./iterations/neb0_image02_iter51_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 2024.09.22 04:55:45
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 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 15 2.77 3 2.77 11 2.77 1 2.77 8 2.77 4 2.77 23 2.80 19 2.81
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 16 2.77 10 2.77 6 2.77 8 2.77 1 2.77 20 2.80 18 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79
24 2.80
7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 6 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.162 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.82
9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 4 2.77 10 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 3 2.77 16 2.78 14 2.78 26 2.79 28 2.79
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.78 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 3 2.78 12 2.78 27 2.79 25 2.80
31 2.81
15 0.411 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 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.78 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 19 2.77 38 2.77 36 2.77 21 2.77 18 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- 41 2.75 36 2.76 25 2.77 17 2.77 44 2.77 20 2.77 29 2.77 19 2.77
24 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.77
25 2.78 1 2.79 3 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 28 2.77 18 2.77 22 2.77 17 2.77 27 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 23 2.77 30 2.77 19 2.77 38 2.77 17 2.77 22 2.77 39 2.77 37 2.77
31 2.77 15 2.80 11 2.80 2 2.81
22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 35 2.76 33 2.76 21 2.77 20 2.77 24 2.77
23 2.78 15 2.80 16 2.81 8 2.82
23 0.245 0.997 0.080- 45 2.74 24 2.77 21 2.77 19 2.77 39 2.77 22 2.78 32 2.78 26 2.78
46 2.78 8 2.79 2 2.80 4 2.80
24 0.996 0.246 0.080- 44 2.75 20 2.76 23 2.77 46 2.77 35 2.77 22 2.77 18 2.78 32 2.78
29 2.78 8 2.80 6 2.80 5 2.80
25 0.495 0.496 0.079- 43 2.74 41 2.77 29 2.77 18 2.77 31 2.77 42 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.80 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.76 47 2.77 32 2.77 27 2.77 19 2.77 28 2.77 23 2.78
25 2.78 3 2.79 4 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 25 2.77 26 2.77 20 2.77 28 2.78
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 30 2.77 26 2.77 27 2.78
32 2.78 9 2.79 10 2.79 12 2.79
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 25 2.77 30 2.77 18 2.77 31 2.77 48 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 37 2.77 29 2.77 48 2.77 17 2.77 28 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 30 2.77 29 2.77 21 2.77 33 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.997 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 46 2.77 24 2.78 30 2.78 23 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.329 0.330 0.158- 49 2.72 22 2.76 37 2.77 31 2.77 42 2.77 34 2.77 43 2.77 35 2.77
39 2.78 27 2.79 51 2.81 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 36 2.77 33 2.77 40 2.78
43 2.78 47 2.79 55 2.81 51 2.82
35 0.079 0.329 0.158- 22 2.76 44 2.77 46 2.77 34 2.77 39 2.77 24 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 44 2.77 34 2.77 38 2.77 35 2.77
55 2.78 40 2.79 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 42 2.77 30 2.77 21 2.77 31 2.77
48 2.78 52 2.80 56 2.80 50 2.81
38 0.578 0.829 0.158- 17 2.77 19 2.77 21 2.77 37 2.77 41 2.77 39 2.77 40 2.77 45 2.77
36 2.77 56 2.81 61 2.81 64 2.81
39 0.328 0.079 0.158- 45 2.75 22 2.76 46 2.77 37 2.77 35 2.77 38 2.77 21 2.77 23 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 2.77 37 2.77 48 2.77 28 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.79 54 2.81 56 2.82
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.77 25 2.77 38 2.77 43 2.77 42 2.78
44 2.78 60 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.76 48 2.76 49 2.77 25 2.77 37 2.77 44 2.77 33 2.77
41 2.78 43 2.79 60 2.79 52 2.82
43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.77 53 2.78 45 2.78 49 2.78
34 2.78 47 2.78 42 2.79 62 2.80
44 0.830 0.328 0.157- 24 2.75 46 2.75 48 2.76 29 2.76 60 2.77 35 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.75 19 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.079 0.080 0.158- 44 2.75 45 2.75 47 2.76 39 2.77 35 2.77 24 2.77 48 2.77 32 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.077 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.76 28 2.77 26 2.77 40 2.77 45 2.77
43 2.78 34 2.79 54 2.82 63 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77
37 2.78 52 2.80 54 2.81 59 2.81
49 0.411 0.413 0.234- 33 2.72 42 2.77 66 2.78 43 2.78 52 2.79 50 2.79 53 2.79 51 2.80
60 2.82 62 2.84
50 0.412 0.160 0.237- 61 2.74 56 2.76 57 2.76 52 2.78 49 2.79 39 2.80 37 2.81 51 2.81
33 2.82
51 0.158 0.414 0.237- 58 2.74 55 2.77 57 2.77 35 2.78 49 2.80 50 2.81 53 2.81 33 2.81
34 2.82
52 0.663 0.161 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.79 60 2.79 48 2.80 37 2.80
42 2.82
53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 55 2.79 49 2.79
62 2.80 51 2.81
54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.81 40 2.81
47 2.82
55 0.909 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79
34 2.81
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 64 2.76 52 2.76 54 2.77 37 2.80 38 2.81
40 2.82
57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.76 59 2.77 51 2.77 58 2.77 46 2.80 35 2.81
39 2.81
58 0.912 0.412 0.237- 60 2.73 51 2.74 64 2.77 59 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.75 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.81 48 2.81
44 2.82
60 0.666 0.412 0.235- 58 2.73 59 2.75 44 2.77 64 2.77 41 2.78 42 2.79 52 2.79 49 2.82
62 2.82
61 0.412 0.914 0.237- 62 2.72 50 2.74 56 2.76 57 2.76 63 2.77 64 2.78 39 2.80 38 2.81
45 2.83
62 0.413 0.668 0.234- 66 2.39 61 2.72 64 2.74 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80
60 2.82 49 2.84
63 0.161 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.82
47 2.82
64 0.662 0.663 0.237- 62 2.74 55 2.75 56 2.76 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.541 0.397 0.319- 69 0.98 66 1.56
66 0.447 0.554 0.307- 69 1.00 65 1.56 62 2.39 49 2.78
67 0.254 0.494 0.324- 70 0.99 68 1.54
68 0.107 0.623 0.322- 70 0.98 67 1.54 53 2.73
69 0.444 0.466 0.312- 65 0.98 66 1.00
70 0.155 0.522 0.323- 68 0.98 67 0.99
71 0.590 0.404 0.387-
72 0.328 0.534 0.404-
73 0.465 0.410 0.404-
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)
0.661147120 0.663282260 0.000691510
0.411290120 0.913267620 0.000412820
0.411430040 0.663403350 0.000719330
0.161186850 0.913359660 0.000661850
0.911337670 0.413126600 0.000779680
0.911623920 0.163032450 0.001008950
0.661467260 0.413191200 0.000756280
0.161547260 0.163407610 0.000847260
0.911172160 0.913262610 0.000761010
0.910955230 0.663254680 0.000574150
0.661272120 0.913084980 0.000638970
0.161154650 0.663384040 0.000536900
0.661512390 0.162837340 0.000862350
0.411546820 0.412973090 0.000580540
0.411231540 0.163043680 0.000945940
0.161362440 0.412919210 0.000831910
0.744738690 0.746156340 0.079705730
0.744968770 0.496156500 0.079732490
0.495065040 0.746380860 0.079689560
0.994973130 0.496076250 0.079680730
0.495048070 0.996098950 0.079785580
0.245667710 0.246688090 0.080440430
0.245164650 0.996599800 0.079555050
0.995753990 0.246351730 0.079986310
0.495412070 0.495789440 0.079479210
0.244876530 0.746315270 0.079289360
0.245282540 0.495933220 0.079388390
0.994697320 0.746088640 0.079413740
0.745090810 0.246053650 0.079750170
0.744571060 0.996336470 0.079905940
0.494905150 0.246256120 0.079907040
0.994796320 0.996527540 0.079845750
0.329001760 0.329777080 0.158047020
0.078107960 0.579251710 0.156624650
0.078991710 0.329240970 0.157965840
0.828216800 0.578783900 0.157312080
0.578080490 0.079254210 0.157812810
0.578426880 0.829283030 0.157546140
0.328427490 0.079343880 0.157709370
0.828088800 0.830077070 0.157238340
0.579456960 0.578764460 0.157091450
0.579954820 0.328212560 0.157075340
0.328763270 0.580115170 0.156180440
0.830183840 0.327957960 0.157246450
0.327175740 0.831541140 0.156682180
0.078673830 0.079814120 0.157754410
0.077454100 0.831117930 0.156816660
0.828714070 0.079427900 0.157702300
0.410915850 0.412603920 0.234320850
0.411917480 0.160497380 0.237256530
0.158270840 0.413807730 0.236696410
0.662683950 0.161181160 0.236791080
0.160334200 0.666185860 0.233886380
0.911426930 0.912888360 0.237048220
0.909320210 0.664116830 0.235607140
0.661585920 0.912343230 0.237048040
0.161792970 0.162032810 0.237290440
0.911517610 0.412345190 0.237063680
0.912473630 0.161866920 0.237176990
0.665529350 0.411765040 0.235332380
0.411820920 0.913615470 0.237022740
0.412536110 0.667607750 0.234285710
0.161467690 0.913837040 0.236922760
0.662399790 0.662714610 0.237065000
0.541069940 0.396844920 0.318609380
0.447479370 0.554154240 0.306862230
0.253978120 0.494142390 0.324057670
0.106658390 0.623493720 0.322247640
0.443606840 0.466425740 0.311771930
0.154557020 0.521551500 0.322699460
0.589962710 0.403826140 0.386605420
0.328057570 0.533963510 0.403826780
0.464832770 0.409905650 0.404316130
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)
0.66114712 0.66328226 0.00069151
0.41129012 0.91326762 0.00041282
0.41143004 0.66340335 0.00071933
0.16118685 0.91335966 0.00066185
0.91133767 0.41312660 0.00077968
0.91162392 0.16303245 0.00100895
0.66146726 0.41319120 0.00075628
0.16154726 0.16340761 0.00084726
0.91117216 0.91326261 0.00076101
0.91095523 0.66325468 0.00057415
0.66127212 0.91308498 0.00063897
0.16115465 0.66338404 0.00053690
0.66151239 0.16283734 0.00086235
0.41154682 0.41297309 0.00058054
0.41123154 0.16304368 0.00094594
0.16136244 0.41291921 0.00083191
0.74473869 0.74615634 0.07970573
0.74496877 0.49615650 0.07973249
0.49506504 0.74638086 0.07968956
0.99497313 0.49607625 0.07968073
0.49504807 0.99609895 0.07978558
0.24566771 0.24668809 0.08044043
0.24516465 0.99659980 0.07955505
0.99575399 0.24635173 0.07998631
0.49541207 0.49578944 0.07947921
0.24487653 0.74631527 0.07928936
0.24528254 0.49593322 0.07938839
0.99469732 0.74608864 0.07941374
0.74509081 0.24605365 0.07975017
0.74457106 0.99633647 0.07990594
0.49490515 0.24625612 0.07990704
0.99479632 0.99652754 0.07984575
0.32900176 0.32977708 0.15804702
0.07810796 0.57925171 0.15662465
0.07899171 0.32924097 0.15796584
0.82821680 0.57878390 0.15731208
0.57808049 0.07925421 0.15781281
0.57842688 0.82928303 0.15754614
0.32842749 0.07934388 0.15770937
0.82808880 0.83007707 0.15723834
0.57945696 0.57876446 0.15709145
0.57995482 0.32821256 0.15707534
0.32876327 0.58011517 0.15618044
0.83018384 0.32795796 0.15724645
0.32717574 0.83154114 0.15668218
0.07867383 0.07981412 0.15775441
0.07745410 0.83111793 0.15681666
0.82871407 0.07942790 0.15770230
0.41091585 0.41260392 0.23432085
0.41191748 0.16049738 0.23725653
0.15827084 0.41380773 0.23669641
0.66268395 0.16118116 0.23679108
0.16033420 0.66618586 0.23388638
0.91142693 0.91288836 0.23704822
0.90932021 0.66411683 0.23560714
0.66158592 0.91234323 0.23704804
0.16179297 0.16203281 0.23729044
0.91151761 0.41234519 0.23706368
0.91247363 0.16186692 0.23717699
0.66552935 0.41176504 0.23533238
0.41182092 0.91361547 0.23702274
0.41253611 0.66760775 0.23428571
0.16146769 0.91383704 0.23692276
0.66239979 0.66271461 0.23706500
0.54106994 0.39684492 0.31860938
0.44747937 0.55415424 0.30686223
0.25397812 0.49414239 0.32405767
0.10665839 0.62349372 0.32224764
0.44360684 0.46642574 0.31177193
0.15455702 0.52155150 0.32269946
0.58996271 0.40382614 0.38660542
0.32805757 0.53396351 0.40382678
0.46483277 0.40990565 0.40431613
position of ions in cartesian coordinates (Angst):
11.00694316 6.36852887 0.02009003
9.62258496 8.76877244 0.01199342
8.23902631 6.36969152 0.02089827
6.85022542 8.76965617 0.01922834
12.39405535 3.96665015 0.02265158
11.01084471 1.56536203 0.02931243
9.62412539 3.96727041 0.02197176
2.69690001 1.56896414 0.02461495
15.16469901 8.76872434 0.02210918
13.77638763 6.36826406 0.01668044
12.39309776 8.76701882 0.01856362
5.46414122 6.36950611 0.01559824
8.23680179 1.56348867 0.02505335
6.85207356 3.96517622 0.01686609
5.46310705 1.56546985 0.02748184
4.07800586 3.96465889 0.02416899
12.39312275 7.16424738 2.31564366
11.00981216 4.76386477 2.31642111
9.62626075 7.16640311 2.31517389
13.78114045 4.76309425 2.31491735
11.01037220 9.56408049 2.31796350
4.09119610 2.36858472 2.33698847
8.24271633 9.56888942 2.31126605
12.40546253 2.36535514 2.32379519
8.24096739 4.76034043 2.30906271
6.85208235 7.16577335 2.30354711
5.46860352 4.76172094 2.30642417
15.16401361 7.16359735 2.30716065
9.62473271 2.36249312 2.31693475
13.77812514 9.56636104 2.32146025
6.85207188 2.36443714 2.32149220
16.55340658 9.56819561 2.31971158
5.47571193 3.16636669 4.59164705
4.07702762 5.56170647 4.55032378
2.70090379 3.16121921 4.58928858
12.39081549 5.55721478 4.57029527
6.84846186 0.76096219 4.58484269
11.01004906 7.96239133 4.57709528
4.08108128 0.76182316 4.58183751
13.78242734 7.97001534 4.56815295
9.63273244 5.55702812 4.56388544
8.24933039 3.15134489 4.56341741
6.86080434 5.56999701 4.53741840
11.02218296 3.14890034 4.56838856
8.23697070 7.98407266 4.55199516
1.31469436 0.76633819 4.58314603
5.46598599 7.98000919 4.55590213
9.62817396 0.76262989 4.58163211
6.84303159 3.96163162 6.80758575
5.45659671 1.54102146 6.89287433
4.04865507 3.97319005 6.87660149
8.24060980 1.54758680 6.87935188
5.47057672 6.39640789 6.79496334
15.16544899 8.76513096 6.88682242
13.76303961 6.37654202 6.84495557
12.39246498 8.75989688 6.88681719
2.69200304 1.55576395 6.89385950
12.39171862 3.95914742 6.88727157
11.01380430 1.55417115 6.89056350
9.66125552 3.95357709 6.83697313
9.63039818 8.77211234 6.88608217
8.27459607 6.41006022 6.80656484
6.85598540 8.77423975 6.88317751
11.01768465 6.36307856 6.88730992
8.19867765 3.81032101 9.25637080
8.03308468 5.32073220 8.91508776
5.55508316 4.74452622 9.41465676
4.63881671 5.98649775 9.36207103
7.50383183 4.47840380 9.05772639
4.60475246 5.00769580 9.37519749
8.77944691 3.87735145 11.23181973
6.59714093 5.12687016 11.73214177
7.42584532 3.93572408 11.74635856
--------------------------------------------------------------------------------------------------------
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 4642 (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) : 0.4223917E+04 (-0.2538499E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.605186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741920
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403281.63185714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66735324
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00226781
eigenvalues EBANDS = 2467.32012724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.91729583 eV
energy without entropy = 4223.91956363 energy(sigma->0) = 4223.91805176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328376E+04 (-0.3924914E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.605186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741920
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403281.63185714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66735324
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00341518
eigenvalues EBANDS = -1861.06161135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.45875977 eV
energy without entropy = -104.46217495 energy(sigma->0) = -104.45989816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3224933E+03 (-0.3011666E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.605186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741920
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403281.63185714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66735324
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01125937
eigenvalues EBANDS = -2183.56274499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.95204923 eV
energy without entropy = -426.96330859 energy(sigma->0) = -426.95580235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8496978E+01 (-0.8397948E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.605186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741920
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403281.63185714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66735324
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01354050
eigenvalues EBANDS = -2192.06200392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.44902702 eV
energy without entropy = -435.46256752 energy(sigma->0) = -435.45354052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2925934E+00 (-0.2918716E+00)
number of electron 674.0000009 magnetization 69.8763551
augmentation part 188.3446670 magnetization 53.5932824
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.605186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99736E+01 rms(broyden)= 0.99731E+01
rms(prec ) = 0.10049E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741920
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403281.63185714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66735324
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01354437
eigenvalues EBANDS = -2192.35460120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.74162043 eV
energy without entropy = -435.75516480 energy(sigma->0) = -435.74613522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4672472E+02 (-0.1110045E+02)
number of electron 674.0000009 magnetization 67.1525793
augmentation part 199.3492118 magnetization 50.4189712
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.815037 electrons x Angstroem
Tr[quadrupol] -14382.023183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019434 eV
added-field ion interaction 6.831791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72829E+01 rms(broyden)= 0.72823E+01
rms(prec ) = 0.78064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
0.9047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.46462872
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402439.28959824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96196433
PAW double counting = 52091.92686019 -50383.88691349
entropy T*S EENTRO = 0.01385049
eigenvalues EBANDS = -2909.26229203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01690264 eV
energy without entropy = -389.03075313 energy(sigma->0) = -389.02151947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11310
total energy-change (2. order) :-0.4107968E+03 (-0.4346508E+02)
number of electron 674.0000008 magnetization 65.6408487
augmentation part 181.7578062 magnetization 45.9221563
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.433385 electrons x Angstroem
Tr[quadrupol] -14389.931926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.210813 eV
added-field ion interaction -322.651960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14827E+02 rms(broyden)= 0.14827E+02
rms(prec ) = 0.19955E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6056
1.0621 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1029.78949790
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403255.88477008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.20032179
PAW double counting = 56013.31147184 -54338.18543992
entropy T*S EENTRO = -0.01375463
eigenvalues EBANDS = -2132.08558520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -799.81366090 eV
energy without entropy = -799.79990628 energy(sigma->0) = -799.80907603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10021
total energy-change (2. order) : 0.3009220E+03 (-0.1146967E+02)
number of electron 674.0000009 magnetization 62.8252499
augmentation part 195.7986146 magnetization 50.6253252
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.324847 electrons x Angstroem
Tr[quadrupol] -14398.239201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.158120 eV
added-field ion interaction 102.724599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91547E+01 rms(broyden)= 0.91543E+01
rms(prec ) = 0.10308E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6267
1.3960 0.3222 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.21875015
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403002.38722635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.75719508
PAW double counting = 57961.80589094 -56311.13498485
entropy T*S EENTRO = -0.01200738
eigenvalues EBANDS = -2486.19389140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.89167642 eV
energy without entropy = -498.87966903 energy(sigma->0) = -498.88767395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.7952876E+02 (-0.6627812E+01)
number of electron 674.0000009 magnetization 60.1646092
augmentation part 200.0767048 magnetization 49.7764549
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.374479 electrons x Angstroem
Tr[quadrupol] -14375.513777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004103 eV
added-field ion interaction -13.194645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57962E+01 rms(broyden)= 0.57959E+01
rms(prec ) = 0.77788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
1.7016 0.6493 0.3798 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.45352317
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402377.11267683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.63523028
PAW double counting = 60731.84754760 -59111.06378526
entropy T*S EENTRO = -0.02952539
eigenvalues EBANDS = -2891.14783154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.36292058 eV
energy without entropy = -419.33339519 energy(sigma->0) = -419.35307878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) : 0.3449104E+02 (-0.4040196E+01)
number of electron 674.0000009 magnetization 58.4038599
augmentation part 200.1675267 magnetization 43.4350198
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.110748 electrons x Angstroem
Tr[quadrupol] -14402.303577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.130338 eV
added-field ion interaction -55.478614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39724E+01 rms(broyden)= 0.39722E+01
rms(prec ) = 0.56548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
1.8391 0.5832 0.5832 0.3624 0.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.04331894
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402982.66964622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.56866858
PAW double counting = 61231.51292429 -59603.98073617
entropy T*S EENTRO = 0.00647938
eigenvalues EBANDS = -2219.40748599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.87187980 eV
energy without entropy = -384.87835917 energy(sigma->0) = -384.87403959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) :-0.5278445E+00 (-0.2270189E+01)
number of electron 674.0000010 magnetization 56.4476584
augmentation part 200.2773180 magnetization 40.1252228
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.498141 electrons x Angstroem
Tr[quadrupol] -14412.706231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007259 eV
added-field ion interaction -20.524358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44438E+01 rms(broyden)= 0.44432E+01
rms(prec ) = 0.56850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6827
2.1425 0.7180 0.4430 0.4430 0.1259 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.12065300
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403186.23133568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.43513642
PAW double counting = 61722.07820951 -60096.26853376
entropy T*S EENTRO = -0.01149431
eigenvalues EBANDS = -2050.57695686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.39972427 eV
energy without entropy = -385.38822997 energy(sigma->0) = -385.39589284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9990
total energy-change (2. order) : 0.8461198E+01 (-0.6816590E+00)
number of electron 674.0000010 magnetization 55.6451805
augmentation part 200.3448239 magnetization 39.8283943
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.030378 electrons x Angstroem
Tr[quadrupol] -14407.807361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.342273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30441E+01 rms(broyden)= 0.30440E+01
rms(prec ) = 0.38833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6533
2.0474 0.6077 0.6077 0.4666 0.4666 0.1254 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99451670
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403075.73518057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37233146
PAW double counting = 62529.16588717 -60912.47132104
entropy T*S EENTRO = 0.00404673
eigenvalues EBANDS = -2163.32340447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.93852664 eV
energy without entropy = -376.94257337 energy(sigma->0) = -376.93987555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) : 0.2971555E+01 (-0.3556235E+00)
number of electron 674.0000010 magnetization 54.9637012
augmentation part 201.0152870 magnetization 39.2755129
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.341077 electrons x Angstroem
Tr[quadrupol] -14400.458079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003403 eV
added-field ion interaction 13.035397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23502E+01 rms(broyden)= 0.23502E+01
rms(prec ) = 0.29976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6105
2.0519 0.5804 0.5804 0.5120 0.5120 0.1256 0.2951 0.2264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.68426505
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402898.01664681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77312477
PAW double counting = 62255.68397729 -60637.78184264
entropy T*S EENTRO = -0.00141328
eigenvalues EBANDS = -2350.36303379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.96697201 eV
energy without entropy = -373.96555873 energy(sigma->0) = -373.96650092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.9011823E+00 (-0.1451674E+00)
number of electron 674.0000010 magnetization 53.6092426
augmentation part 201.1155098 magnetization 37.8810585
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.429225 electrons x Angstroem
Tr[quadrupol] -14396.594950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005390 eV
added-field ion interaction 18.965537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14329E+01 rms(broyden)= 0.14329E+01
rms(prec ) = 0.16628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6040
2.0883 0.7033 0.7033 0.5454 0.4101 0.4101 0.1255 0.2512 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.61241848
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402814.56532689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.67648667
PAW double counting = 62232.07428017 -60614.09942234
entropy T*S EENTRO = -0.01194231
eigenvalues EBANDS = -2436.80688089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.06578972 eV
energy without entropy = -373.05384741 energy(sigma->0) = -373.06180895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) :-0.3781493E+01 (-0.1109408E+00)
number of electron 674.0000009 magnetization 51.4564713
augmentation part 201.1141382 magnetization 35.8806353
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.489449 electrons x Angstroem
Tr[quadrupol] -14392.509561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007008 eV
added-field ion interaction 15.785263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11992E+01 rms(broyden)= 0.11992E+01
rms(prec ) = 0.12745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6236
2.0736 0.8061 0.8061 0.5903 0.5903 0.3992 0.3992 0.1255 0.2427 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.43052511
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402752.95116456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.15087710
PAW double counting = 62390.75389462 -60773.91056530
entropy T*S EENTRO = -0.00632678
eigenvalues EBANDS = -2494.36912021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.84728263 eV
energy without entropy = -376.84095585 energy(sigma->0) = -376.84517370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10510
total energy-change (2. order) :-0.5451919E+01 (-0.1212558E+00)
number of electron 674.0000009 magnetization 48.8454048
augmentation part 200.8507969 magnetization 33.3536270
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.489999 electrons x Angstroem
Tr[quadrupol] -14391.794884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007024 eV
added-field ion interaction 12.879067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12361E+01 rms(broyden)= 0.12360E+01
rms(prec ) = 0.14391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
1.8949 1.0686 1.0686 0.7612 0.7612 0.4178 0.4178 0.1255 0.3114 0.2554
0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.52431361
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402763.18650732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.68809402
PAW double counting = 62445.48911557 -60827.44614577
entropy T*S EENTRO = -0.00984736
eigenvalues EBANDS = -2484.41282175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29920161 eV
energy without entropy = -382.28935426 energy(sigma->0) = -382.29591916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11339
total energy-change (2. order) :-0.5292004E+01 (-0.2141775E+00)
number of electron 674.0000009 magnetization 46.4732776
augmentation part 200.3801054 magnetization 31.5946215
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.381324 electrons x Angstroem
Tr[quadrupol] -14393.616767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004254 eV
added-field ion interaction 8.884937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92267E+00 rms(broyden)= 0.92264E+00
rms(prec ) = 0.99429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6774
1.7790 1.7790 0.9487 0.7257 0.7257 0.6015 0.3846 0.3846 0.1255 0.2586
0.2281 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.53295353
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402827.71487044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.13688152
PAW double counting = 62326.49402112 -60705.16233014
entropy T*S EENTRO = -0.00029006
eigenvalues EBANDS = -2420.93216846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.59120553 eV
energy without entropy = -387.59091547 energy(sigma->0) = -387.59110885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10656
total energy-change (2. order) :-0.3324825E+01 (-0.1028126E+00)
number of electron 674.0000009 magnetization 44.4441754
augmentation part 200.2703285 magnetization 29.9478485
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.400676 electrons x Angstroem
Tr[quadrupol] -14393.955301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004697 eV
added-field ion interaction 18.899549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64711E+00 rms(broyden)= 0.64709E+00
rms(prec ) = 0.67506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
2.0143 1.7284 1.0747 0.6879 0.6879 0.7415 0.4105 0.4105 0.1255 0.3435
0.2462 0.2462 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.54712285
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402841.77329309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.86805760
PAW double counting = 62283.41104365 -60661.17130606
entropy T*S EENTRO = -0.00879105
eigenvalues EBANDS = -2418.84346225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.91603095 eV
energy without entropy = -390.90723990 energy(sigma->0) = -390.91310060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.2817035E+01 (-0.5793491E-01)
number of electron 674.0000009 magnetization 41.9043952
augmentation part 200.3524491 magnetization 28.1041843
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.420970 electrons x Angstroem
Tr[quadrupol] -14392.833586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005184 eV
added-field ion interaction 24.880839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77371E+00 rms(broyden)= 0.77370E+00
rms(prec ) = 0.91828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
2.0566 2.0566 0.9290 0.9290 0.7534 0.7534 0.5307 0.4119 0.4119 0.1255
0.2897 0.2566 0.2264 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.52792518
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402814.31129702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.95650434
PAW double counting = 62287.04084650 -60665.41430736
entropy T*S EENTRO = -0.01020492
eigenvalues EBANDS = -2452.57712967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.73306555 eV
energy without entropy = -393.72286063 energy(sigma->0) = -393.72966391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11331
total energy-change (2. order) :-0.3127240E+01 (-0.8893381E-01)
number of electron 674.0000009 magnetization 39.3404931
augmentation part 200.4364475 magnetization 26.4942983
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.434198 electrons x Angstroem
Tr[quadrupol] -14391.952026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005515 eV
added-field ion interaction 28.253629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98699E+00 rms(broyden)= 0.98699E+00
rms(prec ) = 0.12356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
2.2199 2.2199 0.9748 0.9748 0.7761 0.7761 0.5604 0.4008 0.4008 0.1255
0.3112 0.3112 0.2347 0.2243 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.90038430
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402793.35115478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.09402456
PAW double counting = 62228.41322289 -60606.93515857
entropy T*S EENTRO = -0.01327201
eigenvalues EBANDS = -2478.02294931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.86030552 eV
energy without entropy = -396.84703351 energy(sigma->0) = -396.85588152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11474
total energy-change (2. order) :-0.2213528E+01 (-0.7924486E-01)
number of electron 674.0000009 magnetization 36.6413233
augmentation part 200.4226312 magnetization 24.7085370
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.428024 electrons x Angstroem
Tr[quadrupol] -14392.070423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005360 eV
added-field ion interaction 25.297747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96960E+00 rms(broyden)= 0.96960E+00
rms(prec ) = 0.12213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
2.4246 2.4246 1.1635 1.1635 0.6953 0.6953 0.6229 0.6229 0.3971 0.3971
0.1255 0.3310 0.2426 0.2426 0.1874 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.94465868
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402799.13267152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.76968147
PAW double counting = 62144.40813190 -60522.54377241
entropy T*S EENTRO = -0.01261191
eigenvalues EBANDS = -2470.56184745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.07383384 eV
energy without entropy = -399.06122193 energy(sigma->0) = -399.06962987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11665
total energy-change (2. order) :-0.2241421E+01 (-0.7397609E-01)
number of electron 674.0000009 magnetization 30.6207452
augmentation part 200.2944593 magnetization 19.7288441
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.338183 electrons x Angstroem
Tr[quadrupol] -14393.432507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003346 eV
added-field ion interaction 18.978831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82957E+00 rms(broyden)= 0.82956E+00
rms(prec ) = 0.10309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8390
3.8651 2.3337 1.4032 1.4032 0.6995 0.6995 0.6811 0.6811 0.4057 0.4057
0.3999 0.1255 0.2944 0.2531 0.2295 0.1880 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.62775609
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402832.26412827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.17729869
PAW double counting = 62066.28602286 -60443.81570072
entropy T*S EENTRO = -0.01588660
eigenvalues EBANDS = -2432.36521404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.31525459 eV
energy without entropy = -401.29936799 energy(sigma->0) = -401.30995906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13014
total energy-change (2. order) :-0.4296070E+01 (-0.2193549E+00)
number of electron 674.0000009 magnetization 28.7054073
augmentation part 200.0507594 magnetization 20.5577019
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.092748 electrons x Angstroem
Tr[quadrupol] -14396.482313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction 4.651588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73257E+00 rms(broyden)= 0.73255E+00
rms(prec ) = 0.86954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8187
4.0783 2.3759 1.4387 1.4387 0.7015 0.7015 0.6677 0.6677 0.4065 0.4065
0.4119 0.1255 0.2972 0.2544 0.2280 0.1896 0.1925 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.30360728
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402899.96094671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.99018487
PAW double counting = 61948.40519385 -60325.32031049
entropy T*S EENTRO = -0.02537494
eigenvalues EBANDS = -2352.05827599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.61132473 eV
energy without entropy = -405.58594979 energy(sigma->0) = -405.60286642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11002
total energy-change (2. order) :-0.1271309E+01 (-0.2236033E-01)
number of electron 674.0000009 magnetization 28.1625438
augmentation part 199.9955749 magnetization 20.8586782
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.005325 electrons x Angstroem
Tr[quadrupol] -14397.504092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.251165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65711E+00 rms(broyden)= 0.65710E+00
rms(prec ) = 0.76788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7843
4.1054 2.3809 1.4442 1.4442 0.7014 0.7014 0.6663 0.6663 0.4068 0.4068
0.4048 0.1255 0.2952 0.2539 0.2286 0.1883 0.1944 0.1435 0.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90343505
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402917.70376885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.90060876
PAW double counting = 61902.00800575 -60278.75632765
entropy T*S EENTRO = -0.02460716
eigenvalues EBANDS = -2330.26457699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.88263371 eV
energy without entropy = -406.85802655 energy(sigma->0) = -406.87443132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.3781836E+00 (-0.3892267E-02)
number of electron 674.0000009 magnetization 27.1906663
augmentation part 199.9903851 magnetization 20.1331192
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.019792 electrons x Angstroem
Tr[quadrupol] -14397.812560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.933559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63943E+00 rms(broyden)= 0.63943E+00
rms(prec ) = 0.74236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7864
4.2034 2.3788 1.4582 1.4582 0.6994 0.6994 0.6703 0.6703 0.4063 0.4063
0.4050 0.4050 0.3954 0.1255 0.2953 0.2529 0.2292 0.1953 0.1900 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.71870060
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402922.18238253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.57235211
PAW double counting = 61889.92861278 -60266.64740265
entropy T*S EENTRO = -0.02464079
eigenvalues EBANDS = -2324.68065422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.26081730 eV
energy without entropy = -407.23617652 energy(sigma->0) = -407.25260371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11037
total energy-change (2. order) :-0.5884776E+00 (-0.5208438E-02)
number of electron 674.0000009 magnetization 25.7121072
augmentation part 199.9733684 magnetization 19.1336759
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.061020 electrons x Angstroem
Tr[quadrupol] -14398.323249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -2.878267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62996E+00 rms(broyden)= 0.62996E+00
rms(prec ) = 0.72444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7747
4.2511 2.3822 1.4673 1.4673 0.6996 0.6996 0.6734 0.6734 0.5574 0.5574
0.4043 0.4043 0.4005 0.2971 0.1255 0.2534 0.2285 0.1927 0.1927 0.1839
0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77389453
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402929.38593578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06772050
PAW double counting = 61874.49484247 -60251.19606828
entropy T*S EENTRO = -0.02438838
eigenvalues EBANDS = -2315.63395734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.84929488 eV
energy without entropy = -407.82490650 energy(sigma->0) = -407.84116542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11747
total energy-change (2. order) :-0.7596754E+00 (-0.8226630E-02)
number of electron 674.0000009 magnetization 27.8081763
augmentation part 199.9558866 magnetization 22.0119758
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.123750 electrons x Angstroem
Tr[quadrupol] -14399.022419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction -5.837170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63792E+00 rms(broyden)= 0.63792E+00
rms(prec ) = 0.72980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8258
4.2535 2.2993 1.7629 1.4188 1.4188 0.7164 0.7164 0.6587 0.6587 0.6834
0.6834 0.4018 0.4018 0.3835 0.1255 0.2996 0.2552 0.2377 0.2339 0.1877
0.1959 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.81465325
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402939.02635419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42094366
PAW double counting = 61854.87432004 -60231.56147324
entropy T*S EENTRO = -0.02041479
eigenvalues EBANDS = -2303.16524236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.60897024 eV
energy without entropy = -408.58855545 energy(sigma->0) = -408.60216531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11747
total energy-change (2. order) : 0.1034334E+01 (-0.1091802E-01)
number of electron 674.0000009 magnetization 30.2967182
augmentation part 199.9926467 magnetization 23.2913970
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.038822 electrons x Angstroem
Tr[quadrupol] -14398.128009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -1.831198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61600E+00 rms(broyden)= 0.61600E+00
rms(prec ) = 0.70130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9132
4.5328 3.5468 2.2733 1.3942 1.3942 0.8613 0.8613 0.7205 0.7205 0.7096
0.7096 0.4014 0.4014 0.4399 0.1255 0.3304 0.2943 0.2510 0.2510 0.2302
0.1879 0.1949 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.82102841
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402926.89879597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.35871471
PAW double counting = 61883.14096827 -60259.92871001
entropy T*S EENTRO = -0.02427929
eigenvalues EBANDS = -2319.09815928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.57463576 eV
energy without entropy = -407.55035647 energy(sigma->0) = -407.56654267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12859
total energy-change (2. order) : 0.2907105E+00 (-0.1230656E-01)
number of electron 674.0000009 magnetization 33.4238988
augmentation part 200.0381868 magnetization 24.9267788
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.030820 electrons x Angstroem
Tr[quadrupol] -14397.321453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.453731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61040E+00 rms(broyden)= 0.61040E+00
rms(prec ) = 0.68004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9896
5.5396 4.7158 2.3096 1.3742 1.3742 1.0073 1.0073 0.7140 0.7140 0.7106
0.7106 0.4801 0.4006 0.4006 0.3449 0.1255 0.2980 0.2691 0.2505 0.2300
0.2179 0.1878 0.1954 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10597375
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402917.27371473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.81928723
PAW double counting = 61899.98424850 -60276.89045829
entropy T*S EENTRO = -0.01612729
eigenvalues EBANDS = -2332.06773184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.28392526 eV
energy without entropy = -407.26779798 energy(sigma->0) = -407.27854950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13428
total energy-change (2. order) : 0.7993911E-01 (-0.1429193E-01)
number of electron 674.0000009 magnetization 36.3208377
augmentation part 200.0434379 magnetization 26.5697258
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.086277 electrons x Angstroem
Tr[quadrupol] -14396.627593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 4.069594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61149E+00 rms(broyden)= 0.61148E+00
rms(prec ) = 0.64833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9792
6.1943 4.6491 2.3305 1.3745 1.3745 1.0261 1.0261 0.7133 0.7133 0.7072
0.7072 0.4738 0.4005 0.4005 0.3388 0.1255 0.2988 0.2786 0.2505 0.2300
0.2189 0.1878 0.1956 0.1727 0.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.72164680
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402910.80156996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.25944567
PAW double counting = 61908.40757636 -60285.34818874
entropy T*S EENTRO = -0.00778664
eigenvalues EBANDS = -2341.48970703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.20398615 eV
energy without entropy = -407.19619951 energy(sigma->0) = -407.20139060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11571
total energy-change (2. order) : 0.4595662E+00 (-0.5858383E-02)
number of electron 674.0000009 magnetization 23.8214504
augmentation part 200.0336235 magnetization 13.3955554
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.154949 electrons x Angstroem
Tr[quadrupol] -14395.743373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction 7.308792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69580E+00 rms(broyden)= 0.69580E+00
rms(prec ) = 0.71891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9358
6.6749 2.1903 1.8819 1.8819 1.4647 1.4647 0.9654 0.9654 0.7139 0.7139
0.6961 0.6961 0.5991 0.4002 0.4002 0.3873 0.1255 0.3380 0.2979 0.2505
0.2456 0.2306 0.1958 0.1881 0.1900 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.96036085
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402900.51438685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.93649277
PAW double counting = 61924.70443937 -60301.65430849
entropy T*S EENTRO = -0.00720288
eigenvalues EBANDS = -2355.22441212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.74441995 eV
energy without entropy = -406.73721707 energy(sigma->0) = -406.74201899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16079
total energy-change (2. order) :-0.4359010E+01 (-0.1573495E+00)
number of electron 674.0000009 magnetization 23.1885768
augmentation part 199.5961145 magnetization 16.1993059
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.266459 electrons x Angstroem
Tr[quadrupol] -14401.301736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002077 eV
added-field ion interaction -9.388607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74494E+00 rms(broyden)= 0.74369E+00
rms(prec ) = 0.79616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9125
6.7509 2.2123 1.9389 1.9389 1.4936 1.4936 0.9538 0.9538 0.7141 0.7141
0.6972 0.6972 0.6000 0.4003 0.4003 0.3874 0.3415 0.1255 0.2974 0.2513
0.2446 0.2307 0.1960 0.1881 0.1903 0.1719 0.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.26158717
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402973.51159084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.53593136
PAW double counting = 61816.43980258 -60193.18977017
entropy T*S EENTRO = -0.03028757
eigenvalues EBANDS = -2265.66370037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10343044 eV
energy without entropy = -411.07314287 energy(sigma->0) = -411.09333458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11140
total energy-change (2. order) :-0.9242692E-01 (-0.3752916E-02)
number of electron 674.0000009 magnetization 11.8315810
augmentation part 199.8055717 magnetization 5.6357020
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.271214 electrons x Angstroem
Tr[quadrupol] -14401.341269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002152 eV
added-field ion interaction -7.937744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56619E+00 rms(broyden)= 0.56601E+00
rms(prec ) = 0.58813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
9.8302 2.2218 2.2218 2.1104 1.6263 1.6263 1.0027 1.0027 0.7136 0.7136
0.7293 0.7293 0.5678 0.5678 0.4005 0.4005 0.3631 0.1255 0.3207 0.2856
0.2544 0.2433 0.2309 0.1954 0.1880 0.1898 0.1719 0.1147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.71237455
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402967.03829064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41905528
PAW double counting = 61802.50130865 -60179.20979358
entropy T*S EENTRO = -0.03631433
eigenvalues EBANDS = -2273.59879468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.19585736 eV
energy without entropy = -411.15954303 energy(sigma->0) = -411.18375259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16293
total energy-change (2. order) :-0.2296635E+01 (-0.9626871E-01)
number of electron 674.0000009 magnetization 10.8039438
augmentation part 199.3706706 magnetization 8.8191315
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.600893 electrons x Angstroem
Tr[quadrupol] -14405.937912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010563 eV
added-field ion interaction -39.100583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78535E+00 rms(broyden)= 0.78479E+00
rms(prec ) = 0.89536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0160
10.0451 2.2261 2.2261 2.1002 1.6465 1.6465 0.9939 0.9939 0.7137 0.7137
0.7294 0.7294 0.5724 0.5724 0.4005 0.4005 0.3639 0.3214 0.1255 0.2855
0.2545 0.2436 0.2308 0.1953 0.1879 0.1903 0.1719 0.0657 0.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.54112438
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403028.60801904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64295042
PAW double counting = 61714.94378428 -60091.63595020
entropy T*S EENTRO = -0.00058904
eigenvalues EBANDS = -2181.43039048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.49249229 eV
energy without entropy = -413.49190325 energy(sigma->0) = -413.49229595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.2053826E+00 (-0.1984258E-02)
number of electron 674.0000009 magnetization 5.4543824
augmentation part 199.5613728 magnetization 3.1979310
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.576794 electrons x Angstroem
Tr[quadrupol] -14405.617252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009733 eV
added-field ion interaction -47.858061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70477E+00 rms(broyden)= 0.70456E+00
rms(prec ) = 0.78834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0890
12.7079 2.2521 2.2521 1.9718 1.6989 1.6989 1.0607 1.0607 0.7158 0.7158
0.7444 0.7444 0.5704 0.5704 0.4004 0.4004 0.3493 0.3411 0.1255 0.2895
0.2895 0.2454 0.2454 0.2297 0.1958 0.1875 0.1875 0.1719 0.1226 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.78447751
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403025.04231482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30496096
PAW double counting = 61711.58251319 -60088.36341140
entropy T*S EENTRO = 0.01467673
eigenvalues EBANDS = -2176.03337444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69787486 eV
energy without entropy = -413.71255160 energy(sigma->0) = -413.70276711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14345
total energy-change (2. order) :-0.1066451E+01 (-0.2199393E-01)
number of electron 674.0000009 magnetization 4.1065396
augmentation part 199.3674382 magnetization 3.1401636
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.755361 electrons x Angstroem
Tr[quadrupol] -14407.384567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016692 eV
added-field ion interaction -64.927898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67841E+00 rms(broyden)= 0.67816E+00
rms(prec ) = 0.80607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
13.4861 2.2399 2.2399 1.9646 1.7188 1.7188 0.9843 0.9843 0.8311 0.8311
0.7207 0.7207 0.5608 0.5164 0.4720 0.4720 0.4008 0.4008 0.3603 0.1255
0.3042 0.2863 0.2536 0.2420 0.2309 0.1953 0.1883 0.1883 0.1719 0.0961
0.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.70768070
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403049.28861321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53198791
PAW double counting = 61703.83819715 -60080.91470795
entropy T*S EENTRO = 0.01537299
eigenvalues EBANDS = -2134.70884046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76432546 eV
energy without entropy = -414.77969845 energy(sigma->0) = -414.76944979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11829
total energy-change (2. order) :-0.9509910E-01 (-0.3058258E-02)
number of electron 674.0000009 magnetization 4.0630514
augmentation part 199.6083652 magnetization 2.7942021
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.768683 electrons x Angstroem
Tr[quadrupol] -14407.186869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017286 eV
added-field ion interaction -68.366423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55413E+00 rms(broyden)= 0.55384E+00
rms(prec ) = 0.64011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
14.6780 2.2050 2.2050 1.8648 1.8123 1.8123 1.1275 1.1275 0.8749 0.8749
0.7153 0.7153 0.6305 0.6305 0.5810 0.5810 0.4005 0.4005 0.3581 0.3393
0.1255 0.2911 0.2673 0.2485 0.2422 0.2306 0.1953 0.1880 0.1880 0.1719
0.1049 0.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.26856194
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403036.93700803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25362913
PAW double counting = 61714.24651772 -60091.59178931
entropy T*S EENTRO = 0.01375432
eigenvalues EBANDS = -2143.16768772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85942455 eV
energy without entropy = -414.87317887 energy(sigma->0) = -414.86400933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12052
total energy-change (2. order) :-0.4017518E+00 (-0.3871452E-02)
number of electron 674.0000009 magnetization 4.0612850
augmentation part 199.6306369 magnetization 2.8739875
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.739857 electrons x Angstroem
Tr[quadrupol] -14406.703493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016014 eV
added-field ion interaction -65.802702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51775E+00 rms(broyden)= 0.51773E+00
rms(prec ) = 0.60041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
16.8533 2.0867 2.0867 2.1426 2.1426 1.4940 1.3943 1.3943 0.8724 0.8724
0.7147 0.7147 0.7124 0.7124 0.5838 0.5838 0.4003 0.4003 0.3680 0.3680
0.2950 0.2902 0.1255 0.2509 0.2437 0.2306 0.2042 0.1951 0.1881 0.1881
0.1719 0.1049 0.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.83355524
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -403016.39693024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67581186
PAW double counting = 61749.65987388 -60127.37114029
entropy T*S EENTRO = 0.01432112
eigenvalues EBANDS = -2165.73126528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26117632 eV
energy without entropy = -415.27549744 energy(sigma->0) = -415.26595003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12495
total energy-change (2. order) :-0.1875196E+00 (-0.5081623E-02)
number of electron 674.0000009 magnetization 3.3850126
augmentation part 199.6666679 magnetization 2.1863777
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.672094 electrons x Angstroem
Tr[quadrupol] -14405.981052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013215 eV
added-field ion interaction -57.770600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45880E+00 rms(broyden)= 0.45880E+00
rms(prec ) = 0.53205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
19.0959 2.4361 2.4361 2.0037 2.0037 1.4932 1.4932 1.2755 0.8947 0.8947
0.7152 0.7152 0.7324 0.7324 0.5692 0.5692 0.4003 0.4003 0.4635 0.3760
0.3338 0.1255 0.2927 0.2693 0.2521 0.2407 0.2309 0.1953 0.1881 0.1881
0.1720 0.1806 0.1048 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.86845585
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402982.87075025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13526989
PAW double counting = 61791.74780337 -60169.98431675
entropy T*S EENTRO = 0.01677406
eigenvalues EBANDS = -2206.41652951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44869595 eV
energy without entropy = -415.46547001 energy(sigma->0) = -415.45428730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12097
total energy-change (2. order) :-0.1538617E+00 (-0.3459710E-02)
number of electron 674.0000009 magnetization 2.4287650
augmentation part 200.1245213 magnetization 2.1736616
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.613348 electrons x Angstroem
Tr[quadrupol] -14405.399692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011006 eV
added-field ion interaction -50.891021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30135E+00 rms(broyden)= 0.29802E+00
rms(prec ) = 0.32718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
20.8728 2.6329 2.6329 1.9352 1.9352 1.5113 1.5113 1.2993 0.9579 0.9579
0.7167 0.7167 0.7359 0.7359 0.5869 0.5869 0.5916 0.4003 0.4003 0.3666
0.3666 0.2932 0.2932 0.1255 0.2510 0.2510 0.2377 0.2311 0.1954 0.1883
0.1883 0.1721 0.1721 0.1048 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.75024398
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402953.25596125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72663598
PAW double counting = 61800.19683546 -60178.74965338
entropy T*S EENTRO = 0.00418978
eigenvalues EBANDS = -2242.32944565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60255769 eV
energy without entropy = -415.60674747 energy(sigma->0) = -415.60395428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.3771476E+00 (-0.1390445E-02)
number of electron 674.0000009 magnetization 2.1641531
augmentation part 200.1291716 magnetization 2.0668981
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.589958 electrons x Angstroem
Tr[quadrupol] -14405.088385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010182 eV
added-field ion interaction -47.190110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26109E+00 rms(broyden)= 0.26097E+00
rms(prec ) = 0.28441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
21.2766 2.6527 2.6527 1.9384 1.9384 1.4792 1.4792 1.3654 0.9915 0.9915
0.7173 0.7173 0.7267 0.7267 0.5704 0.5704 0.5628 0.4004 0.4004 0.3924
0.3699 0.3699 0.3097 0.1255 0.2879 0.2542 0.2542 0.2394 0.2312 0.1954
0.1883 0.1883 0.1725 0.1725 0.1048 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.45197900
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402936.13995194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25641902
PAW double counting = 61799.45129558 -60178.03366456
entropy T*S EENTRO = 0.00128822
eigenvalues EBANDS = -2263.02166802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97970530 eV
energy without entropy = -415.98099352 energy(sigma->0) = -415.98013470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) : 0.1313476E-01 (-0.4486557E-03)
number of electron 674.0000009 magnetization 2.0715461
augmentation part 200.1337329 magnetization 2.0212177
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.575063 electrons x Angstroem
Tr[quadrupol] -14404.914426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009674 eV
added-field ion interaction -44.282842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24979E+00 rms(broyden)= 0.24978E+00
rms(prec ) = 0.27538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
21.3865 2.6392 2.6392 1.9522 1.9522 1.4563 1.4563 1.3664 1.0605 1.0605
0.7179 0.7179 0.6913 0.6913 0.6777 0.6777 0.5677 0.5677 0.4003 0.4003
0.3860 0.3860 0.3265 0.2949 0.1255 0.2737 0.2528 0.2417 0.2306 0.2306
0.1954 0.1883 0.1883 0.1719 0.1719 0.1048 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.35975413
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402927.22179703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23288639
PAW double counting = 61797.06465962 -60175.60623595
entropy T*S EENTRO = 0.00105182
eigenvalues EBANDS = -2274.85148691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96657053 eV
energy without entropy = -415.96762235 energy(sigma->0) = -415.96692114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.5702792E-01 (-0.6007041E-03)
number of electron 674.0000009 magnetization 2.1236638
augmentation part 200.1418604 magnetization 2.0765416
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.544231 electrons x Angstroem
Tr[quadrupol] -14404.500411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008665 eV
added-field ion interaction -40.284868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23836E+00 rms(broyden)= 0.23836E+00
rms(prec ) = 0.26780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
21.3556 2.6443 2.6443 1.9540 1.9540 1.4680 1.4680 1.3219 1.1635 1.1635
0.7154 0.7154 0.7981 0.7981 0.7332 0.7332 0.5683 0.5683 0.4003 0.4003
0.4398 0.3844 0.3516 0.2942 0.2870 0.1255 0.2508 0.2476 0.2383 0.2311
0.1954 0.1885 0.1885 0.1868 0.1722 0.1722 0.1048 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.35873789
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402913.17647596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12411758
PAW double counting = 61797.04281249 -60175.57402958
entropy T*S EENTRO = 0.00121071
eigenvalues EBANDS = -2292.85456898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02359845 eV
energy without entropy = -416.02480917 energy(sigma->0) = -416.02400202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11625
total energy-change (2. order) :-0.4822161E-01 (-0.9627828E-03)
number of electron 674.0000009 magnetization 2.2115270
augmentation part 200.1547105 magnetization 2.1271777
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.492457 electrons x Angstroem
Tr[quadrupol] -14403.693317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007095 eV
added-field ion interaction -34.983174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20581E+00 rms(broyden)= 0.20581E+00
rms(prec ) = 0.23085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
21.2375 2.7017 2.7017 1.9377 1.9377 1.5516 1.5516 1.3287 1.2539 1.2539
0.9448 0.9448 0.7152 0.7152 0.7186 0.7186 0.5786 0.5786 0.5389 0.4003
0.4003 0.3702 0.3702 0.3028 0.3028 0.1255 0.2755 0.2479 0.2479 0.2312
0.2384 0.1954 0.1883 0.1883 0.1724 0.1724 0.1697 0.1048 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.66200234
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402889.96092220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98611509
PAW double counting = 61800.06866605 -60178.62797633
entropy T*S EENTRO = 0.00135305
eigenvalues EBANDS = -2321.25565546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07182006 eV
energy without entropy = -416.07317311 energy(sigma->0) = -416.07227108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11963
total energy-change (2. order) :-0.1205206E+00 (-0.1039015E-02)
number of electron 674.0000009 magnetization 1.9437990
augmentation part 200.1636858 magnetization 1.8038139
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.439205 electrons x Angstroem
Tr[quadrupol] -14402.682530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005643 eV
added-field ion interaction -29.889845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16145E+00 rms(broyden)= 0.16145E+00
rms(prec ) = 0.17136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
21.3336 2.7772 2.7772 1.9463 1.9463 1.6771 1.4270 1.4270 1.2877 1.2877
0.9906 0.9906 0.7154 0.7154 0.7083 0.7083 0.5870 0.5870 0.4975 0.4003
0.4003 0.4031 0.4031 0.3703 0.3130 0.2977 0.1255 0.2713 0.2503 0.2447
0.2312 0.2366 0.1954 0.1883 0.1883 0.1720 0.1720 0.1678 0.1048 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.75678223
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402863.42132715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76548447
PAW double counting = 61800.54433559 -60179.11278029
entropy T*S EENTRO = 0.00110505
eigenvalues EBANDS = -2352.78053795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19234066 eV
energy without entropy = -416.19344571 energy(sigma->0) = -416.19270901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11330
total energy-change (2. order) :-0.1688226E+00 (-0.7110482E-03)
number of electron 674.0000009 magnetization 1.3360456
augmentation part 200.1713227 magnetization 1.2083578
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.401732 electrons x Angstroem
Tr[quadrupol] -14401.912592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004721 eV
added-field ion interaction -26.141044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12446E+00 rms(broyden)= 0.12446E+00
rms(prec ) = 0.12659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
21.6076 2.8577 2.8577 1.9680 1.9680 2.0834 1.4349 1.4349 1.2481 1.2481
1.0327 1.0327 0.7160 0.7160 0.7185 0.7185 0.6019 0.6019 0.5618 0.5618
0.4003 0.4003 0.4065 0.3743 0.3421 0.2888 0.2888 0.1255 0.2670 0.2510
0.2452 0.2312 0.2367 0.1954 0.1883 0.1883 0.1721 0.1721 0.1676 0.1048
0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.50650544
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402842.65417470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51748485
PAW double counting = 61794.65267874 -60173.19574181
entropy T*S EENTRO = 0.00085469
eigenvalues EBANDS = -2377.24336784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36116323 eV
energy without entropy = -416.36201792 energy(sigma->0) = -416.36144813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11536
total energy-change (2. order) :-0.1074328E+00 (-0.8125378E-03)
number of electron 674.0000009 magnetization 0.6589372
augmentation part 200.1862993 magnetization 0.6047434
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.363974 electrons x Angstroem
Tr[quadrupol] -14401.218142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003876 eV
added-field ion interaction -22.598156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92296E-01 rms(broyden)= 0.92295E-01
rms(prec ) = 0.94022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
21.8504 3.0665 3.0665 1.9875 1.9875 2.1248 1.6573 1.6573 1.2769 1.2769
1.0107 1.0107 0.7160 0.7160 0.7252 0.7252 0.6796 0.6796 0.6004 0.6004
0.5290 0.4003 0.4003 0.3672 0.3672 0.3276 0.2976 0.2841 0.1255 0.2556
0.2514 0.2438 0.2311 0.2370 0.1954 0.1883 0.1883 0.1721 0.1721 0.1675
0.1048 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.05023925
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402823.05090944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33595596
PAW double counting = 61784.96644357 -60163.48738909
entropy T*S EENTRO = 0.00065405
eigenvalues EBANDS = -2400.33818776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46859606 eV
energy without entropy = -416.46925011 energy(sigma->0) = -416.46881407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12454
total energy-change (2. order) :-0.1162355E-01 (-0.1370478E-02)
number of electron 674.0000009 magnetization 0.1994832
augmentation part 200.2046973 magnetization 0.2272486
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.304532 electrons x Angstroem
Tr[quadrupol] -14400.190470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002713 eV
added-field ion interaction -17.090341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66263E-01 rms(broyden)= 0.66262E-01
rms(prec ) = 0.68502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
21.9988 3.3855 3.3855 2.2411 2.2411 1.9878 1.9878 1.3470 1.3470 1.3935
0.9749 0.9749 0.8675 0.8675 0.7158 0.7158 0.7109 0.7109 0.5981 0.5981
0.5997 0.4003 0.4003 0.3846 0.3846 0.3557 0.2984 0.2984 0.1255 0.2776
0.2488 0.2488 0.2441 0.2311 0.2374 0.1954 0.1883 0.1883 0.1720 0.1720
0.1675 0.1048 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.55921684
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402794.81015950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22148476
PAW double counting = 61787.29542246 -60165.89855135
entropy T*S EENTRO = 0.00053787
eigenvalues EBANDS = -2433.90276808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48021961 eV
energy without entropy = -416.48075748 energy(sigma->0) = -416.48039890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12884
total energy-change (2. order) :-0.8294368E-01 (-0.1800518E-02)
number of electron 674.0000009 magnetization -0.0358870
augmentation part 200.2190438 magnetization 0.0476455
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.239212 electrons x Angstroem
Tr[quadrupol] -14398.893162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001674 eV
added-field ion interaction -11.283442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51634E-01 rms(broyden)= 0.51632E-01
rms(prec ) = 0.54615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
22.1319 5.1601 2.6102 2.6102 2.5876 1.9841 1.9841 1.3718 1.3718 1.0985
1.0542 1.0542 0.8851 0.8851 0.7159 0.7159 0.7285 0.7285 0.7828 0.5940
0.5940 0.5624 0.4003 0.4003 0.3731 0.3731 0.3473 0.2978 0.2978 0.1255
0.2730 0.2491 0.2491 0.2311 0.2418 0.2368 0.1954 0.1883 0.1883 0.1720
0.1720 0.1675 0.1048 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.36715481
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402762.24477161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02562430
PAW double counting = 61809.43829192 -60188.26498834
entropy T*S EENTRO = 0.00040785
eigenvalues EBANDS = -2471.93947962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56316329 eV
energy without entropy = -416.56357114 energy(sigma->0) = -416.56329924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11826
total energy-change (2. order) :-0.1495064E+00 (-0.7737511E-03)
number of electron 674.0000009 magnetization -0.4182057
augmentation part 200.2234888 magnetization -0.3025725
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.227316 electrons x Angstroem
Tr[quadrupol] -14398.449753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001512 eV
added-field ion interaction -8.687616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51784E-01 rms(broyden)= 0.51784E-01
rms(prec ) = 0.54738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
22.6710 4.6642 2.5089 2.5089 2.0549 2.0549 1.5429 1.1838 1.1838 1.0463
0.8737 0.8737 0.6981 0.6981 0.6229 0.6229 0.5949 0.5949 0.5754 0.0932
0.4124 0.3943 0.1083 0.3463 0.3463 0.3456 0.2911 0.2911 0.1493 0.2715
0.2456 0.2416 0.2324 0.2356 0.1666 0.1682 0.1710 0.1930 0.1930 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.96314279
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402750.56877473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83720676
PAW double counting = 61816.44717248 -60195.35352139
entropy T*S EENTRO = 0.00035002
eigenvalues EBANDS = -2486.09284300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71266966 eV
energy without entropy = -416.71301968 energy(sigma->0) = -416.71278633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12060
total energy-change (2. order) :-0.9463473E-01 (-0.7794573E-03)
number of electron 674.0000009 magnetization 0.0147475
augmentation part 200.2125590 magnetization 0.2121896
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.291435 electrons x Angstroem
Tr[quadrupol] -14399.209910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002485 eV
added-field ion interaction -11.138158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51333E-01 rms(broyden)= 0.51332E-01
rms(prec ) = 0.58189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
22.2639 5.6475 2.5707 2.5707 2.0608 2.0608 1.4637 1.4637 1.2075 1.2075
0.8803 0.8803 0.6882 0.6882 0.6666 0.6666 0.5789 0.5789 0.5848 0.5244
0.0943 0.3951 0.1084 0.3483 0.3483 0.3524 0.3176 0.2905 0.2905 0.1508
0.2688 0.2458 0.2411 0.2324 0.2354 0.1663 0.1681 0.1710 0.1930 0.1930
0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.51162805
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402769.20662065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80444785
PAW double counting = 61809.06620711 -60187.91092151
entropy T*S EENTRO = 0.00110110
eigenvalues EBANDS = -2465.12774374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80730439 eV
energy without entropy = -416.80840550 energy(sigma->0) = -416.80767143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.7800548E-01 (-0.5174086E-03)
number of electron 674.0000009 magnetization 0.1006984
augmentation part 200.1967731 magnetization 0.1897918
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.286134 electrons x Angstroem
Tr[quadrupol] -14398.869584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002395 eV
added-field ion interaction -10.935550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30763E-01 rms(broyden)= 0.30762E-01
rms(prec ) = 0.35886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
22.4230 6.6246 2.5780 2.5780 2.0538 2.0538 1.5809 1.5809 1.2184 1.2184
0.9149 0.9149 0.6893 0.6893 0.7002 0.7002 0.6066 0.6066 0.5660 0.5147
0.5147 0.3920 0.3461 0.3461 0.3536 0.0967 0.1086 0.3116 0.2912 0.2892
0.2686 0.2460 0.2412 0.2321 0.2354 0.1571 0.1653 0.1680 0.1710 0.1939
0.1939 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.71432564
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402766.36021811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74621417
PAW double counting = 61812.82881680 -60191.63199617
entropy T*S EENTRO = 0.00044752
eigenvalues EBANDS = -2468.23749713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88530988 eV
energy without entropy = -416.88575740 energy(sigma->0) = -416.88545905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11390
total energy-change (2. order) :-0.3401886E-01 (-0.3447080E-03)
number of electron 674.0000009 magnetization -0.1097093
augmentation part 200.1876164 magnetization -0.0673240
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.288790 electrons x Angstroem
Tr[quadrupol] -14398.642864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002440 eV
added-field ion interaction -11.037055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27311E-01 rms(broyden)= 0.27311E-01
rms(prec ) = 0.29663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
22.8040 7.4817 2.8063 2.0407 2.0407 2.1551 1.7449 1.7449 1.2039 1.2039
0.9712 0.9712 0.7014 0.7014 0.7665 0.7665 0.6161 0.6161 0.5444 0.5444
0.5665 0.3932 0.0974 0.1084 0.3708 0.3432 0.3432 0.3417 0.3000 0.2911
0.2872 0.2687 0.2461 0.2411 0.2316 0.2352 0.1636 0.1636 0.1678 0.1710
0.1943 0.1943 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.61277651
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402764.12923027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71965341
PAW double counting = 61811.13480576 -60189.88347328
entropy T*S EENTRO = 0.00020338
eigenvalues EBANDS = -2470.42866164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91932874 eV
energy without entropy = -416.91953212 energy(sigma->0) = -416.91939653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10993
total energy-change (2. order) :-0.3821124E-01 (-0.1858637E-03)
number of electron 674.0000009 magnetization -0.1493705
augmentation part 200.1882107 magnetization -0.0912077
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.297220 electrons x Angstroem
Tr[quadrupol] -14398.571259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002584 eV
added-field ion interaction -10.472454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30518E-01 rms(broyden)= 0.30518E-01
rms(prec ) = 0.31678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
22.8627 8.5878 2.8251 2.0265 2.0265 1.9806 1.9806 1.7934 1.1964 1.1964
0.9664 0.9664 0.9402 0.7046 0.7046 0.7903 0.6269 0.6269 0.5850 0.5850
0.5931 0.4983 0.0971 0.1084 0.3944 0.3476 0.3476 0.3584 0.3247 0.2917
0.2917 0.1533 0.2756 0.2660 0.2464 0.2411 0.2325 0.2362 0.1665 0.1683
0.1710 0.1938 0.1938 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.17723233
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402762.11449961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67150194
PAW double counting = 61806.07163203 -60184.78066501
entropy T*S EENTRO = 0.00026063
eigenvalues EBANDS = -2473.03759969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95753998 eV
energy without entropy = -416.95780061 energy(sigma->0) = -416.95762686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10927
total energy-change (2. order) :-0.2740045E-01 (-0.8880536E-04)
number of electron 674.0000009 magnetization -0.0415214
augmentation part 200.1895274 magnetization 0.0118310
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.304279 electrons x Angstroem
Tr[quadrupol] -14398.549470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002709 eV
added-field ion interaction -9.813327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31602E-01 rms(broyden)= 0.31602E-01
rms(prec ) = 0.32678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
18.6971 6.7555 2.6153 2.0465 2.0465 2.0392 2.0392 1.3100 1.0061 1.0061
0.8426 0.8426 0.6482 0.6482 0.7243 0.7243 0.6053 0.6053 0.5326 0.1003
0.1003 0.3946 0.3946 0.3544 0.3544 0.1682 0.1673 0.1710 0.1858 0.1934
0.1934 0.3126 0.2898 0.2898 0.2233 0.2707 0.2490 0.2404 0.2428 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.83623578
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402761.13244930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63910221
PAW double counting = 61804.63684863 -60183.33778383
entropy T*S EENTRO = 0.00028848
eigenvalues EBANDS = -2474.68177981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98494044 eV
energy without entropy = -416.98522892 energy(sigma->0) = -416.98503660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10650
total energy-change (2. order) :-0.1560112E-01 (-0.4066232E-04)
number of electron 674.0000009 magnetization 0.0287636
augmentation part 200.1901478 magnetization 0.0579326
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.311046 electrons x Angstroem
Tr[quadrupol] -14398.627146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002830 eV
added-field ion interaction -9.103517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26965E-01 rms(broyden)= 0.26965E-01
rms(prec ) = 0.28174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
18.6544 7.8923 2.6667 2.0316 2.0316 2.1646 2.1646 1.3937 1.0030 1.0030
0.8340 0.8340 0.8436 0.8436 0.6408 0.6408 0.5946 0.5584 0.5584 0.4698
0.4332 0.0999 0.0999 0.3709 0.3709 0.3446 0.1649 0.1673 0.1717 0.1759
0.1900 0.1952 0.3008 0.3008 0.2821 0.2233 0.2707 0.2553 0.2465 0.2387
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.54592322
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402762.53882929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62811754
PAW double counting = 61805.70607330 -60184.41438839
entropy T*S EENTRO = 0.00035426
eigenvalues EBANDS = -2473.98238960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00054156 eV
energy without entropy = -417.00089581 energy(sigma->0) = -417.00065964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11308
total energy-change (2. order) :-0.3858896E-01 (-0.4800377E-04)
number of electron 674.0000009 magnetization -0.0381877
augmentation part 200.1887970 magnetization -0.0376162
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.321460 electrons x Angstroem
Tr[quadrupol] -14397.926614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003023 eV
added-field ion interaction -22.835879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26502E-01 rms(broyden)= 0.26502E-01
rms(prec ) = 0.27280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
19.0086 8.0812 2.7789 2.0403 2.0403 2.2876 2.2876 1.5117 0.9965 0.9965
0.9887 0.8549 0.8549 0.7407 0.6146 0.6146 0.6102 0.6102 0.6313 0.5294
0.1010 0.1010 0.4114 0.3789 0.3789 0.3553 0.3320 0.1620 0.1672 0.1728
0.1728 0.1896 0.1959 0.2978 0.2978 0.2257 0.2751 0.2719 0.2544 0.2387
0.2429 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.81336883
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402763.17964956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59162399
PAW double counting = 61805.72892192 -60184.43577760
entropy T*S EENTRO = 0.00035559
eigenvalues EBANDS = -2459.61257109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03913052 eV
energy without entropy = -417.03948611 energy(sigma->0) = -417.03924905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) :-0.4227120E-01 (-0.2399254E-04)
number of electron 674.0000009 magnetization -0.0550517
augmentation part 200.1896746 magnetization -0.0470700
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.338929 electrons x Angstroem
Tr[quadrupol] -14397.666798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003361 eV
added-field ion interaction -31.155518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22615E-01 rms(broyden)= 0.22615E-01
rms(prec ) = 0.23332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
19.2348 8.2127 2.8649 2.3786 2.3786 2.0277 2.0277 1.5759 1.0314 1.0314
1.0521 0.8533 0.8533 0.7785 0.7785 0.6319 0.6319 0.6244 0.6244 0.6119
0.4677 0.4278 0.1002 0.1002 0.3707 0.3707 0.3476 0.1617 0.1672 0.1729
0.1729 0.1896 0.1959 0.3181 0.2951 0.2951 0.2264 0.2700 0.2700 0.2541
0.2386 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.49339205
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402766.01851401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55339157
PAW double counting = 61805.10502371 -60183.81956700
entropy T*S EENTRO = 0.00033127
eigenvalues EBANDS = -2448.45005671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08140173 eV
energy without entropy = -417.08173300 energy(sigma->0) = -417.08151215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9852
total energy-change (2. order) :-0.2468457E-01 (-0.2029631E-04)
number of electron 674.0000009 magnetization -0.0086138
augmentation part 200.1891153 magnetization 0.0027838
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.350500 electrons x Angstroem
Tr[quadrupol] -14397.610667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003594 eV
added-field ion interaction -35.356347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18339E-01 rms(broyden)= 0.18339E-01
rms(prec ) = 0.19359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
19.2337 8.7092 3.0019 2.3820 2.3820 2.0318 2.0318 1.5977 1.2848 1.2848
0.9587 0.9587 0.8834 0.8834 0.6537 0.6537 0.6519 0.6519 0.5969 0.5969
0.4938 0.4237 0.0947 0.0947 0.3921 0.3584 0.3584 0.3477 0.1504 0.1672
0.1717 0.1717 0.1887 0.1960 0.3116 0.2945 0.2932 0.2210 0.2725 0.2687
0.2518 0.2382 0.2433 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.29233010
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402768.99565273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53530820
PAW double counting = 61805.31797961 -60184.03954094
entropy T*S EENTRO = 0.00038375
eigenvalues EBANDS = -2441.27149169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10608630 eV
energy without entropy = -417.10647005 energy(sigma->0) = -417.10621422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9912
total energy-change (2. order) :-0.1484840E-01 (-0.1664746E-04)
number of electron 674.0000009 magnetization 0.0095400
augmentation part 200.1865941 magnetization 0.0098922
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.359453 electrons x Angstroem
Tr[quadrupol] -14397.630155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003780 eV
added-field ion interaction -37.331947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14456E-01 rms(broyden)= 0.14456E-01
rms(prec ) = 0.16378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
12.9335 8.4330 3.4848 2.4779 1.7682 1.7682 1.5882 1.5882 1.5805 1.3240
0.8423 0.8423 0.6587 0.6587 0.6609 0.6609 0.5897 0.5897 0.5936 0.0660
0.4171 0.0883 0.3704 0.3704 0.3415 0.1329 0.1670 0.1724 0.1724 0.1995
0.1887 0.3147 0.3017 0.2883 0.2740 0.2670 0.2397 0.2417 0.2502 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.31654420
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402771.74008920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52731387
PAW double counting = 61805.38423395 -60184.10352466
entropy T*S EENTRO = 0.00037646
eigenvalues EBANDS = -2436.56038672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12093470 eV
energy without entropy = -417.12131116 energy(sigma->0) = -417.12106019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8877
total energy-change (2. order) :-0.5360234E-02 (-0.8474004E-05)
number of electron 674.0000009 magnetization 0.0203901
augmentation part 200.1855837 magnetization 0.0151727
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.366936 electrons x Angstroem
Tr[quadrupol] -14397.667013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003939 eV
added-field ion interaction -38.109182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11063E-01 rms(broyden)= 0.11063E-01
rms(prec ) = 0.12190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
13.0649 8.8956 3.8549 2.6488 1.7848 1.7848 1.5866 1.5866 1.5949 1.3572
0.8622 0.8622 0.6456 0.6456 0.6684 0.6684 0.5804 0.5804 0.5915 0.0749
0.0868 0.4450 0.4228 0.1193 0.3719 0.3719 0.3424 0.1670 0.1723 0.1723
0.1982 0.1886 0.3162 0.2982 0.2739 0.2739 0.2658 0.2397 0.2420 0.2503
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.53915032
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402773.45042905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52301258
PAW double counting = 61804.48457803 -60183.19843959
entropy T*S EENTRO = 0.00037778
eigenvalues EBANDS = -2434.07914239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12629494 eV
energy without entropy = -417.12667271 energy(sigma->0) = -417.12642086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7556
total energy-change (2. order) :-0.1996362E-02 (-0.3185757E-05)
number of electron 674.0000009 magnetization -0.0027354
augmentation part 200.1847709 magnetization -0.0103979
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.370357 electrons x Angstroem
Tr[quadrupol] -14397.739430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004013 eV
added-field ion interaction -37.359450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95518E-02 rms(broyden)= 0.95517E-02
rms(prec ) = 0.10500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
14.2045 8.8869 4.3315 2.6694 1.8015 1.8015 1.7656 1.5748 1.5748 1.5279
0.8861 0.8861 0.6482 0.6482 0.6823 0.6823 0.6719 0.5869 0.5605 0.5605
0.0814 0.0814 0.4201 0.1154 0.3736 0.3736 0.3432 0.1672 0.1723 0.1723
0.1885 0.2015 0.3150 0.3010 0.2132 0.2851 0.2737 0.2668 0.2395 0.2524
0.2488 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.28880797
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402774.23824639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52149291
PAW double counting = 61804.46787953 -60183.18081708
entropy T*S EENTRO = 0.00035985
eigenvalues EBANDS = -2434.04236548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12829130 eV
energy without entropy = -417.12865115 energy(sigma->0) = -417.12841125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7444
total energy-change (2. order) :-0.1613541E-02 (-0.3010860E-05)
number of electron 674.0000009 magnetization -0.0029924
augmentation part 200.1849549 magnetization -0.0062871
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.373774 electrons x Angstroem
Tr[quadrupol] -14397.807670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004087 eV
added-field ion interaction -36.588919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82837E-02 rms(broyden)= 0.82836E-02
rms(prec ) = 0.91003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
14.9069 8.8567 4.2671 2.8075 1.9110 1.9110 1.9481 1.5294 1.5294 1.5274
0.8711 0.8711 0.6873 0.6873 0.7066 0.7066 0.6629 0.5958 0.5958 0.6025
0.0827 0.0827 0.4325 0.4228 0.1150 0.3716 0.3629 0.3416 0.1718 0.1718
0.1671 0.1968 0.1968 0.1881 0.3146 0.3010 0.2816 0.2740 0.2396 0.2465
0.2481 0.2515 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.05926492
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402774.80494680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51730728
PAW double counting = 61803.96681565 -60182.67887824
entropy T*S EENTRO = 0.00037051
eigenvalues EBANDS = -2434.24443555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12990484 eV
energy without entropy = -417.13027535 energy(sigma->0) = -417.13002834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6533
total energy-change (2. order) :-0.5882401E-03 (-0.1014883E-05)
number of electron 674.0000009 magnetization -0.0112103
augmentation part 200.1843922 magnetization -0.0144449
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.375225 electrons x Angstroem
Tr[quadrupol] -14397.874737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004119 eV
added-field ion interaction -35.611449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74933E-02 rms(broyden)= 0.74932E-02
rms(prec ) = 0.83062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
15.4245 8.8151 4.8795 2.9037 2.3238 1.8854 1.8854 1.5714 1.5714 1.5449
1.0973 0.8654 0.8654 0.6828 0.6828 0.6226 0.6226 0.6520 0.6359 0.6137
0.6137 0.0840 0.0840 0.1178 0.4218 0.3809 0.3551 0.3551 0.1670 0.1719
0.1719 0.1963 0.1963 0.1881 0.3218 0.3148 0.3011 0.2814 0.2741 0.2385
0.2465 0.2477 0.2518 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.03670265
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402775.28870106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51654220
PAW double counting = 61804.06823178 -60182.78033500
entropy T*S EENTRO = 0.00036283
eigenvalues EBANDS = -2434.73789388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13049308 eV
energy without entropy = -417.13085591 energy(sigma->0) = -417.13061402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7036
total energy-change (2. order) :-0.3506611E-03 (-0.2505250E-05)
number of electron 674.0000009 magnetization -0.0122050
augmentation part 200.1837234 magnetization -0.0134052
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.378304 electrons x Angstroem
Tr[quadrupol] -14398.016312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004187 eV
added-field ion interaction -33.646290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62053E-02 rms(broyden)= 0.62052E-02
rms(prec ) = 0.70208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
11.5805 5.8097 4.5697 2.5046 1.3869 1.3869 1.8146 1.8146 1.7719 1.3518
0.8314 0.8314 0.8710 0.6742 0.6742 0.6318 0.6318 0.6445 0.5795 0.4968
0.0875 0.0875 0.1214 0.3948 0.3564 0.3564 0.1670 0.1718 0.1831 0.1932
0.1976 0.3204 0.2973 0.2916 0.2810 0.2428 0.2445 0.2536 0.2598 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.00179385
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402776.33671687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51605792
PAW double counting = 61803.99090583 -60182.70256930
entropy T*S EENTRO = 0.00036031
eigenvalues EBANDS = -2435.65527287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13084374 eV
energy without entropy = -417.13120404 energy(sigma->0) = -417.13096384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6284
total energy-change (2. order) : 0.1821775E-04 (-0.7809506E-06)
number of electron 674.0000009 magnetization -0.0132063
augmentation part 200.1835561 magnetization -0.0142408
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.379659 electrons x Angstroem
Tr[quadrupol] -14398.079565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004217 eV
added-field ion interaction -32.634004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57400E-02 rms(broyden)= 0.57399E-02
rms(prec ) = 0.65003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
11.7885 5.7987 4.9476 2.5267 2.0481 2.0481 1.3667 1.3667 1.6432 1.3685
0.8511 0.8511 0.8215 0.7348 0.7348 0.6358 0.6358 0.6327 0.5685 0.5685
0.0921 0.0921 0.1132 0.3933 0.3669 0.3669 0.1670 0.1728 0.1823 0.1933
0.1972 0.3290 0.3290 0.2974 0.2816 0.2782 0.2420 0.2452 0.2609 0.2609
0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.01404970
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402776.69922885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51525960
PAW double counting = 61803.94399647 -60182.65592846
entropy T*S EENTRO = 0.00036262
eigenvalues EBANDS = -2436.30393399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13082552 eV
energy without entropy = -417.13118814 energy(sigma->0) = -417.13094639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5674
total energy-change (2. order) : 0.1415288E-03 (-0.5501714E-06)
number of electron 674.0000009 magnetization -0.0079180
augmentation part 200.1832940 magnetization -0.0085675
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.381149 electrons x Angstroem
Tr[quadrupol] -14398.150742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004250 eV
added-field ion interaction -31.624847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52425E-02 rms(broyden)= 0.52424E-02
rms(prec ) = 0.59851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
11.7903 6.0580 5.0910 2.5209 2.1260 2.1260 1.3780 1.3780 1.5645 1.3827
0.9613 0.9613 0.7332 0.7332 0.7165 0.7165 0.7183 0.6211 0.5814 0.5814
0.0925 0.0925 0.4299 0.1141 0.3901 0.3616 0.3616 0.1670 0.1719 0.1818
0.1933 0.1954 0.3251 0.3093 0.2293 0.2871 0.2799 0.2450 0.2450 0.2646
0.2619 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.02317383
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402777.18864704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51529604
PAW double counting = 61803.92158546 -60182.63386522
entropy T*S EENTRO = 0.00036226
eigenvalues EBANDS = -2436.82318673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13068399 eV
energy without entropy = -417.13104625 energy(sigma->0) = -417.13080475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5884
total energy-change (2. order) : 0.1288878E-03 (-0.6678146E-06)
number of electron 674.0000009 magnetization 0.0123103
augmentation part 200.1829062 magnetization 0.0110821
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.383050 electrons x Angstroem
Tr[quadrupol] -14398.226488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004292 eV
added-field ion interaction -30.639759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46632E-02 rms(broyden)= 0.46631E-02
rms(prec ) = 0.53830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
11.7443 6.9585 4.5329 2.5172 2.2684 2.2684 1.3670 1.3670 1.5546 1.5546
1.2657 0.8221 0.8221 0.9086 0.7623 0.7623 0.6520 0.6520 0.6177 0.5829
0.5829 0.0934 0.0934 0.3935 0.1197 0.3623 0.3623 0.3359 0.3191 0.1668
0.1719 0.1819 0.1840 0.1933 0.2086 0.3001 0.2872 0.2801 0.2414 0.2458
0.2656 0.2532 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.00821960
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402777.80846109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51547457
PAW double counting = 61803.87324012 -60182.58570820
entropy T*S EENTRO = 0.00036026
eigenvalues EBANDS = -2437.18827776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13055511 eV
energy without entropy = -417.13091537 energy(sigma->0) = -417.13067519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6829
total energy-change (2. order) : 0.2740265E-04 (-0.1611354E-05)
number of electron 674.0000009 magnetization 0.0083893
augmentation part 200.1820791 magnetization 0.0036755
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.386282 electrons x Angstroem
Tr[quadrupol] -14398.312552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004365 eV
added-field ion interaction -29.745732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40355E-02 rms(broyden)= 0.40354E-02
rms(prec ) = 0.46762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
11.7399 7.2582 4.3218 2.6463 2.5649 2.5649 1.8496 1.3744 1.3744 1.4768
1.2587 0.8041 0.8041 0.9327 0.8039 0.8039 0.6579 0.6579 0.6593 0.6326
0.5594 0.4656 0.0933 0.0933 0.1078 0.3819 0.3547 0.3547 0.3201 0.3201
0.1670 0.1720 0.1925 0.1818 0.1818 0.2069 0.2967 0.2878 0.2808 0.2656
0.2602 0.2421 0.2514 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.90217324
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402778.82042030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51586923
PAW double counting = 61803.78010694 -60182.49219836
entropy T*S EENTRO = 0.00036130
eigenvalues EBANDS = -2437.07101715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13052770 eV
energy without entropy = -417.13088900 energy(sigma->0) = -417.13064814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6155
total energy-change (2. order) : 0.9275043E-04 (-0.1205835E-05)
number of electron 674.0000009 magnetization -0.0111028
augmentation part 200.1817299 magnetization -0.0146749
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.389273 electrons x Angstroem
Tr[quadrupol] -14398.400398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004433 eV
added-field ion interaction -28.814619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33522E-02 rms(broyden)= 0.33520E-02
rms(prec ) = 0.39315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
10.9800 7.5792 5.2291 3.0289 2.2421 2.0637 2.0637 1.5397 1.2088 1.0853
1.0853 0.8699 0.7273 0.7273 0.5901 0.5901 0.6286 0.6286 0.5705 0.1011
0.1011 0.0965 0.3927 0.3927 0.3812 0.3676 0.3332 0.1667 0.1733 0.1822
0.2041 0.3058 0.2987 0.2820 0.2772 0.2400 0.2573 0.2498 0.2498 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.83321882
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402779.69021883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51516309
PAW double counting = 61803.46066852 -60182.17250913
entropy T*S EENTRO = 0.00036115
eigenvalues EBANDS = -2437.13171597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13043495 eV
energy without entropy = -417.13079610 energy(sigma->0) = -417.13055533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6930
total energy-change (2. order) : 0.1813365E-03 (-0.1981305E-05)
number of electron 674.0000009 magnetization 0.0001871
augmentation part 200.1815272 magnetization 0.0011736
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.391656 electrons x Angstroem
Tr[quadrupol] -14399.328269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004488 eV
added-field ion interaction -11.462794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28298E-02 rms(broyden)= 0.28296E-02
rms(prec ) = 0.36399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
11.0094 8.5190 5.7899 3.0821 2.2374 2.2374 2.1302 1.4958 1.3511 1.1141
1.1141 0.8631 0.7420 0.7420 0.6193 0.6193 0.6299 0.6299 0.5984 0.0606
0.1011 0.4593 0.1234 0.3920 0.3920 0.3674 0.1667 0.1731 0.1831 0.2038
0.3394 0.3097 0.3097 0.2982 0.2792 0.2760 0.2384 0.2499 0.2499 0.2571
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.18498885
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402780.72215833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51356164
PAW double counting = 61803.08427733 -60181.79676405
entropy T*S EENTRO = 0.00037146
eigenvalues EBANDS = -2453.44912791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13025362 eV
energy without entropy = -417.13062507 energy(sigma->0) = -417.13037743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6567
total energy-change (2. order) :-0.7758192E-04 (-0.1254181E-05)
number of electron 674.0000009 magnetization 0.0067098
augmentation part 200.1808854 magnetization 0.0058902
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.395713 electrons x Angstroem
Tr[quadrupol] -14399.056411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004581 eV
added-field ion interaction -17.484792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24600E-02 rms(broyden)= 0.24596E-02
rms(prec ) = 0.29932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
11.2074 10.5096 6.2311 3.1670 2.3138 2.3138 2.0342 1.4984 1.3671 1.1323
1.1323 0.8551 0.7842 0.7842 0.6813 0.6813 0.6122 0.6122 0.5232 0.5232
0.0370 0.1031 0.1173 0.4210 0.3949 0.3949 0.3616 0.1667 0.1721 0.1838
0.2036 0.3372 0.3033 0.3033 0.3035 0.2811 0.2762 0.2385 0.2571 0.2501
0.2501 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.16289805
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402781.43960665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51289998
PAW double counting = 61802.99483875 -60181.70706258
entropy T*S EENTRO = 0.00036409
eigenvalues EBANDS = -2446.70926023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13033120 eV
energy without entropy = -417.13069528 energy(sigma->0) = -417.13045256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6053
total energy-change (2. order) :-0.1071899E-03 (-0.1020964E-05)
number of electron 674.0000009 magnetization 0.0104818
augmentation part 200.1803346 magnetization 0.0087214
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.398904 electrons x Angstroem
Tr[quadrupol] -14399.145208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004655 eV
added-field ion interaction -16.435604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23877E-02 rms(broyden)= 0.23874E-02
rms(prec ) = 0.29641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
13.3755 11.0865 6.2231 3.2098 2.3853 2.3853 1.9539 1.4942 1.3595 1.0942
1.0942 0.9568 0.9568 0.8357 0.6067 0.6067 0.6743 0.6743 0.6115 0.6115
0.0322 0.4492 0.4492 0.1058 0.1143 0.4004 0.3426 0.3426 0.1667 0.1729
0.1838 0.2016 0.2148 0.3242 0.2988 0.2988 0.3019 0.2759 0.2656 0.2553
0.2437 0.2437 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.21201165
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402782.19667582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51247002
PAW double counting = 61802.95795128 -60181.67031206
entropy T*S EENTRO = 0.00036082
eigenvalues EBANDS = -2447.00084168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13043839 eV
energy without entropy = -417.13079921 energy(sigma->0) = -417.13055866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5749
total energy-change (2. order) :-0.9697924E-04 (-0.6479204E-06)
number of electron 674.0000009 magnetization 0.0083854
augmentation part 200.1799327 magnetization 0.0063286
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.401206 electrons x Angstroem
Tr[quadrupol] -14399.109556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004709 eV
added-field ion interaction -17.727500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20656E-02 rms(broyden)= 0.20654E-02
rms(prec ) = 0.24367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4232
15.9798 11.0816 6.1874 3.5792 2.4061 2.1734 2.0026 2.0026 1.5685 1.3273
1.1284 1.1284 0.8417 0.8417 0.7838 0.7838 0.5652 0.5652 0.6214 0.6214
0.6118 0.0314 0.4812 0.0963 0.1131 0.3788 0.3672 0.3672 0.3445 0.1668
0.1727 0.1890 0.1838 0.2022 0.3094 0.2979 0.2979 0.2923 0.2768 0.2643
0.2527 0.2471 0.2471 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.92006205
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402782.79683913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51222173
PAW double counting = 61802.96797082 -60181.68062078
entropy T*S EENTRO = 0.00036432
eigenvalues EBANDS = -2445.10829178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13053537 eV
energy without entropy = -417.13089969 energy(sigma->0) = -417.13065681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5886
total energy-change (2. order) :-0.1643301E-03 (-0.5790643E-06)
number of electron 674.0000009 magnetization 0.0032269
augmentation part 200.1796496 magnetization 0.0019456
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.403753 electrons x Angstroem
Tr[quadrupol] -14399.804962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004769 eV
added-field ion interaction -4.588977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17180E-02 rms(broyden)= 0.17177E-02
rms(prec ) = 0.19455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
9.9558 4.9977 3.0117 2.3318 2.1378 1.7800 1.7800 1.6852 1.3750 1.2437
1.0243 1.0243 0.9761 0.0180 0.7294 0.7294 0.6922 0.6167 0.5574 0.5180
0.5180 0.1043 0.1666 0.1793 0.1830 0.1928 0.2133 0.3780 0.3642 0.3410
0.3410 0.3197 0.2437 0.2485 0.2993 0.2601 0.2671 0.2689 0.2784 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.05852479
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402783.33188745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51167131
PAW double counting = 61802.92207983 -60181.63491479
entropy T*S EENTRO = 0.00036520
eigenvalues EBANDS = -2457.71113597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13069970 eV
energy without entropy = -417.13106489 energy(sigma->0) = -417.13082143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6086
total energy-change (2. order) :-0.1689259E-03 (-0.4995359E-06)
number of electron 674.0000009 magnetization 0.0032601
augmentation part 200.1795210 magnetization 0.0028360
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.404477 electrons x Angstroem
Tr[quadrupol] -14400.056589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004786 eV
added-field ion interaction 0.230005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12018E-02 rms(broyden)= 0.12015E-02
rms(prec ) = 0.13442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
10.0117 5.0720 3.4838 2.2899 2.2899 1.7452 1.7452 1.7537 1.3397 1.3397
1.1288 1.1288 0.9374 0.7495 0.7495 0.6847 0.0180 0.6153 0.5795 0.5473
0.5348 0.1230 0.3829 0.3829 0.1667 0.1809 0.1809 0.1804 0.3543 0.2065
0.3368 0.3171 0.3044 0.2953 0.2359 0.2800 0.2766 0.2691 0.2660 0.2490
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87749007
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402783.46182291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51088629
PAW double counting = 61802.83942262 -60181.55177884
entropy T*S EENTRO = 0.00036445
eigenvalues EBANDS = -2462.40002771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13086862 eV
energy without entropy = -417.13123307 energy(sigma->0) = -417.13099011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5282
total energy-change (2. order) :-0.2571555E-04 (-0.4174535E-06)
number of electron 674.0000009 magnetization 0.0030555
augmentation part 200.1792856 magnetization 0.0027832
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.406410 electrons x Angstroem
Tr[quadrupol] -14400.201813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004832 eV
added-field ion interaction 2.656243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11130E-02 rms(broyden)= 0.11126E-02
rms(prec ) = 0.12172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
10.2085 5.1577 3.9030 2.2928 2.2928 1.8811 1.6677 1.6677 1.4165 1.4165
1.2017 1.0982 0.9384 0.8217 0.7232 0.6815 0.6815 0.0132 0.6199 0.5464
0.5358 0.4322 0.1300 0.3830 0.3677 0.1668 0.1760 0.1760 0.1833 0.3481
0.3390 0.2067 0.3152 0.3025 0.2916 0.2359 0.2457 0.2457 0.2553 0.2678
0.2678 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30368166
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402783.89587883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51052101
PAW double counting = 61802.75023200 -60181.46215672
entropy T*S EENTRO = 0.00036206
eigenvalues EBANDS = -2464.39225291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13089434 eV
energy without entropy = -417.13125640 energy(sigma->0) = -417.13101503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4157
total energy-change (2. order) : 0.7034643E-05 (-0.1378702E-06)
number of electron 674.0000009 magnetization 0.0030555
augmentation part 200.1792856 magnetization 0.0027832
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.406978 electrons x Angstroem
Tr[quadrupol] -14400.272588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004846 eV
added-field ion interaction 3.874218 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52164355
Ewald energy TEWEN = 352797.10396408
-Hartree energ DENC = -402784.06516441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51036381
PAW double counting = 61802.70168040 -60181.41322373
entropy T*S EENTRO = 0.00036434
eigenvalues EBANDS = -2465.44114866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13088730 eV
energy without entropy = -417.13125165 energy(sigma->0) = -417.13100875
--------------------------------------------------------------------------------------------------------
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 -73.7252 2 -73.7107 3 -73.7240 4 -73.7174 5 -73.7286
6 -73.7248 7 -73.7269 8 -73.7241 9 -73.7208 10 -73.7151
11 -73.7199 12 -73.7096 13 -73.7180 14 -73.7006 15 -73.7268
16 -73.7229 17 -74.2337 18 -74.2506 19 -74.2406 20 -74.2348
21 -74.2251 22 -74.2408 23 -74.2413 24 -74.2563 25 -74.2443
26 -74.2375 27 -74.2319 28 -74.2327 29 -74.2413 30 -74.2384
31 -74.2308 32 -74.2563 33 -74.2960 34 -74.2284 35 -74.2648
36 -74.2413 37 -74.2165 38 -74.2229 39 -74.2323 40 -74.2225
41 -74.2485 42 -74.2364 43 -74.2458 44 -74.2427 45 -74.2295
46 -74.2393 47 -74.2506 48 -74.2254 49 -73.9258 50 -73.6736
51 -73.7454 52 -73.6937 53 -73.7516 54 -73.7169 55 -73.7434
56 -73.7341 57 -73.7104 58 -73.7293 59 -73.7228 60 -73.7237
61 -73.7531 62 -73.7447 63 -73.7260 64 -73.7256 65 -40.8003
66 -40.4094 67 -39.6252 68 -39.8412 69 -77.4150 70 -76.1203
71 -77.3685 72 -77.3030 73 -95.4062
E-fermi : -0.0696 XC(G=0): -5.1461 alpha+bet : -5.3781
Fermi energy: -0.0696050138
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0358 1.00000
2 -21.9072 1.00000
3 -21.6984 1.00000
4 -20.6292 1.00000
5 -11.0905 1.00000
6 -9.6841 1.00000
7 -9.6022 1.00000
8 -8.4966 1.00000
9 -8.3121 1.00000
10 -7.8499 1.00000
11 -7.8444 1.00000
12 -7.8387 1.00000
13 -7.8330 1.00000
14 -7.8302 1.00000
15 -7.8255 1.00000
16 -7.5759 1.00000
17 -7.3652 1.00000
18 -7.2550 1.00000
19 -7.1995 1.00000
20 -7.1498 1.00000
21 -6.9214 1.00000
22 -6.9085 1.00000
23 -6.9045 1.00000
24 -6.8094 1.00000
25 -6.7651 1.00000
26 -6.7641 1.00000
27 -6.7607 1.00000
28 -6.7535 1.00000
29 -6.7434 1.00000
30 -6.7411 1.00000
31 -6.7377 1.00000
32 -6.7318 1.00000
33 -6.5767 1.00000
34 -6.3022 1.00000
35 -6.2998 1.00000
36 -6.2926 1.00000
37 -6.0222 1.00000
38 -6.0079 1.00000
39 -6.0067 1.00000
40 -6.0014 1.00000
41 -5.9959 1.00000
42 -5.9945 1.00000
43 -5.9934 1.00000
44 -5.9884 1.00000
45 -5.9848 1.00000
46 -5.9842 1.00000
47 -5.9831 1.00000
48 -5.9813 1.00000
49 -5.9794 1.00000
50 -5.9781 1.00000
51 -5.9725 1.00000
52 -5.9029 1.00000
53 -5.8901 1.00000
54 -5.8872 1.00000
55 -5.8367 1.00000
56 -5.8330 1.00000
57 -5.8307 1.00000
58 -5.8285 1.00000
59 -5.8253 1.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
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338 -0.0636 0.39909
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341 -0.0043 -0.03453
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k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
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3 -21.6981 1.00000
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290 -0.8940 1.00000
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310 -0.5561 1.00000
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314 -0.4113 1.00000
315 -0.4056 1.00000
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331 -0.2500 1.00000
332 -0.2402 1.00001
333 -0.2377 1.00001
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335 -0.2338 1.00002
336 -0.2299 1.00003
337 -0.2207 1.00008
338 -0.2149 1.00016
339 -0.2105 1.00025
340 -0.1988 1.00079
341 -0.1842 1.00278
342 -0.1721 1.00680
343 -0.1114 0.99857
344 0.0407 -0.00389
345 0.0435 -0.00313
346 0.0471 -0.00234
347 0.0508 -0.00173
348 0.0573 -0.00097
349 0.0718 -0.00024
350 0.0944 -0.00002
351 0.1061 -0.00000
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355 0.3752 -0.00000
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367 0.7588 -0.00000
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370 1.1529 -0.00000
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375 1.6638 0.00000
376 1.7146 0.00000
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378 2.6471 0.00000
379 2.6830 0.00000
380 2.7325 0.00000
381 2.8151 0.00000
382 2.8558 0.00000
383 2.9360 0.00000
384 3.2289 0.00000
385 3.2310 0.00000
386 3.2401 0.00000
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388 3.7109 0.00000
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390 3.8689 0.00000
391 3.9194 0.00000
392 3.9463 0.00000
393 3.9525 0.00000
394 3.9835 0.00000
395 4.0396 0.00000
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398 4.1936 0.00000
399 4.2587 0.00000
400 4.5774 0.00000
401 4.5846 0.00000
402 4.5980 0.00000
403 4.8300 0.00000
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405 4.8858 0.00000
406 4.9215 0.00000
407 5.0198 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.637 0.000 0.000 -0.012 0.000 -6.736 0.000 0.000
0.000 -6.519 -0.001 0.000 -0.011 0.000 -6.621 -0.001
0.000 -0.001 -6.511 0.001 0.000 0.000 -0.001 -6.614
-0.012 0.000 0.001 -6.521 0.000 -0.012 0.000 0.001
0.000 -0.011 0.000 0.000 -6.637 0.000 -0.011 0.000
-6.736 0.000 0.000 -0.012 0.000 -6.818 0.000 0.000
0.000 -6.621 -0.001 0.000 -0.011 0.000 -6.707 -0.001
0.000 -0.001 -6.614 0.001 0.000 0.000 -0.001 -6.699
-0.012 0.000 0.001 -6.622 0.000 -0.011 0.000 0.001
0.000 -0.011 0.000 0.000 -6.736 0.000 -0.011 0.000
-0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.000 -0.054 -0.000 0.000 0.000 0.000 -0.053
-0.000 -0.002 0.000 0.000 0.001 -0.000 -0.001 0.000
0.000 -0.000 -0.006 -0.000 0.000 0.000 -0.000 -0.006
0.000 0.000 0.000 -0.002 -0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 0.000
0.000 -0.000 -0.005 -0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.637 0.000 0.000 -0.012 0.000 -6.736 0.000 0.000
0.000 -6.519 -0.001 0.000 -0.011 0.000 -6.621 -0.001
0.000 -0.001 -6.511 0.001 0.000 0.000 -0.001 -6.614
-0.012 0.000 0.001 -6.521 0.000 -0.012 0.000 0.001
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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) -37.71608
E6 (eV) : -19.9413
E8 (eV) : -17.7748
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388494.87373387737.89784************ -414.82576 -52.51213 54.58921
Hartree398768.11699398158.07165************ -254.71829 -33.10608 88.89945
E(xc) -2990.58407 -2991.05105 -3010.37475 -0.57974 -0.06512 -0.14645
Local ************************805379.39254 646.73480 88.39264 -140.42088
n-local 307.36401 308.00798 244.79628 -0.83287 -0.64589 -1.03481
augment 3335.99010 3335.91013 3451.55303 0.89607 -0.32273 -0.58762
Kinetic 9846.05309 9852.18727 10186.56208 23.20402 -3.61363 -2.40813
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68954 -39.63211 -26.67466 0.02380 0.01308 -0.02304
-------------------------------------------------------------------------------------
Total -66.41605 -65.83248 2.92120 -0.09797 -1.85985 -1.13226
in kB -34.40730 -34.10498 1.51335 -0.05075 -0.96351 -0.58658
external pressure = -22.33 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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-.506E+02 -.790E+02 -.295E+03 0.540E+02 0.849E+02 0.294E+03 -.375E+01 -.622E+01 0.101E+01 -.338E-03 -.970E-03 0.271E-02
-.444E+02 0.213E+02 -.302E+03 0.518E+02 -.236E+02 0.303E+03 -.760E+01 0.233E+01 -.321E+00 0.111E-02 -.431E-03 0.260E-02
0.158E+02 -.941E+02 -.307E+03 -.159E+02 0.102E+03 0.307E+03 -.442E-01 -.811E+01 0.730E-01 0.644E-03 -.526E-03 0.185E-02
0.231E+01 -.673E+00 -.176E+04 -.415E+02 -.165E+01 0.177E+04 0.392E+02 0.245E+01 -.107E+01 -.327E-03 -.339E-02 0.197E-01
0.169E+03 0.139E+02 -.184E+04 -.206E+03 -.412E+02 0.184E+04 0.368E+02 0.272E+02 -.152E+01 0.533E-02 -.202E-02 0.115E-01
-.303E+03 0.672E+02 -.154E+04 0.349E+03 -.712E+02 0.153E+04 -.462E+02 0.443E+01 0.158E+02 -.161E-01 0.795E-03 0.119E-01
0.155E+03 -.213E+03 -.156E+04 -.185E+03 0.252E+03 0.156E+04 0.307E+02 -.393E+02 -.691E+00 0.979E-02 -.141E-01 0.517E-02
0.639E+02 0.208E+03 -.162E+04 -.682E+02 -.216E+03 0.162E+04 0.357E+01 0.740E+01 -.337E+01 0.884E-03 0.273E-02 0.372E-02
-----------------------------------------------------------------------------------------------
-.477E+02 0.352E+01 -.826E+01 0.114E-12 0.483E-12 0.955E-11 0.477E+02 -.350E+01 0.830E+01 0.435E-03 -.172E-01 -.384E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00694 6.36853 0.02009 0.006985 0.003172 -0.013707
9.62258 8.76877 0.01199 0.005640 -0.006306 0.001770
8.23903 6.36969 0.02090 -0.004665 -0.006459 -0.036359
6.85023 8.76966 0.01923 -0.001454 0.002263 -0.021986
12.39406 3.96665 0.02265 0.001741 -0.001543 -0.010962
11.01084 1.56536 0.02931 -0.001366 -0.002543 -0.023207
9.62413 3.96727 0.02197 -0.000028 -0.007943 -0.026398
2.69690 1.56896 0.02461 -0.003915 -0.002824 0.004510
15.16470 8.76872 0.02211 -0.004007 -0.003845 -0.020597
13.77639 6.36826 0.01668 0.003582 -0.000002 -0.014193
12.39310 8.76702 0.01856 0.000707 -0.003063 -0.005279
5.46414 6.36951 0.01560 -0.008879 -0.007435 -0.036550
8.23680 1.56349 0.02505 -0.005257 -0.007530 -0.017469
6.85207 3.96518 0.01687 -0.004374 -0.003038 -0.013984
5.46311 1.56547 0.02748 0.013011 0.001778 0.007382
4.07801 3.96466 0.02417 0.003875 0.001846 -0.009527
12.39312 7.16425 2.31564 0.012435 0.002519 -0.003957
11.00981 4.76386 2.31642 0.030695 -0.009251 -0.042902
9.62626 7.16640 2.31517 0.000744 0.006436 -0.039399
13.78114 4.76309 2.31492 0.007843 0.007065 -0.024508
11.01037 9.56408 2.31796 0.006122 -0.000414 -0.000769
4.09120 2.36858 2.33699 0.000057 0.008165 -0.017627
8.24272 9.56889 2.31127 0.001164 0.033267 -0.031463
12.40546 2.36536 2.32380 0.015951 0.009792 -0.003628
8.24097 4.76034 2.30906 -0.007966 0.011181 -0.050195
6.85208 7.16577 2.30355 -0.008413 0.005862 -0.042823
5.46860 4.76172 2.30642 -0.005702 0.003969 -0.020086
15.16401 7.16360 2.30716 0.001493 0.001121 -0.022351
9.62473 2.36249 2.31693 0.005442 -0.005684 -0.025401
13.77813 9.56636 2.32146 0.003270 -0.008045 -0.011852
6.85207 2.36444 2.32149 -0.005112 0.006850 -0.008475
16.55341 9.56820 2.31971 0.006753 -0.002430 -0.013478
5.47571 3.16637 4.59165 -0.003580 0.014657 0.038787
4.07703 5.56171 4.55032 0.001038 0.009013 0.043045
2.70090 3.16122 4.58929 0.032800 0.017313 0.043422
12.39082 5.55721 4.57030 0.027881 -0.000436 0.016249
6.84846 0.76096 4.58484 0.012603 0.001140 0.008498
11.01005 7.96239 4.57710 -0.000406 0.010609 0.022060
4.08108 0.76182 4.58184 0.018162 0.035467 0.025603
13.78243 7.97002 4.56815 0.003727 0.001913 0.017191
9.63273 5.55703 4.56389 0.004276 0.037413 -0.034636
8.24933 3.15134 4.56342 -0.004250 0.025989 -0.047635
6.86080 5.57000 4.53742 0.016336 0.012975 -0.001826
11.02218 3.14890 4.56839 0.019432 -0.003504 -0.012392
8.23697 7.98407 4.55200 0.002377 0.009346 -0.006596
1.31469 0.76634 4.58315 -0.003703 0.023448 0.003430
5.46599 7.98001 4.55590 0.012864 -0.010760 -0.000095
9.62817 0.76263 4.58163 -0.008475 0.007167 0.007836
6.84303 3.96163 6.80759 0.035477 -0.022444 0.076217
5.45660 1.54102 6.89287 0.030442 0.060380 -0.022308
4.04866 3.97319 6.87660 0.062659 0.042738 0.044251
8.24061 1.54759 6.87935 0.004677 0.036171 -0.035369
5.47058 6.39641 6.79496 0.014495 -0.010061 0.011407
15.16545 8.76513 6.88682 -0.003233 0.020810 -0.039127
13.76304 6.37654 6.84496 0.051822 -0.004785 0.005957
12.39246 8.75990 6.88682 0.027598 0.031385 -0.019397
2.69200 1.55576 6.89386 0.007973 0.020912 -0.010887
12.39172 3.95915 6.88727 0.013625 0.011544 -0.044947
11.01380 1.55417 6.89056 -0.011262 0.023212 -0.026670
9.66126 3.95358 6.83697 -0.000678 0.042226 -0.075334
9.63040 8.77211 6.88608 -0.013466 -0.006673 -0.044693
8.27460 6.41006 6.80656 -0.026582 -0.043057 0.027994
6.85599 8.77424 6.88318 0.019254 -0.006820 -0.061881
11.01768 6.36308 6.88731 -0.021695 0.021895 -0.060921
8.19868 3.81032 9.25637 -0.030287 0.018102 -0.229638
8.03308 5.32073 8.91509 -0.389630 -0.326424 -0.095636
5.55508 4.74453 9.41466 -0.249803 0.085244 -0.024624
4.63882 5.98650 9.36207 -0.128578 -0.040153 -0.054751
7.50383 4.47840 9.05773 -0.005125 0.130382 0.051190
4.60475 5.00770 9.37520 0.249827 -0.202009 0.188352
8.77945 3.87735 11.23182 0.250401 0.416730 0.202736
6.59714 5.12687 11.73214 0.655896 0.046295 -0.043101
7.42585 3.93572 11.74636 -0.741261 -0.564278 0.753708
-----------------------------------------------------------------------------------
total drift: -0.000124 0.001282 -0.001592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8469639635 eV
energy without entropy= -454.8473283057 energy(sigma->0) = -454.84708541
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.202 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.204 7.792
15 0.375 0.215 7.201 7.791
16 0.376 0.214 7.202 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.838
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.198 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.199 7.839
27 0.366 0.274 7.199 7.839
28 0.365 0.273 7.198 7.837
29 0.366 0.274 7.198 7.838
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.274 7.196 7.835
33 0.367 0.277 7.187 7.832
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.193 7.833
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.200 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.274 7.198 7.840
42 0.367 0.275 7.199 7.841
43 0.368 0.276 7.200 7.843
44 0.367 0.275 7.199 7.840
45 0.367 0.274 7.202 7.842
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.197 7.839
48 0.365 0.273 7.199 7.838
49 0.360 0.228 7.200 7.788
50 0.374 0.211 7.210 7.795
51 0.361 0.211 7.206 7.778
52 0.375 0.213 7.209 7.797
53 0.376 0.218 7.218 7.812
54 0.375 0.215 7.203 7.793
55 0.377 0.217 7.206 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.216 7.203 7.794
59 0.376 0.215 7.202 7.793
60 0.377 0.217 7.218 7.812
61 0.377 0.218 7.199 7.794
62 0.383 0.222 7.220 7.825
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.203 7.795
65 1.157 0.637 0.355 2.149
66 1.131 0.617 0.334 2.082
67 1.163 0.643 0.345 2.151
68 1.175 0.629 0.349 2.153
69 0.148 0.639 0.000 0.787
70 0.148 0.637 0.000 0.785
71 0.155 0.624 0.000 0.779
72 0.156 0.621 0.000 0.777
73 0.522 0.694 0.113 1.330
--------------------------------------------------
tot 29.45 21.39 462.37 513.21
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): 6715.302
User time (sec): 5366.261
System time (sec): 1349.042
Elapsed time (sec): 6719.888
Maximum memory used (kb): 214724.
Average memory used (kb): N/A
Minor page faults: 421900
Major page faults: 8
Voluntary context switches: 3609