iterations/neb0_image02_iter60_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 2024.09.23 10:25:28
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 14 2.78 12 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 2 2.77 8 2.77 3 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 10 2.77 16 2.77 6 2.77 8 2.77 1 2.77 18 2.79 20 2.79
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 7 2.77 8 2.77 13 2.77 29 2.79 32 2.79
24 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.82
9 0.911 0.913 0.001- 13 2.77 11 2.77 12 2.77 6 2.77 10 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 10 2.77 4 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 14 2.77 13 2.77 11 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 28 2.77 36 2.77 18 2.77 30 2.77 38 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.77 20 2.77 17 2.77 24 2.77 25 2.77 44 2.77 29 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.78 38 2.78 18 2.78 26 2.78
25 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.76 18 2.77 36 2.77 28 2.77 22 2.77 17 2.77 27 2.77
35 2.79 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 19 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77
39 2.78 15 2.80 11 2.80 2 2.81
22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 35 2.76 33 2.77 24 2.77 20 2.77 21 2.77
23 2.77 15 2.80 16 2.81 8 2.82
23 0.245 0.997 0.079- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.78 32 2.78 26 2.78 39 2.78
46 2.78 8 2.79 2 2.80 4 2.80
24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.76 46 2.77 22 2.77 18 2.77 35 2.77 32 2.78
29 2.78 8 2.80 5 2.80 6 2.80
25 0.495 0.496 0.079- 43 2.74 42 2.77 41 2.77 31 2.77 29 2.77 27 2.77 18 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.77 47 2.77 32 2.77 28 2.77 27 2.77 19 2.78 25 2.78
23 2.78 3 2.79 4 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 25 2.77 20 2.77 26 2.77 28 2.78
16 2.79 14 2.79 33 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 20 2.77 17 2.77 30 2.77 26 2.77 40 2.77 27 2.78
32 2.78 9 2.79 10 2.79 12 2.80
29 0.745 0.246 0.080- 42 2.75 32 2.77 44 2.77 25 2.77 30 2.77 31 2.77 18 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 17 2.77 29 2.77 28 2.77 37 2.77 48 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 37 2.78
33 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 30 2.78 24 2.78 23 2.78 28 2.78
46 2.78 6 2.79 4 2.80 9 2.80
33 0.329 0.330 0.158- 49 2.72 22 2.77 37 2.77 35 2.77 34 2.77 42 2.77 43 2.78 39 2.78
31 2.78 27 2.79 51 2.81 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.76 53 2.77 36 2.77 33 2.77 40 2.78
43 2.79 47 2.79 55 2.81 51 2.82
35 0.079 0.329 0.158- 39 2.76 44 2.76 34 2.76 22 2.76 46 2.77 36 2.77 33 2.77 24 2.77
51 2.78 20 2.79 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.77 20 2.77 34 2.77 17 2.77 44 2.77 35 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 39 2.77 40 2.77 38 2.77 33 2.77 21 2.77 30 2.77 42 2.77 31 2.78
48 2.78 52 2.79 56 2.80 50 2.81
38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.78
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 22 2.76 35 2.76 37 2.77 46 2.77 38 2.77 21 2.78 33 2.78
23 2.78 61 2.79 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 17 2.77 47 2.77 38 2.77 28 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 38 2.77 25 2.77 43 2.77 60 2.77
42 2.78 44 2.79 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 37 2.77 33 2.77 44 2.78 41 2.78
49 2.78 60 2.79 43 2.79 52 2.82
43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.78 53 2.78 45 2.78 47 2.78
34 2.79 42 2.79 49 2.79 62 2.80
44 0.831 0.328 0.157- 46 2.75 24 2.75 60 2.76 48 2.76 35 2.76 29 2.77 36 2.77 18 2.77
42 2.78 41 2.79 58 2.81 59 2.82
45 0.327 0.832 0.156- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.078 0.080 0.158- 44 2.75 45 2.75 47 2.77 35 2.77 24 2.77 39 2.77 48 2.77 32 2.78
23 2.78 63 2.79 57 2.80 59 2.80
47 0.077 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.77 28 2.77 45 2.77 26 2.77 40 2.77
43 2.78 34 2.79 63 2.82 54 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 30 2.77 46 2.77 29 2.78
37 2.78 52 2.79 54 2.80 59 2.81
49 0.411 0.412 0.235- 66 2.72 33 2.72 42 2.78 50 2.78 52 2.78 51 2.79 43 2.79 53 2.80
60 2.82 62 2.84
50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.78 39 2.80 51 2.81 37 2.81
33 2.81
51 0.158 0.414 0.237- 58 2.75 55 2.76 57 2.77 35 2.78 49 2.79 53 2.80 50 2.81 33 2.81
34 2.82
52 0.662 0.162 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.78 48 2.79 37 2.79 60 2.80
42 2.82
53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.76 34 2.77 43 2.78 55 2.79 49 2.80
62 2.80 51 2.80
54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.664 0.236- 64 2.75 56 2.75 51 2.76 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79
34 2.81
56 0.662 0.913 0.237- 55 2.75 50 2.76 64 2.76 52 2.76 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 50 2.77 59 2.77 58 2.77 51 2.77 46 2.80 35 2.81
39 2.81
58 0.912 0.413 0.237- 60 2.73 51 2.75 57 2.77 64 2.77 59 2.77 55 2.78 35 2.80 36 2.81
44 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 52 2.77 58 2.77 46 2.80 48 2.81
44 2.82
60 0.665 0.412 0.235- 58 2.73 44 2.76 59 2.76 64 2.76 41 2.77 42 2.79 52 2.80 49 2.82
62 2.82
61 0.411 0.914 0.237- 62 2.73 50 2.74 57 2.76 56 2.77 63 2.77 64 2.78 39 2.79 38 2.80
45 2.83
62 0.412 0.668 0.234- 66 2.34 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80
60 2.82 49 2.84
63 0.161 0.914 0.237- 53 2.76 57 2.76 62 2.76 59 2.76 61 2.77 54 2.78 46 2.79 45 2.82
47 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.76 56 2.76 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.542 0.401 0.319- 69 0.98 66 1.55
66 0.446 0.555 0.305- 69 1.00 65 1.55 62 2.34 49 2.72
67 0.253 0.497 0.324- 70 0.98 68 1.54
68 0.105 0.625 0.322- 70 0.98 67 1.54 53 2.73
69 0.444 0.467 0.311- 65 0.98 66 1.00
70 0.154 0.523 0.324- 68 0.98 67 0.98
71 0.589 0.402 0.387-
72 0.335 0.530 0.405-
73 0.468 0.402 0.407-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661068900 0.663231420 0.000614240
0.411261410 0.913122610 0.000392200
0.411291150 0.663240140 0.000518180
0.160987380 0.913321470 0.000559270
0.911194590 0.413033100 0.000712620
0.911515480 0.162879220 0.000939570
0.661399930 0.412984390 0.000636800
0.161435340 0.163277380 0.000875940
0.910987030 0.913131200 0.000660680
0.910812380 0.663184930 0.000463250
0.661156270 0.912949090 0.000601670
0.160927890 0.663218710 0.000302600
0.661375570 0.162611350 0.000795770
0.411417420 0.412803250 0.000473240
0.411236900 0.162962840 0.000996290
0.161271420 0.412819690 0.000777080
0.744723020 0.746096760 0.079728840
0.745269890 0.495925310 0.079581910
0.494942850 0.746397080 0.079514040
0.994861150 0.496084770 0.079572110
0.495040880 0.995966770 0.079844470
0.245593010 0.246703180 0.080446270
0.244883310 0.996964230 0.079461220
0.995786220 0.246326120 0.079992550
0.495234930 0.495780100 0.079223820
0.244567760 0.746341980 0.079037110
0.245097070 0.495861860 0.079275220
0.994551460 0.746028500 0.079314070
0.745129320 0.245801280 0.079658320
0.744530340 0.996125420 0.079910730
0.494757790 0.246201680 0.079928240
0.994725420 0.996443180 0.079842880
0.328812550 0.329931250 0.158224530
0.077895430 0.579265730 0.156674310
0.079056960 0.329344410 0.158085580
0.828436870 0.578698030 0.157387960
0.578007680 0.079156530 0.157896260
0.578212830 0.829373710 0.157673690
0.328241210 0.079840330 0.157879080
0.827980240 0.830051260 0.157337220
0.579336790 0.579203610 0.156792310
0.579720060 0.328461010 0.156821050
0.328651110 0.580278020 0.155985410
0.830543240 0.327675920 0.157165740
0.326792000 0.832077130 0.156497470
0.078419240 0.080090990 0.157846620
0.077475060 0.831033640 0.156779860
0.828532790 0.079395010 0.157771950
0.411077170 0.412455940 0.234539480
0.411612680 0.161302080 0.237306410
0.158382070 0.414268800 0.236825950
0.662284610 0.161673900 0.236577180
0.160303840 0.666047520 0.233797890
0.911150790 0.913111490 0.236967720
0.909781010 0.664061060 0.235658990
0.661536480 0.912719290 0.237081240
0.161498390 0.162445660 0.237378250
0.911561810 0.412518130 0.236950400
0.912111770 0.162126460 0.237187760
0.665353550 0.412313140 0.234726160
0.411489940 0.913909680 0.236920300
0.412196300 0.667679700 0.233885310
0.161397920 0.913936740 0.236727150
0.662024100 0.663144560 0.236877190
0.542327750 0.400680590 0.318594940
0.446209010 0.554694210 0.304784230
0.253262510 0.496562020 0.324253790
0.105349210 0.624817210 0.322205380
0.444297270 0.467071440 0.311285750
0.154311210 0.523045610 0.324281980
0.588581840 0.401961510 0.387374670
0.335269410 0.530211690 0.404706120
0.467645970 0.401865400 0.407416900
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66106890 0.66323142 0.00061424
0.41126141 0.91312261 0.00039220
0.41129115 0.66324014 0.00051818
0.16098738 0.91332147 0.00055927
0.91119459 0.41303310 0.00071262
0.91151548 0.16287922 0.00093957
0.66139993 0.41298439 0.00063680
0.16143534 0.16327738 0.00087594
0.91098703 0.91313120 0.00066068
0.91081238 0.66318493 0.00046325
0.66115627 0.91294909 0.00060167
0.16092789 0.66321871 0.00030260
0.66137557 0.16261135 0.00079577
0.41141742 0.41280325 0.00047324
0.41123690 0.16296284 0.00099629
0.16127142 0.41281969 0.00077708
0.74472302 0.74609676 0.07972884
0.74526989 0.49592531 0.07958191
0.49494285 0.74639708 0.07951404
0.99486115 0.49608477 0.07957211
0.49504088 0.99596677 0.07984447
0.24559301 0.24670318 0.08044627
0.24488331 0.99696423 0.07946122
0.99578622 0.24632612 0.07999255
0.49523493 0.49578010 0.07922382
0.24456776 0.74634198 0.07903711
0.24509707 0.49586186 0.07927522
0.99455146 0.74602850 0.07931407
0.74512932 0.24580128 0.07965832
0.74453034 0.99612542 0.07991073
0.49475779 0.24620168 0.07992824
0.99472542 0.99644318 0.07984288
0.32881255 0.32993125 0.15822453
0.07789543 0.57926573 0.15667431
0.07905696 0.32934441 0.15808558
0.82843687 0.57869803 0.15738796
0.57800768 0.07915653 0.15789626
0.57821283 0.82937371 0.15767369
0.32824121 0.07984033 0.15787908
0.82798024 0.83005126 0.15733722
0.57933679 0.57920361 0.15679231
0.57972006 0.32846101 0.15682105
0.32865111 0.58027802 0.15598541
0.83054324 0.32767592 0.15716574
0.32679200 0.83207713 0.15649747
0.07841924 0.08009099 0.15784662
0.07747506 0.83103364 0.15677986
0.82853279 0.07939501 0.15777195
0.41107717 0.41245594 0.23453948
0.41161268 0.16130208 0.23730641
0.15838207 0.41426880 0.23682595
0.66228461 0.16167390 0.23657718
0.16030384 0.66604752 0.23379789
0.91115079 0.91311149 0.23696772
0.90978101 0.66406106 0.23565899
0.66153648 0.91271929 0.23708124
0.16149839 0.16244566 0.23737825
0.91156181 0.41251813 0.23695040
0.91211177 0.16212646 0.23718776
0.66535355 0.41231314 0.23472616
0.41148994 0.91390968 0.23692030
0.41219630 0.66767970 0.23388531
0.16139792 0.91393674 0.23672715
0.66202410 0.66314456 0.23687719
0.54232775 0.40068059 0.31859494
0.44620901 0.55469421 0.30478423
0.25326251 0.49656202 0.32425379
0.10534921 0.62481721 0.32220538
0.44429727 0.46707144 0.31128575
0.15431121 0.52304561 0.32428198
0.58858184 0.40196151 0.38737467
0.33526941 0.53021169 0.40470612
0.46764597 0.40186540 0.40741690
position of ions in cartesian coordinates (Angst):
11.00579412 6.36804073 0.01784515
9.62146280 8.76738012 0.01139436
8.23658170 6.36812445 0.01505438
6.84780221 8.76928949 0.01624814
12.39195072 3.96575241 0.02070333
11.00879302 1.56389079 0.02729677
9.62223247 3.96528472 0.01850058
2.69493725 1.56771373 0.02544817
15.16191803 8.76746260 0.01919435
13.77441721 6.36759435 0.01345853
12.39106004 8.76571407 0.01747996
5.46071066 6.36791869 0.00879126
8.23403211 1.56131882 0.02311904
6.84969742 3.96354550 0.01374876
5.46271834 1.56469367 0.02894463
4.07644505 3.96370335 0.02257605
12.39261874 7.16367532 2.31631506
11.01186906 4.76164499 2.31204639
9.62499596 7.16655885 2.31007461
13.77994617 4.76317606 2.31176168
11.00955975 9.56281135 2.31967439
4.09045156 2.36872960 2.33715814
8.24161734 9.57238850 2.30854006
12.40567790 2.36510925 2.32397648
8.23895168 4.76025076 2.30164302
6.84880711 7.16602981 2.29621864
5.46615165 4.76103578 2.30313631
15.16206309 7.16301992 2.30426500
9.62376067 2.36006998 2.31426629
13.77650373 9.56433464 2.32159941
6.85013633 2.36391443 2.32210811
16.55215287 9.56738562 2.31962820
5.47446881 3.16784696 4.59680415
4.07474904 5.56184108 4.55176652
2.70220062 3.16221239 4.59276731
12.39277937 5.55639029 4.57249977
6.84711314 0.76002432 4.58726711
11.00817859 7.96326200 4.58080092
4.08176806 0.76658985 4.58676799
13.78108067 7.96976752 4.57102565
9.63383453 5.56124464 4.55519470
8.24810490 3.15373040 4.55602967
6.86046359 5.57156062 4.53175231
11.02460412 3.14619233 4.56604374
8.23568744 7.98921898 4.54662889
1.31340656 0.76899657 4.58582495
5.46575111 7.97919988 4.55483300
9.62598180 0.76231409 4.58365561
6.84399980 3.96021079 6.81393747
5.45767824 1.54874782 6.89432346
4.05244418 3.97761703 6.88036494
8.23891384 1.55231786 6.87313757
5.46947325 6.39507961 6.79239250
15.16362436 8.76727335 6.88448370
13.76783929 6.37600655 6.84646194
12.39400151 8.76350763 6.88778173
2.69102568 1.55972794 6.89641059
12.39316734 3.96080791 6.88398051
11.01123114 1.55666313 6.89087639
9.66234481 3.95883969 6.81936098
9.62835957 8.77493721 6.88310604
8.27122748 6.41075105 6.79493226
6.85576455 8.77519702 6.87749456
11.01590282 6.36720674 6.88185359
8.23388571 3.84714933 9.25595128
8.02199363 5.32591674 8.85471685
5.56056236 4.76775839 9.42035452
4.63163866 5.99920529 9.36084327
7.51506597 4.48460351 9.04360169
4.61030971 5.02204155 9.42117351
8.75380086 3.85944813 11.25416830
6.65629985 5.09084693 11.75768871
7.41246427 3.85852533 11.83644341
--------------------------------------------------------------------------------------------------------
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 4634 (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 : 8984
total energy-change (2. order) : 0.4223307E+04 (-0.2538326E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.900551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742188
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402989.88178910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60364033
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00365574
eigenvalues EBANDS = 2467.20385863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.30695882 eV
energy without entropy = 4223.31061455 energy(sigma->0) = 4223.30817740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4327683E+04 (-0.3922915E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.900551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742188
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402989.88178910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60364033
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00033495
eigenvalues EBANDS = -1860.48323886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.37614800 eV
energy without entropy = -104.37648295 energy(sigma->0) = -104.37625965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3228955E+03 (-0.3015159E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.900551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742188
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402989.88178910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60364033
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01231457
eigenvalues EBANDS = -2183.39070985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.27163936 eV
energy without entropy = -427.28395393 energy(sigma->0) = -427.27574422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8519947E+01 (-0.8423196E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.900551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742188
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402989.88178910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60364033
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01354327
eigenvalues EBANDS = -2191.91188585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.79158666 eV
energy without entropy = -435.80512993 energy(sigma->0) = -435.79610108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2887535E+00 (-0.2879795E+00)
number of electron 674.0000010 magnetization 69.8750585
augmentation part 188.3448640 magnetization 53.5983135
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.900551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99431E+01 rms(broyden)= 0.99427E+01
rms(prec ) = 0.10019E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742188
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402989.88178910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60364033
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01362003
eigenvalues EBANDS = -2192.20071609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.08034014 eV
energy without entropy = -436.09396017 energy(sigma->0) = -436.08488015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4754337E+02 (-0.1114619E+02)
number of electron 674.0000010 magnetization 67.1407875
augmentation part 199.2898900 magnetization 50.2981340
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.807621 electrons x Angstroem
Tr[quadrupol] -14383.438720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019082 eV
added-field ion interaction 9.187408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72681E+01 rms(broyden)= 0.72675E+01
rms(prec ) = 0.77786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9052
0.9052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.82059703
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402147.26316227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01318717
PAW double counting = 52068.05677259 -50360.04275855
entropy T*S EENTRO = 0.01451688
eigenvalues EBANDS = -2911.01168336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.53697141 eV
energy without entropy = -388.55148829 energy(sigma->0) = -388.54181037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.4016889E+03 (-0.4283682E+02)
number of electron 674.0000009 magnetization 65.6154263
augmentation part 181.8498750 magnetization 46.1245959
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.288633 electrons x Angstroem
Tr[quadrupol] -14390.928545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.156939 eV
added-field ion interaction -315.455703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14752E+02 rms(broyden)= 0.14751E+02
rms(prec ) = 0.19847E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6088
1.0660 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1037.03962856
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402947.60166300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.78907354
PAW double counting = 56005.06117673 -54330.22847921
entropy T*S EENTRO = -0.01312306
eigenvalues EBANDS = -2145.14808968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -790.22591701 eV
energy without entropy = -790.21279395 energy(sigma->0) = -790.22154266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10041
total energy-change (2. order) : 0.2914867E+03 (-0.1150366E+02)
number of electron 674.0000010 magnetization 62.8105013
augmentation part 195.9639468 magnetization 50.6515970
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.474243 electrons x Angstroem
Tr[quadrupol] -14399.261492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.179095 eV
added-field ion interaction 109.350695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91317E+01 rms(broyden)= 0.91314E+01
rms(prec ) = 0.10294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6287
1.3991 0.3261 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1462.82387155
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402682.94969108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.76142531
PAW double counting = 57963.97390029 -56313.73341879
entropy T*S EENTRO = -0.01760556
eigenvalues EBANDS = -2519.47323771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.73919691 eV
energy without entropy = -498.72159134 energy(sigma->0) = -498.73332838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.8074406E+02 (-0.6593887E+01)
number of electron 674.0000010 magnetization 60.3640193
augmentation part 200.6830560 magnetization 48.8992149
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.215254 electrons x Angstroem
Tr[quadrupol] -14376.264064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001356 eV
added-field ion interaction -7.586586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56849E+01 rms(broyden)= 0.56848E+01
rms(prec ) = 0.75094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
1.6814 0.6462 0.3817 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.06432910
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402056.20921495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.49211536
PAW double counting = 60711.11770409 -59090.54291352
entropy T*S EENTRO = -0.01595972
eigenvalues EBANDS = -2923.77675888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.99513942 eV
energy without entropy = -417.97917970 energy(sigma->0) = -417.98981951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) : 0.2015943E+02 (-0.4161173E+01)
number of electron 674.0000010 magnetization 58.5913689
augmentation part 199.7840636 magnetization 44.1139225
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.483159 electrons x Angstroem
Tr[quadrupol] -14403.739826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.180388 eV
added-field ion interaction -87.518402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43977E+01 rms(broyden)= 0.43972E+01
rms(prec ) = 0.64102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6950
1.8118 0.5926 0.5926 0.3523 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1265.95348066
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402745.18187736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.88310872
PAW double counting = 61147.08413456 -59518.97232023
entropy T*S EENTRO = -0.01734576
eigenvalues EBANDS = -2143.46044507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.83570538 eV
energy without entropy = -397.81835962 energy(sigma->0) = -397.82992346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) : 0.7457918E+01 (-0.2551159E+01)
number of electron 674.0000010 magnetization 56.8558120
augmentation part 199.2755505 magnetization 40.7382511
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.821841 electrons x Angstroem
Tr[quadrupol] -14417.312010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019759 eV
added-field ion interaction -38.773834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46370E+01 rms(broyden)= 0.46368E+01
rms(prec ) = 0.58376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
2.1082 0.7153 0.4392 0.4392 0.1273 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.85867755
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402997.55175375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.19866006
PAW double counting = 61578.18792501 -59951.21806748
entropy T*S EENTRO = -0.01193467
eigenvalues EBANDS = -1934.71685314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.37778730 eV
energy without entropy = -390.36585264 energy(sigma->0) = -390.37380908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9987
total energy-change (2. order) : 0.1505780E+02 (-0.7920162E+00)
number of electron 674.0000010 magnetization 55.8522026
augmentation part 200.3485537 magnetization 39.5380917
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.123473 electrons x Angstroem
Tr[quadrupol] -14410.080065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000446 eV
added-field ion interaction -5.825359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30848E+01 rms(broyden)= 0.30841E+01
rms(prec ) = 0.39490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.0821 0.5840 0.5840 0.4097 0.4097 0.1265 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.82646538
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402811.57173003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47436413
PAW double counting = 62297.75642200 -60679.91288679
entropy T*S EENTRO = 0.00124758
eigenvalues EBANDS = -2128.76943157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.31999019 eV
energy without entropy = -375.32123777 energy(sigma->0) = -375.32040605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.5203874E+00 (-0.3552017E+00)
number of electron 674.0000010 magnetization 55.2216336
augmentation part 200.8045012 magnetization 39.5305925
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.135989 electrons x Angstroem
Tr[quadrupol] -14404.696027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000541 eV
added-field ion interaction 5.198660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24764E+01 rms(broyden)= 0.24764E+01
rms(prec ) = 0.31602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5965
2.0831 0.4781 0.4781 0.5339 0.4699 0.3814 0.1267 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.85038982
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402680.21765658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.25583193
PAW double counting = 62214.67809173 -60597.07065217
entropy T*S EENTRO = -0.00189539
eigenvalues EBANDS = -2268.16927127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.79960282 eV
energy without entropy = -374.79770744 energy(sigma->0) = -374.79897103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) : 0.1814683E+01 (-0.1336859E+00)
number of electron 674.0000010 magnetization 53.9072577
augmentation part 200.9395439 magnetization 38.0467009
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.190632 electrons x Angstroem
Tr[quadrupol] -14401.738937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001063 eV
added-field ion interaction 8.425079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16440E+01 rms(broyden)= 0.16440E+01
rms(prec ) = 0.20047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6093
2.1057 0.6741 0.6741 0.5394 0.4636 0.4636 0.1266 0.2425 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.07628672
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402616.95644631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.99064849
PAW double counting = 62196.42635018 -60578.74861689
entropy T*S EENTRO = -0.01249488
eigenvalues EBANDS = -2331.63620580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.98491938 eV
energy without entropy = -372.97242450 energy(sigma->0) = -372.98075442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.2913506E+01 (-0.1373823E+00)
number of electron 674.0000010 magnetization 52.1924945
augmentation part 201.0482088 magnetization 36.6924201
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.308020 electrons x Angstroem
Tr[quadrupol] -14396.229218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002776 eV
added-field ion interaction 9.937085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11750E+01 rms(broyden)= 0.11749E+01
rms(prec ) = 0.12170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6210
2.1018 0.8731 0.8731 0.5357 0.5357 0.1266 0.3685 0.3435 0.2492 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.58657986
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402512.27456262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.80587419
PAW double counting = 62236.95841250 -60619.63386003
entropy T*S EENTRO = -0.01032643
eigenvalues EBANDS = -2437.20610186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89842528 eV
energy without entropy = -375.88809885 energy(sigma->0) = -375.89498314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10381
total energy-change (2. order) :-0.4848600E+01 (-0.1002933E+00)
number of electron 674.0000010 magnetization 49.2304718
augmentation part 201.1019761 magnetization 33.6930159
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.447475 electrons x Angstroem
Tr[quadrupol] -14393.515422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005858 eV
added-field ion interaction 27.786963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12063E+01 rms(broyden)= 0.12063E+01
rms(prec ) = 0.14090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6517
2.0140 1.1083 1.1083 0.6318 0.6318 0.3925 0.3925 0.1266 0.3185 0.2568
0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.43337631
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402449.95706548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.66770544
PAW double counting = 62226.16054738 -60608.10680783
entropy T*S EENTRO = -0.00765111
eigenvalues EBANDS = -2519.81268887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.74702505 eV
energy without entropy = -380.73937394 energy(sigma->0) = -380.74447468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.6401748E+01 (-0.2130635E+00)
number of electron 674.0000010 magnetization 46.6309860
augmentation part 200.7488632 magnetization 32.0213255
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.598228 electrons x Angstroem
Tr[quadrupol] -14393.161242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010470 eV
added-field ion interaction 42.502952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10782E+01 rms(broyden)= 0.10782E+01
rms(prec ) = 0.12002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
1.7383 1.7383 0.9895 0.6756 0.6756 0.5939 0.3803 0.3803 0.1266 0.2613
0.2332 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.14475313
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402449.60220944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.98277081
PAW double counting = 62138.58091842 -60517.77341808
entropy T*S EENTRO = -0.00111723
eigenvalues EBANDS = -2540.35603005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.14877334 eV
energy without entropy = -387.14765611 energy(sigma->0) = -387.14840093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) :-0.3673935E+01 (-0.1201769E+00)
number of electron 674.0000010 magnetization 44.7242870
augmentation part 200.5407500 magnetization 30.5040709
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.718796 electrons x Angstroem
Tr[quadrupol] -14393.302357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015115 eV
added-field ion interaction 55.358351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71408E+00 rms(broyden)= 0.71406E+00
rms(prec ) = 0.75081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6723
1.9441 1.9441 0.8045 0.8045 0.6630 0.6630 0.3950 0.3950 0.1266 0.3277
0.2429 0.2429 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.99550715
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402454.54124238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.58722614
PAW double counting = 62100.89258416 -60478.67735614
entropy T*S EENTRO = -0.00865430
eigenvalues EBANDS = -2550.94633235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.82270862 eV
energy without entropy = -390.81405432 energy(sigma->0) = -390.81982386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10330
total energy-change (2. order) :-0.2997502E+01 (-0.4283926E-01)
number of electron 674.0000010 magnetization 42.4182425
augmentation part 200.5222052 magnetization 28.7342510
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.763030 electrons x Angstroem
Tr[quadrupol] -14392.444849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017033 eV
added-field ion interaction 56.488435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68778E+00 rms(broyden)= 0.68777E+00
rms(prec ) = 0.76049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
2.0710 2.0710 0.6986 0.6986 0.7826 0.7826 0.5264 0.4355 0.4355 0.1266
0.3060 0.2532 0.2247 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.12367317
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402441.81344264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.34096334
PAW double counting = 62112.24092176 -60490.13137891
entropy T*S EENTRO = -0.01193454
eigenvalues EBANDS = -2565.44457150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.82021021 eV
energy without entropy = -393.80827567 energy(sigma->0) = -393.81623203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11196
total energy-change (2. order) :-0.2944836E+01 (-0.6443366E-01)
number of electron 674.0000010 magnetization 38.8305270
augmentation part 200.5071742 magnetization 25.9768387
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.758453 electrons x Angstroem
Tr[quadrupol] -14391.927206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016829 eV
added-field ion interaction 53.886699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75701E+00 rms(broyden)= 0.75701E+00
rms(prec ) = 0.88293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.2668 2.2668 1.0156 1.0156 0.6732 0.6732 0.6707 0.4046 0.4046 0.1266
0.3525 0.1859 0.2651 0.2413 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.52214102
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402436.51639657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.28731010
PAW double counting = 62106.07683319 -60484.07098882
entropy T*S EENTRO = -0.01318273
eigenvalues EBANDS = -2568.92632162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.76504633 eV
energy without entropy = -396.75186360 energy(sigma->0) = -396.76065209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12079
total energy-change (2. order) :-0.3311680E+01 (-0.1201458E+00)
number of electron 674.0000010 magnetization 35.1523074
augmentation part 200.4569215 magnetization 23.5712336
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.715132 electrons x Angstroem
Tr[quadrupol] -14391.988425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014961 eV
added-field ion interaction 44.407740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74188E+00 rms(broyden)= 0.74186E+00
rms(prec ) = 0.87822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
2.4937 2.4937 1.1874 1.1874 0.6522 0.6522 0.6215 0.5310 0.3976 0.3976
0.1266 0.3145 0.2417 0.2417 0.1858 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.04504967
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402448.91232238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.97599482
PAW double counting = 62060.51652331 -60438.26551710
entropy T*S EENTRO = -0.01689208
eigenvalues EBANDS = -2548.29512214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.07672680 eV
energy without entropy = -400.05983472 energy(sigma->0) = -400.07109611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12171
total energy-change (2. order) :-0.2924078E+01 (-0.1129718E+00)
number of electron 674.0000010 magnetization 29.2835608
augmentation part 200.3175599 magnetization 19.0171787
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.602783 electrons x Angstroem
Tr[quadrupol] -14392.772493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010630 eV
added-field ion interaction 26.640384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62205E+00 rms(broyden)= 0.62204E+00
rms(prec ) = 0.73326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
4.0683 2.3423 1.3576 1.3576 0.6601 0.6601 0.7026 0.7026 0.4060 0.4060
0.3856 0.1266 0.2925 0.2524 0.2298 0.1861 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.28202523
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402480.32761560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.80410424
PAW double counting = 61988.15123582 -60365.34732070
entropy T*S EENTRO = -0.01612320
eigenvalues EBANDS = -2500.42266957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.00080468 eV
energy without entropy = -402.98468147 energy(sigma->0) = -402.99543027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13057
total energy-change (2. order) :-0.4331257E+01 (-0.2128749E+00)
number of electron 674.0000010 magnetization 25.6701707
augmentation part 200.0782546 magnetization 17.7747855
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.307082 electrons x Angstroem
Tr[quadrupol] -14395.529014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002759 eV
added-field ion interaction 13.571658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68862E+00 rms(broyden)= 0.68861E+00
rms(prec ) = 0.82574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8637
4.8201 2.3984 1.4127 1.4127 0.6675 0.6675 0.6934 0.6934 0.4461 0.4048
0.4048 0.1266 0.2967 0.2617 0.2279 0.2279 0.1859 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.22117006
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402540.21012697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.55888864
PAW double counting = 61869.25420541 -60245.78090748
entropy T*S EENTRO = -0.02376077
eigenvalues EBANDS = -2429.22708943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.33206145 eV
energy without entropy = -407.30830067 energy(sigma->0) = -407.32414119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11990
total energy-change (2. order) :-0.2019816E+01 (-0.7473781E-01)
number of electron 674.0000010 magnetization 24.8843352
augmentation part 199.9467639 magnetization 18.6254646
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.072173 electrons x Angstroem
Tr[quadrupol] -14397.704192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction 2.759043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67038E+00 rms(broyden)= 0.67037E+00
rms(prec ) = 0.81440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8183
4.8178 2.3974 1.4122 1.4122 0.6674 0.6674 0.6938 0.6938 0.4048 0.4048
0.4458 0.1266 0.2968 0.2617 0.2281 0.2281 0.1859 0.1992 0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.41116137
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402583.54543001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.94403132
PAW double counting = 61783.56703615 -60159.71427350
entropy T*S EENTRO = -0.02092318
eigenvalues EBANDS = -2375.86903823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35187697 eV
energy without entropy = -409.33095380 energy(sigma->0) = -409.34490258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.2605689E+00 (-0.5987535E-02)
number of electron 674.0000010 magnetization 24.4400310
augmentation part 199.9254903 magnetization 18.5247280
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.048534 electrons x Angstroem
Tr[quadrupol] -14398.461324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 3.882702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62397E+00 rms(broyden)= 0.62397E+00
rms(prec ) = 0.74743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7933
4.8279 2.4010 1.4149 1.4149 0.6672 0.6672 0.6929 0.6929 0.4048 0.4048
0.4390 0.1266 0.2967 0.2600 0.2274 0.2274 0.1859 0.1986 0.1580 0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.53490357
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402594.69781490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71136912
PAW double counting = 61762.49160702 -60138.56770637
entropy T*S EENTRO = -0.02107445
eigenvalues EBANDS = -2365.93928897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61244587 eV
energy without entropy = -409.59137142 energy(sigma->0) = -409.60542105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10702
total energy-change (2. order) :-0.2989261E+00 (-0.2712280E-02)
number of electron 674.0000010 magnetization 22.5674805
augmentation part 199.9180167 magnetization 16.8717812
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.044694 electrons x Angstroem
Tr[quadrupol] -14398.839186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 4.508870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60938E+00 rms(broyden)= 0.60938E+00
rms(prec ) = 0.72223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8025
4.8968 2.3963 1.4227 1.4227 0.6636 0.6636 0.7042 0.7042 0.5269 0.5269
0.4045 0.4045 0.4212 0.1266 0.2992 0.2605 0.2324 0.2324 0.1859 0.1990
0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.16108265
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402600.21647947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.42449355
PAW double counting = 61752.36276993 -60128.43321023
entropy T*S EENTRO = -0.02090380
eigenvalues EBANDS = -2361.06468372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91137199 eV
energy without entropy = -409.89046819 energy(sigma->0) = -409.90440405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12081
total energy-change (2. order) :-0.8739236E+00 (-0.1130000E-01)
number of electron 674.0000010 magnetization 20.9564649
augmentation part 199.9101723 magnetization 16.1813762
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.124105 electrons x Angstroem
Tr[quadrupol] -14399.488767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -7.706571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72857E+00 rms(broyden)= 0.72857E+00
rms(prec ) = 0.90560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7978
4.9695 2.4045 1.4316 1.4316 0.7324 0.7324 0.6639 0.6639 0.7029 0.7029
0.4044 0.4044 0.4308 0.1266 0.2975 0.2629 0.2302 0.2302 0.1858 0.2004
0.1711 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.94524897
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402614.99229987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75709032
PAW double counting = 61720.98957111 -60097.15281532
entropy T*S EENTRO = -0.00901934
eigenvalues EBANDS = -2334.19863058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78529559 eV
energy without entropy = -410.77627625 energy(sigma->0) = -410.78228915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) : 0.3877677E-01 (-0.6378852E-02)
number of electron 674.0000010 magnetization 20.9812536
augmentation part 199.4619906 magnetization 16.0915623
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.229581 electrons x Angstroem
Tr[quadrupol] -14400.539928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001542 eV
added-field ion interaction -9.461496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94741E+00 rms(broyden)= 0.94642E+00
rms(prec ) = 0.11748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7678
4.9741 2.4120 1.4300 1.4300 0.7630 0.7630 0.6639 0.6639 0.7018 0.7018
0.4043 0.4043 0.4338 0.2966 0.1266 0.2637 0.2297 0.2297 0.1858 0.2005
0.1727 0.1727 0.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.18923288
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402629.21982839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.93307930
PAW double counting = 61695.54910825 -60071.70713146
entropy T*S EENTRO = -0.00501411
eigenvalues EBANDS = -2318.36152439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.74651883 eV
energy without entropy = -410.74150472 energy(sigma->0) = -410.74484746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10655
total energy-change (2. order) : 0.7486419E+00 (-0.2466862E-02)
number of electron 674.0000010 magnetization 16.2285133
augmentation part 199.8422675 magnetization 11.8791931
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.186823 electrons x Angstroem
Tr[quadrupol] -14400.174009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001021 eV
added-field ion interaction -7.141958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73099E+00 rms(broyden)= 0.73054E+00
rms(prec ) = 0.91808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9322
6.4126 2.1110 2.1110 2.1833 1.3984 1.3984 0.6669 0.6669 0.7564 0.7564
0.4930 0.4930 0.4003 0.4003 0.3220 0.3220 0.1266 0.2472 0.2472 0.2296
0.1860 0.1976 0.1694 0.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50929178
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402617.43658887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62624278
PAW double counting = 61682.16426896 -60058.23574837
entropy T*S EENTRO = -0.01456736
eigenvalues EBANDS = -2332.48633494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.99787692 eV
energy without entropy = -409.98330957 energy(sigma->0) = -409.99302114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15596
total energy-change (2. order) :-0.1740259E+01 (-0.4455140E-01)
number of electron 674.0000010 magnetization 14.0120450
augmentation part 199.9136749 magnetization 11.7319714
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.136615 electrons x Angstroem
Tr[quadrupol] -14401.561553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction -10.113845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55928E+00 rms(broyden)= 0.55912E+00
rms(prec ) = 0.61068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
6.8464 2.5075 2.5075 2.1552 1.3689 1.3689 0.7770 0.7770 0.6670 0.6670
0.5132 0.5132 0.4003 0.4003 0.3370 0.3155 0.1266 0.2540 0.2426 0.2330
0.1862 0.2019 0.1941 0.1678 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.53788029
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402624.10086829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.87603735
PAW double counting = 61665.03125468 -60041.35735119
entropy T*S EENTRO = 0.00865114
eigenvalues EBANDS = -2322.60929869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73813561 eV
energy without entropy = -411.74678675 energy(sigma->0) = -411.74101932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13637
total energy-change (2. order) :-0.1417287E+01 (-0.1090028E-01)
number of electron 674.0000010 magnetization 11.1646616
augmentation part 199.9536535 magnetization 9.3020473
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.064153 electrons x Angstroem
Tr[quadrupol] -14401.619014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction -5.897781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46831E+00 rms(broyden)= 0.46830E+00
rms(prec ) = 0.49486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9984
8.3047 2.5972 2.5972 2.1751 1.3575 1.3575 0.6676 0.6676 0.7607 0.7607
0.5195 0.5195 0.4004 0.4004 0.4386 0.1266 0.3186 0.3186 0.3173 0.2462
0.2462 0.2295 0.1861 0.1975 0.1690 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.75436946
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402610.00005629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49129109
PAW double counting = 61656.99189957 -60033.41449848
entropy T*S EENTRO = 0.01664633
eigenvalues EBANDS = -2340.87063372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15542294 eV
energy without entropy = -413.17206927 energy(sigma->0) = -413.16097172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13691
total energy-change (2. order) :-0.9884992E+00 (-0.1069035E-01)
number of electron 674.0000010 magnetization 7.9309022
augmentation part 200.0084941 magnetization 6.3880336
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.143026 electrons x Angstroem
Tr[quadrupol] -14402.030090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000598 eV
added-field ion interaction -6.747836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49875E+00 rms(broyden)= 0.49875E+00
rms(prec ) = 0.55818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
11.6260 2.4197 2.4197 2.1718 1.4148 1.4148 0.8816 0.8816 0.7958 0.6641
0.6641 0.5529 0.5529 0.4003 0.4003 0.3817 0.1266 0.3092 0.3092 0.2461
0.2461 0.2290 0.1975 0.1860 0.1685 0.1799 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.90383653
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402597.68414568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63832114
PAW double counting = 61629.99091303 -60006.46792285
entropy T*S EENTRO = 0.01532420
eigenvalues EBANDS = -2352.41580756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14392210 eV
energy without entropy = -414.15924629 energy(sigma->0) = -414.14903016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14728
total energy-change (2. order) :-0.5668540E+00 (-0.1912193E-01)
number of electron 674.0000010 magnetization 7.2716858
augmentation part 200.0553353 magnetization 6.1761709
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.267925 electrons x Angstroem
Tr[quadrupol] -14403.226368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002100 eV
added-field ion interaction -8.643590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40514E+00 rms(broyden)= 0.40513E+00
rms(prec ) = 0.45285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
13.8703 2.5507 2.5507 2.0680 1.5467 1.5467 0.9568 0.9568 0.6638 0.6638
0.7714 0.6075 0.6075 0.4879 0.4010 0.4010 0.1266 0.3421 0.3010 0.3010
0.2453 0.2453 0.2286 0.1974 0.1861 0.1692 0.1720 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.00658060
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402601.95835934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17970840
PAW double counting = 61604.15663506 -59980.80572397
entropy T*S EENTRO = 0.00923548
eigenvalues EBANDS = -2346.17441142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71077608 eV
energy without entropy = -414.72001155 energy(sigma->0) = -414.71385457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14270
total energy-change (2. order) :-0.3694854E+00 (-0.1171801E-01)
number of electron 674.0000010 magnetization 4.4812311
augmentation part 200.0426820 magnetization 3.4531481
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.228029 electrons x Angstroem
Tr[quadrupol] -14403.764987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001521 eV
added-field ion interaction -14.840358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32066E+00 rms(broyden)= 0.32065E+00
rms(prec ) = 0.34974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
17.1676 2.5849 2.5849 1.8811 1.7330 1.7330 1.0888 1.0888 0.6652 0.6652
0.7383 0.7383 0.5308 0.5308 0.4006 0.4006 0.3852 0.1266 0.3101 0.3101
0.2713 0.2446 0.2446 0.2287 0.1975 0.1861 0.1689 0.1714 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.81039172
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402609.88317054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81505482
PAW double counting = 61655.08481651 -60032.19486259
entropy T*S EENTRO = 0.00872675
eigenvalues EBANDS = -2331.59677727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08026150 eV
energy without entropy = -415.08898826 energy(sigma->0) = -415.08317042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13131
total energy-change (2. order) :-0.5660887E+00 (-0.6734734E-02)
number of electron 674.0000010 magnetization 3.3452484
augmentation part 200.0790234 magnetization 2.8051140
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.258529 electrons x Angstroem
Tr[quadrupol] -14404.754406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001955 eV
added-field ion interaction -19.910673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34087E+00 rms(broyden)= 0.34086E+00
rms(prec ) = 0.42892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
18.4517 2.5583 2.5583 1.8540 1.8540 1.7462 1.1315 1.1315 0.6658 0.6658
0.7452 0.7452 0.5066 0.5066 0.3995 0.3995 0.4357 0.1266 0.3254 0.3058
0.3058 0.2546 0.2446 0.2446 0.2285 0.1974 0.1861 0.1691 0.1707 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.73964247
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402610.11688812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18773010
PAW double counting = 61684.55376769 -60062.25738358
entropy T*S EENTRO = 0.00308532
eigenvalues EBANDS = -2325.63186321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64635022 eV
energy without entropy = -415.64943554 energy(sigma->0) = -415.64737866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11292
total energy-change (2. order) : 0.1210759E+00 (-0.1990769E-02)
number of electron 674.0000010 magnetization 1.9110477
augmentation part 200.0968661 magnetization 1.6228104
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.278398 electrons x Angstroem
Tr[quadrupol] -14404.850431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002267 eV
added-field ion interaction -23.102166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30119E+00 rms(broyden)= 0.30119E+00
rms(prec ) = 0.38515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
20.1565 2.5070 2.5070 2.0769 2.0769 1.5564 1.1886 1.1886 0.8001 0.8001
0.6649 0.6649 0.6189 0.5318 0.5318 0.4002 0.4002 0.3875 0.1266 0.3044
0.3044 0.3001 0.2451 0.2451 0.2285 0.1974 0.1861 0.1805 0.1685 0.1718
0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.54783758
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402605.63903128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21785082
PAW double counting = 61691.57277933 -60069.49912798
entropy T*S EENTRO = 0.00212103
eigenvalues EBANDS = -2326.60326287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52527427 eV
energy without entropy = -415.52739530 energy(sigma->0) = -415.52598128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11389
total energy-change (2. order) :-0.1586461E+00 (-0.2412363E-02)
number of electron 674.0000010 magnetization 1.2919682
augmentation part 200.1255443 magnetization 1.3117703
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.347827 electrons x Angstroem
Tr[quadrupol] -14404.922804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003539 eV
added-field ion interaction -27.825768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24076E+00 rms(broyden)= 0.24076E+00
rms(prec ) = 0.28595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
21.2338 2.5366 2.5366 2.1853 2.1853 1.4962 1.2559 1.2559 0.8493 0.8493
0.6641 0.6641 0.7084 0.5508 0.5508 0.4007 0.4007 0.4407 0.3695 0.3097
0.3097 0.1266 0.2709 0.2448 0.2448 0.2286 0.1974 0.1861 0.1719 0.1693
0.1666 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.82296334
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402597.58189494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88937923
PAW double counting = 61695.60125676 -60073.77339499
entropy T*S EENTRO = 0.00219315
eigenvalues EBANDS = -2329.51998204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68392038 eV
energy without entropy = -415.68611353 energy(sigma->0) = -415.68465143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11164
total energy-change (2. order) :-0.3703752E+00 (-0.1804741E-02)
number of electron 674.0000010 magnetization 1.1963098
augmentation part 200.1445801 magnetization 1.3296916
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.368663 electrons x Angstroem
Tr[quadrupol] -14404.520909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003976 eV
added-field ion interaction -29.492662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19381E+00 rms(broyden)= 0.19381E+00
rms(prec ) = 0.21830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
21.9127 2.4956 2.4956 2.2700 2.2700 1.3371 1.3371 1.3741 0.8928 0.8928
0.6645 0.6645 0.6665 0.6665 0.5483 0.5483 0.4005 0.4005 0.4075 0.1266
0.3317 0.2989 0.2989 0.2651 0.2452 0.2452 0.2286 0.1974 0.1861 0.1723
0.1692 0.1663 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.15563261
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402581.56645044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37777294
PAW double counting = 61705.19233935 -60083.51966386
entropy T*S EENTRO = 0.00160664
eigenvalues EBANDS = -2343.57109194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05429560 eV
energy without entropy = -416.05590223 energy(sigma->0) = -416.05483114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) :-0.2280248E+00 (-0.6485933E-03)
number of electron 674.0000010 magnetization 1.0029362
augmentation part 200.1631078 magnetization 1.1330671
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.337406 electrons x Angstroem
Tr[quadrupol] -14404.087430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003330 eV
added-field ion interaction -25.985452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18059E+00 rms(broyden)= 0.18059E+00
rms(prec ) = 0.20819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
22.4397 2.4033 2.4033 2.4232 2.4232 1.3689 1.3689 1.2251 1.0011 1.0011
0.6652 0.6652 0.6768 0.6768 0.5359 0.5359 0.5084 0.4002 0.4002 0.3859
0.1266 0.3047 0.3047 0.2968 0.2547 0.2445 0.2445 0.2286 0.1974 0.1861
0.1722 0.1691 0.1660 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.66348867
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402564.39214097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08427977
PAW double counting = 61712.74553626 -60091.16174612
entropy T*S EENTRO = 0.00186952
eigenvalues EBANDS = -2364.09916664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28232040 eV
energy without entropy = -416.28418992 energy(sigma->0) = -416.28294358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.5610400E-01 (-0.4964386E-03)
number of electron 674.0000010 magnetization 0.8365450
augmentation part 200.1890559 magnetization 0.9898669
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.304571 electrons x Angstroem
Tr[quadrupol] -14403.664639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002714 eV
added-field ion interaction -22.547891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17179E+00 rms(broyden)= 0.17179E+00
rms(prec ) = 0.19976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
22.7563 2.5570 2.5570 2.3632 2.3632 1.3930 1.3930 1.1608 1.1075 1.1075
0.6654 0.6654 0.7312 0.7312 0.5734 0.5453 0.5453 0.4005 0.4005 0.3924
0.3156 0.3068 0.3068 0.1266 0.2634 0.2445 0.2445 0.2285 0.1861 0.1974
0.2159 0.1723 0.1690 0.1660 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.10166636
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402547.85602004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96307438
PAW double counting = 61714.37789502 -60092.88812457
entropy T*S EENTRO = 0.00155936
eigenvalues EBANDS = -2383.91403402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33842440 eV
energy without entropy = -416.33998375 energy(sigma->0) = -416.33894418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10754
total energy-change (2. order) :-0.3739502E-01 (-0.4621557E-03)
number of electron 674.0000010 magnetization 0.7613498
augmentation part 200.2117924 magnetization 0.9257566
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.274677 electrons x Angstroem
Tr[quadrupol] -14403.174051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002207 eV
added-field ion interaction -19.515314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15439E+00 rms(broyden)= 0.15439E+00
rms(prec ) = 0.17747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
22.8301 2.6253 2.6253 2.3625 2.3625 1.4254 1.4254 1.1787 1.1787 1.2005
0.7764 0.7764 0.6649 0.6649 0.5921 0.5452 0.5452 0.4006 0.4006 0.3750
0.3750 0.3135 0.3135 0.1266 0.2787 0.2569 0.2451 0.2451 0.2287 0.1974
0.1861 0.1786 0.1722 0.1690 0.1656 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.13474945
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402531.18096154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85063656
PAW double counting = 61714.32332796 -60092.92256523
entropy T*S EENTRO = 0.00170502
eigenvalues EBANDS = -2403.45827074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37581942 eV
energy without entropy = -416.37752444 energy(sigma->0) = -416.37638776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11039
total energy-change (2. order) :-0.8165316E-01 (-0.4469411E-03)
number of electron 674.0000010 magnetization 0.9156072
augmentation part 200.2288896 magnetization 1.0673525
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.242043 electrons x Angstroem
Tr[quadrupol] -14402.573386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001714 eV
added-field ion interaction -16.474541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13256E+00 rms(broyden)= 0.13256E+00
rms(prec ) = 0.15061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
22.6932 2.6508 2.6508 2.3692 2.3692 1.4300 1.4300 1.3403 1.2742 1.2742
0.8212 0.8212 0.6645 0.6645 0.5403 0.5403 0.5344 0.5344 0.4006 0.4006
0.4308 0.1266 0.3360 0.3040 0.3040 0.2787 0.2449 0.2449 0.2465 0.2287
0.1974 0.1861 0.1723 0.1656 0.1687 0.1699 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.17601598
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402513.51091305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68838343
PAW double counting = 61713.37644716 -60092.04592139
entropy T*S EENTRO = 0.00124432
eigenvalues EBANDS = -2424.01828813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45747257 eV
energy without entropy = -416.45871690 energy(sigma->0) = -416.45788735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11485
total energy-change (2. order) :-0.1226996E+00 (-0.5630161E-03)
number of electron 674.0000010 magnetization 1.0914400
augmentation part 200.2364978 magnetization 1.1669249
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.196318 electrons x Angstroem
Tr[quadrupol] -14401.677952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001128 eV
added-field ion interaction -13.362294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10794E+00 rms(broyden)= 0.10794E+00
rms(prec ) = 0.12116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
22.5582 2.6395 2.6395 2.3680 2.3680 1.7086 1.7086 1.6739 1.2247 1.2247
0.8523 0.8523 0.6647 0.6647 0.6585 0.6585 0.5514 0.5514 0.4739 0.4005
0.4005 0.3861 0.1266 0.3131 0.3056 0.3056 0.2698 0.2443 0.2443 0.2287
0.2432 0.1974 0.1861 0.0785 0.1723 0.1691 0.1673 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.28884948
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402492.32168548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47647793
PAW double counting = 61714.11266042 -60092.82600994
entropy T*S EENTRO = 0.00074253
eigenvalues EBANDS = -2448.18676617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58017214 eV
energy without entropy = -416.58091467 energy(sigma->0) = -416.58041965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12558
total energy-change (2. order) :-0.1402080E+00 (-0.1203200E-02)
number of electron 674.0000010 magnetization 0.7183866
augmentation part 200.2424684 magnetization 0.6821847
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.122418 electrons x Angstroem
Tr[quadrupol] -14400.129120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction -7.601825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79275E-01 rms(broyden)= 0.79273E-01
rms(prec ) = 0.88613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
22.7633 3.1203 2.4146 2.4146 2.1372 2.1372 1.9632 1.9632 1.2211 1.2211
0.6648 0.6648 0.8140 0.8140 0.7762 0.7762 0.6098 0.5548 0.5548 0.4005
0.4005 0.3969 0.3769 0.1266 0.3071 0.3071 0.3059 0.2675 0.2447 0.2447
0.2287 0.2408 0.1974 0.1861 0.0785 0.1723 0.1691 0.1673 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.05000725
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402456.24610301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19169862
PAW double counting = 61716.78804705 -60095.54923198
entropy T*S EENTRO = 0.00012021
eigenvalues EBANDS = -2489.83047741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72038016 eV
energy without entropy = -416.72050037 energy(sigma->0) = -416.72042023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.8922740E-01 (-0.5496024E-03)
number of electron 674.0000010 magnetization 0.3886997
augmentation part 200.2554968 magnetization 0.3923682
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.075208 electrons x Angstroem
Tr[quadrupol] -14399.157549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction -4.221446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74788E-01 rms(broyden)= 0.74787E-01
rms(prec ) = 0.85540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
22.8792 4.2191 2.4252 2.4252 2.0817 2.0817 2.0022 2.0022 1.2097 1.2097
1.0804 0.7797 0.7797 0.6648 0.6648 0.6745 0.6745 0.5526 0.5526 0.4005
0.4005 0.4683 0.4130 0.1266 0.3422 0.3061 0.3061 0.3027 0.2659 0.2447
0.2447 0.2287 0.2406 0.1974 0.1861 0.0785 0.1723 0.1691 0.1673 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.43065985
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402431.96832433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01342762
PAW double counting = 61715.93582923 -60094.72649597
entropy T*S EENTRO = -0.00003269
eigenvalues EBANDS = -2517.37023037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80960756 eV
energy without entropy = -416.80957487 energy(sigma->0) = -416.80959666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.6956836E-01 (-0.4577659E-03)
number of electron 674.0000010 magnetization 0.2686174
augmentation part 200.2665321 magnetization 0.3170295
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.051083 electrons x Angstroem
Tr[quadrupol] -14398.500867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction -2.105215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72218E-01 rms(broyden)= 0.72217E-01
rms(prec ) = 0.82143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
22.8888 5.6710 2.4073 2.4073 2.3719 2.1029 2.1029 1.6911 1.3531 1.2278
1.2278 0.7978 0.7978 0.6648 0.6648 0.6814 0.6814 0.6148 0.5508 0.5508
0.4005 0.4005 0.4192 0.3800 0.1266 0.3167 0.3048 0.3048 0.2784 0.2628
0.2446 0.2446 0.2287 0.2404 0.1974 0.1861 0.0785 0.1723 0.1691 0.1652
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54697943
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402416.42798086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87716943
PAW double counting = 61718.65989066 -60097.50262499
entropy T*S EENTRO = 0.00015438
eigenvalues EBANDS = -2534.90832307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87917592 eV
energy without entropy = -416.87933031 energy(sigma->0) = -416.87922738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12122
total energy-change (2. order) :-0.9900290E-01 (-0.8044860E-03)
number of electron 674.0000010 magnetization 0.1948137
augmentation part 200.2688282 magnetization 0.2281642
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.027009 electrons x Angstroem
Tr[quadrupol] -14397.667521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.871347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66340E-01 rms(broyden)= 0.66339E-01
rms(prec ) = 0.76403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
22.8636 7.1596 2.3915 2.3915 2.5270 2.3098 2.3098 1.4876 1.4876 1.2639
1.2639 0.8193 0.8193 0.6648 0.6648 0.7626 0.7626 0.5557 0.5557 0.5581
0.5581 0.4005 0.4005 0.3998 0.3694 0.1266 0.3067 0.3067 0.3061 0.2705
0.2543 0.2447 0.2447 0.2287 0.2404 0.1974 0.1861 0.0785 0.1723 0.1691
0.1673 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78090279
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402400.71790081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70760696
PAW double counting = 61725.59750070 -60104.49881319
entropy T*S EENTRO = -0.00011075
eigenvalues EBANDS = -2551.72292363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97817882 eV
energy without entropy = -416.97806808 energy(sigma->0) = -416.97814191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11926
total energy-change (2. order) :-0.1117037E+00 (-0.6081434E-03)
number of electron 674.0000010 magnetization 0.0589840
augmentation part 200.2614160 magnetization 0.0829295
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.033358 electrons x Angstroem
Tr[quadrupol] -14397.330339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -0.877108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63901E-01 rms(broyden)= 0.63900E-01
rms(prec ) = 0.74963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
22.9650 8.3008 2.5492 2.5054 2.5054 2.3877 2.3877 1.5232 1.5232 1.2629
1.2629 0.8324 0.8324 0.8085 0.8085 0.6648 0.6648 0.5872 0.5872 0.5717
0.5717 0.4005 0.4005 0.4131 0.3819 0.1266 0.3235 0.3078 0.3078 0.3064
0.2694 0.2287 0.2446 0.2446 0.2490 0.2403 0.1974 0.1861 0.0785 0.1723
0.1691 0.1652 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77512987
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402396.58539664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56942101
PAW double counting = 61730.66175562 -60109.58700592
entropy T*S EENTRO = -0.00020281
eigenvalues EBANDS = -2555.79914279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08988256 eV
energy without entropy = -417.08967975 energy(sigma->0) = -417.08981495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11589
total energy-change (2. order) :-0.7401367E-01 (-0.3677216E-03)
number of electron 674.0000010 magnetization -0.0678552
augmentation part 200.2514119 magnetization -0.0280789
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.057834 electrons x Angstroem
Tr[quadrupol] -14397.382185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -1.175572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57060E-01 rms(broyden)= 0.57059E-01
rms(prec ) = 0.66370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
23.2060 8.8419 2.7279 2.7279 2.3854 2.3854 2.2669 1.6255 1.6255 1.2616
1.2616 0.9818 0.9818 0.6648 0.6648 0.7669 0.7669 0.6821 0.6821 0.5521
0.5521 0.5420 0.4005 0.4005 0.4040 0.3781 0.1266 0.0785 0.3211 0.3058
0.3058 0.2980 0.2680 0.2446 0.2446 0.2287 0.2471 0.2402 0.1974 0.1861
0.1723 0.1691 0.1652 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.47660105
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402400.46068142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50203740
PAW double counting = 61731.23811437 -60110.14744887
entropy T*S EENTRO = -0.00011495
eigenvalues EBANDS = -2551.64796292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16389623 eV
energy without entropy = -417.16378128 energy(sigma->0) = -417.16385792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2034847E-01 (-0.1689094E-03)
number of electron 674.0000010 magnetization -0.1553110
augmentation part 200.2440769 magnetization -0.0942288
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.089568 electrons x Angstroem
Tr[quadrupol] -14397.695536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -1.553384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50764E-01 rms(broyden)= 0.50764E-01
rms(prec ) = 0.58333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
23.4176 7.8426 2.8151 2.4105 2.4105 1.9168 1.9168 1.4211 1.2851 1.2851
0.9238 0.9238 0.6134 0.6134 0.6281 0.6281 0.6209 0.4894 0.4894 0.0877
0.4009 0.4009 0.1156 0.3548 0.3548 0.2967 0.2967 0.3104 0.1653 0.1714
0.1714 0.1678 0.1854 0.1973 0.2873 0.2683 0.2313 0.2465 0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09865232
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402408.73402341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49872785
PAW double counting = 61726.72468392 -60105.59580640
entropy T*S EENTRO = 0.00007428
eigenvalues EBANDS = -2543.05211236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18424470 eV
energy without entropy = -417.18431898 energy(sigma->0) = -417.18426946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11764
total energy-change (2. order) : 0.4542132E-01 (-0.2197576E-03)
number of electron 674.0000010 magnetization -0.0592162
augmentation part 200.2293497 magnetization 0.0257774
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.149098 electrons x Angstroem
Tr[quadrupol] -14398.006720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction -9.703455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48549E-01 rms(broyden)= 0.48548E-01
rms(prec ) = 0.54735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
23.1864 8.5641 2.8044 2.4082 2.4082 2.1526 2.1526 1.4134 1.4134 1.1428
0.9254 0.9254 0.6492 0.6492 0.6341 0.6341 0.6369 0.6073 0.4630 0.4630
0.4166 0.0887 0.3695 0.3695 0.1158 0.3263 0.2963 0.2963 0.1653 0.1716
0.1716 0.1678 0.1854 0.1973 0.2981 0.2822 0.2659 0.2310 0.2417 0.2448
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.94816514
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402425.55570532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58793880
PAW double counting = 61716.66640788 -60095.43563297
entropy T*S EENTRO = 0.00027808
eigenvalues EBANDS = -2518.22583408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13882337 eV
energy without entropy = -417.13910145 energy(sigma->0) = -417.13891607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) :-0.2922723E-01 (-0.1214002E-03)
number of electron 674.0000010 magnetization -0.0097689
augmentation part 200.2199348 magnetization 0.0491447
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.178931 electrons x Angstroem
Tr[quadrupol] -14397.937810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000937 eV
added-field ion interaction -15.915863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44058E-01 rms(broyden)= 0.44058E-01
rms(prec ) = 0.50146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
23.0954 9.3571 2.4001 2.4001 2.7804 2.4024 2.4024 1.5272 1.5272 1.0043
1.0043 0.9191 0.9191 0.6323 0.6323 0.6274 0.6274 0.6380 0.4618 0.4618
0.4775 0.0893 0.1157 0.3865 0.3734 0.3734 0.1653 0.1716 0.1716 0.1677
0.1854 0.1973 0.2964 0.2964 0.3175 0.3014 0.2310 0.2422 0.2422 0.2462
0.2671 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.73547144
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402431.24538578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56828408
PAW double counting = 61715.30740259 -60094.04119142
entropy T*S EENTRO = 0.00022220
eigenvalues EBANDS = -2506.36841283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16805061 eV
energy without entropy = -417.16827281 energy(sigma->0) = -417.16812467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11149
total energy-change (2. order) :-0.3644403E-01 (-0.1004703E-03)
number of electron 674.0000010 magnetization -0.0478640
augmentation part 200.2132501 magnetization -0.0065576
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.206334 electrons x Angstroem
Tr[quadrupol] -14398.015382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001245 eV
added-field ion interaction -20.200227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39916E-01 rms(broyden)= 0.39915E-01
rms(prec ) = 0.45346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
23.1979 10.0636 2.7537 2.6335 2.6335 2.3841 2.3841 1.6261 1.6261 1.1020
1.1020 0.9086 0.9086 0.6312 0.6312 0.6260 0.6260 0.6239 0.6239 0.4607
0.4607 0.0851 0.4193 0.1221 0.3781 0.3781 0.1653 0.1714 0.1714 0.1677
0.1852 0.1973 0.3300 0.3118 0.2935 0.2935 0.2881 0.2305 0.2415 0.2432
0.2465 0.2664 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.45079825
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402437.45319459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53671266
PAW double counting = 61713.51526583 -60092.22383350
entropy T*S EENTRO = 0.00031236
eigenvalues EBANDS = -2495.90611475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20449464 eV
energy without entropy = -417.20480700 energy(sigma->0) = -417.20459876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) :-0.3003905E-01 (-0.6967701E-04)
number of electron 674.0000010 magnetization -0.0613161
augmentation part 200.2121597 magnetization -0.0209771
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.231030 electrons x Angstroem
Tr[quadrupol] -14398.114619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001561 eV
added-field ion interaction -23.307290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37012E-01 rms(broyden)= 0.37012E-01
rms(prec ) = 0.42030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
23.2213 10.6745 2.3836 2.3836 2.8111 2.8111 2.7146 1.7216 1.7216 1.1757
1.1757 0.9188 0.9188 0.6238 0.6238 0.6435 0.6435 0.6382 0.6382 0.4752
0.4752 0.5041 0.0815 0.3855 0.3855 0.3595 0.1331 0.3280 0.1653 0.1711
0.1711 0.1677 0.1853 0.1971 0.2896 0.2896 0.3009 0.2860 0.2677 0.2294
0.2529 0.2411 0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.34341931
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402442.58514006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50030548
PAW double counting = 61711.17710942 -60089.88153182
entropy T*S EENTRO = 0.00037370
eigenvalues EBANDS = -2487.66462881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23453368 eV
energy without entropy = -417.23490738 energy(sigma->0) = -417.23465825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10740
total energy-change (2. order) :-0.7979246E-02 (-0.4452678E-04)
number of electron 674.0000010 magnetization -0.0652716
augmentation part 200.2106842 magnetization -0.0278155
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.250864 electrons x Angstroem
Tr[quadrupol] -14398.272363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001841 eV
added-field ion interaction -24.559722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34288E-01 rms(broyden)= 0.34287E-01
rms(prec ) = 0.38960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
19.1852 8.8329 2.4654 2.4654 2.2040 1.9049 1.9049 1.3581 1.3581 1.0836
1.0836 0.9058 0.7596 0.6341 0.6341 0.5991 0.5503 0.5503 0.4973 0.0811
0.0811 0.4419 0.4113 0.3850 0.3551 0.1727 0.1651 0.1677 0.1677 0.1977
0.2134 0.3187 0.2926 0.2926 0.2832 0.2650 0.2498 0.2376 0.2447 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.09070822
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402447.32239158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48649167
PAW double counting = 61710.45597067 -60089.16680335
entropy T*S EENTRO = 0.00037825
eigenvalues EBANDS = -2481.66242590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24251293 eV
energy without entropy = -417.24289117 energy(sigma->0) = -417.24263901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) : 0.2679596E-02 (-0.3408041E-04)
number of electron 674.0000010 magnetization -0.0523584
augmentation part 200.2093079 magnetization -0.0165243
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.269722 electrons x Angstroem
Tr[quadrupol] -14398.436437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002128 eV
added-field ion interaction -26.405993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31349E-01 rms(broyden)= 0.31349E-01
rms(prec ) = 0.35658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
19.1738 10.5918 2.5397 2.5397 1.9251 1.9251 2.1905 1.4082 1.4082 1.0720
1.0720 0.9976 0.7139 0.7139 0.6440 0.6440 0.5711 0.5711 0.5378 0.5378
0.4418 0.0813 0.0813 0.3885 0.3746 0.3468 0.1652 0.1676 0.1676 0.1726
0.3137 0.2926 0.2926 0.1978 0.2130 0.2767 0.2651 0.2367 0.2460 0.2429
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.24414948
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402452.73468030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48483027
PAW double counting = 61712.15819456 -60090.89578345
entropy T*S EENTRO = 0.00038359
eigenvalues EBANDS = -2474.37248659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23983333 eV
energy without entropy = -417.24021692 energy(sigma->0) = -417.23996120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11438
total energy-change (2. order) :-0.3647404E-02 (-0.3796924E-04)
number of electron 674.0000010 magnetization -0.0570404
augmentation part 200.2056683 magnetization -0.0279077
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.286664 electrons x Angstroem
Tr[quadrupol] -14398.706628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002404 eV
added-field ion interaction -25.498696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27956E-01 rms(broyden)= 0.27955E-01
rms(prec ) = 0.31897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
19.4681 11.2604 2.6544 2.3197 2.3197 1.9910 1.9910 1.4396 1.4396 1.0859
1.0859 1.0095 0.7477 0.7477 0.6765 0.6254 0.6254 0.5652 0.5652 0.5427
0.0613 0.0933 0.4497 0.4269 0.3784 0.3784 0.3336 0.1727 0.1652 0.1674
0.1674 0.1976 0.2129 0.3111 0.2928 0.2928 0.2773 0.2650 0.2365 0.2460
0.2443 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.15117096
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402457.96472870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47963533
PAW double counting = 61712.20476372 -60090.94360739
entropy T*S EENTRO = 0.00041640
eigenvalues EBANDS = -2470.04669016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24348074 eV
energy without entropy = -417.24389714 energy(sigma->0) = -417.24361954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10645
total energy-change (2. order) : 0.1675743E-03 (-0.2781245E-04)
number of electron 674.0000010 magnetization -0.0684674
augmentation part 200.2032209 magnetization -0.0408276
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.302886 electrons x Angstroem
Tr[quadrupol] -14399.000431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002684 eV
added-field ion interaction -24.230588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25593E-01 rms(broyden)= 0.25592E-01
rms(prec ) = 0.29664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
19.7172 11.5874 2.7026 2.1613 2.1613 2.3551 2.3551 1.4441 1.4441 1.0946
1.0946 0.9820 0.7925 0.7925 0.6896 0.6896 0.6142 0.5590 0.5590 0.0505
0.5515 0.5111 0.0963 0.4212 0.4212 0.3887 0.3578 0.1727 0.1651 0.1674
0.1674 0.3288 0.1975 0.2130 0.3048 0.2920 0.2920 0.2730 0.2652 0.2366
0.2456 0.2443 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.41899912
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402462.97392956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47728670
PAW double counting = 61711.84034009 -60090.58103179
entropy T*S EENTRO = 0.00043004
eigenvalues EBANDS = -2466.30096686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24331316 eV
energy without entropy = -417.24374320 energy(sigma->0) = -417.24345651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) : 0.1342151E-02 (-0.2071093E-04)
number of electron 674.0000010 magnetization -0.0773531
augmentation part 200.2009243 magnetization -0.0486403
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.319022 electrons x Angstroem
Tr[quadrupol] -14399.193758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002977 eV
added-field ion interaction -24.569562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22925E-01 rms(broyden)= 0.22925E-01
rms(prec ) = 0.26129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
19.7698 12.1822 2.9500 2.3460 2.3460 2.4371 2.4371 1.6124 1.2004 1.1123
1.1123 1.0229 0.8588 0.8588 0.7230 0.7230 0.5484 0.5484 0.6059 0.0528
0.5673 0.5104 0.5104 0.0838 0.4348 0.3879 0.3705 0.3432 0.1651 0.1676
0.1676 0.1721 0.1976 0.2130 0.3128 0.2940 0.2940 0.2877 0.2739 0.2646
0.2462 0.2443 0.2376 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.07973138
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402467.35226755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47549943
PAW double counting = 61711.20396829 -60089.94534711
entropy T*S EENTRO = 0.00041594
eigenvalues EBANDS = -2461.57953049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24197101 eV
energy without entropy = -417.24238695 energy(sigma->0) = -417.24210966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9953
total energy-change (2. order) : 0.1043329E-02 (-0.1591692E-04)
number of electron 674.0000010 magnetization -0.0871992
augmentation part 200.1989430 magnetization -0.0581526
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.332333 electrons x Angstroem
Tr[quadrupol] -14399.367603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003231 eV
added-field ion interaction -24.603193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20758E-01 rms(broyden)= 0.20757E-01
rms(prec ) = 0.23559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
14.4221 10.5936 2.9724 2.4535 1.9528 1.9528 1.8272 1.7042 1.0974 1.0974
1.0031 0.9240 0.9240 0.7175 0.5738 0.5738 0.0430 0.5807 0.5182 0.5182
0.0939 0.3899 0.3899 0.3785 0.3785 0.1723 0.1670 0.1670 0.1651 0.2047
0.3286 0.3096 0.2936 0.2811 0.2687 0.2635 0.2328 0.2463 0.2463 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.04584639
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402470.98281206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47335345
PAW double counting = 61710.35086682 -60089.09074284
entropy T*S EENTRO = 0.00042597
eigenvalues EBANDS = -2457.91342451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24092768 eV
energy without entropy = -417.24135365 energy(sigma->0) = -417.24106967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9670
total energy-change (2. order) : 0.1126698E-02 (-0.1390751E-04)
number of electron 674.0000010 magnetization -0.0579493
augmentation part 200.1972263 magnetization -0.0285432
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.344161 electrons x Angstroem
Tr[quadrupol] -14399.469453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003465 eV
added-field ion interaction -25.478834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18586E-01 rms(broyden)= 0.18585E-01
rms(prec ) = 0.20887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
14.3396 10.8277 3.1628 2.4626 1.8343 1.8343 1.8196 1.8196 1.1501 1.1501
1.0068 0.9216 0.9216 0.7431 0.6140 0.6140 0.5900 0.5549 0.5549 0.0423
0.5325 0.1048 0.4060 0.3907 0.3907 0.3439 0.3318 0.1724 0.1652 0.1666
0.1666 0.2048 0.3011 0.2947 0.2733 0.2663 0.2353 0.2542 0.2472 0.2472
0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.16997157
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402473.95293012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47068512
PAW double counting = 61709.42634812 -60088.16410971
entropy T*S EENTRO = 0.00042817
eigenvalues EBANDS = -2454.06575324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23980098 eV
energy without entropy = -417.24022915 energy(sigma->0) = -417.23994370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9567
total energy-change (2. order) : 0.1008343E-02 (-0.1254316E-04)
number of electron 674.0000010 magnetization -0.0233882
augmentation part 200.1946786 magnetization -0.0016973
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.353985 electrons x Angstroem
Tr[quadrupol] -14399.618955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003666 eV
added-field ion interaction -25.149960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16148E-01 rms(broyden)= 0.16148E-01
rms(prec ) = 0.18211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
13.5676 12.3089 4.1952 2.5539 1.7184 1.7184 1.8097 1.8097 1.7434 1.4937
0.9377 0.9377 0.9173 0.8027 0.6689 0.6689 0.5966 0.5966 0.5899 0.0435
0.5240 0.0847 0.4109 0.3899 0.3899 0.1718 0.1652 0.1677 0.1677 0.2040
0.3441 0.3347 0.3081 0.2926 0.2968 0.2743 0.2660 0.2346 0.2398 0.2485
0.2485 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.49864553
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402476.99266925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47090385
PAW double counting = 61709.30756328 -60088.04354786
entropy T*S EENTRO = 0.00043208
eigenvalues EBANDS = -2451.35567938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23879264 eV
energy without entropy = -417.23922472 energy(sigma->0) = -417.23893667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) : 0.1580465E-02 (-0.3064321E-04)
number of electron 674.0000010 magnetization -0.0219150
augmentation part 200.1904912 magnetization -0.0101005
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.372147 electrons x Angstroem
Tr[quadrupol] -14399.797232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004052 eV
added-field ion interaction -26.440368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12321E-01 rms(broyden)= 0.12321E-01
rms(prec ) = 0.13928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
13.4411 12.4264 5.0327 2.5941 1.8151 1.8151 2.0434 2.0434 1.6640 1.4120
0.9464 0.9464 0.8555 0.7710 0.7362 0.7362 0.6188 0.6188 0.5856 0.0430
0.5261 0.0783 0.4562 0.3860 0.3813 0.3813 0.3473 0.3284 0.1719 0.1653
0.1675 0.1675 0.1994 0.3017 0.2962 0.2783 0.2689 0.2622 0.2362 0.2348
0.2450 0.2450 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.20785089
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402482.29532286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47078699
PAW double counting = 61708.90489862 -60087.63840073
entropy T*S EENTRO = 0.00042547
eigenvalues EBANDS = -2444.76300964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23721217 eV
energy without entropy = -417.23763764 energy(sigma->0) = -417.23735400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8705
total energy-change (2. order) : 0.2517658E-03 (-0.8882910E-05)
number of electron 674.0000010 magnetization -0.0092842
augmentation part 200.1888156 magnetization 0.0010625
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.381846 electrons x Angstroem
Tr[quadrupol] -14399.892579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004266 eV
added-field ion interaction -27.129459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10363E-01 rms(broyden)= 0.10363E-01
rms(prec ) = 0.11659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
13.0564 13.0564 5.8619 2.6580 1.8745 1.8745 2.2023 2.2023 1.5364 1.5364
0.9645 0.9645 0.9040 0.8766 0.8766 0.6120 0.6120 0.6370 0.6370 0.0423
0.5247 0.0685 0.4869 0.4011 0.3828 0.3828 0.1889 0.1717 0.1651 0.1676
0.1676 0.3425 0.3425 0.3286 0.3032 0.2960 0.2257 0.2736 0.2667 0.2372
0.2496 0.2466 0.2466 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.51854663
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402484.99063251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46877942
PAW double counting = 61708.37294688 -60087.10524579
entropy T*S EENTRO = 0.00044686
eigenvalues EBANDS = -2441.37736101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23696041 eV
energy without entropy = -417.23740727 energy(sigma->0) = -417.23710936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8751
total energy-change (2. order) : 0.6941114E-04 (-0.8804592E-05)
number of electron 674.0000010 magnetization -0.0030588
augmentation part 200.1868027 magnetization 0.0034033
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.390617 electrons x Angstroem
Tr[quadrupol] -14399.981498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004464 eV
added-field ion interaction -27.752636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82397E-02 rms(broyden)= 0.82394E-02
rms(prec ) = 0.93091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
13.3236 7.0122 7.0122 2.5417 2.2301 1.8532 1.7031 1.1153 1.1153 1.2815
1.0606 0.8573 0.8573 0.8268 0.8268 0.5656 0.5656 0.5932 0.5573 0.0462
0.0603 0.4493 0.4003 0.3794 0.1663 0.1652 0.1715 0.1878 0.2031 0.3478
0.3298 0.3046 0.2872 0.2872 0.2701 0.2651 0.2519 0.2398 0.2421 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.89517062
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402487.59503589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46732579
PAW double counting = 61708.12471066 -60086.85591133
entropy T*S EENTRO = 0.00044875
eigenvalues EBANDS = -2438.14915870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23689100 eV
energy without entropy = -417.23733974 energy(sigma->0) = -417.23704058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8892
total energy-change (2. order) : 0.6696692E-04 (-0.9746936E-05)
number of electron 674.0000010 magnetization -0.0099407
augmentation part 200.1848677 magnetization -0.0060287
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.400571 electrons x Angstroem
Tr[quadrupol] -14400.079240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004694 eV
added-field ion interaction -28.459795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59740E-02 rms(broyden)= 0.59735E-02
rms(prec ) = 0.67006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
13.5978 7.3631 7.3631 2.5734 2.2197 1.9495 1.6263 1.4019 1.1206 1.1206
1.1240 0.8559 0.8559 0.8215 0.8215 0.6016 0.6016 0.5968 0.5637 0.5637
0.0481 0.0688 0.3935 0.3718 0.3718 0.3618 0.1664 0.1652 0.1715 0.1965
0.1854 0.3249 0.3013 0.2918 0.2827 0.2628 0.2654 0.2389 0.2397 0.2472
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.18778144
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402490.41869823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46542385
PAW double counting = 61707.76418935 -60086.49469121
entropy T*S EENTRO = 0.00045550
eigenvalues EBANDS = -2434.61684383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23682403 eV
energy without entropy = -417.23727953 energy(sigma->0) = -417.23697587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6803
total energy-change (2. order) :-0.2259393E-03 (-0.1481732E-05)
number of electron 674.0000010 magnetization -0.0084633
augmentation part 200.1844918 magnetization -0.0034558
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.403015 electrons x Angstroem
Tr[quadrupol] -14400.105164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004752 eV
added-field ion interaction -28.633442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53768E-02 rms(broyden)= 0.53767E-02
rms(prec ) = 0.60760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
13.7710 7.9389 7.9389 2.7951 2.1682 2.1682 1.5869 1.5869 1.1651 1.1651
1.2248 0.8716 0.8716 0.8328 0.8328 0.7631 0.5667 0.5667 0.5858 0.5751
0.0434 0.0800 0.4007 0.4007 0.3815 0.1664 0.1651 0.1713 0.1827 0.1972
0.3486 0.3302 0.3084 0.2998 0.2960 0.2747 0.2643 0.2560 0.2388 0.2401
0.2453 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.01407746
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402491.09224963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46394933
PAW double counting = 61707.63570605 -60086.36620405
entropy T*S EENTRO = 0.00046159
eigenvalues EBANDS = -2433.76834983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23704997 eV
energy without entropy = -417.23751156 energy(sigma->0) = -417.23720383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7716
total energy-change (2. order) :-0.2926167E-03 (-0.4896951E-05)
number of electron 674.0000010 magnetization -0.0084438
augmentation part 200.1830671 magnetization -0.0044183
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.409308 electrons x Angstroem
Tr[quadrupol] -14400.040396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004901 eV
added-field ion interaction -31.522980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37622E-02 rms(broyden)= 0.37618E-02
rms(prec ) = 0.42703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
13.9041 8.3586 8.3586 3.1493 2.1837 2.1837 1.7510 1.3557 1.3557 1.3919
1.3919 0.8226 0.8226 0.8373 0.8373 0.8466 0.5972 0.5972 0.0434 0.5851
0.5665 0.5370 0.0813 0.3930 0.3802 0.3802 0.3571 0.1905 0.1831 0.1664
0.1651 0.1713 0.3238 0.2992 0.3087 0.2801 0.2697 0.2569 0.2569 0.2370
0.2418 0.2439 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.12438934
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402492.78775152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46179566
PAW double counting = 61707.51923336 -60086.24902455
entropy T*S EENTRO = 0.00046809
eigenvalues EBANDS = -2429.18201207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23734259 eV
energy without entropy = -417.23781068 energy(sigma->0) = -417.23749862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7481
total energy-change (2. order) :-0.2912475E-03 (-0.4249922E-05)
number of electron 674.0000010 magnetization -0.0038706
augmentation part 200.1817292 magnetization -0.0005268
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.414224 electrons x Angstroem
Tr[quadrupol] -14400.020897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005020 eV
added-field ion interaction -33.137477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23199E-02 rms(broyden)= 0.23192E-02
rms(prec ) = 0.26892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
13.9029 8.8640 8.8640 3.4035 2.2688 2.2688 1.8282 1.4801 1.4801 1.1887
1.1887 0.8645 0.8645 0.8506 0.8506 0.8655 0.6613 0.6613 0.0303 0.5790
0.5578 0.5578 0.0897 0.4483 0.3948 0.3829 0.3829 0.1904 0.1832 0.1651
0.1664 0.1710 0.3502 0.3232 0.3024 0.3024 0.2783 0.2328 0.2671 0.2543
0.2543 0.2434 0.2484 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.50977430
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402494.12991002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45939166
PAW double counting = 61707.35349542 -60086.08197742
entropy T*S EENTRO = 0.00047251
eigenvalues EBANDS = -2426.22443939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23763383 eV
energy without entropy = -417.23810635 energy(sigma->0) = -417.23779134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6676
total energy-change (2. order) :-0.8888132E-04 (-0.1914712E-05)
number of electron 674.0000010 magnetization 0.0017919
augmentation part 200.1807467 magnetization 0.0036747
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.416690 electrons x Angstroem
Tr[quadrupol] -14400.679642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005080 eV
added-field ion interaction -20.902355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16659E-02 rms(broyden)= 0.16652E-02
rms(prec ) = 0.22248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
11.0261 4.4378 3.2453 2.2663 2.0208 1.6537 1.4043 1.4043 1.1109 1.1109
0.9962 0.9962 0.8147 0.8147 0.0239 0.7399 0.7067 0.6110 0.5454 0.5272
0.5272 0.4164 0.4013 0.1650 0.1664 0.1739 0.1777 0.3610 0.3360 0.3198
0.3198 0.2936 0.2793 0.2730 0.2276 0.2336 0.2552 0.2458 0.2478 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.74483667
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402495.02795842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45829784
PAW double counting = 61707.26052405 -60085.98793846
entropy T*S EENTRO = 0.00047815
eigenvalues EBANDS = -2437.56152165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23772272 eV
energy without entropy = -417.23820086 energy(sigma->0) = -417.23788210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7031
total energy-change (2. order) :-0.7717889E-04 (-0.2676471E-05)
number of electron 674.0000010 magnetization 0.0018020
augmentation part 200.1794723 magnetization 0.0018116
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.421445 electrons x Angstroem
Tr[quadrupol] -14400.912134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005196 eV
added-field ion interaction -17.368606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39469E-03 rms(broyden)= 0.39097E-03
rms(prec ) = 0.46586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
11.0401 4.6270 3.2316 2.2666 2.0215 1.6908 1.4681 1.3395 1.1258 1.1258
1.0623 0.9334 0.8156 0.8156 0.7403 0.7201 0.0261 0.6098 0.5260 0.5260
0.5509 0.4176 0.4011 0.1649 0.1664 0.1736 0.1770 0.3617 0.3393 0.3300
0.3254 0.3024 0.2931 0.2239 0.2318 0.2737 0.2781 0.2550 0.2457 0.2485
0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.27846871
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402496.14228820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45708962
PAW double counting = 61707.11208443 -60085.83826707
entropy T*S EENTRO = 0.00047792
eigenvalues EBANDS = -2439.98092442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23779989 eV
energy without entropy = -417.23827781 energy(sigma->0) = -417.23795920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5101
total energy-change (2. order) : 0.1004941E-05 (-0.1809058E-06)
number of electron 674.0000010 magnetization 0.0018020
augmentation part 200.1794723 magnetization 0.0018116
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.420962 electrons x Angstroem
Tr[quadrupol] -14400.969542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005184 eV
added-field ion interaction -16.092698 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.55438874
Ewald energy TEWEN = 352504.92492579
-Hartree energ DENC = -402495.98281362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45707291
PAW double counting = 61707.14482885 -60085.87111230
entropy T*S EENTRO = 0.00047923
eigenvalues EBANDS = -2441.41620180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23779889 eV
energy without entropy = -417.23827812 energy(sigma->0) = -417.23795863
--------------------------------------------------------------------------------------------------------
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 -73.6937 2 -73.6808 3 -73.6881 4 -73.6839 5 -73.6986
6 -73.6926 7 -73.6930 8 -73.6959 9 -73.6869 10 -73.6827
11 -73.6883 12 -73.6728 13 -73.6846 14 -73.6690 15 -73.6992
16 -73.6936 17 -74.1997 18 -74.2169 19 -74.2080 20 -74.2026
21 -74.1919 22 -74.2078 23 -74.2081 24 -74.2268 25 -74.2126
26 -74.2013 27 -74.1995 28 -74.1973 29 -74.2060 30 -74.2021
31 -74.1988 32 -74.2205 33 -74.2655 34 -74.1970 35 -74.2331
36 -74.2096 37 -74.1852 38 -74.1918 39 -74.2003 40 -74.1888
41 -74.2200 42 -74.2034 43 -74.2106 44 -74.2145 45 -74.1965
46 -74.2071 47 -74.2150 48 -74.1935 49 -73.9068 50 -73.6437
51 -73.7126 52 -73.6709 53 -73.7247 54 -73.6874 55 -73.7127
56 -73.6982 57 -73.6769 58 -73.7022 59 -73.6877 60 -73.7090
61 -73.7216 62 -73.7222 63 -73.6986 64 -73.6950 65 -40.6665
66 -40.3303 67 -39.5476 68 -39.7341 69 -77.3067 70 -76.0014
71 -77.1693 72 -77.1961 73 -95.3824
E-fermi : -0.0384 XC(G=0): -5.1285 alpha+bet : -5.4077
Fermi energy: -0.0383592167
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7874 1.00000
3 -21.4486 1.00000
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327 -0.0027 0.03560
328 -0.0007 0.02316
329 0.0031 0.00305
330 0.0063 -0.01026
331 0.0082 -0.01637
332 0.0128 -0.02735
333 0.0194 -0.03466
334 0.0244 -0.03532
335 0.0357 -0.02844
336 0.0618 -0.00793
337 0.0625 -0.00755
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387 2.7033 0.00000
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392 3.6295 0.00000
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395 3.6758 0.00000
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399 4.4988 0.00000
400 4.5240 0.00000
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402 4.6348 0.00000
403 4.6463 0.00000
404 4.7473 0.00000
405 4.8440 0.00000
406 5.0476 0.00000
407 5.1800 0.00000
408 5.3710 0.00000
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410 5.5195 0.00000
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414 5.6310 0.00000
415 5.7388 0.00000
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425 6.3881 0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ 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) -37.70419
E6 (eV) : -19.9342
E8 (eV) : -17.7700
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388171.42355387476.80873************ -400.69749 -85.61129 43.75754
Hartree398464.37688397881.59373************ -252.51393 -46.50299 83.79933
E(xc) -2990.60878 -2990.95715 -3010.33260 -0.54797 -0.14932 -0.18585
Local ************************804798.77500 632.43203 131.35354 -125.11593
n-local 306.69393 308.60453 244.97946 -0.71879 -1.13530 -0.96642
augment 3336.36958 3335.65182 3451.43788 0.83394 0.06394 -0.49831
Kinetic 9848.79839 9849.99352 10184.94407 20.36277 0.33318 -1.70909
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67759 -39.62437 -26.65678 0.02405 0.01528 -0.02296
-------------------------------------------------------------------------------------
Total -66.50644 -65.77318 2.27445 -0.82539 -1.63296 -0.94169
in kB -34.45413 -34.07426 1.17830 -0.42760 -0.84597 -0.48785
external pressure = -22.45 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.140E+01 0.243E+01 0.287E+04 0.137E+01 -.241E+01 -.287E+04 0.256E-01 -.236E-01 -.109E+01 0.395E-03 0.109E-02 0.467E-02
0.495E-01 -.885E+00 0.286E+04 -.694E-01 0.852E+00 -.286E+04 0.171E-01 0.360E-01 -.107E+01 0.255E-03 0.647E-03 0.333E-02
0.127E+00 -.222E+01 0.287E+04 -.151E+00 0.220E+01 -.287E+04 0.302E-01 0.141E-01 -.105E+01 -.198E-02 0.551E-03 0.452E-02
0.503E+00 0.587E+00 0.287E+04 -.513E+00 -.538E+00 -.287E+04 0.134E-01 -.485E-01 -.101E+01 -.259E-02 0.460E-04 0.491E-02
-.100E+00 -.157E+01 0.287E+04 0.952E-01 0.156E+01 -.287E+04 0.818E-02 0.539E-02 -.100E+01 -.896E-03 -.799E-03 0.581E-02
0.807E+00 0.244E+00 0.288E+04 -.823E+00 -.189E+00 -.288E+04 0.140E-01 -.557E-01 -.107E+01 0.154E-03 -.883E-03 0.249E-02
-.239E+00 0.225E+00 0.287E+04 0.247E+00 -.279E+00 -.287E+04 -.458E-02 0.495E-01 -.107E+01 -.312E-03 0.818E-03 0.467E-02
0.224E+00 0.232E+01 0.288E+04 -.228E+00 -.232E+01 -.287E+04 -.553E-03 -.539E-02 -.100E+01 0.195E-02 -.590E-03 0.287E-02
0.634E+00 0.535E+00 0.286E+04 -.623E+00 -.549E+00 -.286E+04 -.927E-02 0.104E-01 -.994E+00 0.113E-02 -.810E-03 0.367E-02
0.137E+01 0.215E+01 0.287E+04 -.136E+01 -.215E+01 -.287E+04 -.469E-02 -.834E-02 -.101E+01 -.517E-03 -.105E-03 0.288E-02
0.309E+00 -.218E+01 0.106E+04 -.317E+00 0.219E+01 -.106E+04 0.102E-01 -.111E-01 -.363E+00 -.148E-02 0.205E-03 0.136E-01
-.262E+01 0.980E-01 0.106E+04 0.263E+01 -.596E-01 -.106E+04 -.140E-01 -.369E-01 -.415E+00 0.486E-04 0.168E-02 0.122E-01
-.290E+01 -.376E+01 0.106E+04 0.293E+01 0.376E+01 -.106E+04 -.339E-01 0.365E-02 -.401E+00 0.407E-02 -.138E-02 0.118E-01
0.323E+01 0.112E+01 0.106E+04 -.321E+01 -.110E+01 -.106E+04 -.173E-02 -.198E-01 -.349E+00 -.381E-02 0.171E-02 0.125E-01
0.365E+00 0.959E+00 0.105E+04 -.348E+00 -.958E+00 -.105E+04 -.202E-01 0.465E-02 -.374E+00 0.244E-02 -.291E-02 0.125E-01
0.371E+01 0.445E+01 0.105E+04 -.355E+01 -.439E+01 -.105E+04 -.159E+00 -.492E-01 -.573E+00 -.174E-03 -.779E-03 0.117E-01
-.550E+00 -.262E+01 0.106E+04 0.584E+00 0.265E+01 -.106E+04 -.334E-01 -.217E-01 -.353E+00 0.161E-02 -.280E-03 0.119E-01
-.570E+00 0.229E+01 0.105E+04 0.656E+00 -.226E+01 -.105E+04 -.760E-01 -.300E-01 -.495E+00 -.190E-02 0.219E-02 0.126E-01
-.376E+01 -.406E+00 0.108E+04 0.375E+01 0.417E+00 -.108E+04 0.181E-01 0.454E-02 -.363E+00 0.387E-02 -.627E-03 0.106E-01
-.478E+00 -.594E+01 0.108E+04 0.459E+00 0.589E+01 -.108E+04 0.247E-01 0.603E-01 -.356E+00 0.169E-02 -.111E-03 0.113E-01
0.332E+01 0.107E+01 0.108E+04 -.335E+01 -.109E+01 -.108E+04 0.184E-01 0.272E-01 -.273E+00 -.111E-03 -.598E-03 0.110E-01
0.275E+01 -.405E+01 0.107E+04 -.279E+01 0.401E+01 -.107E+04 0.449E-01 0.367E-01 -.339E+00 -.427E-02 0.140E-02 0.132E-01
-.359E+01 0.400E+01 0.106E+04 0.353E+01 -.401E+01 -.106E+04 0.649E-01 0.121E-01 -.410E+00 0.306E-05 0.829E-03 0.123E-01
0.334E+00 0.808E+00 0.105E+04 -.377E+00 -.828E+00 -.105E+04 0.525E-01 0.239E-01 -.418E+00 -.173E-02 -.901E-03 0.139E-01
0.110E+01 0.651E+01 0.106E+04 -.115E+01 -.653E+01 -.106E+04 0.454E-01 0.231E-01 -.378E+00 0.206E-02 -.228E-02 0.115E-01
-.356E+00 -.273E+01 0.106E+04 0.338E+00 0.269E+01 -.106E+04 0.238E-01 0.452E-01 -.450E+00 -.232E-02 0.178E-02 0.132E-01
0.134E+02 0.178E+02 -.765E+03 -.131E+02 -.176E+02 0.765E+03 -.239E+00 -.105E+00 -.105E+00 0.508E-03 -.134E-02 0.139E-01
0.139E+02 -.611E+01 -.739E+03 -.139E+02 0.609E+01 0.738E+03 0.551E-01 0.267E-01 0.356E+00 -.353E-02 0.158E-02 0.143E-01
0.875E+01 0.841E+01 -.786E+03 -.869E+01 -.840E+01 0.786E+03 -.285E-01 0.130E-01 0.278E+00 -.219E-02 0.149E-02 0.130E-01
0.220E+01 -.531E+01 -.774E+03 -.222E+01 0.530E+01 0.774E+03 0.240E-01 0.191E-01 0.395E+00 -.119E-02 0.198E-02 0.118E-01
0.181E+01 0.147E+02 -.784E+03 -.183E+01 -.147E+02 0.784E+03 0.243E-01 0.448E-01 0.343E+00 0.175E-02 -.294E-02 0.124E-01
-.407E+01 -.446E+01 -.788E+03 0.408E+01 0.447E+01 0.788E+03 -.604E-02 0.739E-02 0.396E+00 0.300E-02 -.142E-02 0.113E-01
0.248E+01 0.648E+01 -.790E+03 -.250E+01 -.651E+01 0.789E+03 0.133E-01 0.422E-01 0.388E+00 0.173E-02 -.127E-02 0.126E-01
0.674E+01 -.519E+01 -.777E+03 -.672E+01 0.525E+01 0.777E+03 -.119E-01 -.634E-01 0.432E+00 -.255E-02 0.509E-03 0.126E-01
-.152E+02 -.920E+01 -.745E+03 0.151E+02 0.919E+01 0.745E+03 0.507E-02 0.242E-01 0.279E+00 0.342E-02 0.433E-04 0.116E-01
-.924E+01 0.133E+02 -.738E+03 0.928E+01 -.134E+02 0.738E+03 -.572E-01 0.820E-01 0.328E+00 0.202E-02 -.153E-02 0.128E-01
-.184E+01 -.104E+02 -.710E+03 0.189E+01 0.105E+02 0.710E+03 -.475E-01 -.339E-01 0.328E+00 0.134E-02 -.464E-03 0.141E-01
-.952E+01 0.484E+01 -.767E+03 0.957E+01 -.499E+01 0.766E+03 -.528E-01 0.177E+00 0.464E+00 -.344E-03 0.129E-02 0.120E-01
-.677E+01 -.141E+02 -.752E+03 0.672E+01 0.142E+02 0.752E+03 0.518E-01 -.139E+00 0.538E+00 0.253E-02 -.394E-03 0.128E-01
-.139E+01 -.365E+00 -.793E+03 0.140E+01 0.377E+00 0.792E+03 -.181E-02 -.927E-02 0.310E+00 -.161E-02 0.140E-02 0.129E-01
0.393E+01 -.160E+02 -.756E+03 -.395E+01 0.161E+02 0.755E+03 0.251E-01 -.868E-01 0.456E+00 -.298E-02 0.147E-02 0.142E-01
-.305E+01 0.715E+01 -.786E+03 0.306E+01 -.715E+01 0.786E+03 -.291E-02 0.153E-01 0.351E+00 -.188E-02 -.361E-03 0.128E-01
0.133E+02 0.508E+02 -.237E+04 -.142E+02 -.517E+02 0.237E+04 0.902E+00 0.833E+00 0.289E+01 0.343E-03 -.642E-03 0.377E-02
0.228E+02 0.611E+02 -.261E+04 -.229E+02 -.615E+02 0.261E+04 0.115E+00 0.405E+00 0.927E+00 0.156E-02 -.588E-03 0.231E-02
0.654E+02 0.484E+02 -.252E+04 -.661E+02 -.490E+02 0.252E+04 0.712E+00 0.552E+00 0.228E+01 -.683E-03 0.125E-02 0.338E-02
-.183E+02 0.648E+02 -.258E+04 0.184E+02 -.651E+02 0.258E+04 -.495E-01 0.275E+00 0.784E+00 0.227E-03 -.126E-02 0.155E-02
0.192E+02 -.774E+02 -.246E+04 -.191E+02 0.782E+02 0.246E+04 -.608E-01 -.737E+00 0.127E+01 -.178E-02 0.373E-03 0.453E-02
0.771E+01 -.211E+02 -.263E+04 -.778E+01 0.212E+02 0.263E+04 0.857E-01 -.187E-01 0.818E+00 -.188E-02 -.244E-03 0.169E-02
0.459E+02 -.327E+02 -.258E+04 -.461E+02 0.330E+02 0.258E+04 0.286E+00 -.217E+00 0.105E+01 -.911E-03 0.110E-02 0.183E-02
0.561E+01 0.909E+01 -.265E+04 -.562E+01 -.912E+01 0.264E+04 0.132E-01 0.403E-01 0.920E+00 0.130E-02 -.984E-03 0.333E-03
0.157E+02 0.223E+02 -.265E+04 -.158E+02 -.224E+02 0.265E+04 0.393E-01 0.125E+00 0.911E+00 -.373E-03 0.843E-03 0.243E-02
0.674E+01 0.103E+02 -.262E+04 -.675E+01 -.104E+02 0.262E+04 0.152E-01 0.359E-01 0.944E+00 -.398E-03 0.161E-02 0.161E-02
-.208E+02 0.196E+02 -.264E+04 0.208E+02 -.197E+02 0.264E+04 -.520E-02 0.116E+00 0.852E+00 -.140E-02 0.187E-03 0.164E-02
-.716E+02 0.177E+02 -.251E+04 0.723E+02 -.178E+02 0.251E+04 -.770E+00 0.196E+00 0.830E+00 0.778E-03 -.489E-04 0.204E-02
-.863E+01 -.136E+02 -.264E+04 0.872E+01 0.137E+02 0.264E+04 -.851E-01 -.110E+00 0.861E+00 0.190E-02 -.100E-02 0.192E-02
-.398E+02 -.765E+02 -.248E+04 0.402E+02 0.772E+02 0.248E+04 -.442E+00 -.656E+00 0.252E+00 0.117E-02 -.605E-03 0.360E-02
-.458E+01 -.413E+02 -.263E+04 0.459E+01 0.414E+02 0.263E+04 -.872E-04 -.113E+00 0.821E+00 -.130E-02 -.572E-04 0.307E-02
-.280E+02 -.275E+02 -.263E+04 0.280E+02 0.276E+02 0.262E+04 -.374E-01 -.353E-01 0.873E+00 0.157E-02 0.980E-04 0.864E-03
-.678E+02 0.623E+02 -.303E+03 0.736E+02 -.677E+02 0.305E+03 -.583E+01 0.533E+01 -.179E+01 -.135E-03 0.189E-03 -.110E-02
-.490E+02 -.789E+02 -.293E+03 0.524E+02 0.851E+02 0.292E+03 -.366E+01 -.633E+01 0.135E+01 -.142E-03 -.150E-03 -.750E-03
-.459E+02 0.201E+02 -.300E+03 0.535E+02 -.223E+02 0.300E+03 -.771E+01 0.230E+01 -.111E-01 -.262E-03 0.133E-03 -.925E-03
0.164E+02 -.939E+02 -.304E+03 -.166E+02 0.102E+03 0.304E+03 0.661E-01 -.810E+01 0.457E+00 -.389E-04 -.276E-03 -.901E-03
0.135E+01 -.336E+00 -.177E+04 -.408E+02 -.305E+01 0.178E+04 0.394E+02 0.341E+01 -.302E+01 -.781E-03 0.621E-03 -.601E-02
0.168E+03 0.127E+02 -.184E+04 -.204E+03 -.403E+02 0.184E+04 0.366E+02 0.274E+02 -.456E+01 -.596E-03 0.408E-03 -.543E-02
-.298E+03 0.639E+02 -.153E+04 0.343E+03 -.651E+02 0.151E+04 -.450E+02 0.896E+00 0.179E+02 0.219E-02 0.319E-03 -.733E-02
0.148E+03 -.219E+03 -.154E+04 -.176E+03 0.262E+03 0.154E+04 0.275E+02 -.423E+02 0.213E+01 -.196E-02 0.247E-02 -.590E-02
0.692E+02 0.229E+03 -.161E+04 -.725E+02 -.234E+03 0.161E+04 0.375E+01 0.561E+01 -.317E+01 -.359E-03 0.517E-03 -.510E-02
-----------------------------------------------------------------------------------------------
-.457E+02 0.111E+02 -.958E+01 0.384E-12 -.114E-12 -.205E-10 0.457E+02 -.111E+02 0.911E+01 -.200E-02 0.425E-02 0.470E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00579 6.36804 0.01785 0.004677 -0.001871 -0.012496
9.62146 8.76738 0.01139 0.002013 -0.001934 -0.001911
8.23658 6.36812 0.01505 -0.006129 -0.004459 -0.037155
6.84780 8.76929 0.01625 -0.004455 -0.003180 -0.023548
12.39195 3.96575 0.02070 0.005849 -0.009576 -0.018942
11.00879 1.56389 0.02730 -0.003869 -0.004841 -0.014242
9.62223 3.96528 0.01850 -0.000515 -0.006878 -0.028445
2.69494 1.56771 0.02545 -0.002665 0.003364 -0.013480
15.16192 8.76746 0.01919 0.003800 -0.000524 -0.015515
13.77442 6.36759 0.01346 0.001340 0.000336 -0.012410
12.39106 8.76571 0.01748 0.002315 -0.004682 -0.000126
5.46071 6.36792 0.00879 -0.001707 -0.001712 -0.025775
8.23403 1.56132 0.02312 0.002551 -0.003986 -0.012702
6.84970 3.96355 0.01375 -0.002674 -0.003350 -0.017543
5.46272 1.56469 0.02894 0.003224 -0.003842 0.004163
4.07645 3.96370 0.02258 -0.000429 -0.001985 -0.014961
12.39262 7.16368 2.31632 0.000908 -0.001411 0.008021
11.01187 4.76164 2.31205 0.001930 0.003366 -0.018886
9.62500 7.16656 2.31007 -0.001979 0.009714 -0.015026
13.77995 4.76318 2.31176 0.015544 0.004770 0.009589
11.00956 9.56281 2.31967 -0.000791 0.002927 0.011052
4.09045 2.36873 2.33716 0.002652 0.014186 0.007809
8.24162 9.57239 2.30854 0.002723 0.008313 0.000158
12.40568 2.36511 2.32398 0.007451 0.005571 -0.005467
8.23895 4.76025 2.30164 0.009855 0.014592 -0.030958
6.84881 7.16603 2.29622 0.008011 0.011471 -0.021001
5.46615 4.76104 2.30314 -0.003923 0.008768 0.013276
15.16206 7.16302 2.30426 0.005865 0.000776 -0.000635
9.62376 2.36007 2.31427 0.008620 0.001510 -0.024823
13.77650 9.56433 2.32160 0.007390 0.003107 -0.009140
6.85014 2.36391 2.32211 -0.003817 0.002097 -0.005756
16.55215 9.56739 2.31963 0.003993 0.005126 -0.012282
5.47447 3.16785 4.59680 0.031508 0.037050 0.010673
4.07475 5.56184 4.55177 0.024105 0.007500 -0.008227
2.70220 3.16221 4.59277 0.030317 0.019095 -0.004511
12.39278 5.55639 4.57250 0.003153 0.009219 -0.028638
6.84711 0.76002 4.58727 0.007586 0.015667 -0.026505
11.00818 7.96326 4.58080 0.008648 0.019836 -0.036013
4.08177 0.76659 4.58677 0.001572 0.008585 -0.024120
13.78108 7.96977 4.57103 0.007844 -0.003555 -0.018199
9.63383 5.56124 4.55519 0.003101 0.014782 -0.059665
8.24810 3.15373 4.55603 -0.014356 0.029691 -0.030341
6.86046 5.57156 4.53175 0.004762 -0.008737 0.003891
11.02460 3.14619 4.56604 -0.002465 0.027362 -0.048609
8.23569 7.98922 4.54663 0.004595 0.002824 -0.040531
1.31341 0.76900 4.58582 0.010650 0.003648 -0.031536
5.46575 7.97920 4.55483 0.002800 -0.004744 -0.030826
9.62598 0.76231 4.58366 0.005728 0.011599 -0.041373
6.84400 3.96021 6.81394 0.034467 -0.003052 0.046123
5.45768 1.54875 6.89432 0.009093 0.010159 0.003098
4.05244 3.97762 6.88036 0.039999 0.020442 0.070752
8.23891 1.55232 6.87314 0.023858 0.022785 -0.008596
5.46947 6.39508 6.79239 0.027686 0.002039 0.039763
15.16362 8.76727 6.88448 0.015403 0.015944 -0.018125
13.76784 6.37601 6.84646 0.013021 0.014593 0.029496
12.39400 8.76351 6.88778 0.006670 0.016890 -0.006071
2.69103 1.55973 6.89641 0.015098 0.013733 -0.004389
12.39317 3.96081 6.88398 0.011103 0.020870 -0.019806
11.01123 1.55666 6.89088 0.002410 0.020428 -0.020028
9.66234 3.95884 6.81936 -0.002148 0.025189 -0.018431
9.62836 8.77494 6.88311 -0.000257 0.003176 -0.026061
8.27123 6.41075 6.79493 -0.007895 -0.015932 0.031854
6.85576 8.77520 6.87749 0.007406 -0.001068 -0.036857
11.01590 6.36721 6.88185 0.005774 0.015554 -0.040532
8.23389 3.84715 9.25595 -0.056070 -0.046737 -0.108794
8.02199 5.32592 8.85472 -0.300375 -0.115852 -0.054754
5.56056 4.76776 9.42035 -0.104382 0.062045 0.015568
4.63164 5.99921 9.36084 -0.104337 -0.041010 -0.040600
7.51507 4.48460 9.04360 -0.064814 0.019957 0.081400
4.61031 5.02204 9.42117 0.105821 -0.170883 0.115631
8.75380 3.85945 11.25417 -0.266379 -0.289876 0.490661
6.65630 5.09085 11.75769 -0.059972 -0.102865 0.234052
7.41246 3.85853 11.83644 0.451510 0.267886 -0.001667
-----------------------------------------------------------------------------------
total drift: -0.000206 0.000468 -0.003755
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9419897271 eV
energy without entropy= -454.9424689599 energy(sigma->0) = -454.94214947
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.215 7.202 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.204 7.792
15 0.375 0.215 7.201 7.791
16 0.376 0.214 7.201 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.197 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.836
25 0.366 0.275 7.197 7.838
26 0.366 0.274 7.199 7.838
27 0.365 0.274 7.199 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.274 7.198 7.837
30 0.365 0.272 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.367 0.277 7.187 7.831
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.200 7.836
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.275 7.198 7.840
42 0.367 0.275 7.199 7.841
43 0.367 0.275 7.200 7.843
44 0.367 0.275 7.199 7.841
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.198 7.839
48 0.365 0.273 7.199 7.838
49 0.360 0.229 7.197 7.787
50 0.374 0.212 7.210 7.795
51 0.362 0.212 7.206 7.779
52 0.375 0.214 7.209 7.798
53 0.376 0.219 7.217 7.812
54 0.375 0.215 7.203 7.793
55 0.377 0.217 7.206 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.216 7.202 7.794
59 0.375 0.215 7.203 7.793
60 0.378 0.218 7.217 7.813
61 0.377 0.218 7.199 7.794
62 0.384 0.224 7.220 7.827
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.203 7.795
65 1.156 0.636 0.354 2.147
66 1.140 0.632 0.340 2.113
67 1.167 0.647 0.347 2.162
68 1.176 0.630 0.349 2.155
69 0.148 0.639 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.622 0.000 0.778
72 0.156 0.621 0.000 0.777
73 0.521 0.699 0.107 1.327
--------------------------------------------------
tot 29.47 21.41 462.37 513.24
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): 6386.753
User time (sec): 5152.757
System time (sec): 1233.996
Elapsed time (sec): 6390.952
Maximum memory used (kb): 216724.
Average memory used (kb): N/A
Minor page faults: 211610
Major page faults: 0
Voluntary context switches: 2972