem
Tr[quadrupol] -14413.180930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004033 eV
added-field ion interaction -15.301648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51751E-01 rms(broyden)= 0.51751E-01
rms(prec ) = 0.52497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8305
5.9192 2.2389 2.8054 2.1557 2.1557 1.6873 1.6873 1.2402 1.2402 0.9936
0.9936 0.8782 0.8782 0.1106 0.7533 0.7533 0.6943 0.0259 0.6107 0.6107
0.5459 0.5459 0.0794 0.4573 0.4033 0.3655 0.1675 0.1788 0.1788 0.1873
0.3519 0.3290 0.2406 0.2406 0.3148 0.3045 0.2746 0.2746 0.2745 0.2398
0.2480 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.34659030
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402942.41803071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70044147
PAW double counting = 61870.00724354 -60248.69020561
entropy T*S EENTRO = 0.00066211
eigenvalues EBANDS = -2454.24754167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06525731 eV
energy without entropy = -417.06591942 energy(sigma->0) = -417.06547801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7333
total energy-change (2. order) :-0.3980235E-02 (-0.8351730E-05)
number of electron 674.0000010 magnetization -0.0727668
augmentation part 200.1937719 magnetization -0.0697772
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.369085 electrons x Angstroem
Tr[quadrupol] -14413.140868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003985 eV
added-field ion interaction -15.211063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47670E-01 rms(broyden)= 0.47670E-01
rms(prec ) = 0.48399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8722
6.2786 4.0283 2.7961 2.1941 2.1941 1.6781 1.6781 1.2574 1.2574 1.0146
1.0146 0.8610 0.8610 0.0916 0.7395 0.7395 0.0267 0.7084 0.6253 0.6253
0.0771 0.5416 0.5416 0.4662 0.4662 0.3783 0.1658 0.1788 0.1831 0.1831
0.3573 0.3498 0.3288 0.2491 0.2491 0.3096 0.2186 0.2979 0.2758 0.2758
0.2560 0.2403 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.43722303
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402941.57193870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69705757
PAW double counting = 61870.04440806 -60248.72731023
entropy T*S EENTRO = 0.00065676
eigenvalues EBANDS = -2455.18491730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06923755 eV
energy without entropy = -417.06989430 energy(sigma->0) = -417.06945646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8417
total energy-change (2. order) :-0.5752780E-02 (-0.3213660E-04)
number of electron 674.0000010 magnetization -0.0546831
augmentation part 200.1949734 magnetization -0.0523629
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.365747 electrons x Angstroem
Tr[quadrupol] -14413.034115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003913 eV
added-field ion interaction -16.164761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39610E-01 rms(broyden)= 0.39610E-01
rms(prec ) = 0.40485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
6.4192 5.4707 2.7476 2.1955 2.1955 1.7694 1.6008 1.3488 1.1901 1.1901
1.0317 0.7995 0.7995 0.9082 0.0787 0.7975 0.7094 0.7094 0.7051 0.0298
0.0737 0.5599 0.5391 0.5042 0.5042 0.4136 0.3894 0.1659 0.1780 0.1780
0.1811 0.1951 0.3492 0.3269 0.3269 0.3270 0.2654 0.2654 0.2396 0.2447
0.2497 0.3004 0.2757 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.48359622
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402940.49818536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69341715
PAW double counting = 61870.15032666 -60248.83289880
entropy T*S EENTRO = 0.00066975
eigenvalues EBANDS = -2455.30749921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07499033 eV
energy without entropy = -417.07566008 energy(sigma->0) = -417.07521358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9199
total energy-change (2. order) :-0.5311036E-02 (-0.4941398E-04)
number of electron 674.0000010 magnetization -0.0460203
augmentation part 200.1962596 magnetization -0.0443331
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.361150 electrons x Angstroem
Tr[quadrupol] -14412.963807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003816 eV
added-field ion interaction -15.961558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29836E-01 rms(broyden)= 0.29836E-01
rms(prec ) = 0.30944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
6.5805 2.2777 2.6247 1.9237 1.9237 1.7915 1.5629 1.2620 0.9870 0.9870
1.0213 0.9549 0.8248 0.8248 0.1622 0.6754 0.6425 0.5559 0.5559 0.0496
0.0541 0.4899 0.4689 0.3893 0.3893 0.1855 0.1855 0.1792 0.1792 0.3644
0.3321 0.3321 0.3021 0.2943 0.2943 0.2712 0.2712 0.2358 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.68689712
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402938.95687586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69037257
PAW double counting = 61870.34986264 -60249.03153464
entropy T*S EENTRO = 0.00067897
eigenvalues EBANDS = -2457.05528542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08030136 eV
energy without entropy = -417.08098033 energy(sigma->0) = -417.08052768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10367
total energy-change (2. order) :-0.4991097E-02 (-0.7588656E-04)
number of electron 674.0000010 magnetization -0.0533446
augmentation part 200.1974952 magnetization -0.0491466
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.354711 electrons x Angstroem
Tr[quadrupol] -14412.850902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003681 eV
added-field ion interaction -15.676975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17599E-01 rms(broyden)= 0.17598E-01
rms(prec ) = 0.18320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8832
7.3371 2.6074 3.0465 1.8566 1.8566 1.5837 1.5273 1.5273 1.1904 1.1904
1.0924 0.9433 0.1381 0.7568 0.7568 0.7660 0.6900 0.6421 0.0534 0.0534
0.5423 0.5423 0.4701 0.1825 0.1825 0.1840 0.1775 0.3909 0.3909 0.3645
0.3645 0.3289 0.3289 0.2352 0.2457 0.2457 0.3030 0.2859 0.2859 0.2717
0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.97161520
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402936.47840983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68636409
PAW double counting = 61870.98892219 -60249.67085698
entropy T*S EENTRO = 0.00065480
eigenvalues EBANDS = -2459.81916518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08529246 eV
energy without entropy = -417.08594725 energy(sigma->0) = -417.08551072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8565
total energy-change (2. order) :-0.1236147E-02 (-0.1655272E-04)
number of electron 674.0000010 magnetization -0.0428012
augmentation part 200.1975063 magnetization -0.0356288
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.351395 electrons x Angstroem
Tr[quadrupol] -14412.736409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003612 eV
added-field ion interaction -16.578841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12822E-01 rms(broyden)= 0.12822E-01
rms(prec ) = 0.13650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9154
7.6346 3.5629 3.0797 1.7907 1.7907 1.7087 1.7087 1.5389 1.2307 1.2307
1.1441 0.9439 0.1146 0.7694 0.7694 0.7803 0.6930 0.6644 0.6145 0.0476
0.0657 0.5374 0.5374 0.4714 0.1856 0.1856 0.1781 0.1781 0.3890 0.3890
0.3672 0.2359 0.2399 0.2470 0.3252 0.3252 0.2715 0.2715 0.2860 0.2860
0.2983 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.06981709
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402935.15991880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68391821
PAW double counting = 61871.00170756 -60249.68327996
entropy T*S EENTRO = 0.00066140
eigenvalues EBANDS = -2460.23501736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08652861 eV
energy without entropy = -417.08719000 energy(sigma->0) = -417.08674907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8076
total energy-change (2. order) :-0.7921139E-03 (-0.1740198E-04)
number of electron 674.0000010 magnetization -0.0362256
augmentation part 200.1973282 magnetization -0.0291088
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.349779 electrons x Angstroem
Tr[quadrupol] -14412.657578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003579 eV
added-field ion interaction -17.546222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81550E-02 rms(broyden)= 0.81549E-02
rms(prec ) = 0.92196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
7.8455 3.7426 3.1263 1.9188 1.9188 1.8687 1.8687 1.4139 1.4139 1.1380
1.1380 0.9613 0.1181 0.8474 0.8474 0.8278 0.7779 0.6843 0.6423 0.0491
0.0630 0.5417 0.5417 0.4724 0.1758 0.1758 0.1854 0.1854 0.4063 0.3929
0.3677 0.3677 0.3528 0.2358 0.2411 0.2464 0.3251 0.3231 0.2696 0.2696
0.2975 0.2852 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.10246952
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402934.63262840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68297549
PAW double counting = 61870.94291122 -60249.62384786
entropy T*S EENTRO = 0.00066128
eigenvalues EBANDS = -2459.79544523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08732072 eV
energy without entropy = -417.08798200 energy(sigma->0) = -417.08754115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7356
total energy-change (2. order) :-0.3867808E-03 (-0.5412406E-05)
number of electron 674.0000010 magnetization -0.0320824
augmentation part 200.1970866 magnetization -0.0253718
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.348322 electrons x Angstroem
Tr[quadrupol] -14412.531059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003549 eV
added-field ion interaction -19.551653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64640E-02 rms(broyden)= 0.64639E-02
rms(prec ) = 0.75103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9450
7.8309 3.8203 3.1442 2.0770 2.0770 2.1698 1.6683 1.5692 1.5692 1.1192
1.1192 1.1171 0.9493 0.1162 0.7976 0.7976 0.7829 0.6817 0.6449 0.6270
0.0490 0.0490 0.5141 0.5141 0.4730 0.1768 0.1768 0.1848 0.1848 0.3940
0.3845 0.3686 0.3686 0.2312 0.2406 0.2453 0.2687 0.2687 0.2840 0.2840
0.2981 0.2831 0.3307 0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.09706863
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402934.18834163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68178629
PAW double counting = 61870.89609429 -60249.57719730
entropy T*S EENTRO = 0.00065211
eigenvalues EBANDS = -2458.23335315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08770750 eV
energy without entropy = -417.08835962 energy(sigma->0) = -417.08792487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6334
total energy-change (2. order) :-0.2190938E-03 (-0.5815657E-06)
number of electron 674.0000010 magnetization -0.0080034
augmentation part 200.1969739 magnetization -0.0021998
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.347576 electrons x Angstroem
Tr[quadrupol] -14412.421322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003534 eV
added-field ion interaction -21.583830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64695E-02 rms(broyden)= 0.64694E-02
rms(prec ) = 0.74566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
6.8347 3.0247 3.0247 1.7620 1.7620 1.6236 1.6236 1.2579 1.2579 1.2087
0.9485 0.9485 0.8435 0.8435 0.0494 0.7118 0.0837 0.6242 0.6242 0.6289
0.5570 0.1759 0.1759 0.1904 0.4300 0.4225 0.4009 0.3890 0.3890 0.2118
0.2462 0.2493 0.2667 0.2667 0.3352 0.3289 0.2847 0.3153 0.3026 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.06490632
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402934.07086805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68115955
PAW double counting = 61870.87728154 -60249.55880350
entropy T*S EENTRO = 0.00065100
eigenvalues EBANDS = -2456.31783671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08792659 eV
energy without entropy = -417.08857759 energy(sigma->0) = -417.08814359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8250
total energy-change (2. order) :-0.1392272E-03 (-0.1441455E-04)
number of electron 674.0000010 magnetization -0.0063958
augmentation part 200.1954658 magnetization -0.0036205
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.351304 electrons x Angstroem
Tr[quadrupol] -14412.418788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003610 eV
added-field ion interaction -22.863527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52006E-02 rms(broyden)= 0.52003E-02
rms(prec ) = 0.60347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
6.8202 2.9879 2.9879 1.8735 1.8735 1.6416 1.6416 1.2660 1.2660 1.2055
0.9761 0.9761 0.8235 0.8235 0.0498 0.7409 0.6377 0.6292 0.6292 0.5658
0.1190 0.1736 0.1808 0.1868 0.2003 0.4316 0.4195 0.3932 0.3932 0.4009
0.2421 0.2483 0.2676 0.2676 0.2709 0.2799 0.2989 0.3130 0.3150 0.3360
0.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.78513305
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402935.34182099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67910966
PAW double counting = 61870.41744136 -60249.09906315
entropy T*S EENTRO = 0.00062623
eigenvalues EBANDS = -2453.76507524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08806582 eV
energy without entropy = -417.08869205 energy(sigma->0) = -417.08827456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7025
total energy-change (2. order) : 0.3036636E-04 (-0.2536073E-05)
number of electron 674.0000010 magnetization -0.0050746
augmentation part 200.1964620 magnetization -0.0023380
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.348752 electrons x Angstroem
Tr[quadrupol] -14412.386706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003558 eV
added-field ion interaction -22.697432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59378E-02 rms(broyden)= 0.59377E-02
rms(prec ) = 0.68730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
6.8594 3.1963 3.1963 1.7907 1.7907 1.7065 1.7065 1.2691 1.2691 1.2158
1.0189 1.0189 0.8892 0.8892 0.7571 0.0465 0.6931 0.6419 0.6419 0.6018
0.5246 0.1112 0.4344 0.4147 0.4017 0.3767 0.3767 0.1762 0.1762 0.1878
0.1979 0.3325 0.3325 0.3140 0.3140 0.3017 0.2394 0.2799 0.2725 0.2725
0.2481 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.95128114
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402934.52629586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68015759
PAW double counting = 61870.60557475 -60249.28783113
entropy T*S EENTRO = 0.00065061
eigenvalues EBANDS = -2454.74715581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08803546 eV
energy without entropy = -417.08868607 energy(sigma->0) = -417.08825233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5867
total energy-change (2. order) :-0.4746072E-04 (-0.8268131E-06)
number of electron 674.0000010 magnetization -0.0038371
augmentation part 200.1959909 magnetization -0.0013906
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.350479 electrons x Angstroem
Tr[quadrupol] -14412.353538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003594 eV
added-field ion interaction -23.855492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53098E-02 rms(broyden)= 0.53097E-02
rms(prec ) = 0.61716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
6.9955 4.0366 3.1390 1.9301 1.9301 1.5686 1.5686 1.3149 1.3149 1.2281
1.1257 0.9895 0.8731 0.8731 0.7781 0.7212 0.6475 0.6475 0.5773 0.5773
0.0505 0.0874 0.4239 0.4239 0.4340 0.1749 0.1749 0.1842 0.1984 0.3904
0.3904 0.3597 0.2387 0.2477 0.2589 0.2687 0.2687 0.2806 0.3325 0.3325
0.3110 0.3110 0.3056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.79318526
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402934.99180486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67926114
PAW double counting = 61870.47575780 -60249.15847592
entropy T*S EENTRO = 0.00064563
eigenvalues EBANDS = -2453.12223523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08808292 eV
energy without entropy = -417.08872855 energy(sigma->0) = -417.08829813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5980
total energy-change (2. order) :-0.2010880E-04 (-0.9325927E-06)
number of electron 674.0000010 magnetization -0.0013555
augmentation part 200.1954959 magnetization 0.0007770
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.352202 electrons x Angstroem
Tr[quadrupol] -14412.372724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003629 eV
added-field ion interaction -23.972763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47971E-02 rms(broyden)= 0.47969E-02
rms(prec ) = 0.55871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
7.1913 4.4746 3.2512 2.3876 1.7463 1.4838 1.4838 1.3990 1.3990 1.2388
1.1543 0.9514 0.9514 0.9931 0.7316 0.7316 0.7582 0.6403 0.6373 0.6373
0.0523 0.1006 0.4991 0.4573 0.4340 0.1750 0.1750 0.1868 0.1948 0.4049
0.3772 0.3772 0.2276 0.3330 0.3330 0.3115 0.3115 0.2982 0.2946 0.2479
0.2590 0.2590 0.2652 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.67587884
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402935.45912793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67845198
PAW double counting = 61870.34759231 -60249.03046035
entropy T*S EENTRO = 0.00064389
eigenvalues EBANDS = -2452.53666503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08810302 eV
energy without entropy = -417.08874692 energy(sigma->0) = -417.08831766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6152
total energy-change (2. order) : 0.5938052E-04 (-0.8129295E-06)
number of electron 674.0000010 magnetization 0.0161146
augmentation part 200.1950565 magnetization 0.0178025
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.355113 electrons x Angstroem
Tr[quadrupol] -14413.194949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003689 eV
added-field ion interaction -8.278135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46310E-02 rms(broyden)= 0.46308E-02
rms(prec ) = 0.52835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9062
6.9497 3.1649 2.9654 1.7407 1.7407 1.5876 1.5876 1.2978 1.1595 1.0918
1.0918 0.9701 0.8608 0.8608 0.7146 0.7146 0.0519 0.6037 0.5672 0.5672
0.4508 0.4508 0.4197 0.1732 0.1769 0.1839 0.1964 0.3781 0.3781 0.2302
0.3317 0.3207 0.3207 0.2547 0.2573 0.3053 0.2954 0.2862 0.2789 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.37044694
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402935.91148568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67780649
PAW double counting = 61870.27092890 -60248.95367851
entropy T*S EENTRO = 0.00063812
eigenvalues EBANDS = -2467.77828316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08804364 eV
energy without entropy = -417.08868176 energy(sigma->0) = -417.08825635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11321
total energy-change (2. order) : 0.1051648E-02 (-0.4842298E-04)
number of electron 674.0000010 magnetization 0.0092844
augmentation part 200.1905395 magnetization 0.0072581
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.368688 electrons x Angstroem
Tr[quadrupol] -14413.319423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003977 eV
added-field ion interaction -10.794614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40715E-02 rms(broyden)= 0.40689E-02
rms(prec ) = 0.57557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
7.7244 3.3830 2.9631 1.7806 1.7806 1.5879 1.5879 1.2939 1.1860 1.0928
1.0928 0.9637 0.9185 0.8306 0.8306 0.0139 0.7197 0.6526 0.6294 0.5423
0.5423 0.4475 0.4475 0.1760 0.1760 0.1828 0.1941 0.4041 0.3752 0.3752
0.2219 0.3310 0.3147 0.3147 0.3033 0.2548 0.2573 0.2901 0.2738 0.2760
0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.85368016
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402940.87413438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67274829
PAW double counting = 61869.17620322 -60247.85902657
entropy T*S EENTRO = 0.00063992
eigenvalues EBANDS = -2460.29268589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08699200 eV
energy without entropy = -417.08763192 energy(sigma->0) = -417.08720530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6709
total energy-change (2. order) :-0.3689065E-03 (-0.6644807E-06)
number of electron 674.0000010 magnetization 0.0054655
augmentation part 200.1904599 magnetization 0.0045515
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.369286 electrons x Angstroem
Tr[quadrupol] -14413.203077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003990 eV
added-field ion interaction -13.015741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26276E-02 rms(broyden)= 0.26272E-02
rms(prec ) = 0.38018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9398
8.0592 3.6503 2.9633 1.8051 1.8051 1.5907 1.5907 1.3212 1.2813 1.1711
1.1068 1.1068 0.9763 0.8782 0.8256 0.0152 0.7187 0.6655 0.6201 0.5542
0.5208 0.4463 0.4463 0.1755 0.1755 0.1817 0.1943 0.4001 0.3817 0.3687
0.3687 0.2213 0.3222 0.3222 0.3231 0.2938 0.2938 0.2551 0.2565 0.2747
0.2747 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.63254050
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402940.81972321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67203949
PAW double counting = 61869.22069568 -60247.90251750
entropy T*S EENTRO = 0.00063473
eigenvalues EBANDS = -2458.12661385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08736090 eV
energy without entropy = -417.08799563 energy(sigma->0) = -417.08757248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5802
total energy-change (2. order) :-0.1934313E-03 (-0.3262124E-06)
number of electron 674.0000010 magnetization 0.0049475
augmentation part 200.1904108 magnetization 0.0046187
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.369932 electrons x Angstroem
Tr[quadrupol] -14413.144063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004004 eV
added-field ion interaction -14.142248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13062E-02 rms(broyden)= 0.13057E-02
rms(prec ) = 0.18210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
8.3100 3.7379 3.0036 1.8145 1.8145 1.6940 1.5259 1.5259 1.3675 1.1715
1.1332 1.1332 0.9425 0.9161 0.7335 0.7335 0.0224 0.6634 0.6146 0.6146
0.5381 0.5381 0.4453 0.4453 0.4035 0.1706 0.1786 0.1786 0.1936 0.3740
0.3740 0.2206 0.3266 0.3266 0.3213 0.3035 0.2900 0.2540 0.2540 0.2570
0.2772 0.2772 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.50601977
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402940.81954008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67170969
PAW double counting = 61869.25899044 -60247.93976713
entropy T*S EENTRO = 0.00062441
eigenvalues EBANDS = -2457.00117470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08755433 eV
energy without entropy = -417.08817875 energy(sigma->0) = -417.08776247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4947
total energy-change (2. order) : 0.2408789E-04 (-0.1526262E-06)
number of electron 674.0000010 magnetization 0.0024467
augmentation part 200.1903616 magnetization 0.0022309
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.370951 electrons x Angstroem
Tr[quadrupol] -14413.096179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004026 eV
added-field ion interaction -15.287966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51638E-03 rms(broyden)= 0.51524E-03
rms(prec ) = 0.67619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9573
8.3341 3.9411 3.0116 2.0696 1.8469 1.8469 1.5224 1.5224 1.3166 1.2005
1.2005 1.1708 0.9551 0.9143 0.7676 0.7676 0.0230 0.6580 0.6580 0.6711
0.6066 0.5343 0.4516 0.4516 0.4425 0.4032 0.1717 0.1772 0.1772 0.1934
0.3784 0.3672 0.2206 0.3322 0.3120 0.3120 0.2968 0.2882 0.2882 0.2745
0.2745 0.2551 0.2551 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.36027945
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402941.05937904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67215057
PAW double counting = 61869.21638995 -60247.89622423
entropy T*S EENTRO = 0.00062157
eigenvalues EBANDS = -2455.61695177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08753025 eV
energy without entropy = -417.08815182 energy(sigma->0) = -417.08773744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5023
total energy-change (2. order) :-0.8567798E-04 (-0.1629171E-06)
number of electron 674.0000010 magnetization 0.0024625
augmentation part 200.1903768 magnetization 0.0025963
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.371987 electrons x Angstroem
Tr[quadrupol] -14412.990187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004048 eV
added-field ion interaction -17.550390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43672E-03 rms(broyden)= 0.43541E-03
rms(prec ) = 0.58864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8959
5.0283 3.8122 2.7090 2.0256 2.0256 1.6769 1.6769 1.2943 1.2943 1.1783
1.1214 0.8990 0.8990 0.8256 0.7378 0.7378 0.0322 0.6403 0.6403 0.5758
0.4694 0.4459 0.4209 0.4112 0.1696 0.1795 0.1795 0.1979 0.2191 0.3525
0.3525 0.3368 0.3111 0.3111 0.2951 0.2951 0.2562 0.2704 0.2636 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.09783299
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402941.26147945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67241653
PAW double counting = 61869.16396435 -60247.84328161
entropy T*S EENTRO = 0.00061809
eigenvalues EBANDS = -2453.15327008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08761592 eV
energy without entropy = -417.08823402 energy(sigma->0) = -417.08782195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3646
total energy-change (2. order) :-0.4264437E-04 (-0.7249552E-07)
number of electron 674.0000010 magnetization 0.0021139
augmentation part 200.1903717 magnetization 0.0021687
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.372690 electrons x Angstroem
Tr[quadrupol] -14412.883571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004063 eV
added-field ion interaction -19.807477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53870E-03 rms(broyden)= 0.53771E-03
rms(prec ) = 0.75039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8947
5.0484 3.8597 2.7049 2.2284 2.0411 1.6756 1.6756 1.2987 1.2987 1.1930
1.1271 0.8928 0.8928 0.8270 0.0322 0.7336 0.7336 0.6622 0.6622 0.5996
0.5345 0.4507 0.4372 0.4372 0.4149 0.1690 0.1796 0.1796 0.1976 0.2178
0.3559 0.3448 0.3134 0.3134 0.2541 0.2624 0.2649 0.2710 0.3073 0.2942
0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.84073037
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402941.43676462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67271064
PAW double counting = 61869.14470096 -60247.82390118
entropy T*S EENTRO = 0.00061727
eigenvalues EBANDS = -2450.72133527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08765857 eV
energy without entropy = -417.08827584 energy(sigma->0) = -417.08786433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.5886209E-04 (-0.3467539E-07)
number of electron 674.0000010 magnetization 0.0019462
augmentation part 200.1903906 magnetization 0.0019653
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.372977 electrons x Angstroem
Tr[quadrupol] -14412.828128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004070 eV
added-field ion interaction -20.935579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53579E-03 rms(broyden)= 0.53480E-03
rms(prec ) = 0.76891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
5.0484 3.8982 2.8983 2.5409 2.0071 1.6949 1.5580 1.5580 1.1812 1.1812
1.1683 1.1683 0.8999 0.8999 0.8029 0.7463 0.7463 0.6987 0.0322 0.6246
0.5697 0.4613 0.4458 0.4225 0.3917 0.3917 0.1687 0.1793 0.1793 0.1972
0.2167 0.3508 0.3247 0.3247 0.2548 0.2595 0.2641 0.2707 0.2919 0.3110
0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.71262231
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402941.48857262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67273566
PAW double counting = 61869.13803672 -60247.81726424
entropy T*S EENTRO = 0.00061828
eigenvalues EBANDS = -2449.54147680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08771743 eV
energy without entropy = -417.08833571 energy(sigma->0) = -417.08792352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3764
total energy-change (2. order) :-0.9761143E-04 (-0.1025980E-06)
number of electron 674.0000010 magnetization 0.0009616
augmentation part 200.1904010 magnetization 0.0008763
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.373439 electrons x Angstroem
Tr[quadrupol] -14412.718435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004080 eV
added-field ion interaction -23.189876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21362E-03 rms(broyden)= 0.21111E-03
rms(prec ) = 0.27897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9404
5.2136 4.3126 3.2779 2.6947 2.0540 1.8784 1.6105 1.6105 1.2790 1.2790
1.1877 1.1439 0.9026 0.9026 0.8147 0.7828 0.7828 0.6900 0.0299 0.6294
0.5874 0.4834 0.4834 0.4590 0.4244 0.4244 0.1685 0.1792 0.1792 0.1958
0.2141 0.3449 0.3449 0.3112 0.3112 0.2543 0.2598 0.2636 0.2713 0.2925
0.3037 0.3037 0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.45831517
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402941.62900888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67284836
PAW double counting = 61869.12579512 -60247.80521439
entropy T*S EENTRO = 0.00061977
eigenvalues EBANDS = -2447.14675345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08781504 eV
energy without entropy = -417.08843481 energy(sigma->0) = -417.08802163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3548
total energy-change (2. order) :-0.6082580E-04 (-0.7011186E-07)
number of electron 674.0000010 magnetization 0.0009122
augmentation part 200.1904185 magnetization 0.0009326
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.373768 electrons x Angstroem
Tr[quadrupol] -14412.606764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004087 eV
added-field ion interaction -25.440703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15624E-03 rms(broyden)= 0.15282E-03
rms(prec ) = 0.20188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9536
5.5867 4.4514 3.5311 2.7186 2.0833 1.9169 1.6251 1.6251 1.3927 1.2638
1.1790 1.1497 0.9601 0.9074 0.8113 0.7772 0.7772 0.0295 0.7021 0.6330
0.6006 0.6006 0.4714 0.4589 0.4223 0.4062 0.4062 0.1669 0.1793 0.1793
0.1916 0.2170 0.3545 0.3120 0.3120 0.3228 0.2528 0.2590 0.2631 0.2729
0.3023 0.2990 0.2943 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.20748108
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402941.69790587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67282970
PAW double counting = 61869.13795814 -60247.81746940
entropy T*S EENTRO = 0.00062023
eigenvalues EBANDS = -2444.82697301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08787587 eV
energy without entropy = -417.08849610 energy(sigma->0) = -417.08808261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.1245537E-04 (-0.4021563E-07)
number of electron 674.0000010 magnetization 0.0004793
augmentation part 200.1904337 magnetization 0.0004554
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.372869 electrons x Angstroem
Tr[quadrupol] -14413.341582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004067 eV
added-field ion interaction -10.917038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72521E-03 rms(broyden)= 0.72444E-03
rms(prec ) = 0.10631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
5.1779 3.8365 3.2580 2.1623 1.8879 1.8879 1.5550 1.4054 1.1630 1.1154
1.1154 0.9295 0.8736 0.8404 0.8404 0.0104 0.7311 0.6716 0.5712 0.5712
0.5563 0.4500 0.4304 0.1695 0.1808 0.1813 0.4023 0.2020 0.2219 0.2401
0.3542 0.3420 0.3266 0.3266 0.2547 0.2724 0.3042 0.2860 0.2860 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.73116543
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402941.72633006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67281022
PAW double counting = 61869.14761257 -60247.82711320
entropy T*S EENTRO = 0.00062419
eigenvalues EBANDS = -2459.32224074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08788832 eV
energy without entropy = -417.08851251 energy(sigma->0) = -417.08809639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2455
total energy-change (2. order) :-0.8749346E-05 (-0.5418554E-08)
number of electron 674.0000010 magnetization 0.0004793
augmentation part 200.1904337 magnetization 0.0004554
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.373420 electrons x Angstroem
Tr[quadrupol] -14412.944996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004079 eV
added-field ion interaction -18.732125 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.91606614
Ewald energy TEWEN = 352963.28494995
-Hartree energ DENC = -402941.70408225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67273801
PAW double counting = 61869.14779381 -60247.82725591
entropy T*S EENTRO = 0.00062024
eigenvalues EBANDS = -2451.52936037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08789707 eV
energy without entropy = -417.08851731 energy(sigma->0) = -417.08810382
--------------------------------------------------------------------------------------------------------
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 -73.7033 2 -73.6923 3 -73.7061 4 -73.6945 5 -73.7051
6 -73.6964 7 -73.7036 8 -73.6974 9 -73.7005 10 -73.6966
11 -73.7006 12 -73.6963 13 -73.6966 14 -73.6858 15 -73.7024
16 -73.6981 17 -74.2174 18 -74.2238 19 -74.2189 20 -74.2125
21 -74.2070 22 -74.2166 23 -74.2143 24 -74.2266 25 -74.2215
26 -74.2174 27 -74.2097 28 -74.2141 29 -74.2208 30 -74.2223
31 -74.2088 32 -74.2342 33 -74.2644 34 -74.2065 35 -74.2440
36 -74.2218 37 -74.2004 38 -74.2092 39 -74.2101 40 -74.2111
41 -74.2197 42 -74.2169 43 -74.2188 44 -74.2126 45 -74.2040
46 -74.2173 47 -74.2330 48 -74.2054 49 -73.8924 50 -73.6614
51 -73.7372 52 -73.6735 53 -73.7231 54 -73.7025 55 -73.7156
56 -73.7185 57 -73.6901 58 -73.7064 59 -73.7097 60 -73.6959
61 -73.7369 62 -73.6968 63 -73.7137 64 -73.7177 65 -40.7388
66 -40.5534 67 -39.8783 68 -39.9643 69 -77.4858 70 -76.2499
71 -77.2265 72 -77.1441 73 -95.2880
E-fermi : -0.0485 XC(G=0): -5.1523 alpha+bet : -5.4116
Fermi energy: -0.0485235554
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9869 1.00000
2 -21.9156 1.00000
3 -21.6570 1.00000
4 -20.8169 1.00000
5 -10.9343 1.00000
6 -9.6610 1.00000
7 -9.6229 1.00000
8 -8.7382 1.00000
9 -8.2939 1.00000
10 -7.8314 1.00000
11 -7.8190 1.00000
12 -7.8137 1.00000
13 -7.8102 1.00000
14 -7.8076 1.00000
15 -7.8042 1.00000
16 -7.6134 1.00000
17 -7.2351 1.00000
18 -7.1859 1.00000
19 -7.1556 1.00000
20 -7.1273 1.00000
21 -6.8953 1.00000
22 -6.8851 1.00000
23 -6.8807 1.00000
24 -6.7814 1.00000
25 -6.7417 1.00000
26 -6.7400 1.00000
27 -6.7374 1.00000
28 -6.7313 1.00000
29 -6.7232 1.00000
30 -6.7199 1.00000
31 -6.7162 1.00000
32 -6.7141 1.00000
33 -6.6039 1.00000
34 -6.2779 1.00000
35 -6.2760 1.00000
36 -6.2728 1.00000
37 -5.9923 1.00000
38 -5.9822 1.00000
39 -5.9794 1.00000
40 -5.9763 1.00000
41 -5.9747 1.00000
42 -5.9721 1.00000
43 -5.9701 1.00000
44 -5.9682 1.00000
45 -5.9650 1.00000
46 -5.9637 1.00000
47 -5.9626 1.00000
48 -5.9592 1.00000
49 -5.9589 1.00000
50 -5.9571 1.00000
51 -5.9550 1.00000
52 -5.8792 1.00000
53 -5.8713 1.00000
54 -5.8669 1.00000
55 -5.8165 1.00000
56 -5.8109 1.00000
57 -5.8065 1.00000
58 -5.8055 1.00000
59 -5.8041 1.00000
60 -5.8012 1.00000
61 -5.6397 1.00000
62 -5.6239 1.00000
63 -5.6157 1.00000
64 -5.6144 1.00000
65 -5.6108 1.00000
66 -5.6068 1.00000
67 -5.4945 1.00000
68 -5.4898 1.00000
69 -5.4886 1.00000
70 -5.4855 1.00000
71 -5.4827 1.00000
72 -5.4794 1.00000
73 -5.1748 1.00000
74 -5.1604 1.00000
75 -5.1403 1.00000
76 -5.1378 1.00000
77 -5.1369 1.00000
78 -5.1342 1.00000
79 -5.0910 1.00000
80 -5.0832 1.00000
81 -5.0447 1.00000
82 -5.0420 1.00000
83 -5.0016 1.00000
84 -4.9782 1.00000
85 -4.9762 1.00000
86 -4.9710 1.00000
87 -4.9676 1.00000
88 -4.9435 1.00000
89 -4.9383 1.00000
90 -4.9341 1.00000
91 -4.9330 1.00000
92 -4.9305 1.00000
93 -4.9278 1.00000
94 -4.8958 1.00000
95 -4.7756 1.00000
96 -4.5713 1.00000
97 -4.5353 1.00000
98 -4.5282 1.00000
99 -4.5200 1.00000
100 -4.5156 1.00000
101 -4.5097 1.00000
102 -4.4994 1.00000
103 -4.4766 1.00000
104 -4.4751 1.00000
105 -4.4707 1.00000
106 -4.4684 1.00000
107 -4.4652 1.00000
108 -4.4633 1.00000
109 -4.4614 1.00000
110 -4.4568 1.00000
111 -4.4554 1.00000
112 -4.4538 1.00000
113 -4.4467 1.00000
114 -4.3996 1.00000
115 -4.3339 1.00000
116 -4.3312 1.00000
117 -4.3299 1.00000
118 -4.3254 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72205
E6 (eV) : -19.9456
E8 (eV) : -17.7764
% 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 388656.00279387841.32997************ -403.04507 -22.72413 97.08121
Hartree398907.97055398260.59795************ -245.07059 -14.94227 114.93199
E(xc) -2990.65647 -2991.20456 -3010.49404 -0.56517 0.00502 -0.08677
Local ************************805564.24777 624.95011 43.20698 -207.89752
n-local 307.41546 307.40206 243.62787 -0.87091 -0.56890 -1.09757
augment 3335.74613 3336.21173 3451.83677 0.88717 -0.66371 -0.60136
Kinetic 9846.27367 9852.83997 10188.03500 23.66073 -5.81603 -3.43133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69129 -39.62801 -26.68304 0.02262 0.01001 -0.02559
-------------------------------------------------------------------------------------
Total -65.37056 -66.05463 3.16778 -0.03110 -1.49302 -1.12694
in kB -33.86567 -34.22006 1.64109 -0.01611 -0.77347 -0.58382
external pressure = -22.15 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01222 6.37070 0.02050 0.002174 0.000933 -0.012568
9.62744 8.77014 0.01394 0.002176 -0.000039 -0.010284
8.24348 6.37141 0.02272 0.000777 -0.001277 -0.023890
6.85580 8.77100 0.01890 -0.000589 0.004007 -0.015513
12.39996 3.96817 0.02279 -0.002745 0.002020 -0.012136
11.01519 1.56818 0.02589 0.001312 -0.001636 -0.010720
9.62873 3.96962 0.02096 0.001997 -0.003446 -0.014201
2.70017 1.57122 0.02225 0.003857 -0.002744 0.002969
15.17089 8.77089 0.02268 -0.005280 -0.000915 -0.020615
13.78279 6.37023 0.01951 -0.001636 0.000390 -0.019489
12.39860 8.76944 0.01922 -0.000504 -0.001912 -0.012617
5.47037 6.37110 0.02054 -0.006896 -0.000773 -0.032863
8.24239 1.56692 0.02337 -0.002560 -0.006222 -0.011138
6.85691 3.96837 0.02010 -0.000642 -0.004004 -0.022797
5.46863 1.56785 0.02484 0.003845 0.000589 0.001030
4.08331 3.96781 0.02306 0.001192 -0.001817 -0.007233
12.39824 7.16644 2.31451 0.005387 0.000813 -0.003156
11.01393 4.76668 2.31511 0.016592 -0.003134 -0.016851
9.62948 7.16819 2.31733 0.006301 0.003495 -0.021748
13.78740 4.76535 2.31723 0.001161 0.002647 -0.013674
11.01408 9.56728 2.31545 0.004726 -0.002518 -0.000314
4.09193 2.37095 2.33043 0.010959 0.004634 0.009007
8.24566 9.57012 2.31016 0.006359 0.014463 -0.011121
12.40920 2.36928 2.32361 0.013036 0.001865 -0.004649
8.24365 4.76501 2.31365 -0.000065 -0.001315 -0.034495
6.85791 7.16713 2.31124 -0.007352 0.003811 -0.040124
5.47201 4.76522 2.31143 0.002898 -0.000468 -0.019042
15.16999 7.16502 2.31051 -0.001368 0.000999 -0.020498
9.62917 2.36679 2.31679 0.003519 -0.007518 -0.015082
13.78383 9.56910 2.31860 0.000165 -0.005106 -0.002875
6.85503 2.36786 2.31857 0.000440 0.002643 -0.000061
16.55861 9.56872 2.31792 0.001775 0.005115 -0.010333
5.47728 3.16683 4.58688 0.004462 0.009810 0.026984
4.08372 5.56416 4.55942 -0.002950 0.003736 -0.003437
2.70765 3.16419 4.59227 0.014932 0.008015 0.011975
12.39427 5.55945 4.56856 0.019167 0.000789 0.009787
6.85650 0.76402 4.57978 -0.004124 -0.002482 0.008382
11.01486 7.96389 4.57314 0.000435 0.004875 0.014290
4.08470 0.76043 4.57559 0.010796 0.022903 0.021683
13.78702 7.97052 4.56603 0.003874 0.003546 0.006983
9.63077 5.55838 4.57342 0.022482 0.016486 -0.043440
8.25024 3.15444 4.56669 0.005818 0.008368 -0.031679
6.86577 5.56785 4.55347 0.001084 0.017938 -0.045015
11.02069 3.15616 4.56975 0.028224 -0.016411 -0.013799
8.24133 7.97294 4.56332 0.002279 0.039254 -0.034608
1.31618 0.76577 4.57584 0.008471 0.017393 0.015394
5.47056 7.97611 4.56072 0.004544 0.014575 -0.022484
9.63078 0.76526 4.57810 0.004023 0.000698 0.005012
6.85492 3.95479 6.81811 -0.001627 0.029031 -0.015288
5.46434 1.54058 6.88087 0.005125 0.026078 0.005456
4.06144 3.97264 6.87860 0.006373 0.034541 0.032471
8.24715 1.54816 6.88563 -0.004657 0.021889 -0.043302
5.47957 6.39319 6.80940 -0.000808 0.023380 -0.045942
15.16943 8.76519 6.87983 0.003713 0.010997 -0.013180
13.76671 6.37536 6.84302 0.024418 0.007331 -0.000558
12.39701 8.76032 6.87710 0.013389 0.010744 0.003995
2.69683 1.55118 6.88160 0.002343 0.023167 0.014563
12.39222 3.95845 6.87976 0.018614 0.011004 -0.010413
11.01612 1.55504 6.87993 0.007410 0.009813 0.002870
9.65512 3.95365 6.85936 0.022481 0.024389 -0.096404
9.63082 8.76139 6.87751 0.010173 0.033136 -0.004978
8.27161 6.39121 6.84751 0.002925 0.023622 -0.086897
6.86224 8.76770 6.87679 0.000919 0.021487 -0.019424
11.01447 6.35902 6.87983 0.021169 0.026621 -0.013747
8.09978 3.74174 9.24269 -0.359119 0.466823 -0.363284
7.99011 5.28599 9.00728 -0.263016 -0.166338 -0.136937
5.53397 4.69327 9.40975 0.376750 -0.070687 0.001295
4.61871 5.93206 9.36231 -0.127481 -0.026573 -0.069084
7.42741 4.46847 9.12123 0.363913 -0.633204 -0.036109
4.60450 4.95593 9.29556 -0.470499 -0.081012 0.242120
8.79638 3.97290 11.26716 0.647809 0.470805 0.195139
6.58361 5.19625 11.65967 0.537364 0.286972 0.162544
7.41519 4.01130 11.68044 -1.022209 -0.737090 0.796148
-----------------------------------------------------------------------------------
total drift: 0.000385 0.000191 -0.000365
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8099450754 eV
energy without entropy= -454.8105653119 energy(sigma->0) = -454.81015182
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.791
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 0.375 0.213 7.203 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
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 0.365 0.274 7.198 7.837
29 0.366 0.274 7.197 7.837
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.274 7.195 7.835
33 0.367 0.277 7.189 7.833
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.192 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 0.365 0.273 7.199 7.837
41 0.366 0.273 7.198 7.838
42 0.367 0.275 7.198 7.840
43 0.367 0.276 7.200 7.843
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.201 7.840
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.197 7.838
48 0.365 0.273 7.199 7.838
49 0.361 0.228 7.203 7.793
50 0.374 0.212 7.209 7.795
51 0.358 0.212 7.206 7.776
52 0.375 0.214 7.208 7.797
53 0.375 0.218 7.220 7.812
54 0.375 0.215 7.203 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 7.215 7.809
61 0.377 0.218 7.199 7.794
62 0.381 0.220 7.219 7.820
63 0.376 0.216 7.202 7.794
64 0.376 0.217 7.201 7.795
65 1.138 0.613 0.343 2.094
66 1.135 0.619 0.339 2.093
67 1.181 0.674 0.360 2.215
68 1.174 0.628 0.350 2.152
69 0.148 0.639 0.000 0.787
70 0.148 0.639 0.000 0.787
71 0.155 0.625 0.000 0.780
72 0.156 0.622 0.000 0.778
73 0.522 0.695 0.116 1.333
--------------------------------------------------
tot 29.45 21.40 462.37 513.22
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): 8707.726
User time (sec): 6877.468
System time (sec): 1830.258
Elapsed time (sec): 8713.851
Maximum memory used (kb): 217080.
Average memory used (kb): N/A
Minor page faults: 561426
Major page faults: 10
Voluntary context switches: 4550