./iterations/neb0_image04_iter43_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 03:12:01
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 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 2 2.77 5 2.77 11 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.79 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 10 2.77 16 2.77 20 2.79 18 2.80
24 2.80
6 0.911 0.162 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80
29 2.80
8 0.160 0.163 0.001- 6 2.77 4 2.77 2 2.77 16 2.77 5 2.77 15 2.77 22 2.80 24 2.80
23 2.80
9 0.910 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.79 17 2.80
28 2.80
11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.160 0.663 0.001- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 27 2.80 28 2.80
26 2.80
13 0.660 0.163 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 3 2.77 15 2.77 16 2.77 27 2.79 25 2.80
31 2.80
15 0.410 0.162 0.001- 2 2.77 11 2.77 13 2.77 16 2.77 8 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.160 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.77 10 2.78 20 2.79 22 2.80
27 2.80
17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 19 2.77 20 2.77 18 2.77
28 2.78 10 2.80 1 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 19 2.77 20 2.77 17 2.77 44 2.78
24 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.75 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 18 2.77 22 2.77
24 2.78 5 2.79 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.76 19 2.77 23 2.77 38 2.77 37 2.77 17 2.77 22 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 24 2.77 31 2.77 39 2.77 27 2.77
20 2.77 15 2.79 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.77 19 2.77 21 2.77 24 2.77 22 2.77 45 2.77 46 2.77 32 2.77
26 2.77 4 2.79 2 2.80 8 2.80
24 0.994 0.245 0.080- 35 2.75 29 2.77 23 2.77 22 2.77 46 2.77 44 2.78 20 2.78 18 2.78
32 2.78 6 2.79 5 2.80 8 2.80
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77
29 2.78 14 2.80 3 2.80 7 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.77
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.75 43 2.77 33 2.77 26 2.77 28 2.77 25 2.77 31 2.77 22 2.77
20 2.77 14 2.79 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78
47 2.78 9 2.80 12 2.80 10 2.80
29 0.744 0.245 0.080- 42 2.76 44 2.77 24 2.77 18 2.77 30 2.77 31 2.77 48 2.77 25 2.78
32 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 31 2.77 29 2.77 17 2.77 21 2.77 32 2.77
28 2.78 9 2.79 11 2.80 13 2.80
31 0.494 0.246 0.080- 33 2.75 37 2.77 30 2.77 42 2.77 27 2.77 22 2.77 21 2.77 29 2.77
25 2.77 13 2.80 14 2.80 15 2.80
32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.158- 31 2.75 51 2.76 37 2.76 22 2.77 43 2.77 27 2.77 39 2.77 34 2.78
42 2.78 35 2.79 49 2.79 50 2.82
34 0.077 0.578 0.157- 28 2.75 27 2.75 20 2.75 47 2.77 36 2.77 35 2.78 33 2.78 43 2.78
40 2.78 51 2.79 55 2.80 53 2.81
35 0.077 0.328 0.157- 51 2.74 24 2.75 22 2.76 44 2.76 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.82
36 0.827 0.578 0.157- 18 2.75 41 2.76 20 2.77 55 2.77 17 2.77 44 2.77 35 2.77 38 2.77
34 2.77 40 2.79 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 39 2.78
38 2.78 50 2.80 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 33 2.77 35 2.77 22 2.77 38 2.77 46 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.79 56 2.81 54 2.81
41 0.578 0.578 0.158- 25 2.76 42 2.76 36 2.76 18 2.76 44 2.77 43 2.77 38 2.77 45 2.78
62 2.78 19 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.76 48 2.77 37 2.77 31 2.77 25 2.77 43 2.78
33 2.78 49 2.78 52 2.82 60 2.82
43 0.328 0.578 0.158- 25 2.76 47 2.76 27 2.77 26 2.77 33 2.77 41 2.77 42 2.78 34 2.78
45 2.78 62 2.79 53 2.79 49 2.81
44 0.827 0.328 0.158- 42 2.75 35 2.76 48 2.77 29 2.77 41 2.77 36 2.77 46 2.77 24 2.78
18 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.829 0.158- 26 2.76 19 2.76 46 2.77 39 2.77 23 2.77 38 2.77 47 2.77 41 2.78
43 2.78 62 2.79 61 2.80 63 2.81
46 0.077 0.078 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 24 2.77 44 2.77 39 2.78
47 2.78 57 2.79 59 2.81 63 2.81
47 0.078 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 53 2.78 46 2.78 26 2.78 28 2.78
48 2.78 63 2.79 32 2.79 54 2.79
48 0.828 0.078 0.158- 32 2.76 46 2.76 44 2.77 40 2.77 42 2.77 30 2.77 37 2.77 29 2.77
47 2.78 59 2.80 54 2.81 52 2.81
49 0.414 0.408 0.237- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.79 33 2.79 62 2.80 43 2.81
51 2.82
50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81
49 2.82
52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 37 2.81 48 2.81
42 2.82
53 0.162 0.659 0.237- 68 2.73 47 2.78 49 2.79 62 2.79 43 2.79 55 2.80 54 2.80 63 2.80
51 2.80 34 2.81
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.81
40 2.81
55 0.908 0.661 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.80 53 2.80
51 2.81
56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.80
40 2.81
57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.82
59 0.911 0.161 0.237- 58 2.77 52 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 44 2.82 42 2.82
41 2.83
61 0.411 0.911 0.237- 62 2.76 50 2.77 63 2.77 56 2.77 64 2.77 57 2.77 45 2.80 38 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.30 64 2.75 61 2.76 60 2.78 63 2.78 41 2.78 53 2.79 43 2.79
45 2.79 49 2.80
63 0.161 0.911 0.237- 57 2.75 61 2.77 59 2.77 62 2.78 54 2.79 47 2.79 53 2.80 45 2.81
46 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.80 38 2.81
36 2.81
65 0.596 0.344 0.326- 71 1.02 66 2.17
66 0.453 0.559 0.308- 69 1.05 65 2.17 62 2.30
67 0.243 0.505 0.329- 70 1.00 68 1.58
68 0.113 0.657 0.329- 70 0.99 67 1.58 53 2.73
69 0.428 0.591 0.342- 66 1.05
70 0.155 0.568 0.312- 68 0.99 67 1.00
71 0.597 0.344 0.362- 65 1.02
72 0.345 0.451 0.381-
73 0.461 0.479 0.380-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660230520 0.662621650 0.001073440
0.410374680 0.912753280 0.000898990
0.410441770 0.662736880 0.001246950
0.160323090 0.912651850 0.001340680
0.910225130 0.412553220 0.001135580
0.910572890 0.162459050 0.001231350
0.660398690 0.412699210 0.001165240
0.160323230 0.162593420 0.000855310
0.910434480 0.912684100 0.001486650
0.910114540 0.662795920 0.001079630
0.660185860 0.912707220 0.001130760
0.160463960 0.662648510 0.001200440
0.660384290 0.162577990 0.001166730
0.410570960 0.412579040 0.001319960
0.410435360 0.162479890 0.001148520
0.160435730 0.412508120 0.001081090
0.743704720 0.745647000 0.080025880
0.743582310 0.495477330 0.080218640
0.493628250 0.745891410 0.080105670
0.993727350 0.495637440 0.079782730
0.493842410 0.995502450 0.080162050
0.243976890 0.245391260 0.079922860
0.244100900 0.995523140 0.079987780
0.994068700 0.245085030 0.080078700
0.493746370 0.495764290 0.080310590
0.243779090 0.745399030 0.080422870
0.243947610 0.495540840 0.080071730
0.994201960 0.745366070 0.080306950
0.744199240 0.245275820 0.080149360
0.743791010 0.995553390 0.080249910
0.493982130 0.245505910 0.080212810
0.994557410 0.994393960 0.080705770
0.328237350 0.327772190 0.157586040
0.077178910 0.577746210 0.157194050
0.076593150 0.327611740 0.157248010
0.826973840 0.577756190 0.157469660
0.577720320 0.078581450 0.157917550
0.577498240 0.828141080 0.157808490
0.327327410 0.078308380 0.157757650
0.827056510 0.828976320 0.157741120
0.577650350 0.577783790 0.157990920
0.578652510 0.327995710 0.157943410
0.327722910 0.577748340 0.157874660
0.827101800 0.327907240 0.158067030
0.327336700 0.828616650 0.157783550
0.077294150 0.077773080 0.157875440
0.078426680 0.826485180 0.159008480
0.827787680 0.078087660 0.158046850
0.413804780 0.407930050 0.236630140
0.411744130 0.159662560 0.237049650
0.160534590 0.406746100 0.234841760
0.661509400 0.160443760 0.237565830
0.161920720 0.658535580 0.236849590
0.909934330 0.911510520 0.237393280
0.908215540 0.661475150 0.235594910
0.660324640 0.911328930 0.237042890
0.160979760 0.159459470 0.236944510
0.909966400 0.410500710 0.237026610
0.910816650 0.160681190 0.237251620
0.661500310 0.410203280 0.238182630
0.411218390 0.910516440 0.237008250
0.411861950 0.661171430 0.236392320
0.161355640 0.911347480 0.237316820
0.660554600 0.660689030 0.237112210
0.595866530 0.343930540 0.326436090
0.452957670 0.558927940 0.307755870
0.243125150 0.505169280 0.329185290
0.112791160 0.656702850 0.328995150
0.427728090 0.591161380 0.342112370
0.155337990 0.567859410 0.311825440
0.597272930 0.344287360 0.361552130
0.344868490 0.451074150 0.381258910
0.460664290 0.478709930 0.379868620
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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 0.970587
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 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)
0.66023052 0.66262165 0.00107344
0.41037468 0.91275328 0.00089899
0.41044177 0.66273688 0.00124695
0.16032309 0.91265185 0.00134068
0.91022513 0.41255322 0.00113558
0.91057289 0.16245905 0.00123135
0.66039869 0.41269921 0.00116524
0.16032323 0.16259342 0.00085531
0.91043448 0.91268410 0.00148665
0.91011454 0.66279592 0.00107963
0.66018586 0.91270722 0.00113076
0.16046396 0.66264851 0.00120044
0.66038429 0.16257799 0.00116673
0.41057096 0.41257904 0.00131996
0.41043536 0.16247989 0.00114852
0.16043573 0.41250812 0.00108109
0.74370472 0.74564700 0.08002588
0.74358231 0.49547733 0.08021864
0.49362825 0.74589141 0.08010567
0.99372735 0.49563744 0.07978273
0.49384241 0.99550245 0.08016205
0.24397689 0.24539126 0.07992286
0.24410090 0.99552314 0.07998778
0.99406870 0.24508503 0.08007870
0.49374637 0.49576429 0.08031059
0.24377909 0.74539903 0.08042287
0.24394761 0.49554084 0.08007173
0.99420196 0.74536607 0.08030695
0.74419924 0.24527582 0.08014936
0.74379101 0.99555339 0.08024991
0.49398213 0.24550591 0.08021281
0.99455741 0.99439396 0.08070577
0.32823735 0.32777219 0.15758604
0.07717891 0.57774621 0.15719405
0.07659315 0.32761174 0.15724801
0.82697384 0.57775619 0.15746966
0.57772032 0.07858145 0.15791755
0.57749824 0.82814108 0.15780849
0.32732741 0.07830838 0.15775765
0.82705651 0.82897632 0.15774112
0.57765035 0.57778379 0.15799092
0.57865251 0.32799571 0.15794341
0.32772291 0.57774834 0.15787466
0.82710180 0.32790724 0.15806703
0.32733670 0.82861665 0.15778355
0.07729415 0.07777308 0.15787544
0.07842668 0.82648518 0.15900848
0.82778768 0.07808766 0.15804685
0.41380478 0.40793005 0.23663014
0.41174413 0.15966256 0.23704965
0.16053459 0.40674610 0.23484176
0.66150940 0.16044376 0.23756583
0.16192072 0.65853558 0.23684959
0.90993433 0.91151052 0.23739328
0.90821554 0.66147515 0.23559491
0.66032464 0.91132893 0.23704289
0.16097976 0.15945947 0.23694451
0.90996640 0.41050071 0.23702661
0.91081665 0.16068119 0.23725162
0.66150031 0.41020328 0.23818263
0.41121839 0.91051644 0.23700825
0.41186195 0.66117143 0.23639232
0.16135564 0.91134748 0.23731682
0.66055460 0.66068903 0.23711221
0.59586653 0.34393054 0.32643609
0.45295767 0.55892794 0.30775587
0.24312515 0.50516928 0.32918529
0.11279116 0.65670285 0.32899515
0.42772809 0.59116138 0.34211237
0.15533799 0.56785941 0.31182544
0.59727293 0.34428736 0.36155213
0.34486849 0.45107415 0.38125891
0.46066429 0.47870993 0.37986862
position of ions in cartesian coordinates (Angst):
10.99311820 6.36218575 0.03118602
9.60958372 8.76383365 0.02611783
8.22437439 6.36329214 0.03622691
6.83672479 8.76285977 0.03894999
12.37854155 3.96114467 0.03299134
10.99601287 1.55985645 0.03577369
9.60955040 3.96254640 0.03385303
2.67881574 1.56114661 0.02484882
15.15331259 8.76316942 0.04319077
13.76452308 6.36385901 0.03136586
12.37895964 8.76339140 0.03285131
5.45240585 6.36244365 0.03487568
8.22285653 1.56099845 0.03389632
6.83906950 3.96139258 0.03834802
5.45115425 1.56005654 0.03336728
4.06545239 3.96071164 0.03140827
12.37883499 7.15935666 2.32494488
10.99067505 4.75734352 2.33054502
9.60761736 7.16170337 2.32726297
13.76489534 4.75888082 2.31788079
10.99369779 9.55835280 2.32890095
4.06526099 2.35613306 2.32195190
8.22495365 9.55855146 2.32383798
12.37975536 2.35319279 2.32647943
8.22236003 4.76009877 2.33321639
6.83483555 7.15697576 2.33647840
5.45162779 4.75795331 2.32627693
15.15451520 7.15665930 2.33311064
9.61053559 2.35502466 2.32853227
13.76513499 9.55884190 2.33145349
6.83767933 2.35723388 2.33037565
16.53892943 9.54770959 2.34469733
5.45612266 3.14711654 4.57825465
4.05838137 5.54725114 4.56686639
2.66527945 3.14557598 4.56843406
12.37133716 5.54734697 4.57487353
6.84073894 0.75450264 4.58788581
10.99342230 7.95142655 4.58471736
4.06314435 0.75188074 4.58324033
13.76487967 7.95944614 4.58276009
9.60726587 5.54761197 4.59001739
8.23368925 3.14926268 4.58863711
6.83614914 5.54727160 4.58663975
10.98773094 3.14841323 4.59222857
8.22254293 7.95599275 4.58399279
1.28808351 0.74674104 4.58666241
5.45108705 7.93552737 4.61957996
9.61047313 0.74976149 4.59164229
6.84915109 3.91675514 6.87467645
5.45004672 1.53300585 6.88686423
4.03460698 3.90538740 6.82271970
8.22349952 1.54050657 6.90186050
5.44575699 6.32295320 6.88105200
15.14126179 8.75190125 6.89684751
13.73614744 6.35117759 6.84460052
12.37285780 8.75015770 6.88666783
2.66872173 1.53105587 6.88380966
12.36429505 3.94143742 6.88619486
10.98885993 1.54278626 6.89273194
9.60792788 3.93858164 6.91978003
9.60653804 8.74235655 6.88566146
8.23144179 6.34826141 6.86776720
6.84094186 8.75033581 6.89462616
10.98599786 6.34362963 6.88868175
8.51287326 3.30226153 9.48375596
8.12028431 5.36656684 8.94105050
5.49588403 4.85040112 9.56362685
4.89090289 6.30535618 9.55810282
8.01925094 5.67605738 9.93918971
4.87011621 5.45232268 9.05928133
8.53044389 3.30568755 10.50396164
6.32402854 4.33100478 11.07649114
7.76104239 4.59635072 11.03609986
--------------------------------------------------------------------------------------------------------
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 4598 (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 : 9008
total energy-change (2. order) : 0.4229881E+04 (-0.2539419E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14317.053310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010789 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312689
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405403.32303701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41402593
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00436725
eigenvalues EBANDS = 2472.00425501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.88070011 eV
energy without entropy = 4229.87633286 energy(sigma->0) = 4229.87924436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4335013E+04 (-0.3931907E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14317.053310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010789 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312689
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405403.32303701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41402593
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00128152
eigenvalues EBANDS = -1863.00344257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.13264623 eV
energy without entropy = -105.13136471 energy(sigma->0) = -105.13221906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3213141E+03 (-0.3008635E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14317.053310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010789 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312689
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405403.32303701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41402593
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00526805
eigenvalues EBANDS = -2184.32411462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.44676872 eV
energy without entropy = -426.45203676 energy(sigma->0) = -426.44852473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.8473027E+01 (-0.8373093E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14317.053310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010789 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312689
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405403.32303701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41402593
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00985169
eigenvalues EBANDS = -2192.80172539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91979585 eV
energy without entropy = -434.92964754 energy(sigma->0) = -434.92307975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.2926027E+00 (-0.2914009E+00)
number of electron 674.0000010 magnetization 69.7857041
augmentation part 188.6913293 magnetization 54.6278597
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14317.053310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10074E+02 rms(broyden)= 0.10074E+02
rms(prec ) = 0.10140E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312689
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405403.32303701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41402593
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01010669
eigenvalues EBANDS = -2193.09458308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.21239853 eV
energy without entropy = -435.22250523 energy(sigma->0) = -435.21576743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.5697776E+02 (-0.1134870E+02)
number of electron 674.0000011 magnetization 66.4459888
augmentation part 198.5561273 magnetization 48.0589611
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.174900 electrons x Angstroem
Tr[quadrupol] -14307.297839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000895 eV
added-field ion interaction 0.414934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68464E+01 rms(broyden)= 0.68463E+01
rms(prec ) = 0.70513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06637636
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404660.23522813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.64228206
PAW double counting = 52191.68280221 -50482.88008276
entropy T*S EENTRO = 0.00059529
eigenvalues EBANDS = -2797.77742487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.23464149 eV
energy without entropy = -378.23523678 energy(sigma->0) = -378.23483992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10084
total energy-change (2. order) :-0.1426699E+03 (-0.1816756E+02)
number of electron 674.0000010 magnetization 63.5359281
augmentation part 194.1073981 magnetization 52.5174037
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -1.964764 electrons x Angstroem
Tr[quadrupol] -14329.038734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.112935 eV
added-field ion interaction -33.971911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94300E+01 rms(broyden)= 0.94298E+01
rms(prec ) = 0.10789E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8681
1.3971 0.3390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.56749171
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405460.56009386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.59297651
PAW double counting = 57500.76883364 -55838.11182492
entropy T*S EENTRO = 0.00679948
eigenvalues EBANDS = -2045.43479957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.90457865 eV
energy without entropy = -520.91137813 energy(sigma->0) = -520.90684515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10089
total energy-change (2. order) : 0.8804100E+02 (-0.7481189E+01)
number of electron 674.0000011 magnetization 62.0718741
augmentation part 199.7430624 magnetization 49.1169390
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 1.618399 electrons x Angstroem
Tr[quadrupol] -14320.567473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.076627 eV
added-field ion interaction -0.989221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60157E+01 rms(broyden)= 0.60155E+01
rms(prec ) = 0.75357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8259
1.6973 0.5107 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58648962
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404966.37318303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.80450083
PAW double counting = 60650.27977915 -59021.00283213
entropy T*S EENTRO = 0.00750115
eigenvalues EBANDS = -2455.43187361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.86357966 eV
energy without entropy = -432.87108082 energy(sigma->0) = -432.86608005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) :-0.3265752E+02 (-0.4635952E+01)
number of electron 674.0000010 magnetization 59.8421006
augmentation part 199.4189174 magnetization 47.2887881
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -2.381521 electrons x Angstroem
Tr[quadrupol] -14312.762839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.165927 eV
added-field ion interaction -12.755520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74008E+01 rms(broyden)= 0.74005E+01
rms(prec ) = 0.10335E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8234
2.1344 0.7246 0.3072 0.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.73089099
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404743.24427113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.63564265
PAW double counting = 61544.91557248 -59923.71145033
entropy T*S EENTRO = 0.00809527
eigenvalues EBANDS = -2691.12161551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.52109723 eV
energy without entropy = -465.52919250 energy(sigma->0) = -465.52379565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) : 0.6451408E+02 (-0.4828082E+01)
number of electron 674.0000011 magnetization 57.9103517
augmentation part 201.4518016 magnetization 39.3218248
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.331661 electrons x Angstroem
Tr[quadrupol] -14320.134138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051880 eV
added-field ion interaction 11.105619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47710E+01 rms(broyden)= 0.47707E+01
rms(prec ) = 0.56439E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7506
2.3096 0.7559 0.2910 0.2910 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.70607696
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404906.30122474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.04503214
PAW double counting = 62578.61517849 -60966.38825314
entropy T*S EENTRO = 0.00794112
eigenvalues EBANDS = -2480.95780221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.00701302 eV
energy without entropy = -401.01495414 energy(sigma->0) = -401.00966006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9606
total energy-change (2. order) : 0.2460694E+02 (-0.8335706E+00)
number of electron 674.0000011 magnetization 57.0557075
augmentation part 201.4571671 magnetization 41.3138098
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.302631 electrons x Angstroem
Tr[quadrupol] -14320.491670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002679 eV
added-field ion interaction 2.523841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25226E+01 rms(broyden)= 0.25225E+01
rms(prec ) = 0.27500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.0213 0.7608 0.7608 0.2924 0.2924 0.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.17349916
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404955.42934451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.09490831
PAW double counting = 63193.79852217 -61585.73673487
entropy T*S EENTRO = 0.01633008
eigenvalues EBANDS = -2394.58329296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.40007428 eV
energy without entropy = -376.41640436 energy(sigma->0) = -376.40551764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) : 0.3014180E+00 (-0.7147425E+00)
number of electron 674.0000011 magnetization 55.9770710
augmentation part 201.2381559 magnetization 39.9008021
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.278365 electrons x Angstroem
Tr[quadrupol] -14318.308200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002267 eV
added-field ion interaction -1.000685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20082E+01 rms(broyden)= 0.20081E+01
rms(prec ) = 0.23818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6774
1.9797 0.7860 0.7860 0.5357 0.2735 0.2735 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64938545
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404913.11606673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.19310783
PAW double counting = 62398.46355512 -60779.94450545
entropy T*S EENTRO = -0.00720996
eigenvalues EBANDS = -2443.60296084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.09865623 eV
energy without entropy = -376.09144627 energy(sigma->0) = -376.09625291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10050
total energy-change (2. order) :-0.8498610E+00 (-0.2454262E+00)
number of electron 674.0000011 magnetization 54.4689503
augmentation part 200.9828604 magnetization 38.6371758
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.110669 electrons x Angstroem
Tr[quadrupol] -14318.512477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000358 eV
added-field ion interaction 0.592750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13599E+01 rms(broyden)= 0.13598E+01
rms(prec ) = 0.14592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6702
2.0270 0.8590 0.8590 0.7184 0.2862 0.2862 0.1073 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24472938
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404933.57249295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.81574981
PAW double counting = 62401.30791605 -60781.86656117
entropy T*S EENTRO = -0.00709358
eigenvalues EBANDS = -2424.13680315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.94851727 eV
energy without entropy = -376.94142368 energy(sigma->0) = -376.94615274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10218
total energy-change (2. order) :-0.3020231E+01 (-0.1213550E+00)
number of electron 674.0000011 magnetization 52.3026691
augmentation part 200.7932886 magnetization 35.7318340
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.103252 electrons x Angstroem
Tr[quadrupol] -14319.387175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction -1.169153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12074E+01 rms(broyden)= 0.12073E+01
rms(prec ) = 0.13635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6528
2.0290 0.9789 0.9789 0.6640 0.3289 0.2814 0.2814 0.1073 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.48287308
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404973.47478105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.24019195
PAW double counting = 62551.51482474 -60932.85850852
entropy T*S EENTRO = -0.00398095
eigenvalues EBANDS = -2382.13540614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.96874854 eV
energy without entropy = -379.96476759 energy(sigma->0) = -379.96742155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10765
total energy-change (2. order) :-0.5743084E+01 (-0.1568824E+00)
number of electron 674.0000011 magnetization 49.8758078
augmentation part 200.5627559 magnetization 33.6772232
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.187742 electrons x Angstroem
Tr[quadrupol] -14320.132221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001031 eV
added-field ion interaction -3.246164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12943E+01 rms(broyden)= 0.12943E+01
rms(prec ) = 0.16118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
1.9789 1.1956 1.1956 0.6905 0.5300 0.5300 0.2802 0.2802 0.1073 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.40514221
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405014.15268656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66960643
PAW double counting = 62503.72642124 -60883.34375839
entropy T*S EENTRO = -0.00198299
eigenvalues EBANDS = -2344.28061301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.71183272 eV
energy without entropy = -385.70984973 energy(sigma->0) = -385.71117172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11268
total energy-change (2. order) :-0.4370089E+01 (-0.2125316E+00)
number of electron 674.0000011 magnetization 46.9141622
augmentation part 200.2220313 magnetization 31.5670368
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.096672 electrons x Angstroem
Tr[quadrupol] -14320.827837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction -1.959955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94987E+00 rms(broyden)= 0.94984E+00
rms(prec ) = 0.11092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
1.7467 1.5161 1.5161 0.9500 0.5702 0.5702 0.2814 0.2814 0.1073 0.2557
0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69210952
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405043.00177986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.01913132
PAW double counting = 62360.12175164 -60737.17349798
entropy T*S EENTRO = 0.00437600
eigenvalues EBANDS = -2321.01005074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.08192176 eV
energy without entropy = -390.08629776 energy(sigma->0) = -390.08338042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.4597950E+01 (-0.1226305E+00)
number of electron 674.0000011 magnetization 45.5409122
augmentation part 200.0736489 magnetization 30.8793905
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.023847 electrons x Angstroem
Tr[quadrupol] -14321.460670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.270023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67535E+00 rms(broyden)= 0.67532E+00
rms(prec ) = 0.68891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
1.7368 1.7368 1.4515 0.9195 0.5369 0.5369 0.4679 0.1073 0.2801 0.2801
0.2508 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92234455
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405064.25876683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.65364515
PAW double counting = 62278.61769716 -60654.24296828
entropy T*S EENTRO = 0.00216460
eigenvalues EBANDS = -2304.64002673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.67987203 eV
energy without entropy = -394.68203663 energy(sigma->0) = -394.68059356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) :-0.1796577E+01 (-0.2857052E-01)
number of electron 674.0000011 magnetization 42.2863908
augmentation part 200.0609394 magnetization 27.9636806
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.044940 electrons x Angstroem
Tr[quadrupol] -14321.606712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 0.240701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62861E+00 rms(broyden)= 0.62861E+00
rms(prec ) = 0.64098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7392
2.0557 2.0557 1.1452 0.7160 0.7160 0.7445 0.7445 0.1073 0.2804 0.2804
0.3190 0.2427 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89297966
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405066.92519496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.32070954
PAW double counting = 62277.58677458 -60653.27475892
entropy T*S EENTRO = -0.00213824
eigenvalues EBANDS = -2302.34085914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.47644914 eV
energy without entropy = -396.47431090 energy(sigma->0) = -396.47573639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11494
total energy-change (2. order) :-0.2908677E+01 (-0.7942090E-01)
number of electron 674.0000011 magnetization 39.2742523
augmentation part 200.1296007 magnetization 26.1293643
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.056926 electrons x Angstroem
Tr[quadrupol] -14321.669863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 0.135052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62886E+00 rms(broyden)= 0.62886E+00
rms(prec ) = 0.64707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7596
2.5051 2.1233 0.9516 0.9516 0.8426 0.7450 0.7450 0.1073 0.3900 0.2807
0.2807 0.2780 0.2018 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78729520
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405062.97079558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.44669624
PAW double counting = 62264.54029413 -60640.45911489
entropy T*S EENTRO = -0.01129636
eigenvalues EBANDS = -2306.98424309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.38512600 eV
energy without entropy = -399.37382964 energy(sigma->0) = -399.38136054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11643
total energy-change (2. order) :-0.2001601E+01 (-0.7245405E-01)
number of electron 674.0000011 magnetization 36.9959061
augmentation part 200.1791399 magnetization 25.0145409
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.029381 electrons x Angstroem
Tr[quadrupol] -14321.699836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 0.946311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56440E+00 rms(broyden)= 0.56439E+00
rms(prec ) = 0.57741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
2.6663 2.1502 1.0622 1.0622 0.7787 0.7787 0.6403 0.1073 0.4064 0.2806
0.2806 0.3421 0.2488 0.2016 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59862360
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405056.80836133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.22172631
PAW double counting = 62237.57734122 -60613.48087044
entropy T*S EENTRO = -0.01836170
eigenvalues EBANDS = -2314.74286251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.38672650 eV
energy without entropy = -401.36836480 energy(sigma->0) = -401.38060593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11228
total energy-change (2. order) :-0.1869742E+01 (-0.3908949E-01)
number of electron 674.0000011 magnetization 34.0284935
augmentation part 200.1772122 magnetization 23.0334714
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.017262 electrons x Angstroem
Tr[quadrupol] -14321.675822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.659006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52802E+00 rms(broyden)= 0.52802E+00
rms(prec ) = 0.54334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7661
2.8427 2.0887 1.1368 1.1368 0.8393 0.8393 0.6401 0.5446 0.5446 0.1073
0.2805 0.2805 0.3221 0.2472 0.2011 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31133527
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405050.63964382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.82110292
PAW double counting = 62213.06652699 -60588.85439901
entropy T*S EENTRO = -0.02018525
eigenvalues EBANDS = -2321.20724364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25646819 eV
energy without entropy = -403.23628294 energy(sigma->0) = -403.24973977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11975
total energy-change (2. order) :-0.2460857E+01 (-0.5851184E-01)
number of electron 674.0000011 magnetization 25.7088074
augmentation part 200.1370425 magnetization 15.7865359
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.025649 electrons x Angstroem
Tr[quadrupol] -14321.712979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.132248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47756E+00 rms(broyden)= 0.47755E+00
rms(prec ) = 0.48908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
4.4259 1.9973 1.5468 1.5468 0.9308 0.9308 0.7061 0.6235 0.6235 0.1073
0.3966 0.2806 0.2806 0.3090 0.2462 0.2014 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78456669
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405044.51720954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.83273888
PAW double counting = 62205.70578606 -60581.67853461
entropy T*S EENTRO = -0.00886479
eigenvalues EBANDS = -2328.10184626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.71732522 eV
energy without entropy = -405.70846043 energy(sigma->0) = -405.71437029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14387
total energy-change (2. order) :-0.4465059E+01 (-0.2780824E+00)
number of electron 674.0000011 magnetization 22.7362168
augmentation part 200.0601632 magnetization 16.4162306
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.089392 electrons x Angstroem
Tr[quadrupol] -14321.818928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction 3.412651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55506E+00 rms(broyden)= 0.55503E+00
rms(prec ) = 0.58392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9461
5.5038 2.0862 1.6411 1.6411 0.9516 0.9516 0.7146 0.6259 0.6259 0.4484
0.1073 0.2805 0.2805 0.3191 0.2463 0.2105 0.2015 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.06475498
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405021.91255013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11198634
PAW double counting = 62166.61348939 -60543.22951797
entropy T*S EENTRO = -0.02888065
eigenvalues EBANDS = -2353.06770424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18238393 eV
energy without entropy = -410.15350328 energy(sigma->0) = -410.17275705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11761
total energy-change (2. order) :-0.1977061E+01 (-0.3619879E-01)
number of electron 674.0000011 magnetization 22.5977749
augmentation part 200.0266991 magnetization 17.7859603
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.093078 electrons x Angstroem
Tr[quadrupol] -14321.649578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000253 eV
added-field ion interaction 3.553348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54765E+00 rms(broyden)= 0.54764E+00
rms(prec ) = 0.56362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
5.4691 2.0672 1.6271 1.6271 0.9490 0.9490 0.7208 0.6237 0.6237 0.4527
0.1073 0.2805 0.2805 0.3196 0.2465 0.2177 0.2018 0.1997 0.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.20543260
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405008.96762671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.23481859
PAW double counting = 62121.26172215 -60497.98109869
entropy T*S EENTRO = -0.02537830
eigenvalues EBANDS = -2366.15335306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15944506 eV
energy without entropy = -412.13406677 energy(sigma->0) = -412.15098563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.5316201E+00 (-0.1849003E-02)
number of electron 674.0000011 magnetization 23.1599352
augmentation part 200.0289300 magnetization 18.4228095
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.093671 electrons x Angstroem
Tr[quadrupol] -14321.588124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction 3.296505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54267E+00 rms(broyden)= 0.54267E+00
rms(prec ) = 0.55717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8788
5.4229 1.9939 1.6160 1.6160 0.9499 0.9499 0.5750 0.7147 0.6238 0.6238
0.4713 0.1073 0.2805 0.2805 0.3221 0.2468 0.2345 0.2028 0.2013 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.94858593
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405008.00811177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69730853
PAW double counting = 62118.15068202 -60494.87935880
entropy T*S EENTRO = -0.02502766
eigenvalues EBANDS = -2366.84118176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69106516 eV
energy without entropy = -412.66603750 energy(sigma->0) = -412.68272261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) : 0.1453738E+00 (-0.8980842E-03)
number of electron 674.0000011 magnetization 24.6860565
augmentation part 200.0316034 magnetization 19.6142340
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.093420 electrons x Angstroem
Tr[quadrupol] -14321.667218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction 3.287667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53454E+00 rms(broyden)= 0.53454E+00
rms(prec ) = 0.54993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
5.3699 1.7545 1.9629 1.5951 1.5951 0.9431 0.9431 0.7249 0.6177 0.6177
0.4605 0.1073 0.3234 0.2806 0.2806 0.2828 0.2828 0.2463 0.2012 0.2048
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.93974956
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405011.88252204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83894123
PAW double counting = 62135.61190818 -60512.38287272
entropy T*S EENTRO = -0.02737577
eigenvalues EBANDS = -2362.90955812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.54569133 eV
energy without entropy = -412.51831556 energy(sigma->0) = -412.53656607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11485
total energy-change (2. order) : 0.4000441E+00 (-0.3914701E-02)
number of electron 674.0000011 magnetization 28.4207874
augmentation part 200.0394832 magnetization 22.4109802
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.087708 electrons x Angstroem
Tr[quadrupol] -14321.814317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction 3.086645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50573E+00 rms(broyden)= 0.50573E+00
rms(prec ) = 0.52146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9762
5.6608 3.4372 2.0591 1.5463 1.5463 0.9310 0.9310 0.7954 0.5805 0.5805
0.4813 0.4813 0.3996 0.1073 0.2805 0.2805 0.3175 0.2491 0.2437 0.2035
0.2012 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.73875804
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405019.81591251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.25725084
PAW double counting = 62164.81292036 -60541.59463700
entropy T*S EENTRO = -0.02951060
eigenvalues EBANDS = -2354.78055472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.14564724 eV
energy without entropy = -412.11613664 energy(sigma->0) = -412.13581037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14263
total energy-change (2. order) : 0.5630031E+00 (-0.1390039E-01)
number of electron 674.0000011 magnetization 32.0185258
augmentation part 200.0762200 magnetization 23.8054356
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.071951 electrons x Angstroem
Tr[quadrupol] -14322.050811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 2.746793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47454E+00 rms(broyden)= 0.47452E+00
rms(prec ) = 0.49962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0599
5.8281 5.3647 2.1553 1.5605 1.5605 0.9505 0.9505 0.7745 0.6179 0.6179
0.5980 0.5980 0.4638 0.1073 0.2805 0.2805 0.3249 0.2838 0.2518 0.2426
0.2036 0.2012 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.39897899
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405032.27610938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12338935
PAW double counting = 62174.23101309 -60550.73337317
entropy T*S EENTRO = -0.01204443
eigenvalues EBANDS = -2342.58053697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.58264417 eV
energy without entropy = -411.57059974 energy(sigma->0) = -411.57862936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14466
total energy-change (2. order) :-0.1828598E+00 (-0.1315513E-01)
number of electron 674.0000011 magnetization 36.7562798
augmentation part 200.0745156 magnetization 27.3448222
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.051038 electrons x Angstroem
Tr[quadrupol] -14322.074487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 1.948427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59251E+00 rms(broyden)= 0.59250E+00
rms(prec ) = 0.61895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
7.1529 5.6624 2.1771 1.5753 1.5753 0.9651 0.9651 0.7244 0.6510 0.6510
0.6194 0.6194 0.4850 0.1073 0.2805 0.2805 0.3252 0.2850 0.2543 0.2438
0.2036 0.2012 0.1579 0.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60068864
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405035.26782779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.39200362
PAW double counting = 62167.13131601 -60543.58146851
entropy T*S EENTRO = -0.01000269
eigenvalues EBANDS = -2339.29625162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76550400 eV
energy without entropy = -411.75550131 energy(sigma->0) = -411.76216977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13622
total energy-change (2. order) : 0.5485377E+00 (-0.9110960E-02)
number of electron 674.0000011 magnetization 23.9382460
augmentation part 200.0572197 magnetization 13.5675948
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.023487 electrons x Angstroem
Tr[quadrupol] -14322.259772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.896656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76809E+00 rms(broyden)= 0.76809E+00
rms(prec ) = 0.78008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0024
7.8073 2.2479 1.7281 1.7281 1.5840 1.5840 0.9685 0.9685 0.7781 0.6509
0.6509 0.6250 0.6250 0.5323 0.1073 0.2805 0.2805 0.3418 0.3071 0.2524
0.2433 0.2035 0.2009 0.2022 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54897776
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -405045.60518271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29618024
PAW double counting = 62219.72498598 -60596.49691336
entropy T*S EENTRO = -0.00086886
eigenvalues EBANDS = -2327.95018369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21696629 eV
energy without entropy = -411.21609743 energy(sigma->0) = -411.21667667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16526
total energy-change (2. order) :-0.1291519E+01 (-0.9123752E-01)
number of electron 674.0000011 magnetization 17.8607597
augmentation part 200.0762399 magnetization 11.2192456
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.085143 electrons x Angstroem
Tr[quadrupol] -14321.350940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction 3.250414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55435E+00 rms(broyden)= 0.55432E+00
rms(prec ) = 0.59270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
10.4660 2.0824 2.0824 2.2960 1.6600 1.6600 1.0117 1.0117 0.7803 0.7803
0.6262 0.6262 0.5252 0.5252 0.4270 0.1073 0.2805 0.2805 0.3201 0.3044
0.2495 0.2439 0.2037 0.2012 0.1957 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.90253943
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404998.21104175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.45721682
PAW double counting = 62026.13612013 -60402.20302046
entropy T*S EENTRO = -0.02429106
eigenvalues EBANDS = -2377.83204687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50848541 eV
energy without entropy = -412.48419435 energy(sigma->0) = -412.50038839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15612
total energy-change (2. order) :-0.5428350E+00 (-0.3304539E-01)
number of electron 674.0000011 magnetization 10.9992496
augmentation part 200.0548159 magnetization 7.1599132
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.109564 electrons x Angstroem
Tr[quadrupol] -14320.390025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction 3.202035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57262E+00 rms(broyden)= 0.57260E+00
rms(prec ) = 0.59534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
14.0149 2.2096 2.2096 2.2374 1.6945 1.6945 1.0850 1.0850 0.8000 0.8000
0.6045 0.6045 0.5884 0.5229 0.5229 0.1073 0.2805 0.2805 0.3522 0.3128
0.2738 0.2514 0.2428 0.2037 0.2011 0.1912 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.85402126
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404959.67137072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.59415022
PAW double counting = 61962.62861445 -60339.00496768
entropy T*S EENTRO = -0.02269953
eigenvalues EBANDS = -2415.69510677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.05132042 eV
energy without entropy = -413.02862090 energy(sigma->0) = -413.04375391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15086
total energy-change (2. order) :-0.1146897E+01 (-0.2112999E-01)
number of electron 674.0000011 magnetization 6.4821671
augmentation part 200.0747569 magnetization 4.7874174
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.143894 electrons x Angstroem
Tr[quadrupol] -14319.465643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000606 eV
added-field ion interaction 3.775992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45423E+00 rms(broyden)= 0.45421E+00
rms(prec ) = 0.47461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
16.0005 2.1977 2.1977 2.1861 1.6799 1.6799 1.1368 1.1368 0.7835 0.7835
0.6006 0.5962 0.5962 0.5488 0.5488 0.1073 0.3616 0.2805 0.2805 0.3153
0.2650 0.2650 0.2432 0.2189 0.2034 0.2012 0.1609 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.42772425
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404920.79481851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10619814
PAW double counting = 61962.72734824 -60339.79262484
entropy T*S EENTRO = 0.01163335
eigenvalues EBANDS = -2454.14971677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19821779 eV
energy without entropy = -414.20985114 energy(sigma->0) = -414.20209557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13418
total energy-change (2. order) :-0.1003670E+01 (-0.8193698E-02)
number of electron 674.0000011 magnetization 5.5526610
augmentation part 200.1197042 magnetization 4.4710321
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.167953 electrons x Angstroem
Tr[quadrupol] -14318.839406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000825 eV
added-field ion interaction 2.904010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26719E+00 rms(broyden)= 0.26718E+00
rms(prec ) = 0.28880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
16.2894 2.2072 2.2072 2.1699 1.6667 1.6667 1.1507 1.1507 0.7717 0.7717
0.5995 0.5995 0.6004 0.5445 0.5445 0.1073 0.3573 0.2805 0.2805 0.3138
0.2586 0.2586 0.2428 0.2232 0.2029 0.2014 0.1838 0.1611 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.55552264
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404895.11178259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88100503
PAW double counting = 61969.40111822 -60346.94731389
entropy T*S EENTRO = 0.01222331
eigenvalues EBANDS = -2478.25869898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20188792 eV
energy without entropy = -415.21411123 energy(sigma->0) = -415.20596236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.2522090E+00 (-0.7200870E-03)
number of electron 674.0000011 magnetization 5.5075639
augmentation part 200.1374730 magnetization 4.5703839
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.170873 electrons x Angstroem
Tr[quadrupol] -14318.642008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000854 eV
added-field ion interaction 2.444669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22609E+00 rms(broyden)= 0.22609E+00
rms(prec ) = 0.24784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
16.6167 2.3283 2.3283 2.1146 1.6611 1.6611 1.1623 1.1623 0.6529 0.6529
0.7145 0.7145 0.6274 0.6274 0.5940 0.5405 0.5405 0.1073 0.3515 0.2805
0.2805 0.3123 0.2796 0.2505 0.2430 0.2037 0.2011 0.1919 0.1609 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09615301
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404887.50475580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56608023
PAW double counting = 61981.37183298 -60359.11330649
entropy T*S EENTRO = 0.00896551
eigenvalues EBANDS = -2485.14510472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45409693 eV
energy without entropy = -415.46306244 energy(sigma->0) = -415.45708543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.2112313E+00 (-0.5961148E-03)
number of electron 674.0000011 magnetization 4.5849464
augmentation part 200.1571248 magnetization 3.6988368
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.167599 electrons x Angstroem
Tr[quadrupol] -14318.415531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000822 eV
added-field ion interaction 1.897780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20961E+00 rms(broyden)= 0.20961E+00
rms(prec ) = 0.22846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
18.7298 2.3114 2.3114 1.9048 1.9048 1.7129 1.2358 1.2358 1.0075 1.0075
0.7287 0.7287 0.5952 0.5952 0.6022 0.5861 0.5861 0.1073 0.3675 0.2805
0.2805 0.3283 0.3074 0.2741 0.2489 0.2431 0.2036 0.2011 0.1913 0.1609
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.54929606
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404880.11281133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30398972
PAW double counting = 62008.91766356 -60386.93967980
entropy T*S EENTRO = 0.00865092
eigenvalues EBANDS = -2491.65847576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66532828 eV
energy without entropy = -415.67397920 energy(sigma->0) = -415.66821192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13077
total energy-change (2. order) :-0.5128022E+00 (-0.3122089E-02)
number of electron 674.0000011 magnetization 3.2938901
augmentation part 200.2082850 magnetization 2.6082873
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.165334 electrons x Angstroem
Tr[quadrupol] -14317.588180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000800 eV
added-field ion interaction 0.885536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14334E+00 rms(broyden)= 0.14333E+00
rms(prec ) = 0.14990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
20.5502 2.1441 2.1441 2.2319 2.2319 1.3797 1.3797 1.4439 1.0520 1.0520
0.7704 0.7704 0.6052 0.6052 0.6227 0.5500 0.5500 0.5202 0.1073 0.2805
0.2805 0.3530 0.3115 0.2998 0.2631 0.2490 0.2432 0.2036 0.2012 0.1914
0.1609 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53707356
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404852.54862605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56840018
PAW double counting = 62076.60885782 -60455.43723196
entropy T*S EENTRO = 0.00517408
eigenvalues EBANDS = -2517.17781644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17813047 eV
energy without entropy = -416.18330455 energy(sigma->0) = -416.17985516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11910
total energy-change (2. order) :-0.2419492E+00 (-0.1454885E-02)
number of electron 674.0000011 magnetization 2.5530863
augmentation part 200.2296971 magnetization 2.1159040
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.172456 electrons x Angstroem
Tr[quadrupol] -14317.058592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000870 eV
added-field ion interaction -0.619958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99022E-01 rms(broyden)= 0.99019E-01
rms(prec ) = 0.10259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
21.3242 2.3194 2.3194 2.0732 2.0732 1.4646 1.4646 1.4345 1.0864 1.0864
0.8198 0.8198 0.6126 0.6126 0.6434 0.5446 0.5446 0.5263 0.1073 0.3917
0.2805 0.2805 0.3466 0.3126 0.2842 0.2586 0.2492 0.2435 0.2036 0.2012
0.1914 0.1609 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03151004
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404835.88656286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19544525
PAW double counting = 62081.14291452 -60460.14735072
entropy T*S EENTRO = 0.00207741
eigenvalues EBANDS = -2532.02415161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42007962 eV
energy without entropy = -416.42215703 energy(sigma->0) = -416.42077209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.1220562E+00 (-0.6634615E-03)
number of electron 674.0000011 magnetization 2.0224493
augmentation part 200.2375624 magnetization 1.7322076
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.196825 electrons x Angstroem
Tr[quadrupol] -14317.144024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001133 eV
added-field ion interaction 6.926747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81390E-01 rms(broyden)= 0.81389E-01
rms(prec ) = 0.88394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3721
21.7970 2.2854 2.2854 1.9781 1.9781 1.5386 1.5386 1.6068 1.0809 1.0809
0.8823 0.8823 0.6201 0.6201 0.6673 0.5625 0.5625 0.5426 0.5426 0.1073
0.2805 0.2805 0.3562 0.3234 0.3083 0.2789 0.2434 0.2503 0.2481 0.2036
0.2012 0.1914 0.1609 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.57795129
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404825.06257310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01841205
PAW double counting = 62076.82572230 -60455.79030279
entropy T*S EENTRO = 0.00011960
eigenvalues EBANDS = -2550.37750351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54213581 eV
energy without entropy = -416.54225541 energy(sigma->0) = -416.54217568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11078
total energy-change (2. order) :-0.8968650E-01 (-0.6586005E-03)
number of electron 674.0000011 magnetization 1.2698042
augmentation part 200.2344503 magnetization 1.0883242
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.208264 electrons x Angstroem
Tr[quadrupol] -14316.969291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001269 eV
added-field ion interaction 11.057608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70488E-01 rms(broyden)= 0.70487E-01
rms(prec ) = 0.73861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
22.5692 2.3880 2.3880 2.1515 1.9497 1.9497 1.4382 1.4382 0.9695 0.9695
0.9335 0.9335 0.7027 0.6820 0.6820 0.6198 0.6198 0.5787 0.5787 0.4333
0.1073 0.2805 0.2805 0.3546 0.3097 0.3021 0.2683 0.2491 0.2428 0.2428
0.2036 0.2012 0.1914 0.1609 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.70867652
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404814.30477449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90529147
PAW double counting = 62071.68264425 -60450.49496761
entropy T*S EENTRO = -0.00058799
eigenvalues EBANDS = -2565.39414281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63182231 eV
energy without entropy = -416.63123432 energy(sigma->0) = -416.63162632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11706
total energy-change (2. order) :-0.1038389E+00 (-0.1010875E-02)
number of electron 674.0000011 magnetization 0.9133610
augmentation part 200.2297156 magnetization 0.8760881
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.204987 electrons x Angstroem
Tr[quadrupol] -14316.525896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001229 eV
added-field ion interaction 12.106819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71516E-01 rms(broyden)= 0.71514E-01
rms(prec ) = 0.80074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
23.0870 2.5406 2.4894 2.4894 1.9648 1.9648 1.3905 1.3905 1.1336 1.0327
1.0327 0.7693 0.7693 0.7603 0.6911 0.6159 0.6159 0.5593 0.5593 0.4922
0.1073 0.3557 0.2805 0.2805 0.3131 0.3054 0.2819 0.2558 0.2495 0.2434
0.2012 0.2036 0.2270 0.1914 0.1609 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.75792720
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404800.17532922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78766270
PAW double counting = 62062.15350999 -60440.74466484
entropy T*S EENTRO = -0.00169505
eigenvalues EBANDS = -2580.77911035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73566122 eV
energy without entropy = -416.73396616 energy(sigma->0) = -416.73509620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11095
total energy-change (2. order) :-0.6177272E-01 (-0.4914996E-03)
number of electron 674.0000011 magnetization 0.6136840
augmentation part 200.2260419 magnetization 0.6359182
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.202492 electrons x Angstroem
Tr[quadrupol] -14316.265820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001200 eV
added-field ion interaction 11.959497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63375E-01 rms(broyden)= 0.63374E-01
rms(prec ) = 0.72188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
23.4887 3.1095 2.4689 2.4689 1.9779 1.9779 1.3573 1.3573 1.2479 1.0854
1.0854 0.7999 0.7999 0.7511 0.6966 0.6164 0.6164 0.5616 0.5616 0.5386
0.1073 0.2805 0.2805 0.3754 0.3529 0.3106 0.3011 0.2697 0.2499 0.2429
0.2429 0.2036 0.2012 0.1914 0.1609 0.1661 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.61063547
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404792.63128275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72681497
PAW double counting = 62055.30970522 -60433.75437509
entropy T*S EENTRO = -0.00148967
eigenvalues EBANDS = -2588.32348045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79743394 eV
energy without entropy = -416.79594427 energy(sigma->0) = -416.79693739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.4146022E-01 (-0.5621688E-03)
number of electron 674.0000011 magnetization 0.5627573
augmentation part 200.2243519 magnetization 0.6212749
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.200093 electrons x Angstroem
Tr[quadrupol] -14315.958518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001171 eV
added-field ion interaction 11.220795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50528E-01 rms(broyden)= 0.50527E-01
rms(prec ) = 0.53690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
23.5798 3.9709 2.3684 2.3684 1.9726 1.9726 1.5780 1.3452 1.3452 1.1016
1.1016 0.8565 0.8565 0.7372 0.7372 0.6128 0.6128 0.5759 0.5759 0.6120
0.5296 0.1073 0.2805 0.2805 0.3565 0.3318 0.3117 0.2936 0.2674 0.2494
0.2431 0.2404 0.2036 0.2012 0.1914 0.1609 0.1661 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.87196123
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404783.99947086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68212977
PAW double counting = 62050.18951960 -60428.50576783
entropy T*S EENTRO = -0.00084687
eigenvalues EBANDS = -2596.34245755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83889416 eV
energy without entropy = -416.83804729 energy(sigma->0) = -416.83861187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11682
total energy-change (2. order) :-0.2978110E-01 (-0.6090813E-03)
number of electron 674.0000011 magnetization 0.2796103
augmentation part 200.2254260 magnetization 0.3104782
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.195877 electrons x Angstroem
Tr[quadrupol] -14315.681409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001122 eV
added-field ion interaction 10.399920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55988E-01 rms(broyden)= 0.55987E-01
rms(prec ) = 0.59324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
23.6664 4.5837 1.9818 1.9818 2.1516 2.1516 1.9592 1.3732 1.3732 1.0791
1.0791 0.9173 0.9173 0.7945 0.7945 0.6135 0.6135 0.6270 0.5674 0.5674
0.5418 0.1073 0.2805 0.2805 0.3645 0.3645 0.3223 0.3002 0.3002 0.2653
0.2493 0.2428 0.2408 0.2036 0.2012 0.1914 0.1609 0.1661 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.05113556
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404776.49168584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64258176
PAW double counting = 62054.84102426 -60433.16613579
entropy T*S EENTRO = -0.00095389
eigenvalues EBANDS = -2603.01067966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86867526 eV
energy without entropy = -416.86772137 energy(sigma->0) = -416.86835730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11143
total energy-change (2. order) :-0.5097490E-01 (-0.3058665E-03)
number of electron 674.0000011 magnetization -0.1210594
augmentation part 200.2264972 magnetization -0.0595079
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.189863 electrons x Angstroem
Tr[quadrupol] -14315.524368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001055 eV
added-field ion interaction 9.514162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36115E-01 rms(broyden)= 0.36114E-01
rms(prec ) = 0.37852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
23.8868 5.3346 2.2564 2.2564 1.9803 1.9803 2.0789 1.3756 1.3756 1.1029
1.1029 1.0233 1.0233 0.8052 0.8052 0.6153 0.6153 0.6702 0.5616 0.5616
0.5422 0.5422 0.1073 0.2805 0.2805 0.3644 0.3454 0.3112 0.3010 0.2751
0.2611 0.2494 0.2429 0.2400 0.2036 0.2012 0.1914 0.1609 0.1661 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.16544534
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404772.45956758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57311324
PAW double counting = 62056.70280104 -60435.11071649
entropy T*S EENTRO = -0.00091585
eigenvalues EBANDS = -2606.05584819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91965016 eV
energy without entropy = -416.91873431 energy(sigma->0) = -416.91934488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11951
total energy-change (2. order) :-0.9392784E-01 (-0.5817468E-03)
number of electron 674.0000011 magnetization -0.3039326
augmentation part 200.2329128 magnetization -0.1876063
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.174111 electrons x Angstroem
Tr[quadrupol] -14315.294521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000887 eV
added-field ion interaction 7.685821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33491E-01 rms(broyden)= 0.33490E-01
rms(prec ) = 0.37938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
24.0822 6.2225 2.3946 2.3946 1.9755 1.9755 2.1293 1.3717 1.3717 1.1627
1.1627 1.0088 1.0088 0.8120 0.8120 0.6845 0.6158 0.6158 0.5631 0.5631
0.5527 0.5527 0.4215 0.1073 0.3754 0.2805 0.2805 0.3409 0.3126 0.2968
0.2701 0.2540 0.2496 0.2427 0.2394 0.2036 0.2012 0.1914 0.1609 0.1661
0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.33727206
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404767.06091204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46630119
PAW double counting = 62055.31874917 -60433.78785319
entropy T*S EENTRO = -0.00061826
eigenvalues EBANDS = -2609.55255529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01357800 eV
energy without entropy = -417.01295974 energy(sigma->0) = -417.01337191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11864
total energy-change (2. order) :-0.5720353E-01 (-0.4976882E-03)
number of electron 674.0000011 magnetization -0.2329201
augmentation part 200.2349594 magnetization -0.0990745
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.161060 electrons x Angstroem
Tr[quadrupol] -14315.116377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000759 eV
added-field ion interaction 6.629190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28259E-01 rms(broyden)= 0.28258E-01
rms(prec ) = 0.33151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
24.2317 8.5412 2.5660 2.3263 2.3263 1.9746 1.9746 1.3677 1.3677 1.2492
1.2492 1.0367 1.0367 0.8281 0.8281 0.7180 0.7180 0.6181 0.6181 0.6253
0.5645 0.5645 0.5346 0.1073 0.3816 0.2805 0.2805 0.3561 0.3202 0.3012
0.3012 0.2669 0.2012 0.2036 0.2491 0.2462 0.2426 0.2376 0.1914 0.1609
0.1661 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.28076857
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404762.83967052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41130192
PAW double counting = 62055.57284111 -60434.03710758
entropy T*S EENTRO = -0.00028186
eigenvalues EBANDS = -2612.72467152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07078153 eV
energy without entropy = -417.07049967 energy(sigma->0) = -417.07068758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11975
total energy-change (2. order) :-0.8076452E-01 (-0.4776187E-03)
number of electron 674.0000011 magnetization -0.1493632
augmentation part 200.2312292 magnetization -0.0563364
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.149376 electrons x Angstroem
Tr[quadrupol] -14315.032502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000653 eV
added-field ion interaction 5.702585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20180E-01 rms(broyden)= 0.20179E-01
rms(prec ) = 0.21818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
24.1848 9.4592 2.6558 2.3690 2.3690 1.9748 1.9748 1.3587 1.3587 1.2564
1.2564 1.0418 1.0418 0.8295 0.8295 0.7589 0.7589 0.6176 0.6176 0.6298
0.5622 0.5622 0.4957 0.4591 0.1073 0.2805 0.2805 0.3649 0.3559 0.3123
0.2999 0.2999 0.2666 0.2012 0.2036 0.2491 0.2452 0.2426 0.2375 0.1914
0.1609 0.1661 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.35426999
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404761.64741978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34581310
PAW double counting = 62058.89185141 -60437.34697410
entropy T*S EENTRO = -0.00023710
eigenvalues EBANDS = -2613.01488791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15154605 eV
energy without entropy = -417.15130895 energy(sigma->0) = -417.15146702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11020
total energy-change (2. order) :-0.4400582E-01 (-0.1078596E-03)
number of electron 674.0000011 magnetization -0.1211637
augmentation part 200.2291711 magnetization -0.0597644
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.142754 electrons x Angstroem
Tr[quadrupol] -14315.018470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction 5.023852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13780E-01 rms(broyden)= 0.13780E-01
rms(prec ) = 0.14813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
24.1835 9.8630 2.5510 2.5193 2.5193 1.9743 1.9743 1.3499 1.3499 1.2587
1.2587 1.0073 1.0073 0.8566 0.8566 0.7966 0.7966 0.6177 0.6177 0.6766
0.5593 0.5593 0.5466 0.5466 0.1073 0.4083 0.2805 0.2805 0.3611 0.3313
0.3112 0.2987 0.2895 0.2662 0.2036 0.2012 0.2491 0.2445 0.2426 0.2370
0.1914 0.1609 0.1661 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.67559375
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404762.08177671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30590708
PAW double counting = 62060.26742763 -60438.74254707
entropy T*S EENTRO = -0.00037036
eigenvalues EBANDS = -2611.88582454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19555187 eV
energy without entropy = -417.19518151 energy(sigma->0) = -417.19542841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.3481682E-01 (-0.6065801E-04)
number of electron 674.0000011 magnetization -0.1016208
augmentation part 200.2301135 magnetization -0.0558644
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.136771 electrons x Angstroem
Tr[quadrupol] -14315.008482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000547 eV
added-field ion interaction 4.405211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86162E-02 rms(broyden)= 0.86157E-02
rms(prec ) = 0.89617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
24.3283 10.4618 2.6217 1.8785 1.8785 2.2058 2.0759 1.5189 1.5189 0.8493
0.8493 0.7941 0.7941 0.7132 0.7132 0.6456 0.6456 0.5646 0.5646 0.5048
0.4357 0.3931 0.1378 0.3598 0.1616 0.1664 0.1650 0.3267 0.3097 0.3097
0.3035 0.1915 0.2009 0.2041 0.2722 0.2648 0.2493 0.2366 0.2415 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.05700140
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404762.47951598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26849553
PAW double counting = 62059.95419709 -60438.46141154
entropy T*S EENTRO = -0.00053223
eigenvalues EBANDS = -2610.83464130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23036869 eV
energy without entropy = -417.22983646 energy(sigma->0) = -417.23019128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10932
total energy-change (2. order) :-0.3376860E-01 (-0.3969135E-04)
number of electron 674.0000011 magnetization -0.0405104
augmentation part 200.2302218 magnetization -0.0049984
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.131233 electrons x Angstroem
Tr[quadrupol] -14315.001311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000504 eV
added-field ion interaction 4.226847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79538E-02 rms(broyden)= 0.79535E-02
rms(prec ) = 0.88796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
24.2860 11.1521 2.5834 2.5834 1.8800 1.8800 2.2662 1.5645 1.5645 0.9511
0.8746 0.8746 0.7661 0.7661 0.7108 0.6605 0.6605 0.5633 0.5633 0.5405
0.4466 0.4096 0.1386 0.3628 0.3451 0.1618 0.1664 0.1650 0.3258 0.3069
0.3069 0.3000 0.1915 0.2009 0.2041 0.2678 0.2581 0.2493 0.2365 0.2435
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.87868137
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404762.54548141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23511407
PAW double counting = 62059.57741998 -60438.09162115
entropy T*S EENTRO = -0.00063395
eigenvalues EBANDS = -2610.58365454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26413729 eV
energy without entropy = -417.26350334 energy(sigma->0) = -417.26392597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) :-0.2576074E-01 (-0.3515647E-04)
number of electron 674.0000011 magnetization -0.0112660
augmentation part 200.2313534 magnetization 0.0054578
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.125219 electrons x Angstroem
Tr[quadrupol] -14314.981124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction 3.659545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51205E-02 rms(broyden)= 0.51203E-02
rms(prec ) = 0.59170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5371
24.2004 11.5221 2.8171 2.4718 2.4718 1.8945 1.8945 1.5651 1.5651 1.1473
0.8811 0.8811 0.8102 0.8102 0.6555 0.6555 0.5615 0.5615 0.6173 0.6173
0.5233 0.4303 0.3828 0.1379 0.3556 0.3398 0.1617 0.1664 0.1650 0.3090
0.3090 0.2947 0.2947 0.1915 0.2011 0.2041 0.2669 0.2544 0.2491 0.2364
0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.31142375
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404762.77024169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21261047
PAW double counting = 62058.77054625 -60437.27797480
entropy T*S EENTRO = -0.00063431
eigenvalues EBANDS = -2609.80166605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28989803 eV
energy without entropy = -417.28926372 energy(sigma->0) = -417.28968659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9121
total energy-change (2. order) :-0.6785813E-02 (-0.7936678E-05)
number of electron 674.0000011 magnetization -0.0140533
augmentation part 200.2317826 magnetization -0.0056803
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.122790 electrons x Angstroem
Tr[quadrupol] -14314.982751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000441 eV
added-field ion interaction 3.588541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35861E-02 rms(broyden)= 0.35858E-02
rms(prec ) = 0.40893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
24.1651 11.7208 2.9929 2.6374 2.4771 1.8976 1.8976 1.5731 1.5731 1.2638
0.8641 0.8641 0.8435 0.8435 0.7047 0.7047 0.6422 0.6422 0.5564 0.5564
0.5636 0.4323 0.4091 0.1359 0.3695 0.3557 0.1622 0.1664 0.1650 0.3241
0.3116 0.3039 0.3039 0.1915 0.2036 0.2012 0.2865 0.2669 0.2361 0.2491
0.2477 0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.24043727
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404763.00165200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20715289
PAW double counting = 62058.42734821 -60436.93075272
entropy T*S EENTRO = -0.00064894
eigenvalues EBANDS = -2609.50460690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29668384 eV
energy without entropy = -417.29603490 energy(sigma->0) = -417.29646753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8121
total energy-change (2. order) :-0.3657148E-02 (-0.4204913E-05)
number of electron 674.0000011 magnetization -0.0158834
augmentation part 200.2318262 magnetization -0.0086335
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.120249 electrons x Angstroem
Tr[quadrupol] -14314.968487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction 3.155511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28473E-02 rms(broyden)= 0.28471E-02
rms(prec ) = 0.35386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
24.1489 11.8318 3.1840 2.8265 2.3578 1.8966 1.8966 1.5734 1.5734 1.2258
1.2258 0.8668 0.8668 0.7474 0.7474 0.7054 0.7054 0.6428 0.6428 0.5532
0.5532 0.5199 0.4259 0.1339 0.3850 0.3698 0.1620 0.1664 0.1650 0.3585
0.3158 0.3158 0.3125 0.3024 0.1915 0.2037 0.2009 0.2773 0.2659 0.2361
0.2491 0.2471 0.2424 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80742542
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404763.30132663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20411106
PAW double counting = 62058.12037643 -60436.62371903
entropy T*S EENTRO = -0.00063198
eigenvalues EBANDS = -2608.77261460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30034099 eV
energy without entropy = -417.29970901 energy(sigma->0) = -417.30013033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7612
total energy-change (2. order) :-0.1707250E-02 (-0.2658832E-05)
number of electron 674.0000011 magnetization -0.0016507
augmentation part 200.2314926 magnetization 0.0051408
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.117126 electrons x Angstroem
Tr[quadrupol] -14314.814430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -0.071592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33453E-02 rms(broyden)= 0.33451E-02
rms(prec ) = 0.45156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
18.3122 11.7479 3.2315 2.3625 1.7609 1.7609 1.7542 1.5536 1.2657 1.2657
0.8153 0.8153 0.8580 0.7220 0.6689 0.6689 0.5280 0.5280 0.4630 0.1396
0.3901 0.3901 0.3868 0.3786 0.1610 0.1649 0.1663 0.3349 0.1915 0.2027
0.3196 0.3009 0.3009 0.2730 0.2655 0.2468 0.2454 0.2454 0.2359 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58034484
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404763.60369535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20322243
PAW double counting = 62058.14880510 -60436.65411891
entropy T*S EENTRO = -0.00064205
eigenvalues EBANDS = -2605.24200264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30204824 eV
energy without entropy = -417.30140619 energy(sigma->0) = -417.30183422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7559
total energy-change (2. order) :-0.8350121E-03 (-0.2895987E-05)
number of electron 674.0000011 magnetization -0.0031192
augmentation part 200.2312680 magnetization -0.0002064
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.116930 electrons x Angstroem
Tr[quadrupol] -14314.764184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction -1.118097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12734E-02 rms(broyden)= 0.12727E-02
rms(prec ) = 0.14018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
19.3243 11.8657 3.5376 2.3515 1.8946 1.8946 1.4070 1.4070 1.3704 1.3704
1.1009 0.8157 0.8157 0.8878 0.6594 0.6594 0.5628 0.5628 0.5674 0.4664
0.1037 0.3651 0.3651 0.3865 0.3707 0.1606 0.1650 0.1663 0.3249 0.3157
0.3013 0.3013 0.1915 0.2028 0.2721 0.2650 0.2465 0.2458 0.2458 0.2361
0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53384090
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404763.92017651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20498222
PAW double counting = 62058.03266499 -60436.53413838
entropy T*S EENTRO = -0.00060540
eigenvalues EBANDS = -2603.88548941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30288325 eV
energy without entropy = -417.30227785 energy(sigma->0) = -417.30268145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6873
total energy-change (2. order) :-0.4527405E-03 (-0.1205964E-05)
number of electron 674.0000011 magnetization -0.0123048
augmentation part 200.2310221 magnetization -0.0092938
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.116698 electrons x Angstroem
Tr[quadrupol] -14314.782899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction -0.767696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15803E-02 rms(broyden)= 0.15799E-02
rms(prec ) = 0.20574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4236
19.4088 11.8653 3.5743 2.3365 1.9988 1.9988 1.5258 1.5258 1.2094 1.2094
1.2808 0.8218 0.8218 0.8642 0.6570 0.6570 0.6490 0.5741 0.5741 0.0978
0.4651 0.3734 0.3734 0.3834 0.3834 0.1606 0.1650 0.1663 0.1915 0.2031
0.3276 0.3276 0.3011 0.3011 0.2842 0.2270 0.2680 0.2631 0.2355 0.2459
0.2459 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88424313
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.11803224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20544500
PAW double counting = 62058.14643984 -60436.64976853
entropy T*S EENTRO = -0.00061106
eigenvalues EBANDS = -2604.03709049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30333599 eV
energy without entropy = -417.30272493 energy(sigma->0) = -417.30313231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6206
total energy-change (2. order) :-0.1944466E-03 (-0.3220086E-06)
number of electron 674.0000011 magnetization -0.0146571
augmentation part 200.2309386 magnetization -0.0095426
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.116130 electrons x Angstroem
Tr[quadrupol] -14314.799182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction -0.417472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10649E-02 rms(broyden)= 0.10644E-02
rms(prec ) = 0.11086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
19.1425 11.8616 3.7806 2.3262 2.1222 2.1222 1.5114 1.5114 1.3359 1.3359
1.3897 0.8254 0.8254 0.8591 0.8020 0.6430 0.6430 0.5726 0.5726 0.5274
0.0924 0.4652 0.3726 0.3726 0.3811 0.3774 0.1603 0.1650 0.1664 0.1914
0.2029 0.2029 0.3255 0.3255 0.3013 0.3013 0.2753 0.2664 0.2357 0.2538
0.2470 0.2470 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23447146
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.16175057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20534231
PAW double counting = 62058.12560939 -60436.62985168
entropy T*S EENTRO = -0.00061091
eigenvalues EBANDS = -2604.34277880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30353044 eV
energy without entropy = -417.30291953 energy(sigma->0) = -417.30332680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5182
total energy-change (2. order) :-0.3511023E-03 (-0.3442889E-06)
number of electron 674.0000011 magnetization -0.0136302
augmentation part 200.2309776 magnetization -0.0079638
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.115478 electrons x Angstroem
Tr[quadrupol] -14314.795078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction -0.415130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11330E-02 rms(broyden)= 0.11326E-02
rms(prec ) = 0.13025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
19.1610 11.8834 3.8910 2.3727 2.0793 2.0793 1.4550 1.4550 1.5310 1.5310
1.3848 0.8339 0.8339 0.9059 0.7913 0.6525 0.6525 0.5854 0.5854 0.5590
0.4907 0.0858 0.3881 0.3881 0.3880 0.3717 0.3717 0.1603 0.1649 0.1664
0.1911 0.1930 0.2027 0.3250 0.3149 0.2985 0.2985 0.2744 0.2657 0.2358
0.2538 0.2439 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23681734
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.15482537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20485180
PAW double counting = 62058.10517248 -60436.61006156
entropy T*S EENTRO = -0.00061833
eigenvalues EBANDS = -2604.35125626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30388154 eV
energy without entropy = -417.30326321 energy(sigma->0) = -417.30367543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5561
total energy-change (2. order) :-0.2691396E-03 (-0.3236060E-06)
number of electron 674.0000011 magnetization -0.0095350
augmentation part 200.2309006 magnetization -0.0044804
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.113694 electrons x Angstroem
Tr[quadrupol] -14315.085180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction 5.358071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19481E-02 rms(broyden)= 0.19478E-02
rms(prec ) = 0.27439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
11.7745 8.3478 3.6209 2.2283 2.1123 2.1123 1.6712 1.6712 1.4686 1.1299
0.9357 0.7893 0.7893 0.6694 0.6694 0.5870 0.5870 0.5349 0.5349 0.0579
0.4276 0.3804 0.3804 0.3673 0.1605 0.1648 0.1662 0.1910 0.1954 0.3404
0.3187 0.3068 0.2873 0.2873 0.2732 0.2620 0.2339 0.2368 0.2462 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.01003048
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.16290050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20468854
PAW double counting = 62058.07033531 -60436.57541590
entropy T*S EENTRO = -0.00062134
eigenvalues EBANDS = -2610.11630561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30415068 eV
energy without entropy = -417.30352934 energy(sigma->0) = -417.30394357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4282
total energy-change (2. order) :-0.6875981E-04 (-0.1807434E-06)
number of electron 674.0000011 magnetization -0.0086444
augmentation part 200.2308582 magnetization -0.0048879
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.112838 electrons x Angstroem
Tr[quadrupol] -14315.222123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction 8.011048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15729E-02 rms(broyden)= 0.15726E-02
rms(prec ) = 0.22370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
11.7647 8.3991 3.8382 2.2358 2.1275 2.1275 1.6580 1.6580 1.4842 1.3165
0.9704 0.7700 0.7700 0.6626 0.6626 0.6358 0.5903 0.5903 0.5333 0.0582
0.4619 0.4346 0.3823 0.3823 0.3584 0.1606 0.1648 0.1665 0.1899 0.1918
0.3300 0.3124 0.3124 0.2860 0.2803 0.2717 0.2618 0.2309 0.2355 0.2455
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.66301289
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.20364578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20492541
PAW double counting = 62058.07177751 -60436.57683270
entropy T*S EENTRO = -0.00062333
eigenvalues EBANDS = -2612.72887179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30421944 eV
energy without entropy = -417.30359611 energy(sigma->0) = -417.30401166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.5730466E-04 (-0.7161742E-07)
number of electron 674.0000011 magnetization -0.0067435
augmentation part 200.2308676 magnetization -0.0033464
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.112540 electrons x Angstroem
Tr[quadrupol] -14315.290357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction 9.333046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11236E-02 rms(broyden)= 0.11232E-02
rms(prec ) = 0.15508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
11.7662 8.3984 4.2422 2.2101 2.2101 2.1791 1.6416 1.6416 1.7204 1.4260
0.9819 0.7978 0.7978 0.8208 0.6490 0.6490 0.6018 0.6018 0.0502 0.5227
0.5227 0.4239 0.3980 0.3672 0.3672 0.3571 0.1607 0.1648 0.1664 0.1812
0.1912 0.3245 0.3115 0.3115 0.2854 0.2305 0.2754 0.2654 0.2594 0.2356
0.2454 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.98501283
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.21927737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20499363
PAW double counting = 62058.07184613 -60436.57722692
entropy T*S EENTRO = -0.00061864
eigenvalues EBANDS = -2614.03504476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30427675 eV
energy without entropy = -417.30365811 energy(sigma->0) = -417.30407053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4957
total energy-change (2. order) :-0.1268780E-03 (-0.1722809E-06)
number of electron 674.0000011 magnetization -0.0048584
augmentation part 200.2308954 magnetization -0.0020238
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.112949 electrons x Angstroem
Tr[quadrupol] -14315.307116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction 9.703931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79800E-03 rms(broyden)= 0.79726E-03
rms(prec ) = 0.10453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
11.7634 8.5359 4.3154 1.6705 1.6705 2.4395 2.2878 1.9453 1.9453 1.4281
1.0053 0.8053 0.8053 0.8243 0.6918 0.6918 0.6711 0.5986 0.5986 0.0110
0.5242 0.4480 0.4480 0.3860 0.3860 0.3572 0.1606 0.1783 0.1647 0.1664
0.1912 0.3321 0.3118 0.3118 0.2935 0.2865 0.2288 0.2729 0.2638 0.2564
0.2454 0.2435 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.35589587
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.23488975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20510046
PAW double counting = 62058.11500471 -60436.62102931
entropy T*S EENTRO = -0.00061241
eigenvalues EBANDS = -2614.38991154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30440362 eV
energy without entropy = -417.30379121 energy(sigma->0) = -417.30419949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3670
total energy-change (2. order) :-0.1761304E-03 (-0.6193172E-07)
number of electron 674.0000011 magnetization -0.0048366
augmentation part 200.2308610 magnetization -0.0024498
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.112958 electrons x Angstroem
Tr[quadrupol] -14315.320525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction 10.041694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64562E-03 rms(broyden)= 0.64487E-03
rms(prec ) = 0.89504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
11.7574 8.8653 4.3810 2.5993 1.6986 1.6986 2.2336 1.9952 1.9952 1.4222
1.0722 0.9568 0.8141 0.8141 0.8140 0.6456 0.6456 0.6189 0.6189 0.0089
0.5663 0.4515 0.4515 0.4073 0.3908 0.3908 0.1607 0.1647 0.1665 0.1781
0.1912 0.3585 0.3293 0.3103 0.3103 0.2247 0.2884 0.2815 0.2712 0.2617
0.2531 0.2356 0.2437 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.69365803
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.21839716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20498313
PAW double counting = 62058.13716197 -60436.64314645
entropy T*S EENTRO = -0.00061372
eigenvalues EBANDS = -2614.74426391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30457975 eV
energy without entropy = -417.30396603 energy(sigma->0) = -417.30437518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.1238618E-03 (-0.3130373E-07)
number of electron 674.0000011 magnetization -0.0000553
augmentation part 200.2308410 magnetization 0.0021502
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.113065 electrons x Angstroem
Tr[quadrupol] -14315.300595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction 9.713862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61577E-03 rms(broyden)= 0.61499E-03
rms(prec ) = 0.85056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
11.8925 4.0723 3.1827 3.1827 2.2401 2.0046 1.3713 1.3713 0.9879 0.9879
1.0552 0.8182 0.8182 0.7721 0.7721 0.0071 0.5431 0.5431 0.6229 0.6229
0.6286 0.5016 0.4067 0.3861 0.1661 0.1645 0.1769 0.1911 0.3512 0.2123
0.3278 0.3095 0.3079 0.2783 0.2671 0.2705 0.2375 0.2417 0.2472 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.36582613
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.20545650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20490129
PAW double counting = 62058.10151687 -60436.60710613
entropy T*S EENTRO = -0.00061481
eigenvalues EBANDS = -2614.42980881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30470362 eV
energy without entropy = -417.30408880 energy(sigma->0) = -417.30449868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4030
total energy-change (2. order) :-0.1015574E-03 (-0.7107189E-07)
number of electron 674.0000011 magnetization -0.0032808
augmentation part 200.2307657 magnetization -0.0025716
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.113135 electrons x Angstroem
Tr[quadrupol] -14315.263095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction 9.044764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48344E-03 rms(broyden)= 0.48245E-03
rms(prec ) = 0.68551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1155
11.9091 4.2134 3.3954 3.3954 2.9245 2.0603 1.4192 1.4192 0.9937 0.9937
1.0342 0.8071 0.8071 0.8325 0.8325 0.6569 0.6569 0.6398 0.5450 0.5450
0.0068 0.5063 0.4160 0.4022 0.3838 0.1644 0.1662 0.1746 0.1904 0.1987
0.3347 0.3229 0.3079 0.2997 0.2726 0.2726 0.2629 0.2381 0.2436 0.2436
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.69672744
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.20873349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20498869
PAW double counting = 62058.06908191 -60436.57396050
entropy T*S EENTRO = -0.00061465
eigenvalues EBANDS = -2613.75833291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30480517 eV
energy without entropy = -417.30419052 energy(sigma->0) = -417.30460029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3973
total energy-change (2. order) :-0.1959167E-03 (-0.1182985E-06)
number of electron 674.0000011 magnetization -0.0011162
augmentation part 200.2307979 magnetization 0.0000515
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.113433 electrons x Angstroem
Tr[quadrupol] -14315.172078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction 7.376394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72572E-03 rms(broyden)= 0.72506E-03
rms(prec ) = 0.10394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
11.9000 4.8176 3.7118 3.1819 3.1819 2.0652 1.5652 1.3885 0.9770 0.9770
1.0268 1.0268 0.7897 0.7897 0.7479 0.6830 0.6830 0.5593 0.5593 0.6120
0.6120 0.0050 0.5050 0.4094 0.3854 0.3548 0.1642 0.1660 0.1788 0.1788
0.3221 0.3221 0.3079 0.1914 0.2821 0.2715 0.2715 0.2378 0.2464 0.2464
0.2430 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.02835506
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.17219994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20473636
PAW double counting = 62058.02482285 -60436.52980960
entropy T*S EENTRO = -0.00061430
eigenvalues EBANDS = -2612.12632986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30500109 eV
energy without entropy = -417.30438679 energy(sigma->0) = -417.30479632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3122
total energy-change (2. order) :-0.6398159E-04 (-0.4307441E-07)
number of electron 674.0000011 magnetization 0.0008492
augmentation part 200.2307669 magnetization 0.0014305
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.113309 electrons x Angstroem
Tr[quadrupol] -14315.117250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction 6.354132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22720E-03 rms(broyden)= 0.22505E-03
rms(prec ) = 0.30454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
11.8978 6.0375 3.7967 3.1127 3.1127 2.0845 1.8103 1.4171 0.9823 0.9823
1.1234 1.1234 0.0035 0.7883 0.7883 0.7168 0.7168 0.7279 0.5597 0.5597
0.6341 0.6341 0.4754 0.4358 0.4054 0.3941 0.1642 0.1664 0.1734 0.3522
0.1830 0.1913 0.3233 0.3233 0.3079 0.2847 0.2715 0.2715 0.2535 0.2378
0.2449 0.2449 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.00609368
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.16358945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20471018
PAW double counting = 62058.05715429 -60436.56227299
entropy T*S EENTRO = -0.00061681
eigenvalues EBANDS = -2611.11258233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30506507 eV
energy without entropy = -417.30444827 energy(sigma->0) = -417.30485947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3646
total energy-change (2. order) :-0.5349292E-04 (-0.7103870E-07)
number of electron 674.0000011 magnetization -0.0005015
augmentation part 200.2307478 magnetization -0.0004964
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.113183 electrons x Angstroem
Tr[quadrupol] -14315.062785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction 5.333966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19064E-03 rms(broyden)= 0.18808E-03
rms(prec ) = 0.27198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
11.9556 6.7729 3.8209 3.1555 3.1555 2.0834 1.8098 1.4142 0.9704 0.9704
1.1771 1.1771 0.0034 0.8475 0.7368 0.7368 0.7487 0.6519 0.6519 0.6378
0.6378 0.5604 0.5403 0.5403 0.4077 0.3884 0.1642 0.1663 0.1734 0.1789
0.1908 0.3517 0.3201 0.3201 0.3088 0.3088 0.2355 0.2355 0.2831 0.2711
0.2711 0.2543 0.2451 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.98592890
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.15587803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20469617
PAW double counting = 62058.08477285 -60436.59007529
entropy T*S EENTRO = -0.00061823
eigenvalues EBANDS = -2610.09998328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30511856 eV
energy without entropy = -417.30450033 energy(sigma->0) = -417.30491249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2659
total energy-change (2. order) :-0.3102495E-04 (-0.1727749E-07)
number of electron 674.0000011 magnetization 0.0005839
augmentation part 200.2307672 magnetization 0.0008322
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.113267 electrons x Angstroem
Tr[quadrupol] -14315.010097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction 4.324076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75258E-04 rms(broyden)= 0.68607E-04
rms(prec ) = 0.78675E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
11.4469 6.5207 4.5449 3.7650 2.2432 1.9553 1.8387 1.3861 1.3861 0.9870
0.7619 0.7619 0.7881 0.7881 0.7317 0.0026 0.6299 0.5888 0.5888 0.5153
0.4088 0.4088 0.3963 0.3963 0.3719 0.1663 0.1643 0.1782 0.1879 0.3404
0.3278 0.3090 0.2330 0.2436 0.2436 0.2526 0.2595 0.2697 0.2897 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.97603792
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.14153194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20460517
PAW double counting = 62058.08644328 -60436.59189952
entropy T*S EENTRO = -0.00061778
eigenvalues EBANDS = -2609.10422508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30514959 eV
energy without entropy = -417.30453181 energy(sigma->0) = -417.30494366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) :-0.1733285E-04 (-0.1902730E-07)
number of electron 674.0000011 magnetization 0.0002320
augmentation part 200.2307677 magnetization 0.0001683
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.113329 electrons x Angstroem
Tr[quadrupol] -14314.889039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction 1.959524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84091E-04 rms(broyden)= 0.78195E-04
rms(prec ) = 0.97014E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
11.4475 6.5767 4.4089 4.1305 2.2648 2.2648 1.8267 1.5953 1.3169 1.0813
1.0813 0.8245 0.7357 0.7357 0.7389 0.0011 0.6845 0.6226 0.5326 0.5326
0.5043 0.3876 0.3876 0.4359 0.4012 0.1663 0.1642 0.1799 0.1781 0.3552
0.3473 0.3241 0.3091 0.2342 0.2342 0.2454 0.2524 0.2576 0.2892 0.2815
0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.61148625
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.13595604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20460204
PAW double counting = 62058.10391131 -60436.60936861
entropy T*S EENTRO = -0.00061749
eigenvalues EBANDS = -2606.74526274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30516692 eV
energy without entropy = -417.30454943 energy(sigma->0) = -417.30496109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2764
total energy-change (2. order) :-0.9656069E-05 (-0.2241770E-07)
number of electron 674.0000011 magnetization 0.0002320
augmentation part 200.2307677 magnetization 0.0001683
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.113281 electrons x Angstroem
Tr[quadrupol] -14314.837137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction 0.944730 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59669269
Ewald energy TEWEN = 354919.31540503
-Hartree energ DENC = -404764.12868182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20456737
PAW double counting = 62058.11396639 -60436.61941971
entropy T*S EENTRO = -0.00061798
eigenvalues EBANDS = -2605.73772186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30517658 eV
energy without entropy = -417.30455860 energy(sigma->0) = -417.30497058
--------------------------------------------------------------------------------------------------------
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 -73.9638 2 -73.9538 3 -73.9606 4 -73.9677 5 -73.9590
6 -73.9547 7 -73.9571 8 -73.9534 9 -73.9752 10 -73.9545
11 -73.9657 12 -73.9513 13 -73.9678 14 -73.9709 15 -73.9675
16 -73.9588 17 -74.4829 18 -74.4901 19 -74.4682 20 -74.4747
21 -74.4785 22 -74.4789 23 -74.4672 24 -74.4888 25 -74.4727
26 -74.4747 27 -74.4820 28 -74.4787 29 -74.4891 30 -74.4899
31 -74.4872 32 -74.4779 33 -74.4856 34 -74.4724 35 -74.4988
36 -74.4822 37 -74.4804 38 -74.4703 39 -74.4758 40 -74.4854
41 -74.4682 42 -74.4669 43 -74.4745 44 -74.4641 45 -74.4615
46 -74.4776 47 -74.5225 48 -74.4698 49 -73.9479 50 -73.9652
51 -73.9972 52 -73.9819 53 -74.1396 54 -73.9260 55 -73.9679
56 -73.9771 57 -73.9783 58 -73.9565 59 -73.9736 60 -73.9551
61 -73.9755 62 -73.9926 63 -73.9377 64 -73.9753 65 -40.1609
66 -39.7754 67 -39.5260 68 -40.2638 69 -77.0429 70 -76.7841
71 -76.9763 72 -75.5521 73 -94.7454
E-fermi : -0.3117 XC(G=0): -5.1221 alpha+bet : -5.3824
Fermi energy: -0.3117499560
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7698 1.00000
2 -21.2161 1.00000
3 -21.1200 1.00000
4 -20.5544 1.00000
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6 -9.9760 1.00000
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383 2.3011 0.00000
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385 2.4212 0.00000
386 2.4275 0.00000
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388 2.7592 0.00000
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398 4.1943 0.00000
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400 4.3915 0.00000
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402 4.4449 0.00000
403 4.6660 0.00000
404 4.8928 0.00000
405 5.1667 0.00000
406 5.1815 0.00000
407 5.2072 0.00000
408 5.2481 0.00000
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427 6.3872 0.00000
428 6.4275 0.00000
429 6.5148 0.00000
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soft charge-density along one line, spin component 2
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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) -37.76139
E6 (eV) : -19.9701
E8 (eV) : -17.7913
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 390333.00949390020.56710************ -242.65546 -229.71689 -11.78407
Hartree400585.01747400293.00651************ -177.34958 -181.67790 27.73893
E(xc) -2991.70822 -2991.59294 -3009.76199 -0.24926 -0.20001 -0.16401
Local ************************809395.94770 406.66888 412.36369 -23.25138
n-local 306.96044 301.48438 242.32253 0.90919 2.30922 1.53988
augment 3337.55721 3338.92131 3449.07418 0.30829 -1.40666 -0.52935
Kinetic 9882.29874 9865.59169 10141.38979 12.34044 -1.01054 6.33847
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73704 -39.66759 -26.83476 0.02266 0.01858 -0.01494
-------------------------------------------------------------------------------------
Total -65.23322 -65.93346 -2.59882 -0.00484 0.67949 -0.12646
in kB -33.79453 -34.15729 -1.34634 -0.00251 0.35201 -0.06552
external pressure = -23.10 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
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5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.153E+00 0.139E+01 0.288E+04 -.117E+00 -.138E+01 -.287E+04 -.333E-01 -.186E-01 -.105E+01 -.458E-03 0.457E-03 -.180E-02
0.121E+01 0.438E+00 0.288E+04 -.121E+01 -.439E+00 -.288E+04 0.638E-02 -.111E-02 -.103E+01 0.370E-03 -.390E-03 -.179E-02
-.238E+00 -.746E+00 0.287E+04 0.256E+00 0.764E+00 -.287E+04 -.186E-01 -.159E-01 -.103E+01 0.291E-03 -.340E-03 -.183E-02
-.962E+00 -.137E+01 0.288E+04 0.919E+00 0.136E+01 -.288E+04 0.449E-01 0.122E-01 -.105E+01 0.248E-03 -.608E-04 -.172E-02
-.189E+01 -.107E+00 0.287E+04 0.187E+01 0.107E+00 -.287E+04 0.258E-01 0.174E-02 -.100E+01 -.394E-03 0.538E-04 -.170E-02
0.442E+00 -.153E+01 0.288E+04 -.432E+00 0.155E+01 -.288E+04 -.106E-01 -.826E-02 -.100E+01 0.439E-03 -.110E-03 -.153E-02
-.139E+01 0.102E+01 0.288E+04 0.139E+01 -.101E+01 -.287E+04 -.543E-03 -.869E-02 -.108E+01 -.456E-03 0.168E-03 -.184E-02
-.532E+00 0.298E+00 0.287E+04 0.546E+00 -.281E+00 -.287E+04 -.102E-01 -.160E-01 -.106E+01 -.207E-03 0.322E-03 -.150E-02
-.115E+01 0.471E-01 0.288E+04 0.113E+01 -.539E-01 -.287E+04 0.242E-01 0.759E-02 -.100E+01 -.135E-03 0.659E-04 -.161E-02
-.680E-01 -.629E+00 0.288E+04 0.490E-01 0.632E+00 -.288E+04 0.195E-01 0.172E-02 -.106E+01 0.434E-03 0.303E-04 -.167E-02
-.503E-02 -.170E+01 0.107E+04 -.502E-02 0.172E+01 -.107E+04 0.122E-01 -.213E-01 -.363E+00 -.176E-03 0.167E-03 -.481E-02
-.225E+01 0.704E+00 0.107E+04 0.224E+01 -.675E+00 -.107E+04 0.290E-01 -.374E-01 -.437E+00 -.262E-03 0.603E-03 -.507E-02
-.270E+01 -.214E+01 0.107E+04 0.268E+01 0.220E+01 -.107E+04 0.290E-01 -.522E-01 -.365E+00 -.444E-03 0.226E-03 -.512E-02
0.375E+01 0.720E+00 0.108E+04 -.373E+01 -.681E+00 -.108E+04 -.188E-01 -.458E-01 -.337E+00 0.456E-03 0.230E-03 -.502E-02
-.488E+00 0.120E+01 0.106E+04 0.467E+00 -.120E+01 -.106E+04 0.238E-01 0.467E-02 -.367E+00 -.307E-03 0.451E-05 -.491E-02
0.249E+01 0.340E+01 0.107E+04 -.248E+01 -.342E+01 -.107E+04 -.175E-01 0.189E-01 -.354E+00 0.455E-03 -.156E-03 -.511E-02
0.865E+00 -.175E+01 0.107E+04 -.846E+00 0.175E+01 -.107E+04 -.157E-01 0.456E-02 -.354E+00 0.283E-03 -.560E-03 -.510E-02
0.173E+01 0.226E+01 0.107E+04 -.167E+01 -.227E+01 -.107E+04 -.657E-01 0.510E-02 -.423E+00 0.465E-03 -.247E-03 -.508E-02
-.345E+01 0.925E+00 0.107E+04 0.342E+01 -.857E+00 -.107E+04 0.288E-01 -.715E-01 -.442E+00 -.560E-03 0.523E-03 -.520E-02
-.131E+00 -.578E+01 0.107E+04 0.147E+00 0.581E+01 -.107E+04 -.218E-01 -.342E-01 -.356E+00 0.253E-03 -.217E-03 -.521E-02
0.189E+01 0.108E+01 0.108E+04 -.187E+01 -.107E+01 -.108E+04 -.225E-01 -.115E-01 -.364E+00 0.366E-03 0.150E-03 -.518E-02
0.267E+01 -.535E+01 0.107E+04 -.265E+01 0.535E+01 -.107E+04 -.211E-01 -.102E-01 -.358E+00 0.367E-03 -.267E-03 -.491E-02
-.271E+01 0.386E+01 0.107E+04 0.272E+01 -.385E+01 -.107E+04 -.149E-01 -.181E-01 -.378E+00 -.495E-03 0.164E-03 -.501E-02
-.684E+00 0.764E+00 0.106E+04 0.673E+00 -.780E+00 -.106E+04 0.109E-01 0.671E-02 -.416E+00 -.389E-03 -.173E-03 -.474E-02
-.115E+01 0.498E+01 0.107E+04 0.110E+01 -.498E+01 -.107E+04 0.531E-01 -.113E-01 -.419E+00 -.423E-03 0.246E-03 -.504E-02
0.437E+00 -.245E+01 0.105E+04 -.415E+00 0.232E+01 -.105E+04 -.238E-01 0.129E+00 -.518E+00 0.411E-03 -.699E-03 -.500E-02
0.102E+02 0.180E+02 -.739E+03 -.101E+02 -.180E+02 0.739E+03 -.955E-01 -.378E-01 0.322E+00 0.140E-03 -.760E-04 -.502E-02
0.164E+02 -.465E+01 -.734E+03 -.164E+02 0.464E+01 0.733E+03 -.144E-02 -.712E-02 0.353E+00 0.172E-03 0.267E-03 -.484E-02
0.965E+01 0.988E+01 -.754E+03 -.973E+01 -.987E+01 0.754E+03 0.748E-01 -.214E-01 0.455E+00 0.374E-03 -.672E-04 -.470E-02
0.114E+01 -.311E+01 -.760E+03 -.118E+01 0.306E+01 0.760E+03 0.443E-01 0.427E-01 0.454E+00 0.165E-03 0.533E-03 -.461E-02
0.323E+01 0.143E+02 -.770E+03 -.319E+01 -.142E+02 0.770E+03 -.364E-01 -.249E-01 0.420E+00 -.220E-03 -.219E-03 -.460E-02
-.505E+01 -.657E+01 -.773E+03 0.503E+01 0.655E+01 0.773E+03 0.113E-01 0.126E-01 0.441E+00 0.181E-04 0.256E-03 -.472E-02
0.270E+01 0.496E+01 -.773E+03 -.270E+01 -.497E+01 0.773E+03 0.248E-02 0.157E-01 0.441E+00 0.177E-03 -.300E-03 -.486E-02
0.672E+01 -.580E+01 -.767E+03 -.669E+01 0.587E+01 0.767E+03 -.235E-01 -.750E-01 0.407E+00 -.998E-04 0.160E-04 -.439E-02
-.173E+02 -.671E+01 -.752E+03 0.173E+02 0.666E+01 0.752E+03 0.160E-01 0.460E-01 0.383E+00 -.250E-03 0.474E-03 -.497E-02
-.827E+01 0.153E+02 -.745E+03 0.838E+01 -.153E+02 0.744E+03 -.108E+00 -.310E-01 0.493E+00 -.498E-03 0.340E-04 -.481E-02
-.124E+01 -.702E+01 -.730E+03 0.119E+01 0.703E+01 0.730E+03 0.373E-01 -.102E-01 0.206E+00 -.829E-04 0.201E-03 -.521E-02
-.113E+02 0.671E+01 -.770E+03 0.113E+02 -.672E+01 0.770E+03 0.689E-01 -.516E-02 0.388E+00 -.169E-04 0.257E-04 -.446E-02
-.648E+01 -.183E+02 -.758E+03 0.649E+01 0.183E+02 0.758E+03 -.120E-01 -.281E-02 0.394E+00 -.135E-05 0.382E-04 -.508E-02
-.189E+01 -.231E+01 -.776E+03 0.185E+01 0.232E+01 0.776E+03 0.313E-01 -.131E-01 0.459E+00 0.289E-03 -.529E-03 -.456E-02
0.531E+01 -.218E+02 -.781E+03 -.530E+01 0.215E+02 0.781E+03 -.129E-01 0.247E+00 0.592E-02 0.750E-04 -.188E-03 -.470E-02
-.381E+01 0.704E+01 -.773E+03 0.384E+01 -.700E+01 0.773E+03 -.294E-01 -.513E-01 0.453E+00 -.247E-03 -.467E-03 -.428E-02
0.150E+02 0.598E+02 -.244E+04 -.146E+02 -.603E+02 0.244E+04 -.392E+00 0.463E+00 0.732E+00 -.899E-04 -.669E-04 -.151E-02
0.299E+02 0.589E+02 -.260E+04 -.299E+02 -.590E+02 0.260E+04 -.744E-01 0.107E+00 0.998E+00 0.149E-03 -.304E-03 -.158E-02
0.712E+02 0.544E+02 -.250E+04 -.718E+02 -.555E+02 0.249E+04 0.544E+00 0.105E+01 0.204E+01 0.683E-04 0.103E-03 -.154E-02
-.924E+01 0.720E+02 -.258E+04 0.927E+01 -.720E+02 0.258E+04 -.316E-01 -.451E-01 0.733E+00 -.136E-03 -.415E-03 -.140E-02
0.268E+02 -.861E+02 -.244E+04 -.262E+02 0.870E+02 0.243E+04 -.596E+00 -.970E+00 0.264E+01 -.160E-03 0.243E-03 -.148E-02
0.144E+02 -.239E+02 -.262E+04 -.145E+02 0.241E+02 0.262E+04 0.105E+00 -.206E+00 0.927E+00 -.202E-03 -.117E-03 -.150E-02
0.523E+02 -.231E+02 -.257E+04 -.528E+02 0.234E+02 0.256E+04 0.533E+00 -.252E+00 0.132E+01 0.157E-04 0.439E-03 -.158E-02
0.729E+01 0.826E+01 -.263E+04 -.733E+01 -.818E+01 0.263E+04 0.433E-01 -.912E-01 0.994E+00 0.143E-03 -.355E-04 -.163E-02
0.105E+02 0.123E+02 -.263E+04 -.105E+02 -.125E+02 0.263E+04 0.358E-01 0.130E+00 0.984E+00 0.649E-04 -.249E-03 -.150E-02
-.973E+01 0.130E+02 -.262E+04 0.957E+01 -.130E+02 0.261E+04 0.165E+00 -.103E-01 0.971E+00 0.107E-03 0.141E-03 -.129E-02
-.314E+02 0.196E+02 -.262E+04 0.314E+02 -.196E+02 0.262E+04 0.286E-01 -.128E-01 0.941E+00 -.779E-04 -.368E-03 -.129E-02
-.819E+02 0.247E+02 -.253E+04 0.819E+02 -.248E+02 0.253E+04 -.139E-01 0.115E+00 0.328E+00 -.739E-04 -.471E-04 -.124E-02
-.179E+02 -.322E+02 -.262E+04 0.179E+02 0.322E+02 0.262E+04 -.905E-02 0.325E-01 0.103E+01 0.184E-03 0.501E-04 -.169E-02
-.441E+02 -.781E+02 -.247E+04 0.444E+02 0.780E+02 0.247E+04 -.289E+00 0.100E+00 0.460E+00 -.869E-04 0.231E-03 -.160E-02
-.345E+01 -.596E+02 -.261E+04 0.360E+01 0.598E+02 0.261E+04 -.170E+00 -.247E+00 0.104E+01 -.122E-03 -.228E-04 -.157E-02
-.464E+02 -.299E+02 -.260E+04 0.463E+02 0.299E+02 0.260E+04 0.460E-01 0.763E-02 0.100E+01 0.239E-03 0.399E-03 -.147E-02
-.182E+02 0.314E+02 -.220E+03 0.183E+02 -.321E+02 0.214E+03 -.486E-01 0.253E+00 0.686E+01 -.133E-04 -.149E-05 0.180E-03
-.212E+02 0.280E+01 -.234E+03 0.216E+02 -.393E+01 0.229E+03 -.642E+00 0.152E+01 0.554E+01 -.880E-05 -.758E-05 0.175E-03
-.117E+02 0.443E+02 -.320E+03 0.160E+02 -.487E+02 0.324E+03 -.446E+01 0.459E+01 -.366E+01 0.236E-04 -.948E-05 0.175E-03
0.195E+02 -.864E+02 -.345E+03 -.196E+02 0.928E+02 0.348E+03 -.350E-01 -.690E+01 -.389E+01 0.853E-05 0.106E-04 0.150E-03
-.114E+03 -.265E+03 -.169E+04 0.119E+03 0.305E+03 0.169E+04 -.405E+01 -.392E+02 -.471E+01 -.465E-04 -.524E-04 0.102E-02
0.160E+03 -.218E+02 -.182E+04 -.185E+03 0.819E+01 0.180E+04 0.251E+02 0.143E+02 0.286E+02 0.401E-04 0.140E-04 0.946E-03
-.184E+03 0.258E+03 -.170E+04 0.203E+03 -.288E+03 0.172E+04 -.192E+02 0.302E+02 -.250E+02 -.801E-04 0.807E-05 0.966E-03
0.276E+03 0.864E+02 -.171E+04 -.323E+03 -.960E+02 0.172E+04 0.461E+02 0.931E+01 -.791E+01 0.456E-04 -.406E-04 0.992E-03
-.132E+03 -.502E+02 -.182E+04 0.133E+03 0.555E+02 0.184E+04 -.130E+01 -.517E+01 -.175E+02 -.472E-04 -.581E-04 0.967E-03
-----------------------------------------------------------------------------------------------
-.414E+02 -.892E+01 0.215E+02 -.284E-12 -.355E-13 0.864E-11 0.414E+02 0.892E+01 -.214E+02 -.674E-04 -.163E-03 -.202E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99312 6.36219 0.03119 0.001977 0.002671 -0.012644
9.60958 8.76383 0.02612 0.002272 0.002538 -0.008233
8.22437 6.36329 0.03623 0.001683 0.003838 -0.008156
6.83672 8.76286 0.03895 0.004461 0.002625 0.002770
12.37854 3.96114 0.03299 -0.002846 0.003170 -0.015917
10.99601 1.55986 0.03577 -0.002397 0.000480 -0.006808
9.60955 3.96255 0.03385 0.002928 0.000451 -0.004160
2.67882 1.56115 0.02485 0.001536 -0.002921 -0.012819
15.15331 8.76317 0.04319 -0.000488 0.002665 0.000210
13.76452 6.36386 0.03137 0.001703 0.005215 -0.015078
12.37896 8.76339 0.03285 0.000816 0.002216 -0.008880
5.45241 6.36244 0.03488 0.000603 0.005247 -0.011808
8.22286 1.56100 0.03390 0.004209 0.000569 -0.006218
6.83907 3.96139 0.03835 0.003735 0.001449 -0.015532
5.45115 1.56006 0.03337 0.003969 0.000844 -0.013501
4.06545 3.96071 0.03141 0.000885 0.003948 -0.026498
12.37883 7.15936 2.32494 0.001656 -0.001192 -0.004120
10.99068 4.75734 2.33055 0.011706 -0.007829 -0.007499
9.60762 7.16170 2.32726 0.005094 0.000961 -0.008850
13.76490 4.75888 2.31788 -0.005160 -0.006677 -0.022264
10.99370 9.55835 2.32890 0.002221 0.001305 -0.000757
4.06526 2.35613 2.32195 -0.006020 -0.003576 -0.022521
8.22495 9.55855 2.32384 0.003687 0.005426 -0.005690
12.37976 2.35319 2.32648 -0.000662 -0.008815 -0.007700
8.22236 4.76010 2.33322 -0.001832 -0.003062 -0.011141
6.83484 7.15698 2.33648 -0.005114 -0.004998 -0.006613
5.45163 4.75795 2.32628 -0.007205 -0.009238 -0.021713
15.15452 7.15666 2.33311 -0.001722 -0.005163 -0.001363
9.61054 2.35502 2.32853 0.001221 -0.011212 0.002812
13.76513 9.55884 2.33145 -0.000518 -0.009582 0.004581
6.83768 2.35723 2.33038 -0.003843 -0.004720 -0.007915
16.53893 9.54771 2.34470 -0.001383 -0.007858 0.009321
5.45612 3.14712 4.57825 -0.012886 -0.016677 -0.007117
4.05838 5.54725 4.56687 -0.003485 -0.010413 -0.001690
2.66528 3.14558 4.56843 -0.006242 -0.008017 -0.009925
12.37134 5.54735 4.57487 0.006113 -0.007028 0.003491
6.84074 0.75450 4.58789 0.001023 -0.007367 0.012315
10.99342 7.95143 4.58472 -0.003910 -0.004893 0.011507
4.06314 0.75188 4.58324 -0.001919 -0.000787 0.005890
13.76488 7.95945 4.58276 -0.000260 -0.011055 0.014663
9.60727 5.54761 4.59002 0.008045 -0.008674 -0.015992
8.23369 3.14926 4.58864 -0.001713 -0.010001 -0.004234
6.83615 5.54727 4.58664 -0.020557 -0.004634 -0.007132
10.98773 3.14841 4.59223 0.000779 -0.017335 0.017431
8.22254 7.95599 4.58399 -0.001619 0.004344 -0.000023
1.28808 0.74674 4.58666 -0.008512 -0.004368 0.015183
5.45109 7.93553 4.61958 -0.001452 -0.029864 0.035568
9.61047 0.74976 4.59164 -0.002830 -0.015673 0.022966
6.84915 3.91676 6.87468 0.006987 0.001388 0.020528
5.45005 1.53301 6.88686 -0.009762 -0.002179 -0.023250
4.03461 3.90539 6.82272 0.001902 -0.011981 -0.026368
8.22350 1.54051 6.90186 -0.007935 -0.011867 -0.006487
5.44576 6.32295 6.88105 -0.032452 -0.037817 0.087465
15.14126 8.75190 6.89685 -0.001372 -0.022035 -0.003716
13.73615 6.35118 6.84460 0.002353 -0.020676 -0.017371
12.37286 8.75016 6.88667 0.001045 -0.015878 -0.002939
2.66872 1.53106 6.88381 -0.005841 0.003610 -0.015699
12.36430 3.94144 6.88619 -0.001165 -0.011353 -0.029336
10.98886 1.54279 6.89273 -0.005169 -0.009646 0.006306
9.60793 3.93858 6.91978 -0.030203 0.003077 0.029691
9.60654 8.74236 6.88566 -0.005110 0.000445 -0.007519
8.23144 6.34826 6.86777 -0.019847 -0.077120 0.082306
6.84094 8.75034 6.89463 -0.013880 -0.015606 0.001118
10.98600 6.34363 6.88868 0.009812 -0.000576 -0.016428
8.51287 3.30226 9.48376 0.089501 -0.453289 0.797327
8.12028 5.36657 8.94105 -0.210065 0.393485 0.834905
5.49588 4.85040 9.56363 -0.128906 0.206147 0.175446
4.89090 6.30536 9.55810 -0.102529 -0.492584 -0.087182
8.01925 5.67606 9.93919 0.649356 0.556786 -2.101359
4.87012 5.45232 9.05928 0.197608 0.715861 0.425048
8.53044 3.30569 10.50396 0.327436 -0.374162 -1.925574
6.32403 4.33100 11.07649 -0.779891 -0.327930 -0.673751
7.76104 4.59635 11.03610 0.100378 0.197565 2.658642
-----------------------------------------------------------------------------------
total drift: -0.000311 0.000027 -0.005871
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0665673355 eV
energy without entropy= -455.0659493530 energy(sigma->0) = -455.06636134
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.203 7.792
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.836
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.199 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.198 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.200 7.841
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.366 0.273 7.197 7.836
41 0.365 0.273 7.199 7.837
42 0.366 0.273 7.199 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.199 7.838
45 0.365 0.272 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.366 0.275 7.189 7.829
48 0.365 0.273 7.198 7.837
49 0.375 0.216 7.218 7.809
50 0.375 0.215 7.203 7.793
51 0.371 0.213 7.215 7.800
52 0.377 0.217 7.201 7.795
53 0.356 0.224 7.191 7.771
54 0.374 0.212 7.208 7.794
55 0.375 0.213 7.211 7.799
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.201 7.793
58 0.375 0.214 7.204 7.793
59 0.376 0.215 7.201 7.792
60 0.376 0.218 7.206 7.800
61 0.376 0.215 7.201 7.793
62 0.380 0.223 7.213 7.815
63 0.374 0.212 7.207 7.793
64 0.375 0.215 7.202 7.792
65 1.105 0.581 0.316 2.002
66 1.069 0.588 0.291 1.947
67 1.122 0.655 0.332 2.110
68 1.156 0.603 0.340 2.098
69 0.150 0.636 0.000 0.787
70 0.148 0.638 0.000 0.785
71 0.151 0.633 0.000 0.784
72 0.153 0.630 0.000 0.783
73 0.511 0.685 0.115 1.311
--------------------------------------------------
tot 29.25 21.27 462.24 512.75
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): 5914.972
User time (sec): 4728.496
System time (sec): 1186.476
Elapsed time (sec): 5926.499
Maximum memory used (kb): 206696.
Average memory used (kb): N/A
Minor page faults: 586461
Major page faults: 7
Voluntary context switches: 3858