iterations/neb0_image04_iter50_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.22 03:09:29
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 5 2.77 10 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.411 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 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 10 2.78 16 2.78 20 2.78 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.78 24 2.78 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.78 18 2.79 25 2.80
29 2.81
8 0.161 0.163 0.001- 2 2.77 4 2.77 6 2.77 15 2.77 16 2.77 5 2.77 22 2.80 24 2.80
23 2.81
9 0.911 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 2.78 12 2.78 16 2.78 20 2.79 17 2.80
28 2.81
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 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.78 27 2.79 28 2.80
26 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 12 2.77 16 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.78 10 2.78 20 2.79 27 2.80
22 2.80
17 0.744 0.746 0.080- 38 2.77 36 2.77 21 2.77 40 2.77 19 2.77 30 2.77 20 2.77 28 2.78
18 2.78 1 2.80 10 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 20 2.77 19 2.77 17 2.78 24 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.77 38 2.77 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 2.81
20 0.994 0.496 0.079- 34 2.75 35 2.77 36 2.77 17 2.77 18 2.77 28 2.77 27 2.78 22 2.78
24 2.78 5 2.78 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 17 2.77 22 2.77 38 2.77 30 2.77 37 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 31 2.78 20 2.78
39 2.78 15 2.79 8 2.80 16 2.80
23 0.244 0.995 0.080- 45 2.76 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.81
24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 32 2.77 22 2.77 18 2.78 44 2.78 20 2.78
46 2.78 6 2.78 8 2.80 5 2.80
25 0.494 0.496 0.080- 43 2.75 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 45 2.76 43 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.495 0.080- 34 2.75 43 2.76 33 2.77 26 2.77 28 2.77 25 2.77 22 2.77 31 2.77
20 2.78 14 2.79 12 2.79 16 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 2.77 17 2.78
47 2.78 9 2.80 12 2.80 10 2.81
29 0.745 0.245 0.080- 42 2.76 44 2.76 24 2.77 30 2.77 31 2.77 18 2.77 32 2.78 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.76 31 2.77 29 2.77 17 2.77 21 2.77 48 2.77 28 2.77
32 2.77 9 2.79 11 2.80 13 2.80
31 0.494 0.245 0.080- 33 2.75 30 2.77 42 2.77 29 2.77 37 2.77 21 2.77 27 2.77 25 2.77
22 2.78 13 2.79 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 24 2.77 23 2.77 30 2.77 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.327 0.157- 31 2.75 22 2.76 37 2.76 51 2.76 39 2.76 43 2.77 27 2.77 34 2.78
42 2.78 49 2.79 35 2.79 50 2.82
34 0.077 0.577 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.82
35 0.076 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.76 36 2.77 20 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 2.77 20 2.77 38 2.77 44 2.77
34 2.77 40 2.79 58 2.82 64 2.82
37 0.578 0.078 0.158- 30 2.76 33 2.76 40 2.76 42 2.77 48 2.77 21 2.77 31 2.77 38 2.78
39 2.78 50 2.80 56 2.81 52 2.81
38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 40 2.77 45 2.77 36 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- 23 2.76 33 2.76 45 2.76 21 2.77 35 2.77 38 2.77 46 2.78 22 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 48 2.76 28 2.76 37 2.76 17 2.77 38 2.77 55 2.77 47 2.77
34 2.78 36 2.79 56 2.81 54 2.81
41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 44 2.77 62 2.77 38 2.77 43 2.78
19 2.78 45 2.79 64 2.80 60 2.84
42 0.579 0.328 0.158- 44 2.75 29 2.76 48 2.77 41 2.77 37 2.77 31 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.82 52 2.82
43 0.328 0.577 0.157- 25 2.75 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 53 2.80 49 2.81
44 0.828 0.327 0.158- 42 2.75 35 2.76 48 2.76 29 2.76 41 2.77 46 2.77 36 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 46 2.76 23 2.76 39 2.76 19 2.77 38 2.77 47 2.77 62 2.78
41 2.79 43 2.79 61 2.81 63 2.82
46 0.078 0.077 0.158- 32 2.75 45 2.76 48 2.76 35 2.76 44 2.77 39 2.78 23 2.78 47 2.78
24 2.78 57 2.79 63 2.81 59 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 26 2.78
28 2.78 32 2.79 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78
47 2.78 59 2.80 52 2.81 54 2.81
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81
51 2.81
50 0.412 0.159 0.237- 56 2.76 61 2.76 49 2.76 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.77 34 2.79 53 2.80 55 2.81
49 2.81
52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.658 0.237- 49 2.78 47 2.78 62 2.79 51 2.80 55 2.80 54 2.80 63 2.80 43 2.80
34 2.82
54 0.910 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.80 53 2.80 48 2.81
40 2.81
55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.80 34 2.80
51 2.81
56 0.661 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 37 2.81
40 2.81
57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.83
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.911 0.160 0.237- 52 2.76 57 2.76 58 2.77 60 2.77 63 2.77 54 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 42 2.82 44 2.82
41 2.84
61 0.411 0.911 0.237- 50 2.76 62 2.76 56 2.77 57 2.77 64 2.77 63 2.77 38 2.80 45 2.81
39 2.81
62 0.412 0.662 0.236- 66 2.31 64 2.75 61 2.76 41 2.77 63 2.77 60 2.78 45 2.78 53 2.79
43 2.79 49 2.80
63 0.161 0.911 0.238- 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 38 2.81
36 2.82
65 0.585 0.352 0.328- 71 0.97 73 2.08 66 2.09
66 0.453 0.558 0.307- 69 0.98 65 2.09 62 2.31
67 0.241 0.507 0.331- 70 1.01 68 1.56
68 0.108 0.654 0.331- 70 0.96 67 1.56
69 0.431 0.585 0.340- 66 0.98
70 0.154 0.570 0.313- 68 0.96 67 1.01
71 0.603 0.342 0.361- 65 0.97
72 0.341 0.454 0.382-
73 0.461 0.477 0.382- 65 2.08
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)
0.660366380 0.662818610 0.000903880
0.410524370 0.912991570 0.000687550
0.410571940 0.663028580 0.001114500
0.160503920 0.912845670 0.001319940
0.910229530 0.412780520 0.000939950
0.910793860 0.162531190 0.001204090
0.660574650 0.412903630 0.001092000
0.160604120 0.162648910 0.000656740
0.910589370 0.912907450 0.001489240
0.910173960 0.663117890 0.000856980
0.660322460 0.912923670 0.000963280
0.160605020 0.662961440 0.001073210
0.660590290 0.162740140 0.001089940
0.410862580 0.412729970 0.001147770
0.410658180 0.162601340 0.000956170
0.160592890 0.412717440 0.000778320
0.743846820 0.745767710 0.079886740
0.743810720 0.495416720 0.080143010
0.493931340 0.746022420 0.079953580
0.993751680 0.495669610 0.079449230
0.494085500 0.995525000 0.080070180
0.244214680 0.245291500 0.079647980
0.244472050 0.995499810 0.079948640
0.994274660 0.244743620 0.079881230
0.494190870 0.495694720 0.080155170
0.244037450 0.745416480 0.080334170
0.244230110 0.495440000 0.079728760
0.994336870 0.745447050 0.080201750
0.744603560 0.245034160 0.080140910
0.743991580 0.995558450 0.080237750
0.494498720 0.245352680 0.080069990
0.994862260 0.994298750 0.080769660
0.328471120 0.327246720 0.157188690
0.077407760 0.577456560 0.156764440
0.076487330 0.327295850 0.156878950
0.827153310 0.577658420 0.157310150
0.578015500 0.078459730 0.157908850
0.577710950 0.828205570 0.157752400
0.327456580 0.078394440 0.157704690
0.827256920 0.828988810 0.157692240
0.578250820 0.577683640 0.157756610
0.579358030 0.327664550 0.157818500
0.327846570 0.577353600 0.157417980
0.827519510 0.327420440 0.158052120
0.327267420 0.829117800 0.157578370
0.077630430 0.077417470 0.157962890
0.078635560 0.826382740 0.158983510
0.828248980 0.077748210 0.158187520
0.413841410 0.407646220 0.236165240
0.411750030 0.159443260 0.237052520
0.160493930 0.406897040 0.234434730
0.661974770 0.160134860 0.237585740
0.162357310 0.658054470 0.236940850
0.910371860 0.910970050 0.237616550
0.908622990 0.661177520 0.235348740
0.660617460 0.911123580 0.237148100
0.160931740 0.159346300 0.236921300
0.910083180 0.410399790 0.236931150
0.911053100 0.160491210 0.237487850
0.661608250 0.410268460 0.238147330
0.411338810 0.910807380 0.237088260
0.411984420 0.661546120 0.235736410
0.161280510 0.911244380 0.237570310
0.660692680 0.660872920 0.237164760
0.584713290 0.351723000 0.328199920
0.452588320 0.557595670 0.307355700
0.241050960 0.507358480 0.331348270
0.108086290 0.654362040 0.331361910
0.430761950 0.585347180 0.339699600
0.153953490 0.570120620 0.313367300
0.603281610 0.342273530 0.361177000
0.340838900 0.454207360 0.382192490
0.461467740 0.476986780 0.381889110
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)
0.66036638 0.66281861 0.00090388
0.41052437 0.91299157 0.00068755
0.41057194 0.66302858 0.00111450
0.16050392 0.91284567 0.00131994
0.91022953 0.41278052 0.00093995
0.91079386 0.16253119 0.00120409
0.66057465 0.41290363 0.00109200
0.16060412 0.16264891 0.00065674
0.91058937 0.91290745 0.00148924
0.91017396 0.66311789 0.00085698
0.66032246 0.91292367 0.00096328
0.16060502 0.66296144 0.00107321
0.66059029 0.16274014 0.00108994
0.41086258 0.41272997 0.00114777
0.41065818 0.16260134 0.00095617
0.16059289 0.41271744 0.00077832
0.74384682 0.74576771 0.07988674
0.74381072 0.49541672 0.08014301
0.49393134 0.74602242 0.07995358
0.99375168 0.49566961 0.07944923
0.49408550 0.99552500 0.08007018
0.24421468 0.24529150 0.07964798
0.24447205 0.99549981 0.07994864
0.99427466 0.24474362 0.07988123
0.49419087 0.49569472 0.08015517
0.24403745 0.74541648 0.08033417
0.24423011 0.49544000 0.07972876
0.99433687 0.74544705 0.08020175
0.74460356 0.24503416 0.08014091
0.74399158 0.99555845 0.08023775
0.49449872 0.24535268 0.08006999
0.99486226 0.99429875 0.08076966
0.32847112 0.32724672 0.15718869
0.07740776 0.57745656 0.15676444
0.07648733 0.32729585 0.15687895
0.82715331 0.57765842 0.15731015
0.57801550 0.07845973 0.15790885
0.57771095 0.82820557 0.15775240
0.32745658 0.07839444 0.15770469
0.82725692 0.82898881 0.15769224
0.57825082 0.57768364 0.15775661
0.57935803 0.32766455 0.15781850
0.32784657 0.57735360 0.15741798
0.82751951 0.32742044 0.15805212
0.32726742 0.82911780 0.15757837
0.07763043 0.07741747 0.15796289
0.07863556 0.82638274 0.15898351
0.82824898 0.07774821 0.15818752
0.41384141 0.40764622 0.23616524
0.41175003 0.15944326 0.23705252
0.16049393 0.40689704 0.23443473
0.66197477 0.16013486 0.23758574
0.16235731 0.65805447 0.23694085
0.91037186 0.91097005 0.23761655
0.90862299 0.66117752 0.23534874
0.66061746 0.91112358 0.23714810
0.16093174 0.15934630 0.23692130
0.91008318 0.41039979 0.23693115
0.91105310 0.16049121 0.23748785
0.66160825 0.41026846 0.23814733
0.41133881 0.91080738 0.23708826
0.41198442 0.66154612 0.23573641
0.16128051 0.91124438 0.23757031
0.66069268 0.66087292 0.23716476
0.58471329 0.35172300 0.32819992
0.45258832 0.55759567 0.30735570
0.24105096 0.50735848 0.33134827
0.10808629 0.65436204 0.33136191
0.43076195 0.58534718 0.33969960
0.15395349 0.57012062 0.31336730
0.60328161 0.34227353 0.36117700
0.34083890 0.45420736 0.38219249
0.46146774 0.47698678 0.38188911
position of ions in cartesian coordinates (Angst):
10.99571630 6.36407687 0.02625989
9.61256427 8.76612160 0.01997499
8.22743460 6.36609291 0.03237891
6.83980407 8.76472074 0.03834744
12.37985036 3.96332710 0.02730782
10.99886264 1.56054910 0.03498172
9.61263444 3.96450915 0.03172523
2.68223754 1.56167940 0.01907988
15.15626797 8.76531392 0.04326601
13.76696669 6.36695042 0.02489734
12.38167399 8.76546966 0.02798561
5.45570448 6.36544826 0.03117934
8.22603930 1.56255534 0.03166539
6.84313933 3.96284174 0.03334549
5.45429788 1.56122265 0.02777905
4.06835516 3.96272144 0.02261207
12.38107959 7.16051566 2.32090253
10.99287142 4.75676157 2.32834779
9.61170394 7.16296126 2.32284439
13.76534341 4.75918970 2.30819181
10.99651791 9.55856932 2.32623190
4.06734433 2.35517521 2.31396597
8.22893923 9.55832745 2.32270087
12.38014623 2.34991472 2.32074245
8.22690250 4.75943079 2.32870107
6.83779669 7.15714331 2.33390145
5.45420084 4.75698509 2.31631283
15.15645984 7.15743683 2.33005433
9.61367862 2.35270436 2.32828678
13.76738674 9.55889049 2.33110022
6.84255728 2.35576264 2.32622638
16.54178148 9.54679543 2.34655348
5.45580153 3.14207123 4.56671067
4.05931295 5.54447006 4.55438518
2.66235511 3.14254295 4.55771198
12.37278494 5.54640823 4.57023938
6.84333682 0.75333394 4.58763306
10.99613809 7.95204575 4.58308781
4.06505352 0.75270705 4.58170171
13.76717084 7.95956606 4.58134001
9.61336804 5.54665038 4.58321012
8.23967551 3.14608304 4.58500817
6.83533192 5.54348148 4.57337210
10.98966350 3.14373920 4.59179539
8.22455293 7.96080456 4.57803181
1.28984051 0.74332664 4.58920305
5.45283501 7.93454378 4.61885452
9.61370580 0.74650225 4.59572909
6.84798381 3.91402993 6.86116998
5.44889646 1.53090023 6.88694761
4.03499291 3.90683666 6.81089449
8.22694666 1.53754065 6.90243893
5.44793041 6.31833381 6.88370332
15.14311658 8.74671190 6.90333404
13.73901490 6.34831989 6.83744869
12.37496592 8.74818603 6.88972444
2.66756198 1.52996927 6.88313535
12.36503033 3.94046844 6.88342152
10.99042829 1.54096216 6.89959499
9.60948593 3.93920747 6.91875448
9.60948594 8.74515002 6.88798594
8.23487668 6.35185901 6.84871144
6.83953737 8.74934589 6.90199066
10.98854812 6.34539526 6.89020845
8.43241552 3.37708111 9.53499947
8.10880400 5.35377500 8.92942460
5.48502341 4.87142081 9.62646664
4.82576431 6.28288081 9.62686291
8.02065632 5.62023213 9.86909292
4.86730130 5.47403377 9.10407608
8.58589795 3.28635169 10.49306321
6.29672168 4.36108840 11.10361389
7.76039796 4.57980583 11.09479997
--------------------------------------------------------------------------------------------------------
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 4602 (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) : 0.4227427E+04 (-0.2539299E+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 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14314.789874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963812
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -405106.49603715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.10969321
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00397099
eigenvalues EBANDS = 2471.28689785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.42716294 eV
energy without entropy = 4227.42319195 energy(sigma->0) = 4227.42583928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4332420E+04 (-0.3931286E+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 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14314.789874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963812
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -405106.49603715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.10969321
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00108147
eigenvalues EBANDS = -1861.12767313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.99246050 eV
energy without entropy = -104.99137902 energy(sigma->0) = -104.99210001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3215169E+03 (-0.3010355E+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 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14314.789874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963812
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -405106.49603715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.10969321
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00546455
eigenvalues EBANDS = -2182.65113758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.50937892 eV
energy without entropy = -426.51484347 energy(sigma->0) = -426.51120044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.8445689E+01 (-0.8338957E+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 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14314.789874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963812
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -405106.49603715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.10969321
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00917954
eigenvalues EBANDS = -2191.10054172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95506808 eV
energy without entropy = -434.96424762 energy(sigma->0) = -434.95812793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.2852151E+00 (-0.2843712E+00)
number of electron 674.0000010 magnetization 69.7828004
augmentation part 188.7281887 magnetization 54.6614867
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14314.789874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99238E+01 rms(broyden)= 0.99234E+01
rms(prec ) = 0.99913E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963812
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -405106.49603715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.10969321
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00924805
eigenvalues EBANDS = -2191.38582532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.24028317 eV
energy without entropy = -435.24953122 energy(sigma->0) = -435.24336585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9718
total energy-change (2. order) : 0.5741294E+02 (-0.1149520E+02)
number of electron 674.0000011 magnetization 66.5066241
augmentation part 198.5353149 magnetization 48.0376659
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.123793 electrons x Angstroem
Tr[quadrupol] -14305.664646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction 0.675639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67763E+01 rms(broyden)= 0.67762E+01
rms(prec ) = 0.69838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0549
1.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32752819
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404378.32596201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.68231130
PAW double counting = 52060.69105874 -50351.81809435
entropy T*S EENTRO = 0.00090026
eigenvalues EBANDS = -2781.39616390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.82734555 eV
energy without entropy = -377.82824580 energy(sigma->0) = -377.82764563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10055
total energy-change (2. order) :-0.1403725E+03 (-0.1773564E+02)
number of electron 674.0000010 magnetization 63.6272400
augmentation part 193.9984408 magnetization 52.3112175
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -2.019677 electrons x Angstroem
Tr[quadrupol] -14326.665818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.119336 eV
added-field ion interaction -41.152932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93362E+01 rms(broyden)= 0.93360E+01
rms(prec ) = 0.10722E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8546
1.3722 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.38006973
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -405165.28255163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.51802047
PAW double counting = 57111.21729983 -55447.79840416
entropy T*S EENTRO = 0.01052605
eigenvalues EBANDS = -2033.25585148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -518.19981497 eV
energy without entropy = -518.21034103 energy(sigma->0) = -518.20332366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10112
total energy-change (2. order) : 0.8198846E+02 (-0.7599409E+01)
number of electron 674.0000011 magnetization 62.1443301
augmentation part 199.6080832 magnetization 49.3408681
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.785547 electrons x Angstroem
Tr[quadrupol] -14318.379587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.093272 eV
added-field ion interaction 15.072612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61067E+01 rms(broyden)= 0.61065E+01
rms(prec ) = 0.76898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8176
1.6788 0.5127 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.63167758
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404660.45895068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.50284979
PAW double counting = 60113.60189035 -58483.41635873
entropy T*S EENTRO = 0.00415541
eigenvalues EBANDS = -2483.08769065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.21135069 eV
energy without entropy = -436.21550611 energy(sigma->0) = -436.21273583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) :-0.2509311E+02 (-0.4471323E+01)
number of electron 674.0000010 magnetization 59.8516164
augmentation part 199.7014361 magnetization 47.0020414
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.263743 electrons x Angstroem
Tr[quadrupol] -14309.795649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.149921 eV
added-field ion interaction -19.109279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72993E+01 rms(broyden)= 0.72991E+01
rms(prec ) = 0.10171E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8232
2.1411 0.7224 0.3032 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.39313716
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404433.30094965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.28542028
PAW double counting = 61019.46124077 -59397.95261965
entropy T*S EENTRO = 0.00602691
eigenvalues EBANDS = -2692.20778797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.30445593 eV
energy without entropy = -461.31048284 energy(sigma->0) = -461.30646490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10515
total energy-change (2. order) : 0.6178568E+02 (-0.4692507E+01)
number of electron 674.0000011 magnetization 57.9291038
augmentation part 201.5211361 magnetization 39.1916673
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 1.336078 electrons x Angstroem
Tr[quadrupol] -14318.136694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.052224 eV
added-field ion interaction 23.237546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46501E+01 rms(broyden)= 0.46497E+01
rms(prec ) = 0.54883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.3120 0.7488 0.3120 0.2759 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.83765907
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404605.95435874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.92382049
PAW double counting = 62093.93233827 -60481.90430298
entropy T*S EENTRO = 0.00531747
eigenvalues EBANDS = -2493.37032091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.51877111 eV
energy without entropy = -399.52408858 energy(sigma->0) = -399.52054360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9602
total energy-change (2. order) : 0.2294392E+02 (-0.8195216E+00)
number of electron 674.0000011 magnetization 57.0121057
augmentation part 201.4389145 magnetization 41.4213457
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.318646 electrons x Angstroem
Tr[quadrupol] -14318.413795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002970 eV
added-field ion interaction 4.591276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25081E+01 rms(broyden)= 0.25080E+01
rms(prec ) = 0.27472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
1.9892 0.7888 0.7888 0.2914 0.2914 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.24064348
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404660.94491027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.70699286
PAW double counting = 62684.67268102 -61076.46919067
entropy T*S EENTRO = 0.01311692
eigenvalues EBANDS = -2392.80526391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.57485435 eV
energy without entropy = -376.58797127 energy(sigma->0) = -376.57922666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) : 0.9708418E+00 (-0.6843287E+00)
number of electron 674.0000011 magnetization 55.9359951
augmentation part 201.1972203 magnetization 39.7981673
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.223351 electrons x Angstroem
Tr[quadrupol] -14316.576370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001459 eV
added-field ion interaction 3.218207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18642E+01 rms(broyden)= 0.18641E+01
rms(prec ) = 0.21833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
1.9507 0.8137 0.8137 0.5490 0.2747 0.2747 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.86908512
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404630.08229060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.09300642
PAW double counting = 61856.19859335 -60236.86545000
entropy T*S EENTRO = -0.00531491
eigenvalues EBANDS = -2432.82271814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.60401255 eV
energy without entropy = -375.59869764 energy(sigma->0) = -375.60224091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10067
total energy-change (2. order) :-0.1630704E+01 (-0.2356024E+00)
number of electron 674.0000011 magnetization 54.4520357
augmentation part 200.9551752 magnetization 38.6225223
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.048576 electrons x Angstroem
Tr[quadrupol] -14316.920629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 0.699916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13556E+01 rms(broyden)= 0.13556E+01
rms(prec ) = 0.14427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
2.0013 0.8808 0.8808 0.7136 0.2849 0.2849 0.1075 0.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35218458
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404650.99774370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.41371453
PAW double counting = 61879.52152966 -60259.55988805
entropy T*S EENTRO = -0.00597638
eigenvalues EBANDS = -2408.96961379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.23471694 eV
energy without entropy = -377.22874055 energy(sigma->0) = -377.23272481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) :-0.2647979E+01 (-0.1084436E+00)
number of electron 674.0000011 magnetization 52.2365416
augmentation part 200.8116229 magnetization 35.6903395
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.144956 electrons x Angstroem
Tr[quadrupol] -14317.620662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000615 eV
added-field ion interaction -2.088628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11648E+01 rms(broyden)= 0.11647E+01
rms(prec ) = 0.13116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
2.0105 0.9997 0.9997 0.6605 0.1076 0.3413 0.2811 0.2811 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56309514
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404685.89579122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.11336114
PAW double counting = 62029.59384932 -60410.54703316
entropy T*S EENTRO = -0.00716569
eigenvalues EBANDS = -2370.71408790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.88269614 eV
energy without entropy = -379.87553046 energy(sigma->0) = -379.88030758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10854
total energy-change (2. order) :-0.5909617E+01 (-0.1616634E+00)
number of electron 674.0000011 magnetization 49.7696095
augmentation part 200.5975883 magnetization 33.4662004
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.217374 electrons x Angstroem
Tr[quadrupol] -14318.519536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001382 eV
added-field ion interaction -4.429203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12158E+01 rms(broyden)= 0.12158E+01
rms(prec ) = 0.14935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7055
1.9661 1.2090 1.2090 0.6785 0.5567 0.5567 0.2801 0.2801 0.1075 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.22175267
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404727.89478451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24608446
PAW double counting = 61997.19834809 -60376.67020942
entropy T*S EENTRO = 0.00336053
eigenvalues EBANDS = -2330.90794146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.79231344 eV
energy without entropy = -385.79567396 energy(sigma->0) = -385.79343361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11318
total energy-change (2. order) :-0.4567082E+01 (-0.2119442E+00)
number of electron 674.0000011 magnetization 46.9023043
augmentation part 200.2564691 magnetization 31.6903426
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.143313 electrons x Angstroem
Tr[quadrupol] -14319.435689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000601 eV
added-field ion interaction -2.492557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92214E+00 rms(broyden)= 0.92211E+00
rms(prec ) = 0.10473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7330
1.8537 1.4765 1.4765 0.9581 0.5785 0.5785 0.1075 0.2816 0.2816 0.2642
0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.15918030
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404762.34333710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.53478309
PAW double counting = 61866.41409800 -60243.49812023
entropy T*S EENTRO = 0.00617257
eigenvalues EBANDS = -2302.64324839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.35939554 eV
energy without entropy = -390.36556811 energy(sigma->0) = -390.36145306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10885
total energy-change (2. order) :-0.4394673E+01 (-0.1130241E+00)
number of electron 674.0000011 magnetization 45.5174042
augmentation part 200.0990679 magnetization 30.8465219
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.044898 electrons x Angstroem
Tr[quadrupol] -14320.372809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -0.379007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68461E+00 rms(broyden)= 0.68457E+00
rms(prec ) = 0.69941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
1.8410 1.5445 1.5445 0.9354 0.5387 0.5387 0.4945 0.1075 0.2800 0.2800
0.2514 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27327183
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404789.77848598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.37101960
PAW double counting = 61791.13952132 -60166.94276914
entropy T*S EENTRO = 0.00155702
eigenvalues EBANDS = -2279.82925938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.75406851 eV
energy without entropy = -394.75562553 energy(sigma->0) = -394.75458752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) :-0.1725862E+01 (-0.2792517E-01)
number of electron 674.0000011 magnetization 42.1593718
augmentation part 200.0807109 magnetization 27.8509485
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.034013 electrons x Angstroem
Tr[quadrupol] -14320.679452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 0.017328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64104E+00 rms(broyden)= 0.64104E+00
rms(prec ) = 0.65603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7461
2.0472 2.0472 1.1633 0.7605 0.7605 0.7423 0.7423 0.1075 0.2805 0.2805
0.3172 0.2446 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66963220
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404795.03883569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.11915303
PAW double counting = 61781.17789541 -60156.96860878
entropy T*S EENTRO = -0.00261628
eigenvalues EBANDS = -2275.44762644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.47993033 eV
energy without entropy = -396.47731405 energy(sigma->0) = -396.47905824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11550
total energy-change (2. order) :-0.3036687E+01 (-0.8243486E-01)
number of electron 674.0000011 magnetization 39.3947773
augmentation part 200.1348589 magnetization 26.2502948
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.085258 electrons x Angstroem
Tr[quadrupol] -14320.834140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction -2.500366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62795E+00 rms(broyden)= 0.62794E+00
rms(prec ) = 0.65217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7607
2.4788 2.1293 0.9612 0.9612 0.8551 0.7483 0.7483 0.1075 0.3796 0.2809
0.2809 0.2805 0.2053 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.15175948
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404797.45638846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.13574941
PAW double counting = 61751.77968492 -60127.67393269
entropy T*S EENTRO = -0.01107804
eigenvalues EBANDS = -2271.45348848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.51661764 eV
energy without entropy = -399.50553960 energy(sigma->0) = -399.51292496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11529
total energy-change (2. order) :-0.1963290E+01 (-0.6176237E-01)
number of electron 674.0000011 magnetization 37.3533253
augmentation part 200.1670276 magnetization 25.3011085
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.125525 electrons x Angstroem
Tr[quadrupol] -14320.936573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction -5.553856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56856E+00 rms(broyden)= 0.56855E+00
rms(prec ) = 0.59275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7427
2.5845 2.1594 1.0338 1.0338 0.8224 0.8224 0.6228 0.1075 0.2806 0.2806
0.3630 0.3630 0.2516 0.2128 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.09802056
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404796.37879785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.88269797
PAW double counting = 61716.01963763 -60091.78999369
entropy T*S EENTRO = -0.01808222
eigenvalues EBANDS = -2270.30446641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.47990778 eV
energy without entropy = -401.46182556 energy(sigma->0) = -401.47388037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11151
total energy-change (2. order) :-0.1718225E+01 (-0.3245499E-01)
number of electron 674.0000011 magnetization 34.2380683
augmentation part 200.1656580 magnetization 23.0943513
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.134622 electrons x Angstroem
Tr[quadrupol] -14320.983680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction -6.358021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52376E+00 rms(broyden)= 0.52376E+00
rms(prec ) = 0.54014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7730
2.7911 2.0637 1.1549 1.1549 0.8990 0.8990 0.6323 0.5635 0.5635 0.1075
0.2806 0.2806 0.3224 0.2472 0.2056 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.29378679
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404793.72898480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.57039716
PAW double counting = 61692.44312561 -60068.10079916
entropy T*S EENTRO = -0.02107520
eigenvalues EBANDS = -2272.66565971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.19813310 eV
energy without entropy = -403.17705790 energy(sigma->0) = -403.19110803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12126
total energy-change (2. order) :-0.2616644E+01 (-0.6410597E-01)
number of electron 674.0000011 magnetization 25.7963976
augmentation part 200.1173994 magnetization 15.8324484
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.123457 electrons x Angstroem
Tr[quadrupol] -14321.192570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000446 eV
added-field ion interaction -5.830720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46577E+00 rms(broyden)= 0.46576E+00
rms(prec ) = 0.47333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
4.6805 1.9775 1.5910 1.5910 0.9550 0.9550 0.7102 0.6165 0.6165 0.1075
0.3989 0.2806 0.2806 0.3143 0.2467 0.2056 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.82117132
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404791.18593438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.43406427
PAW double counting = 61686.10325571 -60061.99698919
entropy T*S EENTRO = -0.00898944
eigenvalues EBANDS = -2275.99243140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.81477687 eV
energy without entropy = -405.80578743 energy(sigma->0) = -405.81178039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14491
total energy-change (2. order) :-0.4489545E+01 (-0.2857145E+00)
number of electron 674.0000011 magnetization 23.4819242
augmentation part 200.0306231 magnetization 17.2389862
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.085263 electrons x Angstroem
Tr[quadrupol] -14321.682092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction -3.263694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55943E+00 rms(broyden)= 0.55940E+00
rms(prec ) = 0.58399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9503
5.5651 2.0636 1.6522 1.6522 0.9620 0.9620 0.7196 0.6261 0.6261 0.4378
0.1075 0.2804 0.2804 0.3230 0.2464 0.2068 0.2035 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38843090
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404776.81570197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.69861321
PAW double counting = 61642.54050086 -60019.15245454
entropy T*S EENTRO = -0.02743617
eigenvalues EBANDS = -2292.94735046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30432196 eV
energy without entropy = -410.27688579 energy(sigma->0) = -410.29517657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11428
total energy-change (2. order) :-0.1993275E+01 (-0.2554899E-01)
number of electron 674.0000011 magnetization 23.0967097
augmentation part 200.0021508 magnetization 18.0244677
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.098843 electrons x Angstroem
Tr[quadrupol] -14321.552244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -3.488579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54894E+00 rms(broyden)= 0.54893E+00
rms(prec ) = 0.56178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
5.5416 2.0568 1.6466 1.6466 0.9609 0.9609 0.7226 0.6246 0.6246 0.4410
0.1075 0.2804 0.2804 0.3232 0.2464 0.2107 0.2047 0.1965 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16347263
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404767.02347814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79817502
PAW double counting = 61602.96246905 -59979.66221118
entropy T*S EENTRO = -0.02548037
eigenvalues EBANDS = -2302.52162023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29759700 eV
energy without entropy = -412.27211663 energy(sigma->0) = -412.28910354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.4366441E+00 (-0.2269363E-02)
number of electron 674.0000011 magnetization 23.3227479
augmentation part 200.0065662 magnetization 18.4622068
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.102028 electrons x Angstroem
Tr[quadrupol] -14321.482198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction -3.601009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54869E+00 rms(broyden)= 0.54869E+00
rms(prec ) = 0.56035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8878
5.5017 2.0189 1.6263 1.6263 0.9575 0.9575 0.5805 0.7300 0.6210 0.6210
0.4573 0.1075 0.2804 0.2804 0.3267 0.2457 0.2274 0.2051 0.1976 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05102449
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404764.40496205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36462221
PAW double counting = 61595.51576600 -59972.23206818
entropy T*S EENTRO = -0.02424241
eigenvalues EBANDS = -2305.01545737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73424110 eV
energy without entropy = -412.70999869 energy(sigma->0) = -412.72616029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10797
total energy-change (2. order) : 0.1052900E+00 (-0.4574485E-03)
number of electron 674.0000011 magnetization 24.3710888
augmentation part 200.0068392 magnetization 19.3817304
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.101709 electrons x Angstroem
Tr[quadrupol] -14321.508103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction -3.589741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54615E+00 rms(broyden)= 0.54615E+00
rms(prec ) = 0.55797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8942
5.4289 2.0290 1.4266 1.5999 1.5999 0.9514 0.9514 0.7429 0.6158 0.6158
0.4450 0.1075 0.3296 0.2793 0.2793 0.2764 0.2764 0.2459 0.2057 0.2007
0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06229372
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404765.94842587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.46720527
PAW double counting = 61600.07849467 -59976.79786155
entropy T*S EENTRO = -0.02518563
eigenvalues EBANDS = -2303.47654799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.62895115 eV
energy without entropy = -412.60376552 energy(sigma->0) = -412.62055594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10940
total energy-change (2. order) : 0.3201284E+00 (-0.1712055E-02)
number of electron 674.0000011 magnetization 28.6494670
augmentation part 200.0109817 magnetization 23.0385344
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.103712 electrons x Angstroem
Tr[quadrupol] -14321.600067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction -3.660418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52823E+00 rms(broyden)= 0.52823E+00
rms(prec ) = 0.54021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9769
5.5457 3.3227 2.1097 1.5623 1.5623 0.9410 0.9410 0.7605 0.6036 0.6036
0.5418 0.5418 0.3992 0.1075 0.2805 0.2805 0.3177 0.2499 0.2423 0.2054
0.2000 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99160522
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404771.38011953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79470890
PAW double counting = 61611.75034194 -59988.42835379
entropy T*S EENTRO = -0.02799644
eigenvalues EBANDS = -2298.02008527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30882275 eV
energy without entropy = -412.28082631 energy(sigma->0) = -412.29949061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15052
total energy-change (2. order) : 0.6282493E+00 (-0.1430162E-01)
number of electron 674.0000011 magnetization 34.0713043
augmentation part 200.0517414 magnetization 25.8880463
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.126564 electrons x Angstroem
Tr[quadrupol] -14321.754838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction -4.844605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46665E+00 rms(broyden)= 0.46663E+00
rms(prec ) = 0.47554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
6.6385 6.0213 2.1449 1.5721 1.5721 0.9634 0.9634 0.7149 0.7149 0.6764
0.6352 0.6352 0.4969 0.1075 0.2806 0.2806 0.3357 0.3023 0.2538 0.2437
0.2054 0.2001 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.80726386
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404783.16752823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75220294
PAW double counting = 61616.36328788 -59992.83471008
entropy T*S EENTRO = -0.01275027
eigenvalues EBANDS = -2285.59941573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68057341 eV
energy without entropy = -411.66782314 energy(sigma->0) = -411.67632332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16417
total energy-change (2. order) :-0.1276697E+00 (-0.2994605E-01)
number of electron 674.0000011 magnetization 34.5467878
augmentation part 200.0718459 magnetization 24.6677865
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.147757 electrons x Angstroem
Tr[quadrupol] -14321.807720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000639 eV
added-field ion interaction -5.655826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66571E+00 rms(broyden)= 0.66570E+00
rms(prec ) = 0.67478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0786
6.0799 6.3096 2.1472 1.5700 1.5700 0.9604 0.9604 0.7099 0.7099 0.6837
0.6350 0.6350 0.4956 0.1075 0.2806 0.2806 0.3358 0.3024 0.2536 0.2436
0.2054 0.2001 0.1709 0.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.99587333
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404786.66229256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.31924944
PAW double counting = 61642.17811782 -60019.02301987
entropy T*S EENTRO = -0.00864805
eigenvalues EBANDS = -2281.61859941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80824308 eV
energy without entropy = -411.79959503 energy(sigma->0) = -411.80536040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10635
total energy-change (2. order) :-0.2326303E+00 (-0.3715882E-03)
number of electron 674.0000011 magnetization 22.0282940
augmentation part 200.0692956 magnetization 12.0565684
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.148694 electrons x Angstroem
Tr[quadrupol] -14321.835738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000647 eV
added-field ion interaction -5.691685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68353E+00 rms(broyden)= 0.68353E+00
rms(prec ) = 0.69203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
8.1272 1.9010 1.9010 2.1731 1.6063 1.6063 0.9659 0.9659 0.7812 0.7812
0.6101 0.6101 0.6030 0.6030 0.1075 0.3573 0.2806 0.2806 0.3105 0.2595
0.2456 0.2379 0.2054 0.2001 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.96000605
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404787.82081153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12317523
PAW double counting = 61647.97697173 -60024.84948100
entropy T*S EENTRO = -0.00745932
eigenvalues EBANDS = -2280.43435080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04087342 eV
energy without entropy = -412.03341410 energy(sigma->0) = -412.03838698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17696
total energy-change (2. order) :-0.1225925E+01 (-0.8230687E-01)
number of electron 674.0000011 magnetization 17.3183127
augmentation part 200.0923620 magnetization 11.6135302
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.094927 electrons x Angstroem
Tr[quadrupol] -14321.011549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000264 eV
added-field ion interaction -3.633602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60548E+00 rms(broyden)= 0.60545E+00
rms(prec ) = 0.64039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1242
10.2189 2.2485 2.2485 2.1870 1.6610 1.6610 0.9955 0.9955 0.8647 0.8647
0.6025 0.6025 0.5459 0.5459 0.4158 0.1075 0.2805 0.2805 0.3219 0.3013
0.2507 0.2429 0.2002 0.2053 0.2083 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.01847196
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404740.48579018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40193531
PAW double counting = 61490.04760095 -59866.35964264
entropy T*S EENTRO = -0.02608550
eigenvalues EBANDS = -2329.87436443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26679831 eV
energy without entropy = -413.24071281 energy(sigma->0) = -413.25810314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16566
total energy-change (2. order) :-0.3692361E+00 (-0.1837750E-01)
number of electron 674.0000011 magnetization 8.9755975
augmentation part 200.0779774 magnetization 5.3409837
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.058190 electrons x Angstroem
Tr[quadrupol] -14320.392088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -1.706534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57727E+00 rms(broyden)= 0.57725E+00
rms(prec ) = 0.60695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
14.6847 2.3422 2.3422 2.2008 1.6949 1.6949 1.0775 1.0775 0.8374 0.8374
0.5957 0.5957 0.5712 0.5401 0.5401 0.1075 0.3634 0.2805 0.2805 0.3159
0.2746 0.2530 0.2426 0.2054 0.2001 0.1711 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94570498
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404711.97970333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76794721
PAW double counting = 61457.62795996 -59834.21920877
entropy T*S EENTRO = -0.01836008
eigenvalues EBANDS = -2359.77145056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63603437 eV
energy without entropy = -413.61767429 energy(sigma->0) = -413.62991434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16935
total energy-change (2. order) :-0.8325777E+00 (-0.2571098E-01)
number of electron 674.0000011 magnetization 5.0010960
augmentation part 200.0926437 magnetization 3.6258129
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.014568 electrons x Angstroem
Tr[quadrupol] -14319.487889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.253366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37822E+00 rms(broyden)= 0.37821E+00
rms(prec ) = 0.39997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
16.0820 2.3442 2.3442 2.1881 1.6689 1.6689 1.1099 1.1099 0.7859 0.7859
0.6215 0.6215 0.5411 0.5411 0.5702 0.1075 0.3722 0.2806 0.2806 0.3177
0.2718 0.2593 0.2431 0.2053 0.2000 0.2142 0.1714 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39896573
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404670.19163780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55819361
PAW double counting = 61429.52741221 -59806.59440432
entropy T*S EENTRO = 0.01494588
eigenvalues EBANDS = -2402.19316355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46861202 eV
energy without entropy = -414.48355790 energy(sigma->0) = -414.47359398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14758
total energy-change (2. order) :-0.8350858E+00 (-0.5475395E-02)
number of electron 674.0000011 magnetization 4.9280826
augmentation part 200.1275123 magnetization 4.0705897
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.004921 electrons x Angstroem
Tr[quadrupol] -14319.053738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.070908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26770E+00 rms(broyden)= 0.26770E+00
rms(prec ) = 0.28971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
16.0529 2.3659 2.3659 2.1805 1.6622 1.6622 1.1106 1.1106 0.7745 0.7745
0.6271 0.6271 0.5682 0.5286 0.5286 0.1075 0.3645 0.2805 0.2805 0.3154
0.2312 0.2312 0.2695 0.2541 0.2427 0.2054 0.2001 0.1711 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58142948
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404650.59414125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57949856
PAW double counting = 61427.20666974 -59804.53475845
entropy T*S EENTRO = 0.00907209
eigenvalues EBANDS = -2421.56254426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30369787 eV
energy without entropy = -415.31276996 energy(sigma->0) = -415.30672190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) :-0.5237870E-01 (-0.1299439E-03)
number of electron 674.0000011 magnetization 5.0526724
augmentation part 200.1328792 magnetization 4.2221653
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.005713 electrons x Angstroem
Tr[quadrupol] -14319.000642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.065273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25840E+00 rms(broyden)= 0.25840E+00
rms(prec ) = 0.28061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
16.2436 2.5253 2.5253 2.1217 1.6628 1.6628 1.1058 1.1058 0.7020 0.7020
0.7660 0.7660 0.6240 0.6240 0.5719 0.5352 0.5352 0.1075 0.3612 0.2806
0.2806 0.3164 0.2805 0.2526 0.2428 0.2298 0.2054 0.2001 0.1710 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58706409
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404648.72066145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51928970
PAW double counting = 61433.99954961 -59811.39491175
entropy T*S EENTRO = 0.00854244
eigenvalues EBANDS = -2423.36602543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35607657 eV
energy without entropy = -415.36461901 energy(sigma->0) = -415.35892405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12503
total energy-change (2. order) :-0.1908011E+00 (-0.7801351E-03)
number of electron 674.0000011 magnetization 3.9618802
augmentation part 200.1500807 magnetization 3.1725134
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.006900 electrons x Angstroem
Tr[quadrupol] -14318.756834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.078830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25244E+00 rms(broyden)= 0.25244E+00
rms(prec ) = 0.27611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
18.1873 2.5643 2.5643 1.8859 1.7515 1.7515 1.1030 1.1030 1.0531 1.0531
0.7778 0.7778 0.5795 0.5795 0.5824 0.5824 0.5894 0.1075 0.3897 0.2806
0.2806 0.3322 0.3065 0.2669 0.2501 0.2422 0.2054 0.2001 0.1710 0.1787
0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57350604
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404640.60465419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29437985
PAW double counting = 61462.57958935 -59840.26364670
entropy T*S EENTRO = 0.00854814
eigenvalues EBANDS = -2431.14567644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54687772 eV
energy without entropy = -415.55542586 energy(sigma->0) = -415.54972710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15497
total energy-change (2. order) :-0.4556785E+00 (-0.3484682E-02)
number of electron 674.0000011 magnetization 2.0836236
augmentation part 200.1997647 magnetization 1.5621367
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.017991 electrons x Angstroem
Tr[quadrupol] -14317.935039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.903375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16230E+00 rms(broyden)= 0.16229E+00
rms(prec ) = 0.17749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
20.6239 2.3398 2.3398 2.0671 2.0671 1.5894 1.2546 1.2546 1.1116 1.1116
0.7761 0.7761 0.6153 0.6153 0.6232 0.5586 0.5586 0.5052 0.1075 0.2806
0.2806 0.3552 0.3190 0.3046 0.2562 0.2499 0.2425 0.2054 0.2001 0.1773
0.1710 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55570372
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404611.22036262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61947119
PAW double counting = 61530.92985015 -59909.47067241
entropy T*S EENTRO = 0.00435880
eigenvalues EBANDS = -2460.43198126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00255621 eV
energy without entropy = -416.00691501 energy(sigma->0) = -416.00400914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15055
total energy-change (2. order) :-0.2816217E+00 (-0.2456119E-02)
number of electron 674.0000011 magnetization 1.5413924
augmentation part 200.2308941 magnetization 1.4057233
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.054524 electrons x Angstroem
Tr[quadrupol] -14317.374165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction 3.551189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11753E+00 rms(broyden)= 0.11753E+00
rms(prec ) = 0.12356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
21.3505 2.3012 2.3012 2.1841 2.1841 1.5481 1.3044 1.3044 1.1372 1.1372
0.8145 0.8145 0.6239 0.6239 0.6433 0.5369 0.5369 0.4598 0.4598 0.1075
0.2806 0.2806 0.3500 0.3134 0.2801 0.2505 0.2505 0.2431 0.2054 0.2001
0.1772 0.1710 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.20343946
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404587.90598155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14762907
PAW double counting = 61544.49334125 -59923.38241072
entropy T*S EENTRO = 0.00158197
eigenvalues EBANDS = -2485.85285366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28417795 eV
energy without entropy = -416.28575992 energy(sigma->0) = -416.28470528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12786
total energy-change (2. order) :-0.1678468E+00 (-0.6625103E-03)
number of electron 674.0000011 magnetization 1.5880043
augmentation part 200.2379465 magnetization 1.5633866
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.066017 electrons x Angstroem
Tr[quadrupol] -14317.027269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction 4.693662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97343E-01 rms(broyden)= 0.97341E-01
rms(prec ) = 0.10010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
21.6969 2.2889 2.2889 2.1455 2.1455 1.6424 1.3368 1.3368 1.1515 1.1515
0.8516 0.8516 0.6343 0.6343 0.6442 0.5658 0.5658 0.5092 0.5092 0.1075
0.3610 0.2806 0.2806 0.3237 0.3033 0.2773 0.2507 0.2428 0.2428 0.2054
0.2001 0.1771 0.1710 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.34587206
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404576.31595996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92075482
PAW double counting = 61546.69620251 -59925.59999374
entropy T*S EENTRO = 0.00051904
eigenvalues EBANDS = -2498.51049570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45202474 eV
energy without entropy = -416.45254378 energy(sigma->0) = -416.45219776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11330
total energy-change (2. order) :-0.9024029E-01 (-0.3092083E-03)
number of electron 674.0000011 magnetization 1.5377855
augmentation part 200.2339598 magnetization 1.4962453
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.065379 electrons x Angstroem
Tr[quadrupol] -14316.794746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction 4.648303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82087E-01 rms(broyden)= 0.82086E-01
rms(prec ) = 0.84910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
22.1448 2.2147 2.2147 2.1259 2.1259 1.8367 1.3473 1.3473 1.1350 1.1350
0.9014 0.9014 0.6597 0.6597 0.6514 0.5947 0.5947 0.5455 0.5455 0.4109
0.1075 0.2806 0.2806 0.3478 0.3109 0.2913 0.2527 0.2493 0.2423 0.2054
0.2001 0.2219 0.1772 0.1710 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.30051555
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404570.02030940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82805696
PAW double counting = 61546.77501079 -59925.57325459
entropy T*S EENTRO = 0.00023921
eigenvalues EBANDS = -2504.86359976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54226503 eV
energy without entropy = -416.54250424 energy(sigma->0) = -416.54234477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11423
total energy-change (2. order) :-0.9319007E-01 (-0.3275252E-03)
number of electron 674.0000011 magnetization 1.1697906
augmentation part 200.2303460 magnetization 1.1244487
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.068117 electrons x Angstroem
Tr[quadrupol] -14316.545546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction 4.842946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69843E-01 rms(broyden)= 0.69842E-01
rms(prec ) = 0.72591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
22.7968 2.1616 2.1616 2.3545 2.3545 2.0040 1.2332 1.2332 1.0617 1.0617
1.0376 1.0376 0.7339 0.7339 0.6820 0.5987 0.5987 0.5751 0.5751 0.5111
0.1075 0.3564 0.2806 0.2806 0.3210 0.3096 0.2719 0.2497 0.2446 0.2446
0.2054 0.2001 0.1710 0.1672 0.1775 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.49514796
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404562.96208152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73821290
PAW double counting = 61543.37227450 -59922.02076525
entropy T*S EENTRO = 0.00040280
eigenvalues EBANDS = -2512.26972272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63545510 eV
energy without entropy = -416.63585790 energy(sigma->0) = -416.63558937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12517
total energy-change (2. order) :-0.1228130E+00 (-0.6967680E-03)
number of electron 674.0000011 magnetization 1.0044187
augmentation part 200.2287690 magnetization 1.0068213
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.076300 electrons x Angstroem
Tr[quadrupol] -14316.102155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction 5.197136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58972E-01 rms(broyden)= 0.58970E-01
rms(prec ) = 0.62885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
23.0405 2.5424 2.5424 2.1710 2.1710 2.1940 1.1875 1.1875 1.1417 1.1417
1.1758 0.9563 0.8051 0.8051 0.7175 0.6097 0.6097 0.5586 0.5586 0.5455
0.4518 0.1075 0.2806 0.2806 0.3521 0.3150 0.3040 0.2677 0.2506 0.2428
0.2428 0.2054 0.2001 0.1771 0.1710 0.1691 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.84930323
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404549.58282806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60157480
PAW double counting = 61539.81304956 -59918.28651002
entropy T*S EENTRO = -0.00014072
eigenvalues EBANDS = -2526.16379307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75826807 eV
energy without entropy = -416.75812734 energy(sigma->0) = -416.75822116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12697
total energy-change (2. order) :-0.6127640E-01 (-0.8770141E-03)
number of electron 674.0000011 magnetization 0.9512533
augmentation part 200.2268308 magnetization 0.9552474
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.079217 electrons x Angstroem
Tr[quadrupol] -14315.576803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction 4.923061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59236E-01 rms(broyden)= 0.59235E-01
rms(prec ) = 0.63779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
23.1495 3.5614 2.1816 2.1816 2.1189 2.1189 1.6853 1.2133 1.2133 1.1851
1.1851 0.8591 0.8591 0.7271 0.7271 0.6115 0.6115 0.6485 0.5682 0.5682
0.5912 0.1075 0.2806 0.2806 0.3608 0.3476 0.3120 0.2964 0.2645 0.2509
0.2425 0.2415 0.2054 0.2001 0.1772 0.1710 0.1686 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57521527
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404534.46930429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51737014
PAW double counting = 61541.03754309 -59919.38974470
entropy T*S EENTRO = -0.00010318
eigenvalues EBANDS = -2541.10159700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81954446 eV
energy without entropy = -416.81944128 energy(sigma->0) = -416.81951007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12635
total energy-change (2. order) :-0.2823981E-01 (-0.9468422E-03)
number of electron 674.0000011 magnetization 0.6418515
augmentation part 200.2276033 magnetization 0.6216583
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.071157 electrons x Angstroem
Tr[quadrupol] -14315.091812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 3.997592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55332E-01 rms(broyden)= 0.55331E-01
rms(prec ) = 0.57661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
23.3576 4.1806 2.1908 2.1908 2.1247 2.1247 1.7674 1.2353 1.2353 1.1636
1.1636 0.9063 0.9063 0.7644 0.7644 0.6112 0.6112 0.6667 0.5665 0.5665
0.5700 0.4263 0.1075 0.3566 0.2806 0.2806 0.3165 0.3017 0.3017 0.2634
0.2505 0.2420 0.2420 0.2054 0.2001 0.1772 0.1710 0.1685 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64978161
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404521.20999995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46414727
PAW double counting = 61543.53472413 -59921.85007403
entropy T*S EENTRO = -0.00036382
eigenvalues EBANDS = -2553.44707570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84778427 eV
energy without entropy = -416.84742045 energy(sigma->0) = -416.84766299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12214
total energy-change (2. order) :-0.8703791E-01 (-0.7488756E-03)
number of electron 674.0000011 magnetization 0.3355168
augmentation part 200.2291043 magnetization 0.3345865
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.064070 electrons x Angstroem
Tr[quadrupol] -14314.767428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction 3.408257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39006E-01 rms(broyden)= 0.39005E-01
rms(prec ) = 0.42203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
23.6024 4.9338 2.1868 2.1868 2.2842 2.2842 1.9149 1.2458 1.2458 1.0630
1.0630 1.0723 1.0723 0.8140 0.8140 0.6813 0.6141 0.6141 0.5956 0.5956
0.5534 0.5534 0.1075 0.3801 0.2806 0.2806 0.3507 0.3114 0.3068 0.2716
0.2583 0.2504 0.2430 0.2408 0.2054 0.2001 0.1772 0.1710 0.1685 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.06047420
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404511.62957222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36096330
PAW double counting = 61540.38148049 -59918.65309722
entropy T*S EENTRO = -0.00007980
eigenvalues EBANDS = -2562.46606714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93482218 eV
energy without entropy = -416.93474238 energy(sigma->0) = -416.93479558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12418
total energy-change (2. order) :-0.1048150E+00 (-0.8335121E-03)
number of electron 674.0000011 magnetization 0.1498060
augmentation part 200.2324438 magnetization 0.1547220
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.051766 electrons x Angstroem
Tr[quadrupol] -14314.502402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 2.444844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29404E-01 rms(broyden)= 0.29403E-01
rms(prec ) = 0.31549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
23.6248 6.6189 2.1835 2.1835 2.2974 2.2974 2.2377 1.2469 1.2469 1.0848
1.0848 1.1442 1.1442 0.8386 0.8386 0.6148 0.6148 0.6399 0.6352 0.6352
0.5598 0.5598 0.4766 0.1075 0.2806 0.2806 0.3629 0.3388 0.3143 0.2999
0.2054 0.2001 0.2674 0.2519 0.2492 0.2416 0.2416 0.1772 0.1710 0.1685
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09710319
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404504.05367790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24784738
PAW double counting = 61539.66144447 -59917.91861371
entropy T*S EENTRO = 0.00022206
eigenvalues EBANDS = -2569.08503889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03963717 eV
energy without entropy = -417.03985923 energy(sigma->0) = -417.03971119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11936
total energy-change (2. order) :-0.7544945E-01 (-0.5527525E-03)
number of electron 674.0000011 magnetization 0.1556440
augmentation part 200.2319505 magnetization 0.1625550
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.041198 electrons x Angstroem
Tr[quadrupol] -14314.342487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 1.822789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23487E-01 rms(broyden)= 0.23486E-01
rms(prec ) = 0.24942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
23.4910 8.2378 2.4149 2.3316 2.3316 2.1846 2.1846 1.2435 1.2435 1.1689
1.1689 1.0984 1.0984 0.8611 0.8611 0.6821 0.6821 0.6125 0.6125 0.6408
0.5617 0.5617 0.5681 0.1075 0.3941 0.2806 0.2806 0.3538 0.3258 0.3080
0.2992 0.2054 0.2001 0.2658 0.2511 0.2453 0.2409 0.2425 0.1772 0.1710
0.1685 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47507702
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404499.90188507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16966008
PAW double counting = 61542.76305385 -59921.05009285
entropy T*S EENTRO = 0.00037814
eigenvalues EBANDS = -2572.58235403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11508663 eV
energy without entropy = -417.11546477 energy(sigma->0) = -417.11521268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.6540099E-01 (-0.2449909E-03)
number of electron 674.0000011 magnetization 0.0190701
augmentation part 200.2309609 magnetization 0.0136018
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.029920 electrons x Angstroem
Tr[quadrupol] -14314.278581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.234533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15102E-01 rms(broyden)= 0.15102E-01
rms(prec ) = 0.16885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
23.6239 9.5001 2.5034 2.5034 2.4033 2.1836 2.1836 1.2371 1.2371 1.0966
1.0966 1.1016 1.1016 0.8675 0.8675 0.8438 0.7833 0.7833 0.6123 0.6123
0.5588 0.5588 0.5510 0.5510 0.1075 0.2806 0.2806 0.3683 0.3516 0.3160
0.3055 0.2957 0.2054 0.2001 0.2659 0.2508 0.2438 0.2438 0.2401 0.1772
0.1710 0.1685 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88684499
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404498.67981667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10184557
PAW double counting = 61547.37638581 -59925.73629137
entropy T*S EENTRO = 0.00019044
eigenvalues EBANDS = -2573.14072260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18048762 eV
energy without entropy = -417.18067806 energy(sigma->0) = -417.18055110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11343
total energy-change (2. order) :-0.5973449E-01 (-0.1701857E-03)
number of electron 674.0000011 magnetization -0.1136657
augmentation part 200.2325434 magnetization -0.1006135
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.019959 electrons x Angstroem
Tr[quadrupol] -14314.263023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.764002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11839E-01 rms(broyden)= 0.11838E-01
rms(prec ) = 0.13470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
23.8190 10.3916 2.6096 2.6096 2.3749 2.1818 2.1818 1.5616 1.2346 1.2346
1.0962 1.0962 1.0415 1.0415 0.8450 0.8450 0.7246 0.7246 0.6121 0.6121
0.5593 0.5593 0.5878 0.5878 0.1075 0.3917 0.2806 0.2806 0.3563 0.3387
0.3072 0.3072 0.2815 0.2054 0.2001 0.2653 0.2509 0.2435 0.2413 0.2421
0.1772 0.1710 0.1685 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.41632835
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404498.42842961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04014231
PAW double counting = 61546.22631050 -59924.62962500
entropy T*S EENTRO = 0.00017749
eigenvalues EBANDS = -2572.87620236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24022211 eV
energy without entropy = -417.24039960 energy(sigma->0) = -417.24028127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10969
total energy-change (2. order) :-0.4704131E-01 (-0.8468050E-04)
number of electron 674.0000011 magnetization -0.1091762
augmentation part 200.2349644 magnetization -0.0740756
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.011720 electrons x Angstroem
Tr[quadrupol] -14314.253245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.413650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10997E-01 rms(broyden)= 0.10996E-01
rms(prec ) = 0.11753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
23.9431 11.0076 2.6238 2.6238 1.9172 1.9172 1.9723 1.6023 1.6023 0.9340
0.9340 0.8122 0.8122 0.7189 0.7189 0.5789 0.5789 0.5884 0.5884 0.4568
0.4568 0.3614 0.3614 0.3516 0.1539 0.1770 0.1727 0.1687 0.1662 0.2002
0.2046 0.3216 0.3124 0.3007 0.2404 0.2420 0.2433 0.2515 0.2648 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06598400
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404498.22723532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99335264
PAW double counting = 61544.16668314 -59922.58192299
entropy T*S EENTRO = 0.00024187
eigenvalues EBANDS = -2572.71544298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28726342 eV
energy without entropy = -417.28750529 energy(sigma->0) = -417.28734404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10370
total energy-change (2. order) :-0.2265820E-01 (-0.1960720E-04)
number of electron 674.0000011 magnetization -0.0468062
augmentation part 200.2336908 magnetization -0.0125069
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.006461 electrons x Angstroem
Tr[quadrupol] -14314.251706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.228026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86189E-02 rms(broyden)= 0.86187E-02
rms(prec ) = 0.10057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
23.8099 11.4559 2.5025 2.5025 2.4252 1.9205 1.9205 1.5900 1.5900 0.9283
0.9283 1.0574 0.7060 0.7060 0.7227 0.5762 0.5762 0.6228 0.6228 0.5188
0.4109 0.4109 0.3838 0.3566 0.3427 0.3180 0.3038 0.3038 0.1553 0.1770
0.1727 0.1662 0.1687 0.2002 0.2047 0.2675 0.2616 0.2514 0.2428 0.2406
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88036271
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404498.59365949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97638402
PAW double counting = 61544.15345185 -59922.55341265
entropy T*S EENTRO = 0.00020963
eigenvalues EBANDS = -2572.18433391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30992161 eV
energy without entropy = -417.31013124 energy(sigma->0) = -417.30999149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) :-0.1235418E-01 (-0.1310383E-04)
number of electron 674.0000011 magnetization -0.0272360
augmentation part 200.2326136 magnetization -0.0072307
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.001781 electrons x Angstroem
Tr[quadrupol] -14314.262805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.057544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63278E-02 rms(broyden)= 0.63276E-02
rms(prec ) = 0.83289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
23.7846 11.6985 2.5689 2.5466 2.5466 1.9155 1.9155 1.6036 1.6036 1.2607
0.9289 0.9289 0.6986 0.6986 0.7135 0.7135 0.5764 0.5764 0.5508 0.5508
0.4699 0.4699 0.3797 0.3517 0.3517 0.1622 0.1661 0.1688 0.1741 0.1769
0.3263 0.3077 0.3077 0.2057 0.2001 0.2872 0.2662 0.2531 0.2531 0.2413
0.2413 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70988206
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404499.25969259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96964534
PAW double counting = 61543.57391853 -59921.95977034
entropy T*S EENTRO = 0.00019898
eigenvalues EBANDS = -2571.36753399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32227579 eV
energy without entropy = -417.32247477 energy(sigma->0) = -417.32234212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8435
total energy-change (2. order) :-0.5763583E-02 (-0.4944242E-05)
number of electron 674.0000011 magnetization -0.0203796
augmentation part 200.2319975 magnetization -0.0078622
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.000520 electrons x Angstroem
Tr[quadrupol] -14314.276484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.016793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43218E-02 rms(broyden)= 0.43217E-02
rms(prec ) = 0.56060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
23.7632 11.8228 2.6768 2.6768 2.5847 1.9250 1.9250 1.5930 1.5930 1.3624
0.9434 0.9434 0.7106 0.7106 0.7666 0.7666 0.5775 0.5775 0.5669 0.5401
0.5401 0.5194 0.4056 0.3636 0.3636 0.3488 0.1641 0.1662 0.1688 0.1750
0.1768 0.3233 0.2001 0.2058 0.3116 0.3041 0.2794 0.2655 0.2523 0.2484
0.2408 0.2408 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63554475
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404499.86199786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96607132
PAW double counting = 61543.00995914 -59921.39385013
entropy T*S EENTRO = 0.00020032
eigenvalues EBANDS = -2570.69504313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32803937 eV
energy without entropy = -417.32823969 energy(sigma->0) = -417.32810615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8103
total energy-change (2. order) :-0.3460965E-02 (-0.4129964E-05)
number of electron 674.0000011 magnetization 0.0011158
augmentation part 200.2320712 magnetization 0.0087445
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.003636 electrons x Angstroem
Tr[quadrupol] -14314.296181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.106630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32705E-02 rms(broyden)= 0.32703E-02
rms(prec ) = 0.40678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5233
23.7147 11.9621 3.2204 2.5624 2.5624 1.9457 1.9457 1.5840 1.5840 1.5685
0.9431 0.9431 0.9900 0.7383 0.7383 0.7277 0.6281 0.6281 0.5743 0.5743
0.5470 0.5470 0.4083 0.3893 0.3568 0.3568 0.3470 0.1615 0.1661 0.1687
0.1738 0.1769 0.3134 0.3115 0.3003 0.2001 0.2052 0.2723 0.2654 0.2519
0.2457 0.2426 0.2406 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54570748
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404500.61777111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96446358
PAW double counting = 61542.35106086 -59920.73839692
entropy T*S EENTRO = 0.00021690
eigenvalues EBANDS = -2569.84785736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33150034 eV
energy without entropy = -417.33171724 energy(sigma->0) = -417.33157264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8162
total energy-change (2. order) :-0.2176636E-02 (-0.4663610E-05)
number of electron 674.0000011 magnetization 0.0173313
augmentation part 200.2322565 magnetization 0.0188639
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.007165 electrons x Angstroem
Tr[quadrupol] -14314.319657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.167373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20307E-02 rms(broyden)= 0.20303E-02
rms(prec ) = 0.24571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
17.0346 11.9651 3.0893 2.1511 2.1511 2.1623 1.8617 1.1149 1.1149 1.0377
0.9682 0.7992 0.7992 0.6948 0.6948 0.6048 0.6048 0.5512 0.5512 0.4370
0.4023 0.3737 0.3421 0.2756 0.2756 0.1661 0.1685 0.1704 0.1771 0.1999
0.3142 0.3111 0.2984 0.2338 0.2338 0.2706 0.2649 0.2401 0.2462 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48496276
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404501.51336511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96539638
PAW double counting = 61541.97088050 -59920.36077915
entropy T*S EENTRO = 0.00021013
eigenvalues EBANDS = -2568.89205872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33367697 eV
energy without entropy = -417.33388711 energy(sigma->0) = -417.33374702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7108
total energy-change (2. order) :-0.4554548E-03 (-0.1984465E-05)
number of electron 674.0000011 magnetization 0.0120900
augmentation part 200.2319479 magnetization 0.0100464
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.010101 electrons x Angstroem
Tr[quadrupol] -14314.307200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.597624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18707E-02 rms(broyden)= 0.18704E-02
rms(prec ) = 0.24286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
17.0766 12.0283 3.7377 2.1304 2.1304 2.1632 1.9026 1.1421 1.1421 1.0302
1.0200 0.8288 0.8288 0.7528 0.7528 0.6209 0.6209 0.5384 0.5384 0.4332
0.4332 0.3802 0.3719 0.2936 0.2936 0.1661 0.1685 0.1704 0.1771 0.3258
0.1999 0.3126 0.3002 0.2286 0.2286 0.2775 0.2401 0.2462 0.2462 0.2694
0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05471056
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.00255268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96804048
PAW double counting = 61541.83593853 -59920.22147447
entropy T*S EENTRO = 0.00022408
eigenvalues EBANDS = -2567.98009514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33413243 eV
energy without entropy = -417.33435651 energy(sigma->0) = -417.33420712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6744
total energy-change (2. order) :-0.4742460E-03 (-0.9202865E-06)
number of electron 674.0000011 magnetization -0.0007274
augmentation part 200.2318017 magnetization -0.0018221
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.012807 electrons x Angstroem
Tr[quadrupol] -14314.303475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.948750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16331E-02 rms(broyden)= 0.16328E-02
rms(prec ) = 0.22885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
18.4649 11.9097 4.0049 2.1192 2.1192 2.2049 1.9657 1.0951 1.0951 1.2094
1.0364 0.8862 0.8862 0.7771 0.7771 0.6097 0.6097 0.5501 0.5501 0.4774
0.4774 0.3852 0.3763 0.1661 0.1685 0.1704 0.1771 0.3446 0.2002 0.3201
0.3201 0.3131 0.2209 0.2209 0.2866 0.2686 0.2686 0.2407 0.2463 0.2463
0.2724 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.70358264
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.37009686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96880831
PAW double counting = 61541.78735216 -59920.17436834
entropy T*S EENTRO = 0.00021813
eigenvalues EBANDS = -2567.26117895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33460668 eV
energy without entropy = -417.33482481 energy(sigma->0) = -417.33467939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5926
total energy-change (2. order) :-0.2531884E-03 (-0.3340790E-06)
number of electron 674.0000011 magnetization -0.0108318
augmentation part 200.2318334 magnetization -0.0094153
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.013331 electrons x Angstroem
Tr[quadrupol] -14314.302300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -1.067097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61188E-03 rms(broyden)= 0.61100E-03
rms(prec ) = 0.67266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
18.3592 11.8735 4.1289 2.0852 2.0852 2.2090 1.9503 1.0639 1.0639 1.2058
1.0991 1.0991 0.8507 0.8507 0.8558 0.6113 0.6113 0.6025 0.6025 0.5751
0.1111 0.4478 0.4120 0.3644 0.3644 0.3672 0.3672 0.1662 0.1708 0.1769
0.1685 0.1999 0.3210 0.3124 0.3004 0.2274 0.2796 0.2677 0.2644 0.2406
0.2463 0.2463 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58523526
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.49360490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96891329
PAW double counting = 61541.76979001 -59920.15804211
entropy T*S EENTRO = 0.00022936
eigenvalues EBANDS = -2567.01845699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33485986 eV
energy without entropy = -417.33508922 energy(sigma->0) = -417.33493632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6141
total energy-change (2. order) :-0.2245177E-03 (-0.2895726E-06)
number of electron 674.0000011 magnetization -0.0140670
augmentation part 200.2317101 magnetization -0.0103527
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.013381 electrons x Angstroem
Tr[quadrupol] -14314.302258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -1.111086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13454E-02 rms(broyden)= 0.13450E-02
rms(prec ) = 0.17700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4111
19.5401 11.8755 4.1233 2.1606 2.1606 1.9622 1.9622 1.1178 1.1178 1.3317
1.2236 1.2236 0.9067 0.9067 0.8011 0.6324 0.6324 0.5935 0.5935 0.5807
0.0543 0.5342 0.3861 0.3861 0.4097 0.3717 0.3717 0.1662 0.1708 0.1685
0.1769 0.1999 0.3223 0.3188 0.3054 0.3008 0.2198 0.2727 0.2651 0.2603
0.2404 0.2480 0.2480 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54124601
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.61362497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96909617
PAW double counting = 61541.73584662 -59920.12432806
entropy T*S EENTRO = 0.00023644
eigenvalues EBANDS = -2566.85463282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33508438 eV
energy without entropy = -417.33532082 energy(sigma->0) = -417.33516319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4101
total energy-change (2. order) :-0.1109497E-03 (-0.7892989E-07)
number of electron 674.0000011 magnetization -0.0108965
augmentation part 200.2316363 magnetization -0.0062322
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.013449 electrons x Angstroem
Tr[quadrupol] -14314.301069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -1.116666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11310E-02 rms(broyden)= 0.11306E-02
rms(prec ) = 0.13935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
15.8393 10.8404 3.6665 2.3477 2.0832 1.5691 1.5691 1.6132 1.0551 1.0551
1.0019 0.8588 0.8588 0.6665 0.6665 0.5924 0.5924 0.5711 0.5711 0.5445
0.0562 0.4521 0.3870 0.3870 0.3515 0.1769 0.1710 0.1662 0.1685 0.3234
0.3078 0.2955 0.2772 0.2277 0.2339 0.2685 0.2608 0.2408 0.2456 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53566623
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.65812376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96910670
PAW double counting = 61541.69828234 -59920.08644469
entropy T*S EENTRO = 0.00023310
eigenvalues EBANDS = -2566.80499147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33519533 eV
energy without entropy = -417.33542843 energy(sigma->0) = -417.33527303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.4189308E-04 (-0.1560528E-07)
number of electron 674.0000011 magnetization -0.0087316
augmentation part 200.2316690 magnetization -0.0049551
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.013503 electrons x Angstroem
Tr[quadrupol] -14314.297059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -1.121200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73358E-03 rms(broyden)= 0.73289E-03
rms(prec ) = 0.77912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
15.8476 10.8730 3.9558 2.2761 1.9459 1.9459 1.7194 1.0496 1.0496 1.3653
1.0130 0.9677 0.9677 0.7028 0.7028 0.6395 0.6395 0.5386 0.5386 0.5557
0.0400 0.4813 0.3997 0.3997 0.3514 0.1768 0.1709 0.1662 0.1685 0.3273
0.3104 0.3104 0.2902 0.2251 0.2734 0.2683 0.2353 0.2601 0.2537 0.2408
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53113225
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.60537351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96893728
PAW double counting = 61541.72611181 -59920.11436630
entropy T*S EENTRO = 0.00023135
eigenvalues EBANDS = -2566.85298633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33523722 eV
energy without entropy = -417.33546858 energy(sigma->0) = -417.33531434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.1450329E-03 (-0.7749203E-07)
number of electron 674.0000011 magnetization -0.0051522
augmentation part 200.2316554 magnetization -0.0018588
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.013586 electrons x Angstroem
Tr[quadrupol] -14314.295735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -1.128067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53769E-03 rms(broyden)= 0.53681E-03
rms(prec ) = 0.58769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
16.0320 10.9600 4.0604 2.3204 2.1697 2.1697 1.6406 1.0325 1.0325 1.2590
1.2590 1.0132 0.8257 0.8257 0.6662 0.6662 0.6338 0.6338 0.5729 0.5729
0.0414 0.5054 0.5054 0.3955 0.3918 0.3514 0.1767 0.1709 0.1662 0.1685
0.3210 0.3124 0.2978 0.2856 0.2194 0.2693 0.2336 0.2623 0.2404 0.2497
0.2497 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52426535
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.67057491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96906121
PAW double counting = 61541.70057179 -59920.08872910
entropy T*S EENTRO = 0.00023176
eigenvalues EBANDS = -2566.78128457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33538226 eV
energy without entropy = -417.33561402 energy(sigma->0) = -417.33545951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4025
total energy-change (2. order) :-0.1366684E-03 (-0.8645718E-07)
number of electron 674.0000011 magnetization -0.0036732
augmentation part 200.2315955 magnetization -0.0013364
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.013406 electrons x Angstroem
Tr[quadrupol] -14314.295114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -1.073138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51604E-03 rms(broyden)= 0.51511E-03
rms(prec ) = 0.65555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
16.0602 10.9799 4.1189 2.5216 2.0780 2.0780 1.6906 1.6906 1.5509 1.0252
1.0252 1.0183 0.7928 0.7928 0.6973 0.6973 0.6351 0.6351 0.6086 0.5403
0.5403 0.0414 0.4605 0.4257 0.3990 0.3564 0.3512 0.1767 0.1662 0.1709
0.1685 0.2008 0.3219 0.3060 0.2942 0.2833 0.2321 0.2693 0.2621 0.2521
0.2406 0.2464 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57919489
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.71193439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96917226
PAW double counting = 61541.73272358 -59920.12103238
entropy T*S EENTRO = 0.00023218
eigenvalues EBANDS = -2566.79495128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33551893 eV
energy without entropy = -417.33575110 energy(sigma->0) = -417.33559632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3523
total energy-change (2. order) :-0.1337874E-03 (-0.5876161E-07)
number of electron 674.0000011 magnetization -0.0046764
augmentation part 200.2315707 magnetization -0.0029938
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.013248 electrons x Angstroem
Tr[quadrupol] -14314.294056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -1.020979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47854E-03 rms(broyden)= 0.47755E-03
rms(prec ) = 0.64375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
15.7898 10.9384 4.0840 2.7923 2.3114 2.3114 2.1214 1.6904 1.4757 0.9992
0.9992 1.0232 0.7952 0.7952 0.7353 0.7353 0.6493 0.6493 0.5722 0.5722
0.6172 0.0415 0.4815 0.4815 0.3988 0.3988 0.3515 0.1763 0.1661 0.1710
0.1686 0.1957 0.3282 0.3133 0.3013 0.2891 0.2837 0.2322 0.2695 0.2623
0.2396 0.2520 0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63135380
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.72928022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96915564
PAW double counting = 61541.72961727 -59920.11804912
entropy T*S EENTRO = 0.00023246
eigenvalues EBANDS = -2566.82975876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33565271 eV
energy without entropy = -417.33588518 energy(sigma->0) = -417.33573020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2982
total energy-change (2. order) :-0.1174636E-03 (-0.2917722E-07)
number of electron 674.0000011 magnetization -0.0021902
augmentation part 200.2315816 magnetization -0.0005305
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.013106 electrons x Angstroem
Tr[quadrupol] -14314.292679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.970880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36536E-03 rms(broyden)= 0.36406E-03
rms(prec ) = 0.42791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
12.5296 5.0698 5.0698 2.9374 2.7104 2.0103 1.3890 1.3890 0.7690 0.7690
0.9459 0.8632 0.8632 0.8564 0.5873 0.5873 0.7730 0.0285 0.6281 0.6281
0.5211 0.5211 0.4908 0.4080 0.3746 0.1685 0.1660 0.1766 0.1865 0.3269
0.2229 0.3132 0.3002 0.2897 0.2658 0.2700 0.2520 0.2470 0.2398 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68145293
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.72280848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96899936
PAW double counting = 61541.69313485 -59920.08152329
entropy T*S EENTRO = 0.00023184
eigenvalues EBANDS = -2566.88633360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33577018 eV
energy without entropy = -417.33600201 energy(sigma->0) = -417.33584746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3556
total energy-change (2. order) :-0.7506188E-04 (-0.5389036E-07)
number of electron 674.0000011 magnetization -0.0039496
augmentation part 200.2315587 magnetization -0.0030124
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.013035 electrons x Angstroem
Tr[quadrupol] -14314.294056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.887898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22238E-03 rms(broyden)= 0.22024E-03
rms(prec ) = 0.25583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
12.5319 5.6912 5.6912 3.5326 2.7544 2.1237 1.5769 1.3678 1.1677 0.7909
0.7909 0.9150 0.8559 0.7891 0.7891 0.5926 0.5926 0.0286 0.6287 0.6287
0.5564 0.5564 0.4891 0.4076 0.3731 0.1660 0.1684 0.1767 0.1844 0.3328
0.3305 0.2200 0.3035 0.3035 0.2892 0.2710 0.2660 0.2521 0.2473 0.2425
0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76443519
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.75395103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96908203
PAW double counting = 61541.68621613 -59920.07457155
entropy T*S EENTRO = 0.00023126
eigenvalues EBANDS = -2566.93836349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33584524 eV
energy without entropy = -417.33607650 energy(sigma->0) = -417.33592232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3551
total energy-change (2. order) :-0.9694630E-04 (-0.6742192E-07)
number of electron 674.0000011 magnetization -0.0023016
augmentation part 200.2315857 magnetization -0.0011094
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.012876 electrons x Angstroem
Tr[quadrupol] -14314.294507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.800175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23211E-03 rms(broyden)= 0.23006E-03
rms(prec ) = 0.23683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
12.5339 6.1033 6.1033 3.5739 2.6734 2.3554 1.5837 1.3745 1.3745 0.7954
0.7954 0.9155 0.8618 0.8051 0.8051 0.5833 0.5833 0.6794 0.6373 0.6373
0.0281 0.5363 0.4894 0.4098 0.3790 0.3696 0.1660 0.1684 0.1770 0.1805
0.2134 0.3286 0.3176 0.3054 0.2911 0.2723 0.2682 0.2682 0.2517 0.2478
0.2396 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85215815
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.73716394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96887572
PAW double counting = 61541.69845270 -59920.08702064
entropy T*S EENTRO = 0.00022954
eigenvalues EBANDS = -2567.04254993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33594218 eV
energy without entropy = -417.33617172 energy(sigma->0) = -417.33601870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3124
total energy-change (2. order) :-0.3210581E-04 (-0.3145130E-07)
number of electron 674.0000011 magnetization -0.0010395
augmentation part 200.2315725 magnetization -0.0003065
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.012822 electrons x Angstroem
Tr[quadrupol] -14314.298723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.682096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15012E-03 rms(broyden)= 0.14693E-03
rms(prec ) = 0.16381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
12.5330 6.1817 6.1817 3.6695 2.8090 2.4549 1.5893 1.4145 1.4145 0.8106
0.8106 0.9037 0.9037 0.9130 0.8637 0.5840 0.5840 0.0276 0.7420 0.6360
0.6360 0.5468 0.5468 0.4782 0.4158 0.3747 0.1659 0.1683 0.1776 0.1776
0.1989 0.2181 0.3303 0.3200 0.3150 0.2930 0.2930 0.2704 0.2661 0.2401
0.2516 0.2474 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97023721
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.75144188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96892448
PAW double counting = 61541.71028209 -59920.09882517
entropy T*S EENTRO = 0.00023013
eigenvalues EBANDS = -2567.14645737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33597429 eV
energy without entropy = -417.33620442 energy(sigma->0) = -417.33605100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2714
total energy-change (2. order) :-0.1821231E-04 (-0.1633790E-07)
number of electron 674.0000011 magnetization -0.0015500
augmentation part 200.2315587 magnetization -0.0011545
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.012637 electrons x Angstroem
Tr[quadrupol] -14314.315090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.332903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10988E-03 rms(broyden)= 0.10549E-03
rms(prec ) = 0.13658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
12.5607 6.5155 6.5155 3.7165 2.6804 2.4547 1.6124 1.4667 1.4667 0.8058
0.8058 0.9948 0.9948 0.9160 0.7961 0.7961 0.5851 0.5851 0.0221 0.6404
0.6404 0.5611 0.5611 0.4687 0.4224 0.4224 0.3751 0.1659 0.1682 0.1768
0.1810 0.1878 0.3304 0.2153 0.3207 0.3080 0.2866 0.2961 0.2719 0.2653
0.2401 0.2525 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.31942982
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.75917096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96896142
PAW double counting = 61541.72255733 -59920.11103221
entropy T*S EENTRO = 0.00023005
eigenvalues EBANDS = -2567.48804417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33599250 eV
energy without entropy = -417.33622255 energy(sigma->0) = -417.33606919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2735
total energy-change (2. order) :-0.1581155E-04 (-0.1809280E-07)
number of electron 674.0000011 magnetization -0.0005113
augmentation part 200.2315552 magnetization -0.0000625
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.012704 electrons x Angstroem
Tr[quadrupol] -14314.320294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.220956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89521E-04 rms(broyden)= 0.84075E-04
rms(prec ) = 0.98284E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
11.1870 7.0088 4.7973 3.1412 2.4429 2.1042 1.6686 1.4054 1.1461 1.1461
0.9190 0.8355 0.8355 0.7328 0.6069 0.6069 0.0238 0.6247 0.6247 0.6194
0.4900 0.4067 0.3874 0.3874 0.3030 0.3030 0.1658 0.1684 0.1770 0.1876
0.1917 0.3305 0.3151 0.2912 0.2826 0.2690 0.2376 0.2520 0.2520 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43137669
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.75693291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96893216
PAW double counting = 61541.71924220 -59920.10764474
entropy T*S EENTRO = 0.00022921
eigenvalues EBANDS = -2567.60228715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33600831 eV
energy without entropy = -417.33623752 energy(sigma->0) = -417.33608472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2860
total energy-change (2. order) :-0.1020693E-04 (-0.2043120E-07)
number of electron 674.0000011 magnetization -0.0005034
augmentation part 200.2315360 magnetization -0.0003414
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.012850 electrons x Angstroem
Tr[quadrupol] -14314.321823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.185155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16694E-03 rms(broyden)= 0.16408E-03
rms(prec ) = 0.24204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
11.1897 7.0624 4.8909 3.1432 2.7084 2.0645 1.7139 1.4688 1.1889 1.1889
0.9190 0.8543 0.8543 0.7586 0.0257 0.6053 0.6053 0.6618 0.6204 0.6204
0.4750 0.4619 0.4619 0.3794 0.3057 0.3057 0.1658 0.1686 0.1783 0.1916
0.1863 0.3296 0.3249 0.3127 0.2921 0.2823 0.2695 0.2374 0.2459 0.2520
0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46717804
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.76254103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96897313
PAW double counting = 61541.72699401 -59920.11528173
entropy T*S EENTRO = 0.00022825
eigenvalues EBANDS = -2567.63264541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33601852 eV
energy without entropy = -417.33624677 energy(sigma->0) = -417.33609460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2225
total energy-change (2. order) :-0.2271816E-05 (-0.3303491E-08)
number of electron 674.0000011 magnetization -0.0005034
augmentation part 200.2315360 magnetization -0.0003414
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.012883 electrons x Angstroem
Tr[quadrupol] -14314.321817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.185630 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46670249
Ewald energy TEWEN = 354621.06044291
-Hartree energ DENC = -404502.76722029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96899342
PAW double counting = 61541.72476773 -59920.11305104
entropy T*S EENTRO = 0.00022874
eigenvalues EBANDS = -2567.62751806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33602079 eV
energy without entropy = -417.33624953 energy(sigma->0) = -417.33609704
--------------------------------------------------------------------------------------------------------
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 -73.9043 2 -73.8934 3 -73.9016 4 -73.9150 5 -73.9015
6 -73.9042 7 -73.9026 8 -73.8979 9 -73.9231 10 -73.8948
11 -73.9062 12 -73.8954 13 -73.9137 14 -73.9131 15 -73.9094
16 -73.8975 17 -74.4222 18 -74.4337 19 -74.4083 20 -74.4166
21 -74.4199 22 -74.4234 23 -74.4137 24 -74.4300 25 -74.4167
26 -74.4186 27 -74.4283 28 -74.4229 29 -74.4329 30 -74.4318
31 -74.4314 32 -74.4224 33 -74.4308 34 -74.4185 35 -74.4397
36 -74.4230 37 -74.4208 38 -74.4076 39 -74.4197 40 -74.4268
41 -74.4098 42 -74.4108 43 -74.4204 44 -74.4077 45 -74.4045
46 -74.4203 47 -74.4543 48 -74.4124 49 -73.8942 50 -73.9044
51 -73.9454 52 -73.9187 53 -74.0533 54 -73.8618 55 -73.9180
56 -73.9144 57 -73.9202 58 -73.8989 59 -73.9105 60 -73.8852
61 -73.9128 62 -73.9383 63 -73.8690 64 -73.9094 65 -40.7100
66 -40.3754 67 -39.3878 68 -40.4294 69 -76.7628 70 -76.6088
71 -76.9454 72 -75.8974 73 -95.0219
E-fermi : -0.2556 XC(G=0): -5.1257 alpha+bet : -5.3841
Fermi energy: -0.2556459402
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4523 1.00000
2 -21.1463 1.00000
3 -20.9765 1.00000
4 -20.6374 1.00000
5 -12.6904 1.00000
6 -9.8648 1.00000
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331 -0.2089 -0.01689
332 -0.2004 -0.03291
333 -0.1993 -0.03381
334 -0.1942 -0.03545
335 -0.1834 -0.02999
336 -0.1543 -0.00734
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350 0.0500 -0.00000
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387 2.5066 0.00000
388 2.8171 0.00000
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405 4.9546 0.00000
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425 6.3684 0.00000
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428 6.4303 0.00000
429 6.4851 0.00000
430 6.5618 0.00000
431 6.7288 0.00000
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soft charge-density along one line, spin component 1
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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) -37.74030
E6 (eV) : -19.9580
E8 (eV) : -17.7823
% 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 390062.06198389682.11712************ -276.60486 -227.41809 -8.09185
Hartree400347.37723400027.32167************ -198.02579 -186.57779 19.42024
E(xc) -2991.42476 -2991.51274 -3009.49974 -0.30401 -0.21208 -0.10219
Local ************************808850.77970 458.88434 416.54456 -15.19555
n-local 306.34158 300.11317 239.82737 0.85090 2.54676 1.80387
augment 3336.98414 3339.13281 3449.03956 0.41659 -1.60725 -0.71497
Kinetic 9878.62799 9870.86254 10136.67344 15.03851 -0.75237 3.20613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71786 -39.64650 -26.82638 0.02325 0.01815 -0.01323
-------------------------------------------------------------------------------------
Total -68.23628 -66.57703 -1.64765 0.27892 2.54187 0.31246
in kB -35.35028 -34.49070 -0.85358 0.14449 1.31683 0.16187
external pressure = -23.56 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.144E+00 0.195E+01 0.287E+04 -.113E+00 -.191E+01 -.287E+04 -.290E-01 -.452E-01 -.105E+01 0.826E-04 -.428E-04 -.210E-02
0.189E+01 0.264E+00 0.288E+04 -.188E+01 -.273E+00 -.288E+04 -.146E-01 0.103E-01 -.103E+01 0.158E-03 -.225E-04 -.191E-02
-.432E+00 -.108E+01 0.287E+04 0.442E+00 0.110E+01 -.287E+04 -.119E-01 -.148E-01 -.103E+01 -.141E-03 -.287E-04 -.211E-02
-.124E+01 -.156E+01 0.288E+04 0.119E+01 0.155E+01 -.288E+04 0.534E-01 0.329E-02 -.104E+01 -.366E-04 0.102E-03 -.195E-02
-.234E+01 -.266E+00 0.287E+04 0.231E+01 0.263E+00 -.287E+04 0.327E-01 0.490E-02 -.994E+00 -.395E-04 0.661E-04 -.194E-02
0.460E+00 -.182E+01 0.288E+04 -.445E+00 0.184E+01 -.287E+04 -.175E-01 -.153E-01 -.101E+01 -.178E-03 0.587E-04 -.202E-02
-.193E+01 0.120E+01 0.287E+04 0.192E+01 -.119E+01 -.287E+04 0.104E-01 -.146E-01 -.108E+01 -.189E-03 -.257E-03 -.203E-02
-.729E+00 0.273E+00 0.287E+04 0.745E+00 -.253E+00 -.287E+04 -.174E-01 -.177E-01 -.106E+01 -.204E-03 -.185E-03 -.193E-02
-.159E+01 -.749E-01 0.287E+04 0.157E+01 0.632E-01 -.287E+04 0.334E-01 0.143E-01 -.997E+00 -.102E-03 -.145E-03 -.182E-02
0.787E-01 -.654E+00 0.288E+04 -.904E-01 0.664E+00 -.288E+04 0.122E-01 -.553E-02 -.107E+01 -.654E-04 -.163E-03 -.181E-02
-.236E+00 -.150E+01 0.107E+04 0.223E+00 0.153E+01 -.107E+04 0.188E-01 -.335E-01 -.359E+00 0.668E-04 0.968E-04 -.690E-02
-.278E+01 0.940E+00 0.107E+04 0.276E+01 -.903E+00 -.107E+04 0.443E-01 -.523E-01 -.461E+00 0.215E-03 0.100E-03 -.670E-02
-.246E+01 -.188E+01 0.107E+04 0.245E+01 0.194E+01 -.107E+04 0.102E-01 -.636E-01 -.359E+00 0.218E-03 0.143E-03 -.689E-02
0.355E+01 0.951E+00 0.108E+04 -.354E+01 -.908E+00 -.108E+04 -.431E-02 -.605E-01 -.319E+00 0.127E-03 -.956E-04 -.674E-02
-.652E+00 0.102E+01 0.106E+04 0.634E+00 -.103E+01 -.106E+04 0.246E-01 0.166E-01 -.373E+00 0.744E-04 0.204E-03 -.700E-02
0.260E+01 0.296E+01 0.108E+04 -.258E+01 -.298E+01 -.108E+04 -.242E-01 0.306E-01 -.348E+00 0.126E-03 0.225E-04 -.684E-02
0.976E+00 -.218E+01 0.107E+04 -.947E+00 0.218E+01 -.107E+04 -.355E-01 0.245E-01 -.385E+00 0.285E-03 0.262E-03 -.710E-02
0.123E+01 0.172E+01 0.107E+04 -.118E+01 -.174E+01 -.107E+04 -.423E-01 0.292E-01 -.398E+00 0.364E-03 0.120E-03 -.688E-02
-.306E+01 0.781E+00 0.107E+04 0.304E+01 -.714E+00 -.107E+04 0.110E-01 -.700E-01 -.452E+00 -.141E-03 -.115E-03 -.662E-02
-.105E+00 -.549E+01 0.106E+04 0.121E+00 0.553E+01 -.106E+04 -.231E-01 -.323E-01 -.377E+00 -.665E-04 -.789E-04 -.698E-02
0.212E+01 0.128E+01 0.108E+04 -.210E+01 -.127E+01 -.108E+04 -.332E-01 -.192E-01 -.354E+00 -.201E-03 -.292E-03 -.671E-02
0.268E+01 -.508E+01 0.107E+04 -.266E+01 0.510E+01 -.106E+04 -.141E-01 -.199E-01 -.374E+00 -.219E-03 -.136E-03 -.697E-02
-.266E+01 0.374E+01 0.107E+04 0.268E+01 -.374E+01 -.107E+04 -.150E-01 -.881E-02 -.393E+00 -.149E-03 -.963E-05 -.675E-02
-.684E+00 0.899E+00 0.106E+04 0.666E+00 -.918E+00 -.106E+04 0.212E-01 0.800E-02 -.425E+00 -.324E-03 -.769E-04 -.697E-02
-.743E+00 0.463E+01 0.107E+04 0.699E+00 -.464E+01 -.107E+04 0.283E-01 0.439E-02 -.422E+00 -.342E-03 -.122E-03 -.670E-02
0.579E+00 -.227E+01 0.105E+04 -.557E+00 0.214E+01 -.105E+04 -.279E-01 0.119E+00 -.536E+00 -.384E-04 -.263E-04 -.712E-02
0.978E+01 0.167E+02 -.736E+03 -.972E+01 -.167E+02 0.735E+03 -.741E-01 0.798E-02 0.374E+00 0.640E-04 -.987E-05 -.718E-02
0.151E+02 -.459E+01 -.729E+03 -.152E+02 0.459E+01 0.729E+03 0.160E-01 0.537E-02 0.426E+00 -.996E-04 -.268E-03 -.712E-02
0.830E+01 0.889E+01 -.750E+03 -.841E+01 -.889E+01 0.749E+03 0.126E+00 0.217E-02 0.507E+00 0.115E-03 0.189E-03 -.719E-02
0.599E+00 -.308E+01 -.760E+03 -.634E+00 0.304E+01 0.759E+03 0.520E-01 0.398E-01 0.459E+00 0.252E-04 -.981E-04 -.695E-02
0.353E+01 0.136E+02 -.773E+03 -.349E+01 -.136E+02 0.773E+03 -.355E-01 -.175E-01 0.424E+00 -.364E-04 0.205E-03 -.713E-02
-.474E+01 -.622E+01 -.775E+03 0.473E+01 0.620E+01 0.775E+03 0.290E-02 0.941E-02 0.452E+00 0.194E-03 -.579E-04 -.709E-02
0.228E+01 0.459E+01 -.775E+03 -.228E+01 -.460E+01 0.775E+03 -.293E-02 0.255E-02 0.430E+00 0.250E-03 0.302E-03 -.732E-02
0.650E+01 -.503E+01 -.770E+03 -.648E+01 0.511E+01 0.769E+03 -.219E-01 -.907E-01 0.410E+00 -.212E-03 -.898E-04 -.712E-02
-.158E+02 -.696E+01 -.751E+03 0.158E+02 0.692E+01 0.751E+03 -.351E-01 0.460E-01 0.413E+00 0.742E-04 -.225E-03 -.672E-02
-.672E+01 0.141E+02 -.746E+03 0.685E+01 -.141E+02 0.746E+03 -.154E+00 -.533E-02 0.493E+00 -.169E-03 0.417E-04 -.673E-02
-.103E+01 -.732E+01 -.726E+03 0.960E+00 0.731E+01 0.726E+03 0.674E-01 0.253E-01 0.300E+00 0.984E-06 -.415E-03 -.686E-02
-.115E+02 0.595E+01 -.773E+03 0.115E+02 -.599E+01 0.773E+03 0.679E-01 0.255E-01 0.375E+00 -.125E-04 0.251E-03 -.674E-02
-.620E+01 -.162E+02 -.758E+03 0.621E+01 0.163E+02 0.758E+03 -.970E-02 -.768E-01 0.440E+00 0.170E-03 -.157E-03 -.702E-02
-.193E+01 -.266E+01 -.781E+03 0.189E+01 0.266E+01 0.781E+03 0.237E-01 0.118E-01 0.435E+00 0.745E-04 0.312E-03 -.708E-02
0.503E+01 -.195E+02 -.785E+03 -.502E+01 0.192E+02 0.785E+03 -.891E-02 0.201E+00 0.511E-01 -.151E-03 -.201E-03 -.699E-02
-.344E+01 0.721E+01 -.779E+03 0.347E+01 -.719E+01 0.779E+03 -.360E-01 -.451E-01 0.429E+00 -.290E-03 0.222E-03 -.690E-02
0.171E+02 0.581E+02 -.244E+04 -.167E+02 -.585E+02 0.244E+04 -.371E+00 0.451E+00 0.666E+00 0.185E-03 -.183E-04 -.239E-02
0.291E+02 0.551E+02 -.260E+04 -.290E+02 -.553E+02 0.260E+04 -.361E-01 0.159E+00 0.961E+00 0.253E-03 0.221E-03 -.230E-02
0.678E+02 0.526E+02 -.249E+04 -.683E+02 -.536E+02 0.249E+04 0.507E+00 0.921E+00 0.197E+01 0.534E-04 0.816E-04 -.253E-02
-.688E+01 0.695E+02 -.258E+04 0.692E+01 -.695E+02 0.258E+04 -.612E-01 -.223E-01 0.752E+00 -.585E-04 0.328E-03 -.223E-02
0.266E+02 -.812E+02 -.244E+04 -.261E+02 0.820E+02 0.244E+04 -.572E+00 -.872E+00 0.265E+01 0.763E-04 -.289E-03 -.210E-02
0.146E+02 -.228E+02 -.262E+04 -.147E+02 0.230E+02 0.262E+04 0.977E-01 -.180E+00 0.902E+00 -.160E-03 0.718E-05 -.211E-02
0.503E+02 -.212E+02 -.256E+04 -.508E+02 0.214E+02 0.256E+04 0.518E+00 -.247E+00 0.131E+01 -.139E-03 -.172E-03 -.238E-02
0.748E+01 0.785E+01 -.263E+04 -.752E+01 -.779E+01 0.263E+04 0.437E-01 -.728E-01 0.968E+00 0.104E-04 -.257E-04 -.226E-02
0.830E+01 0.102E+02 -.263E+04 -.836E+01 -.104E+02 0.263E+04 0.711E-01 0.160E+00 0.958E+00 -.683E-05 0.301E-03 -.225E-02
-.114E+02 0.120E+02 -.261E+04 0.112E+02 -.120E+02 0.261E+04 0.175E+00 -.258E-02 0.953E+00 -.162E-03 0.147E-03 -.229E-02
-.311E+02 0.187E+02 -.262E+04 0.311E+02 -.187E+02 0.262E+04 0.150E-01 0.529E-03 0.919E+00 -.189E-03 0.390E-03 -.212E-02
-.798E+02 0.238E+02 -.253E+04 0.798E+02 -.239E+02 0.253E+04 -.142E-02 0.909E-01 0.367E+00 -.773E-04 0.499E-04 -.220E-02
-.167E+02 -.308E+02 -.262E+04 0.167E+02 0.308E+02 0.262E+04 -.492E-01 -.118E-01 0.100E+01 0.165E-03 -.198E-03 -.217E-02
-.415E+02 -.760E+02 -.246E+04 0.418E+02 0.759E+02 0.246E+04 -.311E+00 0.447E-01 0.538E+00 0.835E-04 -.399E-03 -.221E-02
-.495E+01 -.569E+02 -.261E+04 0.507E+01 0.572E+02 0.261E+04 -.113E+00 -.261E+00 0.100E+01 -.144E-04 -.155E-03 -.203E-02
-.456E+02 -.292E+02 -.260E+04 0.456E+02 0.292E+02 0.260E+04 0.389E-01 -.237E-01 0.976E+00 -.205E-04 -.266E-03 -.222E-02
-.708E+01 0.262E+02 -.213E+03 0.614E+01 -.263E+02 0.204E+03 0.113E+01 -.564E+00 0.812E+01 -.411E-05 0.981E-05 0.203E-03
-.206E+02 0.345E+01 -.226E+03 0.214E+02 -.583E+01 0.218E+03 -.750E+00 0.175E+01 0.740E+01 0.335E-05 -.160E-04 0.185E-03
-.102E+02 0.433E+02 -.319E+03 0.142E+02 -.475E+02 0.322E+03 -.432E+01 0.448E+01 -.367E+01 0.382E-04 -.281E-04 0.221E-03
0.248E+02 -.865E+02 -.347E+03 -.255E+02 0.943E+02 0.352E+03 0.504E+00 -.731E+01 -.457E+01 0.116E-04 0.839E-05 0.217E-03
-.110E+03 -.244E+03 -.170E+04 0.113E+03 0.280E+03 0.171E+04 -.271E+01 -.358E+02 -.805E+01 0.142E-04 -.714E-04 0.120E-02
0.156E+03 -.218E+02 -.181E+04 -.178E+03 0.705E+01 0.178E+04 0.220E+02 0.143E+02 0.316E+02 0.535E-04 -.122E-03 0.124E-02
-.185E+03 0.249E+03 -.170E+04 0.208E+03 -.278E+03 0.173E+04 -.239E+02 0.296E+02 -.248E+02 -.384E-04 0.350E-04 0.117E-02
0.266E+03 0.791E+02 -.171E+04 -.311E+03 -.865E+02 0.171E+04 0.458E+02 0.701E+01 -.608E+01 0.310E-04 -.537E-04 0.126E-02
-.134E+03 -.485E+02 -.181E+04 0.135E+03 0.541E+02 0.183E+04 -.167E+01 -.520E+01 -.183E+02 -.105E-04 -.387E-04 0.119E-02
-----------------------------------------------------------------------------------------------
-.360E+02 -.812E+01 0.183E+02 -.114E-12 0.000E+00 0.400E-10 0.360E+02 0.812E+01 -.180E+02 0.882E-04 -.276E-03 -.283E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99572 6.36408 0.02626 0.003778 0.003957 -0.007653
9.61256 8.76612 0.01997 0.006641 -0.002163 0.007195
8.22743 6.36609 0.03238 0.002555 -0.001883 -0.007056
6.83980 8.76472 0.03835 0.004670 0.001244 0.000591
12.37985 3.96333 0.02731 0.004520 0.000358 -0.010767
10.99886 1.56055 0.03498 -0.005784 0.003126 -0.009880
9.61263 3.96451 0.03173 0.002027 -0.002814 -0.005358
2.68224 1.56168 0.01908 -0.000138 0.001553 0.001838
15.15627 8.76531 0.04327 -0.001542 -0.000741 -0.004896
13.76697 6.36695 0.02490 0.004392 -0.000318 -0.005843
12.38167 8.76547 0.02799 -0.000143 0.001518 0.000764
5.45570 6.36545 0.03118 -0.002525 0.001379 -0.016741
8.22604 1.56256 0.03167 0.003408 -0.001393 -0.004208
6.84314 3.96284 0.03335 -0.001635 0.002535 -0.016859
5.45430 1.56122 0.02778 0.007109 0.002449 -0.007495
4.06836 3.96272 0.02261 0.000474 0.004190 -0.021119
12.38108 7.16052 2.32090 0.005179 -0.008112 -0.005928
10.99287 4.75676 2.32835 0.024555 -0.015103 -0.021372
9.61170 7.16296 2.32284 0.000312 -0.008821 -0.015089
13.76534 4.75919 2.30819 -0.002149 -0.017303 -0.017430
10.99652 9.55857 2.32623 0.006666 0.006416 -0.005491
4.06734 2.35518 2.31397 -0.011736 0.004389 -0.024439
8.22894 9.55833 2.32270 -0.006340 0.017592 -0.024857
12.38015 2.34991 2.32074 0.009900 0.008763 0.005948
8.22690 4.75943 2.32870 -0.010485 -0.003186 -0.024632
6.83780 7.15714 2.33390 -0.007482 -0.000599 -0.027865
5.45420 4.75699 2.31631 -0.014763 -0.015254 -0.023783
15.15646 7.15744 2.33005 -0.000896 -0.004874 -0.012024
9.61368 2.35270 2.32829 0.002594 -0.005784 -0.005589
13.76739 9.55889 2.33110 0.003269 -0.011557 -0.001756
6.84256 2.35576 2.32623 -0.017078 0.001801 -0.011189
16.54178 9.54680 2.34655 -0.005806 -0.008156 -0.003947
5.45580 3.14207 4.56671 -0.005978 -0.002918 0.026974
4.05931 5.54447 4.55439 0.009209 0.003243 0.061848
2.66236 3.14254 4.55771 0.016677 0.004396 0.028377
12.37278 5.54641 4.57024 0.016637 -0.006668 0.012004
6.84334 0.75333 4.58763 0.000054 -0.005847 0.022724
10.99614 7.95205 4.58309 -0.009520 -0.011142 0.025607
4.06505 0.75271 4.58170 -0.000060 -0.003810 0.008500
13.76717 7.95957 4.58134 0.000720 -0.016661 0.024512
9.61337 5.54665 4.58321 -0.025464 -0.000734 0.012507
8.23968 3.14608 4.58501 -0.029327 0.006178 0.012467
6.83533 5.54348 4.57337 -0.004954 0.021551 0.074277
10.98966 3.14374 4.59180 0.011800 -0.009018 0.017362
8.22455 7.96080 4.57803 -0.000335 -0.033648 0.037766
1.28984 0.74333 4.58920 -0.017179 0.014101 0.012752
5.45284 7.93454 4.61885 0.000130 -0.041239 0.055796
9.61371 0.74650 4.59573 -0.008101 -0.019393 0.023334
6.84798 3.91403 6.86117 0.001603 0.016701 0.017105
5.44890 1.53090 6.88695 0.007724 0.020175 -0.045230
4.03499 3.90684 6.81089 0.030338 -0.008397 0.011089
8.22695 1.53754 6.90244 -0.025953 -0.002152 -0.028197
5.44793 6.31833 6.88370 -0.034231 -0.021966 0.078241
15.14312 8.74671 6.90333 0.003816 -0.016421 -0.037795
13.73901 6.34832 6.83745 0.014940 -0.025171 0.006012
12.37497 8.74819 6.88972 0.006140 -0.010517 -0.024166
2.66756 1.52997 6.88314 0.009443 0.019092 -0.028088
12.36503 3.94047 6.88342 0.003391 -0.010435 -0.045081
10.99043 1.54096 6.89959 -0.012809 -0.005110 -0.020059
9.60949 3.93921 6.91875 -0.024697 0.001663 -0.052933
9.60949 8.74515 6.88799 -0.025428 -0.022392 -0.036117
8.23488 6.35186 6.84871 -0.039983 -0.051444 0.014235
6.83954 8.74935 6.90199 -0.000995 -0.041449 -0.045377
10.98855 6.34540 6.89021 0.001033 -0.014728 -0.051233
8.43242 3.37708 9.53500 0.190984 -0.689396 -0.983362
8.10880 5.35378 8.92942 0.019075 -0.630198 -0.895116
5.48502 4.87142 9.62647 -0.266959 0.347379 -0.052197
4.82576 6.28288 9.62686 -0.109131 0.511677 0.398415
8.02066 5.62023 9.86909 0.116366 0.881002 1.600994
4.86730 5.47403 9.10408 0.309000 -0.438557 -0.080052
8.58590 3.28635 10.49306 -0.507925 0.322473 0.481492
6.29672 4.36109 11.10361 0.491124 -0.423450 -0.243008
7.76040 4.57981 11.09480 -0.114724 0.440022 -0.069446
-----------------------------------------------------------------------------------
total drift: -0.000510 -0.000208 -0.004897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0763228370 eV
energy without entropy= -455.0765515778 energy(sigma->0) = -455.07639908
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.376 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.792
13 0.376 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 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.199 7.836
20 0.365 0.274 7.198 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 7.198 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 0.275 7.197 7.838
28 0.366 0.274 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 0.366 0.273 7.198 7.836
33 0.366 0.274 7.197 7.838
34 0.366 0.274 7.199 7.840
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.197 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.837
42 0.366 0.272 7.199 7.837
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.189 7.828
48 0.365 0.273 7.198 7.836
49 0.376 0.217 7.216 7.809
50 0.375 0.214 7.203 7.792
51 0.372 0.214 7.213 7.799
52 0.376 0.216 7.201 7.793
53 0.355 0.221 7.191 7.767
54 0.374 0.211 7.208 7.793
55 0.375 0.214 7.210 7.798
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.203 7.792
59 0.376 0.215 7.201 7.791
60 0.376 0.216 7.207 7.799
61 0.376 0.215 7.202 7.792
62 0.380 0.222 7.213 7.815
63 0.373 0.211 7.207 7.791
64 0.375 0.215 7.202 7.792
65 1.173 0.660 0.365 2.198
66 1.153 0.691 0.350 2.194
67 1.120 0.656 0.330 2.106
68 1.191 0.643 0.363 2.196
69 0.149 0.639 0.000 0.789
70 0.147 0.640 0.000 0.787
71 0.151 0.631 0.000 0.783
72 0.153 0.627 0.000 0.780
73 0.522 0.667 0.098 1.287
--------------------------------------------------
tot 29.44 21.46 462.34 513.25
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): 6319.430
User time (sec): 4931.165
System time (sec): 1388.265
Elapsed time (sec): 6331.505
Maximum memory used (kb): 217936.
Average memory used (kb): N/A
Minor page faults: 251544
Major page faults: 0
Voluntary context switches: 3177