iterations/neb0_image04_iter45_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 09:19:41
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 2 2.77 5 2.77 11 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 10 2.77 16 2.77 20 2.79 18 2.80
24 2.80
6 0.911 0.162 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80
29 2.80
8 0.160 0.163 0.001- 6 2.77 2 2.77 4 2.77 16 2.77 15 2.77 5 2.77 22 2.80 24 2.80
23 2.80
9 0.910 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.79 17 2.80
28 2.80
11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.160 0.663 0.001- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 27 2.80 28 2.80
26 2.80
13 0.660 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 12 2.77 15 2.77 16 2.77 27 2.79 25 2.80
31 2.80
15 0.410 0.163 0.001- 2 2.77 11 2.77 13 2.77 16 2.77 8 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.160 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.77 10 2.78 20 2.79 27 2.80
22 2.80
17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 19 2.77 30 2.77 20 2.77 18 2.77
28 2.78 10 2.80 1 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 19 2.77 20 2.77 17 2.77 44 2.78
24 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.75 36 2.77 35 2.77 28 2.77 17 2.77 18 2.77 27 2.77 22 2.77
24 2.78 5 2.79 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.76 19 2.77 23 2.77 38 2.77 17 2.77 22 2.77 37 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 35 2.76 33 2.76 23 2.77 21 2.77 24 2.77 31 2.77 27 2.77 39 2.77
20 2.77 15 2.79 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.76 19 2.77 21 2.77 45 2.77 22 2.77 24 2.77 46 2.77 32 2.77
26 2.77 4 2.79 2 2.80 8 2.80
24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 22 2.77 46 2.77 32 2.78 44 2.78 20 2.78
18 2.78 6 2.79 8 2.80 5 2.80
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.77
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.75 43 2.76 33 2.77 26 2.77 28 2.77 25 2.77 31 2.77 22 2.77
20 2.77 14 2.79 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.77 17 2.78
47 2.78 9 2.80 12 2.80 10 2.80
29 0.744 0.245 0.080- 42 2.76 44 2.77 24 2.77 30 2.77 18 2.77 31 2.77 48 2.78 25 2.78
32 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 31 2.77 29 2.77 17 2.77 21 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.80
31 0.494 0.245 0.080- 33 2.75 37 2.77 30 2.77 42 2.77 27 2.77 21 2.77 29 2.77 22 2.77
25 2.77 13 2.80 14 2.80 15 2.80
32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.158- 31 2.75 51 2.76 37 2.76 22 2.76 43 2.77 27 2.77 39 2.77 34 2.78
42 2.78 35 2.79 49 2.79 50 2.82
34 0.077 0.578 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 35 2.78 43 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.81
35 0.077 0.328 0.157- 24 2.74 51 2.74 22 2.76 44 2.76 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.82
36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 20 2.77 17 2.77 44 2.77 35 2.77 38 2.77
34 2.77 40 2.79 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 38 2.78
39 2.78 50 2.80 56 2.80 52 2.81
38 0.578 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.76 45 2.77 33 2.77 35 2.77 22 2.77 38 2.77 46 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 28 2.76 48 2.77 37 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.79 56 2.81 54 2.81
41 0.578 0.578 0.158- 25 2.76 36 2.76 18 2.76 42 2.76 44 2.77 43 2.77 38 2.77 62 2.78
19 2.78 45 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.76 48 2.77 37 2.77 31 2.77 25 2.77 43 2.78
33 2.78 49 2.78 52 2.82 60 2.82
43 0.328 0.578 0.158- 25 2.76 47 2.76 27 2.76 26 2.77 33 2.77 41 2.77 42 2.78 34 2.78
45 2.78 62 2.79 53 2.79 49 2.81
44 0.827 0.328 0.158- 42 2.75 35 2.76 48 2.77 29 2.77 41 2.77 36 2.77 46 2.77 24 2.78
18 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.829 0.158- 26 2.76 19 2.76 46 2.77 39 2.77 23 2.77 38 2.77 47 2.77 41 2.78
43 2.78 62 2.79 61 2.80 63 2.81
46 0.077 0.078 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 2.77 24 2.77 39 2.78
47 2.78 57 2.79 59 2.81 63 2.81
47 0.078 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 53 2.78 46 2.78 26 2.78 48 2.78
28 2.78 32 2.79 63 2.79 54 2.79
48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.77 44 2.77 42 2.77 30 2.77 37 2.77 29 2.78
47 2.78 59 2.80 54 2.81 52 2.81
49 0.414 0.408 0.237- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.76 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81
49 2.81
52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.77 48 2.81 37 2.81
42 2.82
53 0.162 0.658 0.237- 68 2.75 47 2.78 49 2.78 62 2.79 43 2.79 55 2.80 51 2.80 54 2.80
63 2.80 34 2.81
54 0.910 0.911 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.81
40 2.81
55 0.908 0.661 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.80 34 2.80
51 2.81
56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.80
40 2.81
57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.82
59 0.911 0.161 0.237- 52 2.76 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 44 2.82 42 2.82
41 2.83
61 0.411 0.911 0.237- 62 2.76 50 2.76 56 2.77 63 2.77 57 2.77 64 2.77 45 2.80 38 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.30 64 2.75 61 2.76 63 2.78 60 2.78 41 2.78 53 2.79 45 2.79
43 2.79 49 2.80
63 0.161 0.911 0.237- 57 2.75 61 2.77 59 2.77 62 2.78 54 2.79 47 2.79 53 2.80 46 2.81
45 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.80 38 2.81
36 2.81
65 0.594 0.346 0.327- 71 0.99 66 2.15
66 0.453 0.559 0.308- 69 1.03 65 2.15 62 2.30
67 0.243 0.505 0.330- 70 1.00 68 1.58
68 0.112 0.657 0.330- 70 1.00 67 1.58 53 2.75
69 0.428 0.590 0.342- 66 1.03
70 0.155 0.568 0.312- 68 1.00 67 1.00
71 0.598 0.344 0.361- 65 0.99
72 0.344 0.451 0.382-
73 0.462 0.479 0.380-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660259890 0.662661520 0.001034930
0.410406400 0.912802710 0.000850530
0.410470900 0.662795870 0.001216450
0.160360000 0.912692150 0.001330200
0.910230650 0.412598600 0.001093160
0.910621640 0.162475410 0.001219750
0.660435730 0.412742650 0.001144460
0.160378600 0.162609360 0.000809540
0.910469520 0.912730250 0.001482100
0.910129290 0.662860480 0.001031900
0.660215420 0.912751990 0.001092470
0.160496270 0.662710380 0.001171540
0.660426830 0.162612490 0.001145220
0.410631230 0.412611190 0.001283550
0.410480860 0.162506020 0.001106610
0.160470680 0.412549850 0.001019870
0.743735540 0.745672810 0.080000790
0.743623350 0.495471640 0.080206680
0.493687100 0.745921580 0.080079940
0.993737480 0.495650160 0.079722370
0.493892080 0.995508060 0.080146280
0.244029770 0.245375030 0.079874410
0.244177730 0.995519800 0.079980950
0.994114040 0.245022080 0.080042860
0.493832930 0.495756310 0.080285920
0.243832900 0.745403740 0.080411440
0.244006150 0.495528820 0.080012190
0.994236280 0.745381760 0.080290510
0.744280070 0.245234940 0.080147800
0.743832680 0.995559070 0.080248490
0.494084820 0.245481800 0.080188710
0.994625370 0.994372000 0.080721220
0.328291870 0.327677490 0.157511060
0.077220910 0.577693550 0.157105730
0.076574170 0.327552180 0.157177990
0.827005230 0.577742640 0.157440700
0.577780670 0.078566190 0.157917730
0.577543880 0.828158760 0.157798140
0.327357230 0.078327790 0.157749200
0.827096250 0.828989210 0.157732610
0.577773920 0.577764430 0.157952400
0.578802710 0.327934600 0.157925080
0.327759210 0.577669530 0.157786880
0.827173010 0.327827860 0.158068540
0.327326600 0.828722660 0.157745220
0.077368690 0.077705150 0.157893170
0.078473170 0.826468870 0.159008020
0.827876360 0.078032200 0.158075360
0.413816800 0.407869270 0.236537170
0.411750290 0.159629810 0.237052820
0.160528120 0.406763170 0.234747190
0.661604390 0.160394380 0.237571750
0.162025210 0.658428630 0.236850290
0.910020330 0.911415150 0.237438760
0.908287690 0.661429960 0.235540930
0.660380170 0.911302800 0.237061620
0.160977390 0.159437830 0.236940830
0.909986730 0.410488440 0.237011370
0.910860610 0.160654550 0.237293950
0.661532770 0.410216760 0.238178900
0.411247940 0.910577000 0.237022790
0.411887620 0.661241350 0.236274570
0.161344860 0.911336650 0.237366300
0.660582460 0.660724430 0.237122780
0.593754020 0.345554700 0.327098850
0.452871810 0.558612910 0.307830260
0.242716710 0.505462550 0.329604240
0.111571740 0.656730760 0.329547950
0.428142800 0.590179550 0.341553140
0.155386520 0.567679130 0.311968810
0.597932940 0.343922690 0.361295650
0.343646940 0.451336340 0.381579500
0.461671230 0.478527030 0.380010260
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)
0.66025989 0.66266152 0.00103493
0.41040640 0.91280271 0.00085053
0.41047090 0.66279587 0.00121645
0.16036000 0.91269215 0.00133020
0.91023065 0.41259860 0.00109316
0.91062164 0.16247541 0.00121975
0.66043573 0.41274265 0.00114446
0.16037860 0.16260936 0.00080954
0.91046952 0.91273025 0.00148210
0.91012929 0.66286048 0.00103190
0.66021542 0.91275199 0.00109247
0.16049627 0.66271038 0.00117154
0.66042683 0.16261249 0.00114522
0.41063123 0.41261119 0.00128355
0.41048086 0.16250602 0.00110661
0.16047068 0.41254985 0.00101987
0.74373554 0.74567281 0.08000079
0.74362335 0.49547164 0.08020668
0.49368710 0.74592158 0.08007994
0.99373748 0.49565016 0.07972237
0.49389208 0.99550806 0.08014628
0.24402977 0.24537503 0.07987441
0.24417773 0.99551980 0.07998095
0.99411404 0.24502208 0.08004286
0.49383293 0.49575631 0.08028592
0.24383290 0.74540374 0.08041144
0.24400615 0.49552882 0.08001219
0.99423628 0.74538176 0.08029051
0.74428007 0.24523494 0.08014780
0.74383268 0.99555907 0.08024849
0.49408482 0.24548180 0.08018871
0.99462537 0.99437200 0.08072122
0.32829187 0.32767749 0.15751106
0.07722091 0.57769355 0.15710573
0.07657417 0.32755218 0.15717799
0.82700523 0.57774264 0.15744070
0.57778067 0.07856619 0.15791773
0.57754388 0.82815876 0.15779814
0.32735723 0.07832779 0.15774920
0.82709625 0.82898921 0.15773261
0.57777392 0.57776443 0.15795240
0.57880271 0.32793460 0.15792508
0.32775921 0.57766953 0.15778688
0.82717301 0.32782786 0.15806854
0.32732660 0.82872266 0.15774522
0.07736869 0.07770515 0.15789317
0.07847317 0.82646887 0.15900802
0.82787636 0.07803220 0.15807536
0.41381680 0.40786927 0.23653717
0.41175029 0.15962981 0.23705282
0.16052812 0.40676317 0.23474719
0.66160439 0.16039438 0.23757175
0.16202521 0.65842863 0.23685029
0.91002033 0.91141515 0.23743876
0.90828769 0.66142996 0.23554093
0.66038017 0.91130280 0.23706162
0.16097739 0.15943783 0.23694083
0.90998673 0.41048844 0.23701137
0.91086061 0.16065455 0.23729395
0.66153277 0.41021676 0.23817890
0.41124794 0.91057700 0.23702279
0.41188762 0.66124135 0.23627457
0.16134486 0.91133665 0.23736630
0.66058246 0.66072443 0.23712278
0.59375402 0.34555470 0.32709885
0.45287181 0.55861291 0.30783026
0.24271671 0.50546255 0.32960424
0.11157174 0.65673076 0.32954795
0.42814280 0.59017955 0.34155314
0.15538652 0.56767913 0.31196881
0.59793294 0.34392269 0.36129565
0.34364694 0.45133634 0.38157950
0.46167123 0.47852703 0.38001026
position of ions in cartesian coordinates (Angst):
10.99366484 6.36256857 0.03006721
9.61020941 8.76430825 0.02470995
8.22502436 6.36385853 0.03534081
6.83735741 8.76324671 0.03864552
12.37885431 3.96158039 0.03175894
10.99664404 1.56001353 0.03543668
9.61020186 3.96296349 0.03324932
2.67951798 1.56129965 0.02351909
15.15395690 8.76361253 0.04305858
13.76504449 6.36447889 0.02997918
12.37953555 8.76382126 0.03173889
5.45310705 6.36303770 0.03403606
8.22351942 1.56132971 0.03327140
6.83991593 3.96170127 0.03729022
5.45180355 1.56030743 0.03214969
4.06607121 3.96111231 0.02962968
12.37931976 7.15960447 2.32421596
10.99109851 4.75728888 2.33019756
9.60843707 7.16199305 2.32651545
13.76507816 4.75900295 2.31612718
10.99427957 9.55840667 2.32844279
4.06575730 2.35597723 2.32054431
8.22578694 9.55851939 2.32363956
12.37990908 2.35258837 2.32543819
8.22327548 4.76002215 2.33249967
6.83545824 7.15702099 2.33614633
5.45221019 4.75783790 2.32454715
15.15498268 7.15680994 2.33263302
9.61120513 2.35463215 2.32848695
13.76562847 9.55889644 2.33141224
6.83868419 2.35700239 2.32967548
16.53956116 9.54749874 2.34514618
5.45620215 3.14620728 4.57607630
4.05855511 5.54674553 4.56430048
2.66473885 3.14500411 4.56639981
12.37161006 5.54721687 4.57403217
6.84132344 0.75435612 4.58789104
10.99402631 7.95159631 4.58441666
4.06358256 0.75206711 4.58299484
13.76539172 7.95956990 4.58251286
9.60852856 5.54742608 4.58889829
8.23501574 3.14867593 4.58810458
6.83611471 5.54651490 4.58408953
10.98808040 3.14765106 4.59227244
8.22301862 7.95701061 4.58287921
1.28853336 0.74608881 4.58717751
5.45151207 7.93537077 4.61956660
9.61114888 0.74922899 4.59247057
6.84894743 3.91617156 6.87197545
5.44993347 1.53269140 6.88695632
4.03462987 3.90555130 6.81997221
8.22427893 1.54003244 6.90203249
5.44632259 6.32192632 6.88107234
15.14168659 8.75098555 6.89816881
13.73669685 6.35074370 6.84303227
12.37332861 8.74990681 6.88721198
2.66857549 1.53084809 6.88370274
12.36445243 3.94131961 6.88575210
10.98919964 1.54253048 6.89396173
9.60836249 3.93871107 6.91967166
9.60720137 8.74293802 6.88608388
8.23211399 6.34893275 6.86434628
6.84076231 8.75023183 6.89606367
10.98650298 6.34396953 6.88898883
8.49845553 3.31785596 9.50301073
8.11758604 5.36354207 8.94321171
5.49298142 4.85321697 9.57579836
4.87753802 6.30562416 9.57416300
8.01840607 5.66663031 9.92294273
4.86965488 5.45059171 9.06344657
8.53573982 3.30218615 10.49651028
6.31193878 4.33352220 11.08580505
7.77119233 4.59459460 11.04021485
--------------------------------------------------------------------------------------------------------
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 4600 (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) : 0.4229181E+04 (-0.2539386E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14317.473455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010783 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312026
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -405362.50785752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34396723
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00414778
eigenvalues EBANDS = 2471.95045193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.18133230 eV
energy without entropy = 4229.17718452 energy(sigma->0) = 4229.17994971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4334668E+04 (-0.3932724E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14317.473455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010783 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312026
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -405362.50785752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34396723
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00132948
eigenvalues EBANDS = -1862.71166955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.48626644 eV
energy without entropy = -105.48493695 energy(sigma->0) = -105.48582328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3209746E+03 (-0.3006775E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14317.473455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010783 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312026
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -405362.50785752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34396723
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00483380
eigenvalues EBANDS = -2183.69242823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.46086184 eV
energy without entropy = -426.46569564 energy(sigma->0) = -426.46247310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.8462888E+01 (-0.8361223E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14317.473455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010783 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312026
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -405362.50785752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34396723
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00988833
eigenvalues EBANDS = -2192.16037043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.92374951 eV
energy without entropy = -434.93363784 energy(sigma->0) = -434.92704562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2904588E+00 (-0.2893363E+00)
number of electron 674.0000010 magnetization 69.7851345
augmentation part 188.7039414 magnetization 54.6364789
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14317.473455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10025E+02 rms(broyden)= 0.10024E+02
rms(prec ) = 0.10091E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312026
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -405362.50785752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34396723
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00998114
eigenvalues EBANDS = -2192.45092201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.21420828 eV
energy without entropy = -435.22418942 energy(sigma->0) = -435.21753533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.5708093E+02 (-0.1137195E+02)
number of electron 674.0000010 magnetization 66.4606498
augmentation part 198.5384294 magnetization 48.0643464
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.156345 electrons x Angstroem
Tr[quadrupol] -14307.861978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000715 eV
added-field ion interaction 0.374778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68275E+01 rms(broyden)= 0.68273E+01
rms(prec ) = 0.70302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
1.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02640045
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404622.94571404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.64799520
PAW double counting = 52150.89537157 -50442.06326867
entropy T*S EENTRO = 0.00073691
eigenvalues EBANDS = -2793.57037971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.13327936 eV
energy without entropy = -378.13401627 energy(sigma->0) = -378.13352500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10054
total energy-change (2. order) :-0.1383493E+03 (-0.1770133E+02)
number of electron 674.0000010 magnetization 63.5070442
augmentation part 194.2455649 magnetization 52.8200949
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.831668 electrons x Angstroem
Tr[quadrupol] -14329.313838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.098153 eV
added-field ion interaction -37.180918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93283E+01 rms(broyden)= 0.93281E+01
rms(prec ) = 0.10637E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
1.3932 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.37326750
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -405420.66131964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.54995059
PAW double counting = 57385.39203616 -55722.56206589
entropy T*S EENTRO = 0.01265503
eigenvalues EBANDS = -2036.46271488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -516.48261222 eV
energy without entropy = -516.49526725 energy(sigma->0) = -516.48683056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) : 0.8816907E+02 (-0.7312071E+01)
number of electron 674.0000011 magnetization 62.0381041
augmentation part 199.8507542 magnetization 49.2237587
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.557556 electrons x Angstroem
Tr[quadrupol] -14321.088453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.070973 eV
added-field ion interaction 13.028004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58525E+01 rms(broyden)= 0.58523E+01
rms(prec ) = 0.73448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
1.7024 0.5187 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.60936856
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404920.06747730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.87118296
PAW double counting = 60518.84050602 -58889.52831899
entropy T*S EENTRO = 0.00242653
eigenvalues EBANDS = -2469.91680454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.31353784 eV
energy without entropy = -428.31596437 energy(sigma->0) = -428.31434668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) :-0.4228541E+02 (-0.4604694E+01)
number of electron 674.0000010 magnetization 59.7440863
augmentation part 199.2619885 magnetization 47.1489088
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.483508 electrons x Angstroem
Tr[quadrupol] -14312.835172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.180443 eV
added-field ion interaction -20.773034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75475E+01 rms(broyden)= 0.75472E+01
rms(prec ) = 0.10539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8270
2.1478 0.7278 0.3070 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.69886075
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404706.58118691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.58573217
PAW double counting = 61388.68279338 -59767.14102686
entropy T*S EENTRO = 0.01077472
eigenvalues EBANDS = -2683.73047653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -470.59895036 eV
energy without entropy = -470.60972508 energy(sigma->0) = -470.60254193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10549
total energy-change (2. order) : 0.7158275E+02 (-0.4789265E+01)
number of electron 674.0000011 magnetization 57.8717315
augmentation part 201.5067957 magnetization 39.1356745
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.271899 electrons x Angstroem
Tr[quadrupol] -14320.547387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047328 eV
added-field ion interaction 10.638663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46743E+01 rms(broyden)= 0.46740E+01
rms(prec ) = 0.54631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
2.3103 0.7503 0.3087 0.2774 0.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.24367289
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404866.71505583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.32425889
PAW double counting = 62456.31437258 -60844.22007944
entropy T*S EENTRO = 0.00580316
eigenvalues EBANDS = -2476.84474844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.01619728 eV
energy without entropy = -399.02200043 energy(sigma->0) = -399.01813166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9606
total energy-change (2. order) : 0.2319001E+02 (-0.8217128E+00)
number of electron 674.0000010 magnetization 56.9947387
augmentation part 201.5002635 magnetization 41.2022963
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.292385 electrons x Angstroem
Tr[quadrupol] -14320.776177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002501 eV
added-field ion interaction 2.445620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24280E+01 rms(broyden)= 0.24279E+01
rms(prec ) = 0.26357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
2.0144 0.7638 0.7638 0.2976 0.2976 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09545630
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404910.85523194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.16773539
PAW double counting = 63037.60668216 -61429.35592542
entropy T*S EENTRO = 0.01403022
eigenvalues EBANDS = -2397.37451213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.82618651 eV
energy without entropy = -375.84021673 energy(sigma->0) = -375.83086325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10222
total energy-change (2. order) :-0.7054834E-02 (-0.7020840E+00)
number of electron 674.0000011 magnetization 55.9416724
augmentation part 201.2191563 magnetization 39.8967385
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.234949 electrons x Angstroem
Tr[quadrupol] -14318.707022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001615 eV
added-field ion interaction -0.838805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18700E+01 rms(broyden)= 0.18699E+01
rms(prec ) = 0.21750E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6799
1.9732 0.7920 0.7920 0.5404 0.2773 0.2773 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81191781
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404872.60287144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.95271750
PAW double counting = 62239.80917136 -60621.03751439
entropy T*S EENTRO = -0.00560982
eigenvalues EBANDS = -2442.63663129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.83324134 eV
energy without entropy = -375.82763152 energy(sigma->0) = -375.83137140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10037
total energy-change (2. order) :-0.1204673E+01 (-0.2327784E+00)
number of electron 674.0000010 magnetization 54.3019634
augmentation part 200.9811363 magnetization 38.4347831
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.077819 electrons x Angstroem
Tr[quadrupol] -14319.000233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction 0.418723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13201E+01 rms(broyden)= 0.13200E+01
rms(prec ) = 0.14019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6761
2.0197 0.8813 0.8813 0.7159 0.2913 0.2913 0.1069 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07088345
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404894.91029045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.62540054
PAW double counting = 62242.31809324 -60622.68744380
entropy T*S EENTRO = -0.00733169
eigenvalues EBANDS = -2421.32280436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.03791415 eV
energy without entropy = -377.03058245 energy(sigma->0) = -377.03547025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) :-0.3466273E+01 (-0.1211124E+00)
number of electron 674.0000010 magnetization 52.0833092
augmentation part 200.7735230 magnetization 35.5065748
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.125673 electrons x Angstroem
Tr[quadrupol] -14320.023629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000462 eV
added-field ion interaction -1.051175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12184E+01 rms(broyden)= 0.12183E+01
rms(prec ) = 0.13875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6579
2.0169 0.9993 0.9993 0.6608 0.1069 0.3447 0.2836 0.2836 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60070044
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404939.65806791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.88981908
PAW double counting = 62390.55911443 -60771.61070870
entropy T*S EENTRO = -0.00406198
eigenvalues EBANDS = -2375.15656176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.50418748 eV
energy without entropy = -380.50012550 energy(sigma->0) = -380.50283348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.5338424E+01 (-0.1613513E+00)
number of electron 674.0000010 magnetization 49.5873619
augmentation part 200.5124826 magnetization 33.3865165
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.178279 electrons x Angstroem
Tr[quadrupol] -14320.828074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000930 eV
added-field ion interaction -3.086950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12113E+01 rms(broyden)= 0.12113E+01
rms(prec ) = 0.14878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7035
1.9610 1.2241 1.2241 0.6643 0.5387 0.5387 0.2840 0.2840 0.1069 0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56445827
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404982.21153211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48703561
PAW double counting = 62339.09195867 -60718.33450370
entropy T*S EENTRO = -0.00062814
eigenvalues EBANDS = -2335.31497863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.84261111 eV
energy without entropy = -385.84198297 energy(sigma->0) = -385.84240173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) :-0.4707362E+01 (-0.2154864E+00)
number of electron 674.0000010 magnetization 46.7409282
augmentation part 200.1859408 magnetization 31.5389629
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.072251 electrons x Angstroem
Tr[quadrupol] -14321.543160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -1.466620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87825E+00 rms(broyden)= 0.87822E+00
rms(prec ) = 0.97607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7294
1.7347 1.5469 1.5469 0.9186 0.5684 0.5684 0.1069 0.2854 0.2854 0.2576
0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18556533
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -405009.77047892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.54873586
PAW double counting = 62193.28624080 -60570.02120824
entropy T*S EENTRO = 0.00659456
eigenvalues EBANDS = -2313.66100129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.54997298 eV
energy without entropy = -390.55656754 energy(sigma->0) = -390.55217117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10773
total energy-change (2. order) :-0.4469702E+01 (-0.1027029E+00)
number of electron 674.0000010 magnetization 45.4549779
augmentation part 200.0761349 magnetization 30.8433287
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.031926 electrons x Angstroem
Tr[quadrupol] -14322.152117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 0.362299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66846E+00 rms(broyden)= 0.66843E+00
rms(prec ) = 0.68129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
1.7668 1.7668 1.3788 0.9274 0.5329 0.5329 0.4821 0.1069 0.2841 0.2841
0.2534 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01460732
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -405029.43697263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.30431951
PAW double counting = 62125.68282229 -60501.30302567
entropy T*S EENTRO = -0.00005019
eigenvalues EBANDS = -2298.15695443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.01967490 eV
energy without entropy = -395.01962471 energy(sigma->0) = -395.01965817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) :-0.1439096E+01 (-0.2509138E-01)
number of electron 674.0000010 magnetization 42.1435201
augmentation part 200.0628659 magnetization 27.8633429
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.042141 electrons x Angstroem
Tr[quadrupol] -14322.285053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 0.226752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62200E+00 rms(broyden)= 0.62200E+00
rms(prec ) = 0.63665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7404
2.0780 2.0780 0.8892 0.8427 0.8427 0.7282 0.7282 0.1069 0.2844 0.2844
0.3137 0.2446 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87903753
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -405031.89353885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.28570117
PAW double counting = 62125.02085603 -60500.72763380
entropy T*S EENTRO = -0.00386726
eigenvalues EBANDS = -2295.89490458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.45877085 eV
energy without entropy = -396.45490359 energy(sigma->0) = -396.45748176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.3035375E+01 (-0.8377071E-01)
number of electron 674.0000010 magnetization 39.1186451
augmentation part 200.1180643 magnetization 26.0498044
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.037449 electrons x Angstroem
Tr[quadrupol] -14322.368613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 0.089769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61986E+00 rms(broyden)= 0.61986E+00
rms(prec ) = 0.63810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7580
2.4317 2.1725 1.0013 1.0013 0.7447 0.7447 0.7557 0.1069 0.3805 0.2846
0.2846 0.2732 0.2027 0.2279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74206618
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -405028.30052248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.30089120
PAW double counting = 62106.52242485 -60482.42628081
entropy T*S EENTRO = -0.01388142
eigenvalues EBANDS = -2300.19442199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.49414554 eV
energy without entropy = -399.48026412 energy(sigma->0) = -399.48951840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) :-0.2100012E+01 (-0.7278459E-01)
number of electron 674.0000010 magnetization 36.6993292
augmentation part 200.1636697 magnetization 24.8296602
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.001590 electrons x Angstroem
Tr[quadrupol] -14322.388520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.051251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54419E+00 rms(broyden)= 0.54418E+00
rms(prec ) = 0.55588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
2.5747 2.1826 1.0754 1.0754 0.7818 0.7818 0.6035 0.1069 0.3991 0.2845
0.2845 0.3419 0.2526 0.2037 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70358901
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -405022.52672337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.97325527
PAW double counting = 62079.14667490 -60455.05708148
entropy T*S EENTRO = -0.02109750
eigenvalues EBANDS = -2306.68835335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.59415760 eV
energy without entropy = -401.57306010 energy(sigma->0) = -401.58712510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11344
total energy-change (2. order) :-0.2081720E+01 (-0.4290742E-01)
number of electron 674.0000010 magnetization 32.4675115
augmentation part 200.1611671 magnetization 21.6514543
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.006006 electrons x Angstroem
Tr[quadrupol] -14322.386212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.229438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50867E+00 rms(broyden)= 0.50866E+00
rms(prec ) = 0.52015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7923
2.8812 2.0878 1.2402 1.2402 0.8928 0.8928 0.6322 0.5757 0.5757 0.1069
0.2845 0.2845 0.3233 0.2494 0.2021 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42289908
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -405016.48562213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.38854965
PAW double counting = 62055.40717601 -60431.23478028
entropy T*S EENTRO = -0.01958962
eigenvalues EBANDS = -2313.03008952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.67587789 eV
energy without entropy = -403.65628827 energy(sigma->0) = -403.66934802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12613
total energy-change (2. order) :-0.3291608E+01 (-0.1053261E+00)
number of electron 674.0000010 magnetization 23.3777790
augmentation part 200.1038692 magnetization 13.9987603
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.013089 electrons x Angstroem
Tr[quadrupol] -14322.462694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.578113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44840E+00 rms(broyden)= 0.44840E+00
rms(prec ) = 0.45801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
5.4082 2.0335 1.5856 1.5856 0.9379 0.9379 0.7124 0.5984 0.5984 0.1069
0.3944 0.2845 0.2845 0.3122 0.2485 0.2023 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23044599
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -405008.25095338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.71974176
PAW double counting = 62040.77487407 -60416.84653113
entropy T*S EENTRO = -0.00664952
eigenvalues EBANDS = -2322.46399289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.96748617 eV
energy without entropy = -406.96083665 energy(sigma->0) = -406.96526966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14378
total energy-change (2. order) :-0.4110126E+01 (-0.2974094E+00)
number of electron 674.0000010 magnetization 21.9320496
augmentation part 200.0479004 magnetization 16.7470313
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.082141 electrons x Angstroem
Tr[quadrupol] -14322.495871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction 2.647703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60959E+00 rms(broyden)= 0.60957E+00
rms(prec ) = 0.65322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
5.8073 2.0854 1.6276 1.6276 0.9455 0.9455 0.7057 0.6014 0.6014 0.4201
0.1069 0.2845 0.2845 0.3168 0.2484 0.2024 0.2057 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.29984304
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404982.10621223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.34516635
PAW double counting = 61982.19020454 -60358.86804712
entropy T*S EENTRO = -0.02555540
eigenvalues EBANDS = -2350.78859018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07761207 eV
energy without entropy = -411.05205667 energy(sigma->0) = -411.06909360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10649
total energy-change (2. order) :-0.1484327E+01 (-0.1040839E-01)
number of electron 674.0000010 magnetization 22.0408344
augmentation part 200.0209882 magnetization 17.5742592
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.076975 electrons x Angstroem
Tr[quadrupol] -14322.366464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction 2.710822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55720E+00 rms(broyden)= 0.55719E+00
rms(prec ) = 0.58165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
5.7667 2.0671 1.6150 1.6150 0.9436 0.9436 0.7115 0.6003 0.6003 0.4262
0.2845 0.2845 0.1069 0.3178 0.2485 0.2062 0.2024 0.1717 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36298680
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404974.47067603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84920458
PAW double counting = 61957.48930003 -60334.23433623
entropy T*S EENTRO = -0.02271468
eigenvalues EBANDS = -2358.41128254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56193916 eV
energy without entropy = -412.53922448 energy(sigma->0) = -412.55436760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.2963433E+00 (-0.1441994E-02)
number of electron 674.0000010 magnetization 22.6423372
augmentation part 200.0239906 magnetization 18.1158775
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.077649 electrons x Angstroem
Tr[quadrupol] -14322.370861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction 2.734574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55806E+00 rms(broyden)= 0.55806E+00
rms(prec ) = 0.58379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8865
5.7396 2.0780 1.6010 1.6010 0.9408 0.9408 0.4844 0.7218 0.5986 0.5986
0.4359 0.2844 0.2844 0.3194 0.1069 0.2483 0.2064 0.2024 0.1691 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.38673503
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404975.27049453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55245368
PAW double counting = 61959.71578278 -60336.46125421
entropy T*S EENTRO = -0.02319937
eigenvalues EBANDS = -2357.63388479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.85828248 eV
energy without entropy = -412.83508311 energy(sigma->0) = -412.85054936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.1322477E+00 (-0.8755001E-03)
number of electron 674.0000010 magnetization 21.8202429
augmentation part 200.0200439 magnetization 16.9688459
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.079954 electrons x Angstroem
Tr[quadrupol] -14322.454609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction 2.815753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55437E+00 rms(broyden)= 0.55436E+00
rms(prec ) = 0.58259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8483
5.7581 2.0760 1.6023 1.6023 0.9412 0.9412 0.7222 0.5988 0.5988 0.2587
0.2587 0.4379 0.2844 0.2844 0.3197 0.1069 0.2483 0.2067 0.2024 0.1822
0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.46790389
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404979.40112289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69203426
PAW double counting = 61961.97222353 -60338.64599827
entropy T*S EENTRO = -0.02557099
eigenvalues EBANDS = -2353.66108326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72603483 eV
energy without entropy = -412.70046384 energy(sigma->0) = -412.71751116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10542
total energy-change (2. order) :-0.9791431E-01 (-0.9397706E-03)
number of electron 674.0000010 magnetization 23.7039364
augmentation part 200.0221817 magnetization 19.2862919
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.083206 electrons x Angstroem
Tr[quadrupol] -14322.384733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction 2.930277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56603E+00 rms(broyden)= 0.56603E+00
rms(prec ) = 0.59648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
5.6045 1.9661 2.0582 1.5903 1.5903 0.9355 0.9355 0.7126 0.6005 0.6005
0.4645 0.4645 0.4305 0.1069 0.2845 0.2845 0.3199 0.2488 0.2378 0.2039
0.2018 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.58241241
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404975.21068213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.58695997
PAW double counting = 61959.32946038 -60336.05423575
entropy T*S EENTRO = -0.02178327
eigenvalues EBANDS = -2357.91165966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.82394913 eV
energy without entropy = -412.80216586 energy(sigma->0) = -412.81668804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11979
total energy-change (2. order) : 0.2276028E+00 (-0.2675181E-02)
number of electron 674.0000010 magnetization 27.8645349
augmentation part 200.0250184 magnetization 22.3894963
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.071383 electrons x Angstroem
Tr[quadrupol] -14322.515846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 2.513898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53988E+00 rms(broyden)= 0.53988E+00
rms(prec ) = 0.56590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
6.2406 4.9524 2.0231 1.5680 1.5680 0.8555 0.8555 0.8865 0.8865 0.7822
0.6021 0.6021 0.5097 0.1069 0.2845 0.2845 0.3299 0.2936 0.2537 0.2461
0.2044 0.2020 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.16608712
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404983.20651594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.85445087
PAW double counting = 61974.18369920 -60350.91487288
entropy T*S EENTRO = -0.02829429
eigenvalues EBANDS = -2349.52647933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.59634632 eV
energy without entropy = -412.56805203 energy(sigma->0) = -412.58691489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15376
total energy-change (2. order) : 0.1451279E+00 (-0.1641142E-01)
number of electron 674.0000010 magnetization 32.9013045
augmentation part 200.1046563 magnetization 24.8593810
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.047645 electrons x Angstroem
Tr[quadrupol] -14322.548416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 1.820074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55729E+00 rms(broyden)= 0.55727E+00
rms(prec ) = 0.59935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
7.4742 6.7219 2.0177 1.5846 1.5846 0.9357 0.9357 0.8896 0.8896 0.8083
0.5958 0.5958 0.5290 0.1069 0.2845 0.2845 0.3361 0.3076 0.2594 0.2471
0.2020 0.2041 0.2140 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47234519
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404985.35117453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42334379
PAW double counting = 61987.36025103 -60364.27997271
entropy T*S EENTRO = -0.01561296
eigenvalues EBANDS = -2346.93597719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45121846 eV
energy without entropy = -412.43560550 energy(sigma->0) = -412.44601414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16105
total energy-change (2. order) : 0.3510820E+00 (-0.2559541E-01)
number of electron 674.0000010 magnetization 37.0912077
augmentation part 200.1584227 magnetization 27.2918436
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.039933 electrons x Angstroem
Tr[quadrupol] -14322.448294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.525468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67266E+00 rms(broyden)= 0.67264E+00
rms(prec ) = 0.71467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
8.5771 6.5341 2.0110 1.5921 1.5921 0.9431 0.9431 0.9186 0.9186 0.7724
0.5950 0.5950 0.5277 0.1069 0.2845 0.2845 0.3339 0.3070 0.2637 0.2474
0.2020 0.2040 0.2149 0.1798 0.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17775918
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404980.48037350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36318280
PAW double counting = 61994.30024678 -60371.54048022
entropy T*S EENTRO = -0.01018008
eigenvalues EBANDS = -2351.78587033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.10013647 eV
energy without entropy = -412.08995638 energy(sigma->0) = -412.09674310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13579
total energy-change (2. order) : 0.4986996E+00 (-0.5275457E-02)
number of electron 674.0000010 magnetization 25.9090925
augmentation part 200.1311830 magnetization 15.5878869
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.034362 electrons x Angstroem
Tr[quadrupol] -14322.548109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.312667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87317E+00 rms(broyden)= 0.87317E+00
rms(prec ) = 0.90616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0557
7.8449 4.4216 2.0864 1.6182 1.6182 0.7582 0.9870 0.9870 0.8429 0.7793
0.7793 0.5803 0.5803 0.5193 0.4667 0.1069 0.2845 0.2845 0.3289 0.2977
0.2509 0.2459 0.2043 0.2020 0.1784 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96496971
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404986.00006250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.20604768
PAW double counting = 62019.87711393 -60397.32328860
entropy T*S EENTRO = 0.00535537
eigenvalues EBANDS = -2346.20715134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60143684 eV
energy without entropy = -411.60679221 energy(sigma->0) = -411.60322196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16474
total energy-change (2. order) :-0.1253521E+01 (-0.3848248E-01)
number of electron 674.0000010 magnetization 19.3701776
augmentation part 200.1676984 magnetization 11.5044447
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.061690 electrons x Angstroem
Tr[quadrupol] -14321.885093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction 2.356611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51021E+00 rms(broyden)= 0.51019E+00
rms(prec ) = 0.56403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
10.0358 2.2568 2.2568 2.1465 1.7590 1.7590 1.1037 1.1037 0.7639 0.7639
0.6762 0.6762 0.6044 0.6044 0.5765 0.1069 0.2845 0.2845 0.3531 0.3218
0.2870 0.2517 0.2454 0.2044 0.2020 0.1788 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.00883739
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404954.68083810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22383123
PAW double counting = 61923.61742389 -60300.50754725
entropy T*S EENTRO = -0.01138401
eigenvalues EBANDS = -2378.38085950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.85495744 eV
energy without entropy = -412.84357343 energy(sigma->0) = -412.85116277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16091
total energy-change (2. order) :-0.4845218E+00 (-0.2564228E-01)
number of electron 674.0000010 magnetization 14.0856215
augmentation part 200.0896481 magnetization 9.3596209
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.104600 electrons x Angstroem
Tr[quadrupol] -14320.835522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction 3.059536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52825E+00 rms(broyden)= 0.52823E+00
rms(prec ) = 0.56174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
13.1235 2.3135 2.3135 2.1768 1.7929 1.7929 1.1802 1.1802 0.7626 0.7626
0.6485 0.6485 0.6167 0.6167 0.5879 0.4570 0.1069 0.2845 0.2845 0.3345
0.3036 0.2784 0.2486 0.2450 0.2044 0.2020 0.1787 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.71155328
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404915.10362423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23181257
PAW double counting = 61882.59892531 -60259.74954068
entropy T*S EENTRO = -0.02564540
eigenvalues EBANDS = -2417.87853902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33947925 eV
energy without entropy = -413.31383385 energy(sigma->0) = -413.33093079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15546
total energy-change (2. order) :-0.1210559E+01 (-0.1544005E-01)
number of electron 674.0000010 magnetization 8.2522693
augmentation part 200.0979960 magnetization 5.8047619
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.125899 electrons x Angstroem
Tr[quadrupol] -14320.070596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction 3.306897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52499E+00 rms(broyden)= 0.52497E+00
rms(prec ) = 0.54512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
16.5394 2.1905 2.1905 2.1964 1.7830 1.7830 1.2399 1.2399 0.7805 0.7805
0.6828 0.6828 0.5977 0.5977 0.6092 0.5288 0.1069 0.2845 0.2845 0.3422
0.3124 0.2856 0.2497 0.2457 0.2043 0.2021 0.1946 0.1787 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.95877142
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404882.73267615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67686548
PAW double counting = 61865.95161371 -60243.55915794
entropy T*S EENTRO = -0.00246595
eigenvalues EBANDS = -2449.71856787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55003838 eV
energy without entropy = -414.54757243 energy(sigma->0) = -414.54921640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14907
total energy-change (2. order) :-0.9043883E+00 (-0.1113589E-01)
number of electron 674.0000010 magnetization 6.3058864
augmentation part 200.1532625 magnetization 5.0107486
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.139933 electrons x Angstroem
Tr[quadrupol] -14319.317424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000573 eV
added-field ion interaction 2.422981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28911E+00 rms(broyden)= 0.28910E+00
rms(prec ) = 0.29969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
17.3662 2.1462 2.1462 2.1815 1.7808 1.7808 1.2589 1.2589 0.7742 0.7742
0.6828 0.6828 0.5896 0.5896 0.5957 0.5278 0.1069 0.2845 0.2845 0.3390
0.2913 0.2913 0.2489 0.2489 0.2425 0.2045 0.2017 0.1918 0.1789 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.07474592
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404851.38238314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47607523
PAW double counting = 61850.38729235 -60228.38847644
entropy T*S EENTRO = 0.01718992
eigenvalues EBANDS = -2479.51444944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45442667 eV
energy without entropy = -415.47161659 energy(sigma->0) = -415.46015664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11180
total energy-change (2. order) :-0.3788809E+00 (-0.1304997E-02)
number of electron 674.0000010 magnetization 6.0635973
augmentation part 200.1662520 magnetization 5.0027096
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.139912 electrons x Angstroem
Tr[quadrupol] -14319.056854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000573 eV
added-field ion interaction 2.005167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19791E+00 rms(broyden)= 0.19791E+00
rms(prec ) = 0.20626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
17.4337 2.1602 2.1602 2.1570 1.7809 1.7809 1.2648 1.2648 0.7698 0.7698
0.6661 0.6661 0.5885 0.5885 0.5904 0.5191 0.3519 0.3519 0.1069 0.2845
0.2845 0.3385 0.3080 0.2781 0.2491 0.2454 0.2044 0.2020 0.1916 0.1787
0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65693167
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404842.08953803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02647474
PAW double counting = 61850.91145937 -60228.99520736
entropy T*S EENTRO = 0.01306052
eigenvalues EBANDS = -2488.23206737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83330753 eV
energy without entropy = -415.84636806 energy(sigma->0) = -415.83766104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10227
total energy-change (2. order) :-0.8694005E-01 (-0.2350678E-03)
number of electron 674.0000010 magnetization 4.5777420
augmentation part 200.1673551 magnetization 3.5642748
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.139851 electrons x Angstroem
Tr[quadrupol] -14318.979189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000572 eV
added-field ion interaction 2.004295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18414E+00 rms(broyden)= 0.18414E+00
rms(prec ) = 0.19229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
18.9604 2.0741 2.0741 1.8718 1.8416 1.8416 1.3640 1.3640 0.9734 0.9734
0.7388 0.7388 0.7151 0.7151 0.6088 0.6088 0.6246 0.5443 0.1069 0.2845
0.2845 0.3517 0.3193 0.3007 0.2659 0.2497 0.2451 0.2044 0.2020 0.1915
0.1787 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65606008
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404839.64605462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93218920
PAW double counting = 61858.97470103 -60237.10684524
entropy T*S EENTRO = 0.01196492
eigenvalues EBANDS = -2490.61784188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92024759 eV
energy without entropy = -415.93221251 energy(sigma->0) = -415.92423590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13926
total energy-change (2. order) :-0.3480299E+00 (-0.2150357E-02)
number of electron 674.0000010 magnetization 3.4060608
augmentation part 200.1996412 magnetization 2.6837825
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.142858 electrons x Angstroem
Tr[quadrupol] -14318.327401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000597 eV
added-field ion interaction 1.194920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14050E+00 rms(broyden)= 0.14050E+00
rms(prec ) = 0.14706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
20.1562 1.9190 1.9190 2.1064 2.1064 1.6116 1.6116 1.5283 1.0415 1.0415
0.7278 0.7278 0.7393 0.7393 0.5972 0.5972 0.6284 0.5506 0.4138 0.1069
0.2845 0.2845 0.3383 0.3136 0.2810 0.2545 0.2461 0.2461 0.2044 0.2020
0.1915 0.1787 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84666055
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404818.32937102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44715371
PAW double counting = 61897.86458017 -60276.44651196
entropy T*S EENTRO = 0.00587149
eigenvalues EBANDS = -2510.53223933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26827748 eV
energy without entropy = -416.27414896 energy(sigma->0) = -416.27023464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12935
total energy-change (2. order) :-0.2015151E+00 (-0.1282435E-02)
number of electron 674.0000010 magnetization 2.6580609
augmentation part 200.2184116 magnetization 2.1946869
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.144406 electrons x Angstroem
Tr[quadrupol] -14317.781087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000610 eV
added-field ion interaction -0.084697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11372E+00 rms(broyden)= 0.11372E+00
rms(prec ) = 0.11919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
21.0664 2.3378 2.3378 1.8651 1.8651 1.6942 1.6942 1.3972 1.0752 1.0752
0.7662 0.7662 0.7308 0.7308 0.5946 0.5946 0.5924 0.5629 0.5629 0.1069
0.2845 0.2845 0.3473 0.3190 0.2940 0.2669 0.2493 0.2456 0.2044 0.2020
0.1787 0.1913 0.1970 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56703105
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404801.83783685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13568340
PAW double counting = 61914.17499617 -60292.99220631
entropy T*S EENTRO = 0.00242170
eigenvalues EBANDS = -2525.39546067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46979259 eV
energy without entropy = -416.47221429 energy(sigma->0) = -416.47059982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12076
total energy-change (2. order) :-0.1265316E+00 (-0.7841806E-03)
number of electron 674.0000010 magnetization 2.2677083
augmentation part 200.2243533 magnetization 1.9642429
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.173519 electrons x Angstroem
Tr[quadrupol] -14317.750140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000881 eV
added-field ion interaction 6.628558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95522E-01 rms(broyden)= 0.95520E-01
rms(prec ) = 0.99786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
21.5321 2.4229 2.4229 1.8522 1.8522 1.6990 1.6990 1.4116 1.1172 1.1172
0.8454 0.8454 0.6922 0.6922 0.5991 0.5991 0.5994 0.5920 0.5920 0.1069
0.3885 0.2845 0.2845 0.3402 0.3105 0.2846 0.2583 0.2493 0.2450 0.2044
0.2020 0.1915 0.1787 0.1671 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.28001474
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404789.12955318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94273322
PAW double counting = 61919.84485006 -60298.71680658
entropy T*S EENTRO = 0.00011294
eigenvalues EBANDS = -2544.69325435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59632423 eV
energy without entropy = -416.59643717 energy(sigma->0) = -416.59636188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11219
total energy-change (2. order) :-0.5951538E-01 (-0.4500159E-03)
number of electron 674.0000010 magnetization 1.4397803
augmentation part 200.2232062 magnetization 1.2133246
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.190777 electrons x Angstroem
Tr[quadrupol] -14317.597983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001065 eV
added-field ion interaction 10.133866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75613E-01 rms(broyden)= 0.75612E-01
rms(prec ) = 0.78438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
22.4307 2.5256 2.5256 1.8441 1.8441 1.6769 1.5995 1.5995 1.0507 1.0507
0.9753 0.9753 0.6960 0.6960 0.6836 0.6836 0.6766 0.6058 0.6058 0.5162
0.1069 0.2845 0.2845 0.3519 0.3204 0.3073 0.2769 0.2528 0.2473 0.2464
0.2044 0.2020 0.1915 0.1787 0.1682 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.78513910
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404779.72467187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85466093
PAW double counting = 61918.30133394 -60297.09301294
entropy T*S EENTRO = -0.00041717
eigenvalues EBANDS = -2557.65445052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65583962 eV
energy without entropy = -416.65542244 energy(sigma->0) = -416.65570056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11675
total energy-change (2. order) :-0.7398722E-01 (-0.7067179E-03)
number of electron 674.0000010 magnetization 0.7866978
augmentation part 200.2250439 magnetization 0.7161174
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.191807 electrons x Angstroem
Tr[quadrupol] -14317.212431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001076 eV
added-field ion interaction 11.333119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63477E-01 rms(broyden)= 0.63476E-01
rms(prec ) = 0.66683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
23.1088 2.5801 2.5801 2.1716 1.8499 1.8499 1.5470 1.5470 1.1531 1.0586
1.0586 0.7073 0.7073 0.7848 0.7848 0.7177 0.7177 0.6032 0.6032 0.5017
0.4402 0.1069 0.2845 0.2845 0.3448 0.3167 0.2951 0.2727 0.2510 0.2454
0.2454 0.2044 0.2020 0.1915 0.1787 0.1676 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.98438070
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404766.74664511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75948103
PAW double counting = 61909.06201789 -60287.67779243
entropy T*S EENTRO = -0.00134218
eigenvalues EBANDS = -2571.98550566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72982683 eV
energy without entropy = -416.72848466 energy(sigma->0) = -416.72937944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11668
total energy-change (2. order) :-0.9575069E-01 (-0.6776696E-03)
number of electron 674.0000010 magnetization 0.3776527
augmentation part 200.2305610 magnetization 0.4177323
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.187448 electrons x Angstroem
Tr[quadrupol] -14316.837344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001028 eV
added-field ion interaction 11.075580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47516E-01 rms(broyden)= 0.47515E-01
rms(prec ) = 0.51962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
23.7932 2.8158 2.8158 2.5154 1.8626 1.8626 1.5100 1.5100 1.2956 1.1372
1.1372 0.8054 0.8054 0.7102 0.7102 0.7177 0.7177 0.6033 0.6033 0.5730
0.5730 0.1069 0.2845 0.2845 0.3646 0.3367 0.3155 0.2960 0.2697 0.2501
0.2458 0.2445 0.2044 0.2020 0.1915 0.1787 0.1675 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.72688945
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404755.49691098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65666558
PAW double counting = 61900.93243284 -60279.38478630
entropy T*S EENTRO = -0.00088407
eigenvalues EBANDS = -2583.13456298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82557752 eV
energy without entropy = -416.82469346 energy(sigma->0) = -416.82528284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11955
total energy-change (2. order) :-0.7824868E-01 (-0.7521385E-03)
number of electron 674.0000010 magnetization -0.0432562
augmentation part 200.2289576 magnetization 0.0411552
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.187200 electrons x Angstroem
Tr[quadrupol] -14316.527575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001025 eV
added-field ion interaction 10.502381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59844E-01 rms(broyden)= 0.59842E-01
rms(prec ) = 0.66074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4157
24.2258 4.0972 2.4061 2.4061 1.8701 1.8701 1.4953 1.4953 1.5473 1.1655
1.1655 0.8486 0.8486 0.7040 0.7040 0.7375 0.7375 0.6031 0.6031 0.6003
0.5786 0.4328 0.1069 0.2845 0.2845 0.3479 0.3245 0.3063 0.2984 0.2682
0.2503 0.2448 0.2448 0.2044 0.2020 0.1915 0.1787 0.1676 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.15369334
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404746.69625234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59061324
PAW double counting = 61897.14661973 -60275.45271723
entropy T*S EENTRO = -0.00036936
eigenvalues EBANDS = -2591.52099251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90382620 eV
energy without entropy = -416.90345685 energy(sigma->0) = -416.90370308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11785
total energy-change (2. order) :-0.1082235E-01 (-0.6169712E-03)
number of electron 674.0000010 magnetization -0.2760080
augmentation part 200.2271355 magnetization -0.1363863
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.180427 electrons x Angstroem
Tr[quadrupol] -14316.198125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000952 eV
added-field ion interaction 9.045747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60180E-01 rms(broyden)= 0.60180E-01
rms(prec ) = 0.67935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
24.4498 4.9794 2.3208 1.8721 1.8721 1.9978 1.9978 1.4983 1.4983 1.1566
1.1566 0.8773 0.8773 0.8090 0.8090 0.7030 0.7030 0.6012 0.6012 0.6260
0.5477 0.5477 0.1069 0.3770 0.2845 0.2845 0.3435 0.3176 0.3041 0.2796
0.2628 0.2494 0.2456 0.2441 0.2044 0.2020 0.1915 0.1787 0.1675 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.69713232
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404738.46518407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57041395
PAW double counting = 61901.68276476 -60279.98846850
entropy T*S EENTRO = 0.00019539
eigenvalues EBANDS = -2598.28708131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91464855 eV
energy without entropy = -416.91484394 energy(sigma->0) = -416.91471368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.5285332E-01 (-0.4070950E-03)
number of electron 674.0000010 magnetization -0.6199007
augmentation part 200.2315971 magnetization -0.4456183
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.170106 electrons x Angstroem
Tr[quadrupol] -14316.011089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000847 eV
added-field ion interaction 8.020766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38914E-01 rms(broyden)= 0.38912E-01
rms(prec ) = 0.40493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
24.8213 5.7458 2.2582 2.2582 1.8719 1.8719 2.1555 1.5151 1.5151 1.0906
1.0906 1.0037 1.0037 0.8185 0.8185 0.7050 0.7050 0.6008 0.6008 0.6516
0.5597 0.5597 0.4787 0.1069 0.2845 0.2845 0.3549 0.3370 0.3169 0.2972
0.2716 0.2512 0.2474 0.2448 0.2448 0.2044 0.2020 0.1915 0.1787 0.1675
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.67225719
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404733.64184333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49314454
PAW double counting = 61908.37061962 -60286.80131041
entropy T*S EENTRO = -0.00020163
eigenvalues EBANDS = -2601.93574678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96750187 eV
energy without entropy = -416.96730024 energy(sigma->0) = -416.96743466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12015
total energy-change (2. order) :-0.9832449E-01 (-0.6201341E-03)
number of electron 674.0000010 magnetization -0.6247762
augmentation part 200.2364398 magnetization -0.4055534
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.155057 electrons x Angstroem
Tr[quadrupol] -14315.816480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000703 eV
added-field ion interaction 6.848570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39023E-01 rms(broyden)= 0.39021E-01
rms(prec ) = 0.41382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
25.0220 6.5543 2.4601 2.4601 1.8700 1.8700 2.0845 1.5075 1.5075 1.1039
1.1039 1.0534 1.0534 0.8150 0.8150 0.7047 0.7047 0.6825 0.6007 0.6007
0.5935 0.5935 0.4891 0.4891 0.1069 0.2845 0.2845 0.3535 0.3313 0.3137
0.2964 0.2701 0.2503 0.2441 0.2446 0.2446 0.2044 0.2020 0.1915 0.1787
0.1675 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.50020418
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.53595866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38007967
PAW double counting = 61906.70184581 -60285.19646266
entropy T*S EENTRO = 0.00032073
eigenvalues EBANDS = -2605.79143435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06582636 eV
energy without entropy = -417.06614709 energy(sigma->0) = -417.06593327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.6654397E-01 (-0.3456703E-03)
number of electron 674.0000010 magnetization -0.4614784
augmentation part 200.2358742 magnetization -0.2588405
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.143142 electrons x Angstroem
Tr[quadrupol] -14315.708162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000599 eV
added-field ion interaction 5.895203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32356E-01 rms(broyden)= 0.32355E-01
rms(prec ) = 0.34011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
25.0369 8.5946 2.5150 2.5150 1.8697 1.8697 2.1482 1.4937 1.4937 1.3001
1.3001 1.0865 1.0865 0.8359 0.8359 0.7036 0.7036 0.7046 0.7046 0.6668
0.6018 0.6018 0.5435 0.5435 0.1069 0.3760 0.2845 0.2845 0.3455 0.3180
0.3157 0.2952 0.2703 0.2502 0.2446 0.2446 0.2418 0.2044 0.2020 0.1915
0.1787 0.1675 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.54694109
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404726.44063000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32321225
PAW double counting = 61904.84899722 -60283.31941627
entropy T*S EENTRO = 0.00038628
eigenvalues EBANDS = -2606.96743982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13237033 eV
energy without entropy = -417.13275661 energy(sigma->0) = -417.13249909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12037
total energy-change (2. order) :-0.8501642E-01 (-0.4321913E-03)
number of electron 674.0000010 magnetization -0.3710268
augmentation part 200.2305975 magnetization -0.2266859
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.127135 electrons x Angstroem
Tr[quadrupol] -14315.636194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000473 eV
added-field ion interaction 4.856660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21830E-01 rms(broyden)= 0.21829E-01
rms(prec ) = 0.23996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
25.0118 9.1190 2.6404 2.6404 1.8696 1.8696 2.1406 1.4796 1.4796 1.2692
1.2692 1.1033 1.1033 0.8457 0.8457 0.7033 0.7033 0.7370 0.7370 0.6784
0.6017 0.6017 0.5440 0.5440 0.1069 0.3938 0.3938 0.2845 0.2845 0.3449
0.3205 0.3087 0.2955 0.2701 0.2502 0.2446 0.2446 0.2417 0.2044 0.2020
0.1915 0.1787 0.1675 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.50852447
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404725.89146154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25504684
PAW double counting = 61904.93900748 -60283.38420539
entropy T*S EENTRO = 0.00002328
eigenvalues EBANDS = -2606.51990081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21738676 eV
energy without entropy = -417.21741004 energy(sigma->0) = -417.21739452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10905
total energy-change (2. order) :-0.4562648E-01 (-0.8472915E-04)
number of electron 674.0000010 magnetization -0.3301606
augmentation part 200.2295516 magnetization -0.2183370
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.120964 electrons x Angstroem
Tr[quadrupol] -14315.625071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction 4.259994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16244E-01 rms(broyden)= 0.16244E-01
rms(prec ) = 0.17291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
24.8980 9.4645 1.8327 1.8327 2.4377 2.0819 2.0819 1.5474 1.5474 0.8736
0.8736 0.6753 0.6753 0.8630 0.7033 0.7033 0.7441 0.6051 0.6051 0.5271
0.4285 0.4285 0.1365 0.3807 0.1645 0.1674 0.1787 0.3332 0.3268 0.3203
0.3042 0.2923 0.1913 0.2063 0.2017 0.2697 0.2507 0.2438 0.2438 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.91190389
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404726.24730744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21139620
PAW double counting = 61904.00457695 -60282.46527152
entropy T*S EENTRO = -0.00012694
eigenvalues EBANDS = -2605.55376329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26301323 eV
energy without entropy = -417.26288629 energy(sigma->0) = -417.26297092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10756
total energy-change (2. order) :-0.3511166E-01 (-0.4649823E-04)
number of electron 674.0000010 magnetization -0.2284698
augmentation part 200.2289406 magnetization -0.1347370
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.116624 electrons x Angstroem
Tr[quadrupol] -14315.615461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction 3.759183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15343E-01 rms(broyden)= 0.15343E-01
rms(prec ) = 0.15667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
24.8081 10.6411 2.6573 2.6573 1.8750 1.8750 2.0103 1.6179 1.6179 0.8788
0.8788 0.6786 0.6786 0.8054 0.8054 0.7377 0.7377 0.6587 0.6587 0.4997
0.4997 0.4937 0.3855 0.1392 0.3624 0.3273 0.3273 0.3121 0.1643 0.1674
0.1787 0.2937 0.1911 0.2063 0.2017 0.2738 0.2693 0.2507 0.2439 0.2439
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.41112275
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404726.56879918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17500935
PAW double counting = 61902.27362901 -60280.74803692
entropy T*S EENTRO = -0.00031294
eigenvalues EBANDS = -2604.71631588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29812489 eV
energy without entropy = -417.29781196 energy(sigma->0) = -417.29802058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11325
total energy-change (2. order) :-0.3224785E-01 (-0.5353086E-04)
number of electron 674.0000010 magnetization -0.1496789
augmentation part 200.2307302 magnetization -0.0817966
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.110466 electrons x Angstroem
Tr[quadrupol] -14315.590171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction 3.231122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99788E-02 rms(broyden)= 0.99786E-02
rms(prec ) = 0.10297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
24.6574 11.1159 2.7866 2.7866 1.9037 1.9037 2.0228 1.6291 1.6291 0.9895
0.9895 0.8203 0.8203 0.6759 0.6759 0.7640 0.7640 0.6480 0.6480 0.5272
0.5272 0.4524 0.4103 0.1389 0.3873 0.3508 0.1643 0.1674 0.1787 0.3298
0.3213 0.3114 0.2935 0.1910 0.2064 0.2018 0.2700 0.2599 0.2507 0.2438
0.2438 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.88310296
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404726.42764682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14156965
PAW double counting = 61901.66715584 -60280.14984694
entropy T*S EENTRO = -0.00041258
eigenvalues EBANDS = -2604.31987377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33037275 eV
energy without entropy = -417.32996017 energy(sigma->0) = -417.33023522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10494
total energy-change (2. order) :-0.8210331E-02 (-0.1370168E-04)
number of electron 674.0000010 magnetization -0.1145510
augmentation part 200.2311589 magnetization -0.0650156
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.106523 electrons x Angstroem
Tr[quadrupol] -14315.575000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction 2.797964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68943E-02 rms(broyden)= 0.68941E-02
rms(prec ) = 0.79812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
24.5562 11.3216 2.8796 2.8796 1.9066 1.9066 2.1983 1.6329 1.6329 1.0881
1.0881 0.8312 0.8312 0.6733 0.6733 0.7628 0.7628 0.6545 0.6545 0.4894
0.4894 0.4973 0.4973 0.3933 0.1423 0.3595 0.1640 0.1674 0.1787 0.3319
0.3203 0.3203 0.3044 0.2920 0.1911 0.2065 0.2017 0.2698 0.2594 0.2507
0.2440 0.2440 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.44996946
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404726.64135781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13475075
PAW double counting = 61901.61353385 -60280.09096453
entropy T*S EENTRO = -0.00045996
eigenvalues EBANDS = -2603.67963375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33858308 eV
energy without entropy = -417.33812311 energy(sigma->0) = -417.33842976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8295
total energy-change (2. order) :-0.3177849E-02 (-0.4729686E-05)
number of electron 674.0000010 magnetization -0.0693239
augmentation part 200.2306428 magnetization -0.0312911
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.104608 electrons x Angstroem
Tr[quadrupol] -14315.580252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction 2.747665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53319E-02 rms(broyden)= 0.53317E-02
rms(prec ) = 0.63728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
24.4731 11.5355 3.4732 2.4613 2.4613 1.8828 1.8828 1.6364 1.6364 1.3563
0.8771 0.8771 0.6769 0.6769 0.8520 0.7775 0.7775 0.6736 0.6736 0.5723
0.5723 0.5307 0.5307 0.4273 0.3723 0.3664 0.1605 0.1605 0.3290 0.3290
0.1673 0.1789 0.3154 0.2978 0.2944 0.1912 0.2016 0.2064 0.2699 0.2515
0.2515 0.2417 0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.39968286
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404726.99433121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13351414
PAW double counting = 61901.33627656 -60279.80773318
entropy T*S EENTRO = -0.00047266
eigenvalues EBANDS = -2603.28427636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34176092 eV
energy without entropy = -417.34128826 energy(sigma->0) = -417.34160337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8470
total energy-change (2. order) :-0.2646547E-02 (-0.5618040E-05)
number of electron 674.0000010 magnetization -0.0460867
augmentation part 200.2302255 magnetization -0.0229756
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.102141 electrons x Angstroem
Tr[quadrupol] -14315.761915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction 6.339865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37384E-02 rms(broyden)= 0.37381E-02
rms(prec ) = 0.43987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
15.1665 11.6171 3.8540 1.7427 1.7427 2.1877 2.1877 1.4703 1.4703 1.0217
0.9024 0.9024 0.8434 0.7037 0.7037 0.6233 0.6233 0.5563 0.5354 0.5354
0.1471 0.3818 0.3720 0.3600 0.1623 0.1674 0.1801 0.1910 0.2042 0.3314
0.3240 0.3148 0.2992 0.2734 0.2734 0.2370 0.2528 0.2453 0.2453 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.99189774
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404727.42476652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13316121
PAW double counting = 61901.17237792 -60279.63943048
entropy T*S EENTRO = -0.00046413
eigenvalues EBANDS = -2606.45276214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34440747 eV
energy without entropy = -417.34394334 energy(sigma->0) = -417.34425276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8374
total energy-change (2. order) :-0.1239955E-02 (-0.5377503E-05)
number of electron 674.0000010 magnetization -0.0302106
augmentation part 200.2302169 magnetization -0.0164286
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.100470 electrons x Angstroem
Tr[quadrupol] -14315.576310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000295 eV
added-field ion interaction 2.339189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25539E-02 rms(broyden)= 0.25536E-02
rms(prec ) = 0.26184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
15.4203 11.8355 3.9618 2.2039 2.2039 1.7064 1.7064 1.5495 1.5495 1.0472
0.8915 0.8915 0.8925 0.7162 0.7162 0.6336 0.6336 0.5072 0.5072 0.5447
0.5192 0.1410 0.3768 0.3768 0.3455 0.1631 0.1672 0.1802 0.1908 0.2040
0.3287 0.3237 0.3168 0.2992 0.2736 0.2685 0.2361 0.2527 0.2444 0.2444
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99123190
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404727.85850035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13407932
PAW double counting = 61901.26678148 -60279.73386715
entropy T*S EENTRO = -0.00045190
eigenvalues EBANDS = -2602.02049963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34564743 eV
energy without entropy = -417.34519552 energy(sigma->0) = -417.34549679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6755
total energy-change (2. order) :-0.1758519E-03 (-0.1151898E-05)
number of electron 674.0000010 magnetization -0.0202384
augmentation part 200.2300831 magnetization -0.0104380
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.099645 electrons x Angstroem
Tr[quadrupol] -14315.502282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction 0.833469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17739E-02 rms(broyden)= 0.17736E-02
rms(prec ) = 0.18241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
15.6744 11.9972 4.0565 2.2242 2.2242 1.6843 1.6843 1.5466 1.5466 1.2007
0.8935 0.8935 0.9496 0.7147 0.7147 0.6834 0.6834 0.5954 0.5954 0.5483
0.5483 0.4051 0.1410 0.3749 0.3419 0.3419 0.3288 0.3288 0.1632 0.1672
0.1803 0.1908 0.2039 0.3001 0.3001 0.2736 0.2328 0.2640 0.2531 0.2441
0.2441 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48551673
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404727.99614854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13451709
PAW double counting = 61901.42802050 -60279.89637236
entropy T*S EENTRO = -0.00045824
eigenvalues EBANDS = -2600.37647737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34582328 eV
energy without entropy = -417.34536504 energy(sigma->0) = -417.34567053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6640
total energy-change (2. order) :-0.1702228E-03 (-0.7767949E-06)
number of electron 674.0000010 magnetization -0.0206658
augmentation part 200.2299933 magnetization -0.0129630
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.099074 electrons x Angstroem
Tr[quadrupol] -14315.471785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction 0.237492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13061E-02 rms(broyden)= 0.13057E-02
rms(prec ) = 0.13424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
15.6876 11.9998 4.1078 1.6721 1.6721 2.3032 2.1824 1.5420 1.4615 1.4615
0.8972 0.8972 0.9580 0.7100 0.7100 0.7541 0.7541 0.6175 0.6175 0.5465
0.5465 0.4912 0.1446 0.3799 0.1626 0.1672 0.1806 0.3579 0.3439 0.3439
0.1904 0.2040 0.3275 0.3223 0.2982 0.2891 0.2274 0.2731 0.2600 0.2439
0.2439 0.2517 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88954285
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.14303562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13500473
PAW double counting = 61901.63671903 -60280.10720153
entropy T*S EENTRO = -0.00046275
eigenvalues EBANDS = -2599.63213914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34599350 eV
energy without entropy = -417.34553075 energy(sigma->0) = -417.34583925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5507
total energy-change (2. order) :-0.2137536E-03 (-0.3846139E-06)
number of electron 674.0000010 magnetization -0.0210394
augmentation part 200.2298947 magnetization -0.0134791
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.097235 electrons x Angstroem
Tr[quadrupol] -14315.705258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction 4.874918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17023E-02 rms(broyden)= 0.17020E-02
rms(prec ) = 0.21655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
16.6981 11.8978 4.1658 2.3257 2.3257 1.6595 1.6595 1.8645 1.4671 1.4671
0.9009 0.9009 0.9540 0.8852 0.7157 0.7157 0.7138 0.6236 0.6236 0.5613
0.5349 0.5349 0.1100 0.4025 0.3822 0.3441 0.3441 0.3396 0.3201 0.3201
0.1655 0.1674 0.1794 0.1907 0.2024 0.2183 0.2956 0.2837 0.2742 0.2615
0.2438 0.2438 0.2507 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.52697896
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.19567743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13501261
PAW double counting = 61901.66744412 -60280.13843517
entropy T*S EENTRO = -0.00046535
eigenvalues EBANDS = -2604.21664392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34620725 eV
energy without entropy = -417.34574190 energy(sigma->0) = -417.34605214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5018
total energy-change (2. order) :-0.2905085E-03 (-0.3101739E-06)
number of electron 674.0000010 magnetization -0.0210771
augmentation part 200.2299534 magnetization -0.0135672
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.096207 electrons x Angstroem
Tr[quadrupol] -14315.803857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction 6.832689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15000E-02 rms(broyden)= 0.14997E-02
rms(prec ) = 0.19213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
11.4256 8.6234 3.8336 2.4101 2.4101 1.8108 1.8108 1.8651 1.3469 0.9124
0.9124 0.8726 0.7328 0.7328 0.6895 0.5874 0.5874 0.6276 0.6276 0.0938
0.4685 0.4685 0.3873 0.1673 0.1657 0.1793 0.1909 0.3492 0.3381 0.3106
0.3106 0.3130 0.2233 0.2872 0.2820 0.2420 0.2420 0.2472 0.2635 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.48475574
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.18746241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13471349
PAW double counting = 61901.75822727 -60280.23015613
entropy T*S EENTRO = -0.00046711
eigenvalues EBANDS = -2606.18168753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34649776 eV
energy without entropy = -417.34603065 energy(sigma->0) = -417.34634206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4342
total energy-change (2. order) :-0.2668781E-03 (-0.1735741E-06)
number of electron 674.0000010 magnetization -0.0137698
augmentation part 200.2299179 magnetization -0.0065777
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.096011 electrons x Angstroem
Tr[quadrupol] -14315.860310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction 7.964600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10474E-02 rms(broyden)= 0.10470E-02
rms(prec ) = 0.11011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
11.3431 9.2801 3.9585 2.5572 2.5572 1.7869 1.7869 1.8188 1.8188 0.9147
0.9147 0.9136 0.7841 0.7841 0.7213 0.5611 0.5611 0.6392 0.6009 0.6009
0.0545 0.4944 0.4023 0.3533 0.3533 0.3561 0.3386 0.1658 0.1673 0.1786
0.1913 0.2023 0.3120 0.2889 0.2951 0.2416 0.2425 0.2469 0.2496 0.2674
0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.61666843
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.18456140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13449384
PAW double counting = 61901.73784400 -60280.20961414
entropy T*S EENTRO = -0.00046238
eigenvalues EBANDS = -2607.31671189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34676464 eV
energy without entropy = -417.34630226 energy(sigma->0) = -417.34661051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6576
total energy-change (2. order) :-0.2935942E-03 (-0.4705973E-06)
number of electron 674.0000010 magnetization -0.0119851
augmentation part 200.2298480 magnetization -0.0067540
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.096276 electrons x Angstroem
Tr[quadrupol] -14315.887036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction 8.561116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14118E-02 rms(broyden)= 0.14114E-02
rms(prec ) = 0.19429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
11.4047 9.9034 3.9441 2.5563 2.5563 1.7727 1.7727 1.8612 1.8612 0.9298
0.9298 0.9188 0.7869 0.7869 0.7275 0.5910 0.5910 0.0204 0.6487 0.5870
0.5870 0.5648 0.4011 0.3842 0.3842 0.3573 0.1660 0.1675 0.1785 0.1896
0.1946 0.3354 0.3131 0.3064 0.2879 0.2415 0.2425 0.2466 0.2502 0.2759
0.2676 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.21318256
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.21173608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13455154
PAW double counting = 61901.76307774 -60280.23487333
entropy T*S EENTRO = -0.00046078
eigenvalues EBANDS = -2607.88637881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34705824 eV
energy without entropy = -417.34659746 energy(sigma->0) = -417.34690464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) :-0.8552469E-04 (-0.7264843E-07)
number of electron 674.0000010 magnetization -0.0116601
augmentation part 200.2298323 magnetization -0.0070931
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.096430 electrons x Angstroem
Tr[quadrupol] -14315.841037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 7.711705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13210E-02 rms(broyden)= 0.13206E-02
rms(prec ) = 0.18434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
11.3934 9.9713 3.9236 2.5720 2.5720 1.7743 1.7743 1.9348 1.8377 0.9414
0.9414 0.9402 0.8910 0.6531 0.6531 0.7395 0.7395 0.7159 0.5977 0.5977
0.6101 0.0222 0.4297 0.4297 0.3873 0.3559 0.1658 0.1675 0.1785 0.1912
0.1912 0.3417 0.3209 0.3127 0.3014 0.2889 0.2664 0.2696 0.2381 0.2543
0.2433 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.36377018
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.21500513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13457496
PAW double counting = 61901.74828642 -60280.21989123
entropy T*S EENTRO = -0.00045867
eigenvalues EBANDS = -2607.03399922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34714376 eV
energy without entropy = -417.34668509 energy(sigma->0) = -417.34699087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2740
total energy-change (2. order) :-0.1062711E-03 (-0.1584824E-07)
number of electron 674.0000010 magnetization -0.0098863
augmentation part 200.2298356 magnetization -0.0055722
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.096384 electrons x Angstroem
Tr[quadrupol] -14315.808656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 7.132843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85121E-03 rms(broyden)= 0.85066E-03
rms(prec ) = 0.10821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
11.4959 9.8578 4.1288 2.9537 1.7784 1.7784 2.2928 2.2928 1.8089 0.9394
0.9394 1.0195 0.8381 0.8381 0.6563 0.6563 0.7866 0.7866 0.6098 0.6098
0.6096 0.0217 0.4838 0.4693 0.3918 0.1658 0.1674 0.1784 0.1822 0.1913
0.3544 0.3544 0.3431 0.3153 0.3132 0.2997 0.2879 0.2688 0.2627 0.2380
0.2551 0.2456 0.2456 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.78490896
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.19389252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13444164
PAW double counting = 61901.72859756 -60280.20008337
entropy T*S EENTRO = -0.00046192
eigenvalues EBANDS = -2606.47633929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34725003 eV
energy without entropy = -417.34678811 energy(sigma->0) = -417.34709606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3551
total energy-change (2. order) :-0.1658631E-03 (-0.5215785E-07)
number of electron 674.0000010 magnetization -0.0036761
augmentation part 200.2298320 magnetization -0.0000955
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.096298 electrons x Angstroem
Tr[quadrupol] -14315.760415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction 6.264524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53151E-03 rms(broyden)= 0.53061E-03
rms(prec ) = 0.54080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0724
11.2839 3.6525 3.0477 3.0477 2.5182 1.3301 1.3301 1.8023 1.2251 0.8753
0.8753 0.9101 0.9101 0.7980 0.7563 0.7563 0.0086 0.6069 0.6069 0.5785
0.5785 0.4891 0.4891 0.3831 0.1789 0.1659 0.1674 0.1913 0.3594 0.3311
0.2214 0.3091 0.3056 0.2805 0.2758 0.2635 0.2500 0.2476 0.2451 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.91659090
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.17077091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13427784
PAW double counting = 61901.68573702 -60280.15705949
entropy T*S EENTRO = -0.00046344
eigenvalues EBANDS = -2605.63130671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34741589 eV
energy without entropy = -417.34695245 energy(sigma->0) = -417.34726141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4292
total energy-change (2. order) :-0.1705736E-03 (-0.8098894E-07)
number of electron 674.0000010 magnetization -0.0058930
augmentation part 200.2297631 magnetization -0.0038595
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.096357 electrons x Angstroem
Tr[quadrupol] -14315.712492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 5.405890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29505E-03 rms(broyden)= 0.29347E-03
rms(prec ) = 0.30633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
11.2782 3.9203 3.0403 3.0403 2.6239 1.8277 1.3987 1.3987 1.1918 1.1918
0.9453 0.9453 0.9290 0.7908 0.7586 0.7586 0.0095 0.5906 0.5906 0.6113
0.6113 0.5539 0.5053 0.3969 0.3674 0.1763 0.1660 0.1675 0.1913 0.3484
0.3317 0.2133 0.3069 0.2993 0.2759 0.2338 0.2655 0.2586 0.2419 0.2456
0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.05795657
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.15576503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13422322
PAW double counting = 61901.69370605 -60280.16501984
entropy T*S EENTRO = -0.00046391
eigenvalues EBANDS = -2604.78780244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34758647 eV
energy without entropy = -417.34712256 energy(sigma->0) = -417.34743183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1348809E-03 (-0.3203456E-07)
number of electron 674.0000010 magnetization -0.0039971
augmentation part 200.2297874 magnetization -0.0017400
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.096379 electrons x Angstroem
Tr[quadrupol] -14315.680211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 4.831979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33438E-03 rms(broyden)= 0.33299E-03
rms(prec ) = 0.34563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
11.2831 5.2230 3.3643 3.3643 2.5251 1.9726 1.2964 1.2964 1.5381 1.1336
0.9119 0.9119 0.8867 0.7600 0.7600 0.7804 0.6262 0.6262 0.6919 0.0088
0.6086 0.5857 0.4845 0.4501 0.3851 0.3560 0.3303 0.3303 0.1763 0.1660
0.1676 0.1913 0.2062 0.3034 0.2990 0.2279 0.2741 0.2712 0.2590 0.2506
0.2421 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.48404527
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.13587561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13403526
PAW double counting = 61901.65881269 -60280.13023112
entropy T*S EENTRO = -0.00046338
eigenvalues EBANDS = -2604.23362338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34772135 eV
energy without entropy = -417.34725797 energy(sigma->0) = -417.34756689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.1158445E-03 (-0.9037699E-07)
number of electron 674.0000010 magnetization -0.0030564
augmentation part 200.2297944 magnetization -0.0015224
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.096255 electrons x Angstroem
Tr[quadrupol] -14315.647445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction 4.251378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35867E-03 rms(broyden)= 0.35737E-03
rms(prec ) = 0.47092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
11.2932 5.5282 3.5030 3.5030 2.5968 1.9683 1.2620 1.2620 1.7162 1.1048
0.9105 0.9105 0.9073 0.7591 0.7591 0.0078 0.7493 0.7493 0.7040 0.5407
0.5407 0.6154 0.5850 0.5327 0.3957 0.3665 0.1658 0.1678 0.1723 0.3524
0.1908 0.1914 0.3325 0.3220 0.3037 0.2969 0.2283 0.2718 0.2718 0.2517
0.2517 0.2423 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.90344468
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.12055645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13394706
PAW double counting = 61901.64892678 -60280.12037289
entropy T*S EENTRO = -0.00046526
eigenvalues EBANDS = -2603.66834003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34783719 eV
energy without entropy = -417.34737194 energy(sigma->0) = -417.34768211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2921
total energy-change (2. order) :-0.4325630E-04 (-0.2509209E-07)
number of electron 674.0000010 magnetization -0.0033993
augmentation part 200.2297899 magnetization -0.0022210
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.096269 electrons x Angstroem
Tr[quadrupol] -14315.631528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction 3.964768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28714E-03 rms(broyden)= 0.28553E-03
rms(prec ) = 0.38794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
11.4094 5.8986 4.2136 3.4310 2.6924 1.9862 1.7370 1.2336 1.2336 1.2482
1.1113 0.7832 0.7832 0.9433 0.8172 0.8172 0.8214 0.6410 0.6410 0.6885
0.0078 0.6089 0.5947 0.5215 0.4093 0.3877 0.3570 0.1741 0.1660 0.1678
0.1880 0.1913 0.3402 0.3305 0.3036 0.3036 0.2277 0.2803 0.2684 0.2684
0.2502 0.2502 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.61683468
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.11483515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13393817
PAW double counting = 61901.65306447 -60280.12448835
entropy T*S EENTRO = -0.00046480
eigenvalues EBANDS = -2603.38750839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34788045 eV
energy without entropy = -417.34741565 energy(sigma->0) = -417.34772552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) :-0.4658325E-04 (-0.4057942E-07)
number of electron 674.0000010 magnetization -0.0022251
augmentation part 200.2297969 magnetization -0.0011719
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.096388 electrons x Angstroem
Tr[quadrupol] -14315.571842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 2.819338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19874E-03 rms(broyden)= 0.19638E-03
rms(prec ) = 0.21025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
11.2400 6.8974 5.1763 3.1162 2.4065 2.0681 1.5840 1.3444 0.9984 0.9984
0.8004 0.8004 0.8160 0.8160 0.0014 0.7062 0.6037 0.6037 0.6218 0.6218
0.5482 0.3917 0.3776 0.3776 0.1660 0.1676 0.1741 0.1797 0.3615 0.3327
0.3206 0.2978 0.2937 0.2383 0.2419 0.2419 0.2614 0.2654 0.2690 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47140381
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.10737286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13390860
PAW double counting = 61901.65781458 -60280.12930864
entropy T*S EENTRO = -0.00046398
eigenvalues EBANDS = -2602.24948746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34792703 eV
energy without entropy = -417.34746305 energy(sigma->0) = -417.34777237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3094
total energy-change (2. order) :-0.2752579E-04 (-0.3044581E-07)
number of electron 674.0000010 magnetization -0.0021437
augmentation part 200.2297792 magnetization -0.0014804
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.096347 electrons x Angstroem
Tr[quadrupol] -14315.512442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 1.668271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12230E-03 rms(broyden)= 0.11846E-03
rms(prec ) = 0.12222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
11.2491 6.9702 5.1795 3.1162 2.4900 2.0653 1.4728 1.4728 1.0101 1.0101
0.8160 0.8160 0.8251 0.8251 0.0016 0.7032 0.6396 0.6396 0.5938 0.5938
0.5468 0.3860 0.3860 0.4050 0.3748 0.1660 0.1677 0.1755 0.1774 0.3546
0.3255 0.3210 0.2967 0.2936 0.2393 0.2456 0.2456 0.2542 0.2542 0.2645
0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32033756
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.10378844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13393248
PAW double counting = 61901.66674310 -60280.13823671
entropy T*S EENTRO = -0.00046435
eigenvalues EBANDS = -2601.10205712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34795456 eV
energy without entropy = -417.34749021 energy(sigma->0) = -417.34779977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2541
total energy-change (2. order) :-0.8208648E-05 (-0.1440910E-07)
number of electron 674.0000010 magnetization -0.0021437
augmentation part 200.2297792 magnetization -0.0014804
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.096333 electrons x Angstroem
Tr[quadrupol] -14315.497629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction 1.380617 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.03268339
Ewald energy TEWEN = 354877.92494561
-Hartree energ DENC = -404728.10201086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13392887
PAW double counting = 61901.66622152 -60280.13771058
entropy T*S EENTRO = -0.00046415
eigenvalues EBANDS = -2600.81618987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34796277 eV
energy without entropy = -417.34749861 energy(sigma->0) = -417.34780805
--------------------------------------------------------------------------------------------------------
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 -73.9553 2 -73.9451 3 -73.9522 4 -73.9606 5 -73.9510
6 -73.9479 7 -73.9496 8 -73.9456 9 -73.9682 10 -73.9459
11 -73.9572 12 -73.9434 13 -73.9603 14 -73.9628 15 -73.9593
16 -73.9500 17 -74.4743 18 -74.4824 19 -74.4598 20 -74.4667
21 -74.4703 22 -74.4712 23 -74.4599 24 -74.4805 25 -74.4649
26 -74.4671 27 -74.4749 28 -74.4712 29 -74.4815 30 -74.4818
31 -74.4796 32 -74.4703 33 -74.4784 34 -74.4655 35 -74.4911
36 -74.4742 37 -74.4722 38 -74.4615 39 -74.4684 40 -74.4773
41 -74.4602 42 -74.4596 43 -74.4672 44 -74.4563 45 -74.4537
46 -74.4700 47 -74.5131 48 -74.4620 49 -73.9407 50 -73.9568
51 -73.9916 52 -73.9730 53 -74.1280 54 -73.9168 55 -73.9616
56 -73.9685 57 -73.9704 58 -73.9487 59 -73.9651 60 -73.9447
61 -73.9669 62 -73.9844 63 -73.9278 64 -73.9662 65 -40.5125
66 -39.9873 67 -39.4832 68 -40.1495 69 -77.0742 70 -76.7457
71 -77.0628 72 -75.5027 73 -94.8100
E-fermi : -0.3042 XC(G=0): -5.1179 alpha+bet : -5.3818
Fermi energy: -0.3042093311
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.3297 1.00000
3 -21.0561 1.00000
4 -20.4154 1.00000
5 -12.5439 1.00000
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330 -0.2606 -0.00644
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354 0.2755 -0.00000
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385 2.4288 0.00000
386 2.4355 0.00000
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395 3.4460 0.00000
396 3.4966 0.00000
397 4.0808 0.00000
398 4.2120 0.00000
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400 4.3983 0.00000
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402 4.4503 0.00000
403 4.6233 0.00000
404 4.8695 0.00000
405 5.1637 0.00000
406 5.1909 0.00000
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408 5.2537 0.00000
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420 5.9239 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) -37.75747
E6 (eV) : -19.9678
E8 (eV) : -17.7897
% 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 390290.07148389976.18140************ -248.76393 -229.23335 -12.88860
Hartree400553.46506400258.20358************ -179.75760 -182.16536 25.28348
E(xc) -2991.63453 -2991.54248 -3009.68090 -0.25804 -0.20260 -0.15359
Local ************************809322.38410 414.52421 412.40803 -19.29935
n-local 306.51227 301.33645 241.77783 0.83319 2.40290 1.51147
augment 3337.43098 3338.96596 3449.03840 0.30872 -1.43949 -0.55143
Kinetic 9881.87964 9866.10844 10140.16129 12.80576 -0.92478 6.01371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73384 -39.66362 -26.83581 0.02265 0.01847 -0.01459
-------------------------------------------------------------------------------------
Total -66.89134 -66.31132 -1.62164 -0.28504 0.86381 -0.09889
in kB -34.65353 -34.35305 -0.84010 -0.14767 0.44751 -0.05123
external pressure = -23.28 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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0.154E+00 0.150E+01 0.287E+04 -.118E+00 -.148E+01 -.287E+04 -.327E-01 -.237E-01 -.105E+01 -.145E-03 0.541E-03 -.568E-03
0.133E+01 0.405E+00 0.288E+04 -.133E+01 -.408E+00 -.288E+04 0.274E-02 0.938E-03 -.103E+01 0.944E-04 -.215E-03 -.540E-03
-.267E+00 -.807E+00 0.287E+04 0.284E+00 0.826E+00 -.287E+04 -.176E-01 -.156E-01 -.103E+01 -.215E-03 -.691E-03 -.191E-03
-.102E+01 -.140E+01 0.288E+04 0.974E+00 0.140E+01 -.288E+04 0.467E-01 0.105E-01 -.105E+01 0.120E-03 0.431E-03 -.222E-03
-.199E+01 -.134E+00 0.287E+04 0.196E+01 0.135E+00 -.287E+04 0.271E-01 0.235E-02 -.100E+01 0.217E-03 -.553E-03 -.194E-03
0.448E+00 -.159E+01 0.288E+04 -.436E+00 0.160E+01 -.288E+04 -.119E-01 -.962E-02 -.100E+01 -.146E-03 0.176E-03 -.530E-04
-.150E+01 0.105E+01 0.287E+04 0.150E+01 -.104E+01 -.287E+04 0.160E-02 -.969E-02 -.108E+01 -.152E-03 -.360E-03 -.432E-03
-.566E+00 0.293E+00 0.287E+04 0.581E+00 -.275E+00 -.287E+04 -.116E-01 -.164E-01 -.106E+01 -.104E-03 0.517E-03 -.269E-03
-.124E+01 0.192E-01 0.287E+04 0.122E+01 -.270E-01 -.287E+04 0.262E-01 0.898E-02 -.100E+01 0.264E-03 -.170E-03 -.375E-03
-.434E-01 -.641E+00 0.288E+04 0.259E-01 0.644E+00 -.288E+04 0.182E-01 0.452E-03 -.106E+01 0.207E-03 0.756E-03 -.409E-03
-.475E-01 -.167E+01 0.107E+04 0.363E-01 0.169E+01 -.107E+04 0.136E-01 -.235E-01 -.364E+00 0.190E-03 0.346E-03 0.988E-04
-.237E+01 0.759E+00 0.107E+04 0.235E+01 -.730E+00 -.107E+04 0.324E-01 -.404E-01 -.443E+00 -.123E-03 0.894E-03 -.671E-05
-.267E+01 -.209E+01 0.107E+04 0.264E+01 0.214E+01 -.107E+04 0.256E-01 -.550E-01 -.365E+00 -.181E-03 0.192E-03 0.373E-03
0.377E+01 0.785E+00 0.108E+04 -.376E+01 -.746E+00 -.108E+04 -.169E-01 -.492E-01 -.336E+00 0.436E-03 0.883E-03 0.121E-03
-.533E+00 0.117E+01 0.106E+04 0.512E+00 -.117E+01 -.106E+04 0.244E-01 0.719E-02 -.370E+00 0.149E-03 -.509E-03 0.667E-03
0.253E+01 0.334E+01 0.107E+04 -.252E+01 -.336E+01 -.107E+04 -.192E-01 0.213E-01 -.355E+00 0.468E-03 -.960E-06 0.742E-03
0.895E+00 -.185E+01 0.107E+04 -.874E+00 0.185E+01 -.107E+04 -.193E-01 0.865E-02 -.361E+00 0.100E-03 -.882E-03 0.857E-03
0.166E+01 0.216E+01 0.107E+04 -.160E+01 -.218E+01 -.107E+04 -.620E-01 0.961E-02 -.420E+00 0.168E-03 -.229E-03 0.448E-03
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0.193E+01 0.113E+01 0.108E+04 -.191E+01 -.113E+01 -.108E+04 -.246E-01 -.137E-01 -.366E+00 0.171E-03 0.650E-03 0.469E-03
0.270E+01 -.536E+01 0.107E+04 -.268E+01 0.536E+01 -.107E+04 -.202E-01 -.112E-01 -.363E+00 0.120E-03 0.367E-04 0.296E-03
-.272E+01 0.386E+01 0.107E+04 0.274E+01 -.385E+01 -.107E+04 -.148E-01 -.166E-01 -.382E+00 -.440E-03 -.192E-03 0.308E-03
-.694E+00 0.791E+00 0.106E+04 0.681E+00 -.807E+00 -.106E+04 0.128E-01 0.696E-02 -.419E+00 -.158E-03 -.745E-03 0.440E-03
-.110E+01 0.495E+01 0.107E+04 0.104E+01 -.494E+01 -.107E+04 0.488E-01 -.859E-02 -.422E+00 -.198E-03 0.216E-04 0.626E-03
0.478E+00 -.245E+01 0.105E+04 -.455E+00 0.232E+01 -.105E+04 -.249E-01 0.129E+00 -.524E+00 -.876E-04 -.106E-02 0.584E-03
0.101E+02 0.178E+02 -.739E+03 -.100E+02 -.178E+02 0.738E+03 -.927E-01 -.302E-01 0.329E+00 0.959E-04 -.131E-04 0.146E-02
0.162E+02 -.471E+01 -.733E+03 -.162E+02 0.471E+01 0.732E+03 0.227E-02 -.476E-02 0.368E+00 0.537E-03 0.443E-03 0.104E-02
0.948E+01 0.973E+01 -.753E+03 -.956E+01 -.972E+01 0.753E+03 0.839E-01 -.173E-01 0.463E+00 0.611E-03 -.255E-03 0.167E-02
0.104E+01 -.313E+01 -.760E+03 -.108E+01 0.308E+01 0.759E+03 0.465E-01 0.419E-01 0.454E+00 0.281E-03 0.691E-03 0.103E-02
0.328E+01 0.142E+02 -.771E+03 -.324E+01 -.142E+02 0.770E+03 -.364E-01 -.236E-01 0.421E+00 -.271E-03 -.257E-03 0.143E-02
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0.262E+01 0.492E+01 -.774E+03 -.262E+01 -.493E+01 0.773E+03 0.172E-02 0.139E-01 0.438E+00 0.983E-04 -.407E-03 0.171E-02
0.667E+01 -.568E+01 -.768E+03 -.664E+01 0.575E+01 0.768E+03 -.232E-01 -.784E-01 0.407E+00 0.193E-03 0.147E-03 0.990E-03
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-.799E+01 0.151E+02 -.745E+03 0.811E+01 -.151E+02 0.744E+03 -.118E+00 -.257E-01 0.493E+00 -.693E-03 0.126E-04 0.135E-02
-.126E+01 -.716E+01 -.729E+03 0.120E+01 0.716E+01 0.729E+03 0.441E-01 -.244E-02 0.224E+00 -.287E-03 0.477E-03 0.996E-03
-.114E+02 0.663E+01 -.771E+03 0.114E+02 -.664E+01 0.771E+03 0.711E-01 -.897E-03 0.384E+00 -.162E-04 -.207E-03 0.152E-02
-.643E+01 -.179E+02 -.758E+03 0.644E+01 0.179E+02 0.758E+03 -.118E-01 -.187E-01 0.404E+00 -.224E-03 0.119E-03 0.121E-02
-.186E+01 -.239E+01 -.777E+03 0.182E+01 0.240E+01 0.777E+03 0.293E-01 -.765E-02 0.454E+00 0.326E-03 -.926E-03 0.172E-02
0.528E+01 -.214E+02 -.781E+03 -.527E+01 0.212E+02 0.782E+03 -.124E-01 0.240E+00 0.122E-01 0.200E-03 -.204E-03 0.115E-02
-.377E+01 0.713E+01 -.774E+03 0.380E+01 -.709E+01 0.774E+03 -.303E-01 -.509E-01 0.448E+00 -.154E-03 -.812E-03 0.148E-02
0.153E+02 0.595E+02 -.244E+04 -.149E+02 -.600E+02 0.244E+04 -.397E+00 0.462E+00 0.715E+00 -.382E-03 -.114E-03 0.725E-03
0.298E+02 0.583E+02 -.260E+04 -.297E+02 -.584E+02 0.260E+04 -.681E-01 0.116E+00 0.993E+00 -.174E-03 -.175E-03 0.734E-03
0.708E+02 0.541E+02 -.250E+04 -.713E+02 -.552E+02 0.249E+04 0.542E+00 0.104E+01 0.204E+01 0.334E-03 -.292E-03 0.851E-03
-.886E+01 0.716E+02 -.258E+04 0.889E+01 -.716E+02 0.258E+04 -.381E-01 -.437E-01 0.732E+00 -.343E-03 -.341E-03 0.913E-03
0.268E+02 -.855E+02 -.244E+04 -.262E+02 0.865E+02 0.243E+04 -.594E+00 -.955E+00 0.264E+01 0.131E-03 0.262E-03 0.515E-03
0.144E+02 -.236E+02 -.262E+04 -.145E+02 0.238E+02 0.262E+04 0.104E+00 -.202E+00 0.922E+00 0.152E-03 -.703E-04 0.632E-03
0.519E+02 -.229E+02 -.256E+04 -.524E+02 0.231E+02 0.256E+04 0.532E+00 -.253E+00 0.132E+01 0.344E-03 0.368E-03 0.741E-03
0.728E+01 0.825E+01 -.263E+04 -.732E+01 -.818E+01 0.263E+04 0.435E-01 -.888E-01 0.990E+00 -.855E-04 0.342E-03 0.633E-03
0.101E+02 0.120E+02 -.263E+04 -.102E+02 -.121E+02 0.263E+04 0.423E-01 0.136E+00 0.980E+00 0.293E-03 -.508E-03 0.906E-03
-.101E+02 0.128E+02 -.262E+04 0.989E+01 -.128E+02 0.261E+04 0.168E+00 -.919E-02 0.966E+00 0.325E-03 -.290E-03 0.117E-02
-.314E+02 0.196E+02 -.262E+04 0.314E+02 -.196E+02 0.262E+04 0.274E-01 -.112E-01 0.935E+00 0.224E-03 -.600E-03 0.103E-02
-.815E+02 0.246E+02 -.253E+04 0.815E+02 -.247E+02 0.253E+04 -.703E-02 0.108E+00 0.316E+00 -.264E-03 -.930E-04 0.105E-02
-.176E+02 -.319E+02 -.262E+04 0.177E+02 0.319E+02 0.262E+04 -.169E-01 0.240E-01 0.103E+01 -.228E-03 0.387E-03 0.599E-03
-.436E+02 -.779E+02 -.247E+04 0.439E+02 0.777E+02 0.247E+04 -.293E+00 0.918E-01 0.469E+00 -.346E-03 0.557E-03 0.593E-03
-.364E+01 -.590E+02 -.261E+04 0.379E+01 0.593E+02 0.261E+04 -.160E+00 -.251E+00 0.103E+01 0.159E-03 0.871E-05 0.544E-03
-.463E+02 -.299E+02 -.260E+04 0.463E+02 0.299E+02 0.260E+04 0.464E-01 0.293E-02 0.993E+00 -.128E-03 0.564E-03 0.888E-03
-.167E+02 0.305E+02 -.216E+03 0.167E+02 -.312E+02 0.208E+03 0.114E+00 0.115E+00 0.758E+01 -.191E-04 -.511E-05 0.289E-04
-.212E+02 0.327E+01 -.231E+03 0.217E+02 -.470E+01 0.226E+03 -.685E+00 0.163E+01 0.601E+01 -.159E-04 0.536E-05 0.365E-04
-.115E+02 0.439E+02 -.320E+03 0.159E+02 -.482E+02 0.324E+03 -.444E+01 0.455E+01 -.372E+01 0.176E-04 -.197E-04 0.175E-04
0.205E+02 -.853E+02 -.344E+03 -.207E+02 0.912E+02 0.348E+03 0.652E-01 -.667E+01 -.385E+01 0.172E-04 0.123E-06 -.112E-05
-.112E+03 -.262E+03 -.169E+04 0.116E+03 0.302E+03 0.169E+04 -.345E+01 -.391E+02 -.533E+01 -.632E-04 -.203E-04 0.694E-05
0.159E+03 -.224E+02 -.182E+04 -.183E+03 0.933E+01 0.179E+04 0.245E+02 0.141E+02 0.290E+02 0.789E-04 -.802E-04 0.131E-03
-.183E+03 0.258E+03 -.170E+04 0.203E+03 -.289E+03 0.173E+04 -.197E+02 0.307E+02 -.257E+02 -.108E-03 -.565E-05 -.590E-04
0.270E+03 0.841E+02 -.171E+04 -.315E+03 -.931E+02 0.172E+04 0.449E+02 0.878E+01 -.793E+01 0.317E-04 -.728E-04 -.545E-04
-.128E+03 -.503E+02 -.182E+04 0.129E+03 0.558E+02 0.184E+04 -.252E+01 -.537E+01 -.176E+02 -.821E-04 -.696E-04 -.498E-04
-----------------------------------------------------------------------------------------------
-.386E+02 -.873E+01 0.212E+02 0.256E-12 0.199E-12 0.455E-11 0.386E+02 0.873E+01 -.212E+02 -.144E-03 -.268E-03 0.350E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99366 6.36257 0.03007 0.002155 0.003018 -0.010084
9.61021 8.76431 0.02471 0.003101 0.001538 -0.003473
8.22502 6.36386 0.03534 0.001917 0.002952 -0.006349
6.83736 8.76325 0.03865 0.004811 0.002192 0.004250
12.37885 3.96158 0.03176 -0.001437 0.002985 -0.013042
10.99664 1.56001 0.03544 -0.003221 0.001030 -0.005812
9.61020 3.96296 0.03325 0.002800 -0.000139 -0.002559
2.67952 1.56130 0.02352 0.001458 -0.002321 -0.008167
15.15396 8.76361 0.04306 -0.000949 0.001875 0.000979
13.76504 6.36448 0.02998 0.002139 0.004190 -0.011764
12.37954 8.76382 0.03174 0.000594 0.002086 -0.005493
5.45311 6.36304 0.03404 0.000152 0.004449 -0.010995
8.22352 1.56133 0.03327 0.004131 0.000305 -0.004110
6.83992 3.96170 0.03729 0.002534 0.001709 -0.014165
5.45180 1.56031 0.03215 0.004545 0.001058 -0.010763
4.06607 3.96111 0.02963 0.000876 0.004091 -0.023871
12.37932 7.15960 2.32422 0.002379 -0.002296 -0.006197
10.99110 4.75729 2.33020 0.014712 -0.009541 -0.011703
9.60844 7.16199 2.32652 0.004253 -0.001107 -0.012133
13.76508 4.75900 2.31613 -0.005501 -0.009351 -0.024159
10.99428 9.55841 2.32844 0.003288 0.002701 -0.003488
4.06576 2.35598 2.32054 -0.007503 -0.002221 -0.025371
8.22579 9.55852 2.32364 0.002011 0.008219 -0.011159
12.37991 2.35259 2.32544 0.001510 -0.005502 -0.006263
8.22328 4.76002 2.33250 -0.002861 -0.003267 -0.016160
6.83546 7.15702 2.33615 -0.005181 -0.004035 -0.013331
5.45221 4.75784 2.32455 -0.008567 -0.011392 -0.025814
15.15498 7.15681 2.33263 -0.002000 -0.004345 -0.005845
9.61121 2.35463 2.32849 0.001592 -0.010209 0.000286
13.76563 9.55890 2.33141 0.000015 -0.010040 0.001992
6.83868 2.35700 2.32968 -0.006582 -0.003737 -0.010276
16.53956 9.54750 2.34515 -0.002317 -0.007289 0.005588
5.45620 3.14621 4.57608 -0.012010 -0.015092 -0.001773
4.05856 5.54675 4.56430 -0.001218 -0.007443 0.011252
2.66474 3.14500 4.56640 -0.002550 -0.005751 -0.002817
12.37161 5.54722 4.57403 0.008460 -0.007097 0.004620
6.84132 0.75436 4.58789 0.000637 -0.007214 0.013793
10.99403 7.95160 4.58442 -0.004937 -0.006144 0.014354
4.06358 0.75207 4.58299 -0.000958 -0.001002 0.006458
13.76539 7.95957 4.58251 0.000045 -0.012041 0.016137
9.60853 5.54743 4.58890 0.000829 -0.005681 -0.011347
8.23502 3.14868 4.58810 -0.007733 -0.007024 -0.001922
6.83611 5.54651 4.58409 -0.016426 0.001181 0.008085
10.98808 3.14765 4.59227 0.004392 -0.017289 0.015755
8.22302 7.95701 4.58288 -0.001482 -0.004568 0.008351
1.28853 0.74609 4.58718 -0.011101 0.000041 0.014574
5.45151 7.93537 4.61957 -0.001354 -0.032641 0.040650
9.61115 0.74923 4.59247 -0.003283 -0.016983 0.022511
6.84895 3.91617 6.87198 0.008505 0.003807 0.018233
5.44993 1.53269 6.88696 -0.006320 0.000909 -0.027699
4.03463 3.90555 6.81997 0.006011 -0.010989 -0.016075
8.22428 1.54003 6.90203 -0.011801 -0.010610 -0.012476
5.44632 6.32193 6.88107 -0.031716 -0.034362 0.091585
15.14169 8.75099 6.89817 -0.000395 -0.020993 -0.010033
13.73670 6.35074 6.84303 0.004549 -0.021289 -0.012725
12.37333 8.74991 6.88721 0.001920 -0.015186 -0.006458
2.66858 1.53085 6.88370 -0.003384 0.006241 -0.017937
12.36445 3.94132 6.88575 -0.000519 -0.011409 -0.032236
10.98920 1.54253 6.89396 -0.006447 -0.009082 0.002556
9.60836 3.93871 6.91967 -0.028533 0.004524 0.010362
9.60720 8.74294 6.88608 -0.009348 -0.004335 -0.012330
8.23211 6.34893 6.86435 -0.021970 -0.067292 0.055181
6.84076 8.75023 6.89606 -0.011036 -0.020778 -0.007316
10.98650 6.34397 6.88899 0.007479 -0.002974 -0.021759
8.49846 3.31786 9.50301 0.117524 -0.546409 -0.134949
8.11759 5.36354 8.94321 -0.165522 0.197306 0.421484
5.49298 4.85322 9.57580 -0.098421 0.172330 0.184774
4.87754 6.30562 9.57416 -0.101417 -0.756144 -0.279230
8.01841 5.66663 9.92294 0.565514 0.636876 -1.424931
4.86965 5.45059 9.06345 0.167961 1.004630 0.578844
8.53574 3.30219 10.49651 0.245688 -0.293577 -0.968616
6.31194 4.33352 11.08581 0.265715 -0.170649 -0.647518
7.77119 4.59459 11.04021 -0.860201 0.156596 2.400041
-----------------------------------------------------------------------------------
total drift: -0.000412 -0.000011 0.001861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1054291627 eV
energy without entropy= -455.1049650083 energy(sigma->0) = -455.10527444
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.199 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.199 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.198 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.200 7.841
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.366 0.273 7.197 7.836
41 0.365 0.273 7.199 7.837
42 0.366 0.273 7.199 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.199 7.838
45 0.365 0.272 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.366 0.275 7.189 7.829
48 0.365 0.273 7.198 7.837
49 0.375 0.216 7.217 7.809
50 0.375 0.215 7.203 7.793
51 0.371 0.213 7.215 7.799
52 0.377 0.217 7.201 7.794
53 0.356 0.223 7.191 7.770
54 0.374 0.212 7.208 7.794
55 0.375 0.213 7.211 7.799
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.204 7.793
59 0.376 0.215 7.201 7.792
60 0.376 0.218 7.206 7.800
61 0.376 0.215 7.201 7.793
62 0.380 0.223 7.213 7.815
63 0.374 0.212 7.207 7.792
64 0.375 0.215 7.202 7.792
65 1.140 0.622 0.341 2.103
66 1.092 0.615 0.307 2.014
67 1.123 0.658 0.332 2.114
68 1.146 0.590 0.332 2.069
69 0.150 0.638 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.151 0.634 0.000 0.785
72 0.153 0.627 0.000 0.780
73 0.513 0.680 0.109 1.303
--------------------------------------------------
tot 29.30 21.32 462.26 512.88
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): 6067.926
User time (sec): 4781.921
System time (sec): 1286.005
Elapsed time (sec): 6081.163
Maximum memory used (kb): 220996.
Average memory used (kb): N/A
Minor page faults: 512272
Major page faults: 7
Voluntary context switches: 3860