./iterations/neb1_max2_image05_iter9_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 2024.09.27 04:36:52
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 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 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 2 2.77 4 2.77 16 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80
23 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.80 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80
28 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 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 25 2.78 26 2.78
18 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 22 2.77 38 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 21 2.77 24 2.77 20 2.77
39 2.78 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 29 2.77 22 2.77 20 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 42 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.80 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 31 2.77 32 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 21 2.77 22 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78
47 2.78 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 51 2.78 27 2.78
49 2.78 42 2.78 35 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.81
35 0.077 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 35 2.77 20 2.77 55 2.77 34 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.78
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.78
22 2.78 50 2.80 57 2.80 61 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 62 2.77 19 2.77 38 2.77 44 2.78
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 49 2.80 53 2.80
44 0.829 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 46 2.76 23 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 53 2.78 32 2.78 46 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.76 46 2.77 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.409 0.236- 66 2.69 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80
51 2.80 62 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.79
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 55 2.79 63 2.79 51 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.911 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.160 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.81
59 0.911 0.161 0.237- 57 2.77 60 2.77 52 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.75 66 2.76 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81
45 2.81
62 0.412 0.663 0.235- 66 2.23 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.79 47 2.80 46 2.80
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.576 0.362 0.329- 71 1.03 66 1.99
66 0.458 0.551 0.302- 69 1.08 65 1.99 62 2.23 49 2.69 60 2.76
67 0.245 0.506 0.331- 70 1.00 68 1.58
68 0.103 0.649 0.331- 70 0.98 67 1.58
69 0.426 0.562 0.338- 66 1.08
70 0.152 0.557 0.316- 68 0.98 67 1.00
71 0.602 0.347 0.364- 65 1.03
72 0.333 0.466 0.390-
73 0.465 0.474 0.388-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660662330 0.663022420 0.000730740
0.410894400 0.913070460 0.000576210
0.410872840 0.663125160 0.000835240
0.160721090 0.913061990 0.001070180
0.910581650 0.412906900 0.000750930
0.911000490 0.162693660 0.001093680
0.660920370 0.412934080 0.000897140
0.160894770 0.162894810 0.000662010
0.910755080 0.913034170 0.001217360
0.910438090 0.663220480 0.000636280
0.660618960 0.913010510 0.000819970
0.160726110 0.663119570 0.000709690
0.660915920 0.162746060 0.000969300
0.411085370 0.412819110 0.000809830
0.410964630 0.162777780 0.000866510
0.160827190 0.412853710 0.000565270
0.744246370 0.745793440 0.079800950
0.744560330 0.495394390 0.079891500
0.494350110 0.746085680 0.079743420
0.994223500 0.495661070 0.079366080
0.494469990 0.995683450 0.079994990
0.244561230 0.245697730 0.079710450
0.244564140 0.996045700 0.079746300
0.994815690 0.245193230 0.079890660
0.494510220 0.495693840 0.079753530
0.244217120 0.745682680 0.079853880
0.244454860 0.495460380 0.079456600
0.994519240 0.745521930 0.079898360
0.744929060 0.245117300 0.080004070
0.744316860 0.995607600 0.080153760
0.494575620 0.245537590 0.079950620
0.994921080 0.994792120 0.080529850
0.328472900 0.327870220 0.157338940
0.077758650 0.577925050 0.156770920
0.077434000 0.327889060 0.157185790
0.827768480 0.577869260 0.157269810
0.578139340 0.078524620 0.157915130
0.577913420 0.828437120 0.157739830
0.327728620 0.078752950 0.157706540
0.827635170 0.829041430 0.157618830
0.578537750 0.578066940 0.157345740
0.579296610 0.327884620 0.157454820
0.327932950 0.578258070 0.157048120
0.828576310 0.327337840 0.157779460
0.327268800 0.829806080 0.157240320
0.077813590 0.078150490 0.157949620
0.078580850 0.827262400 0.158445660
0.828478780 0.077921100 0.158134520
0.413037870 0.409231870 0.235676660
0.411675310 0.160209490 0.236956170
0.160370260 0.408984710 0.235078610
0.661894060 0.160595690 0.237231510
0.161693470 0.659903870 0.236399080
0.910866380 0.911241620 0.237366050
0.909355910 0.661646230 0.235439600
0.661064620 0.911391360 0.237073540
0.161100520 0.160396400 0.236934670
0.910679980 0.410880340 0.236736970
0.911351340 0.160834850 0.237378080
0.662223450 0.410827660 0.237026070
0.411303100 0.911552580 0.236907500
0.411969750 0.662681210 0.235204300
0.161513850 0.911559720 0.237200690
0.661242830 0.661430240 0.236864250
0.576384870 0.361876420 0.329173050
0.458304050 0.550784160 0.302332570
0.244885330 0.506316220 0.331172400
0.102818240 0.649210600 0.330796490
0.426154070 0.562399020 0.337953160
0.151570470 0.557429120 0.315726200
0.602244490 0.347436970 0.363624040
0.333301490 0.466449360 0.389676080
0.464707520 0.473793490 0.387954250
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66066233 0.66302242 0.00073074
0.41089440 0.91307046 0.00057621
0.41087284 0.66312516 0.00083524
0.16072109 0.91306199 0.00107018
0.91058165 0.41290690 0.00075093
0.91100049 0.16269366 0.00109368
0.66092037 0.41293408 0.00089714
0.16089477 0.16289481 0.00066201
0.91075508 0.91303417 0.00121736
0.91043809 0.66322048 0.00063628
0.66061896 0.91301051 0.00081997
0.16072611 0.66311957 0.00070969
0.66091592 0.16274606 0.00096930
0.41108537 0.41281911 0.00080983
0.41096463 0.16277778 0.00086651
0.16082719 0.41285371 0.00056527
0.74424637 0.74579344 0.07980095
0.74456033 0.49539439 0.07989150
0.49435011 0.74608568 0.07974342
0.99422350 0.49566107 0.07936608
0.49446999 0.99568345 0.07999499
0.24456123 0.24569773 0.07971045
0.24456414 0.99604570 0.07974630
0.99481569 0.24519323 0.07989066
0.49451022 0.49569384 0.07975353
0.24421712 0.74568268 0.07985388
0.24445486 0.49546038 0.07945660
0.99451924 0.74552193 0.07989836
0.74492906 0.24511730 0.08000407
0.74431686 0.99560760 0.08015376
0.49457562 0.24553759 0.07995062
0.99492108 0.99479212 0.08052985
0.32847290 0.32787022 0.15733894
0.07775865 0.57792505 0.15677092
0.07743400 0.32788906 0.15718579
0.82776848 0.57786926 0.15726981
0.57813934 0.07852462 0.15791513
0.57791342 0.82843712 0.15773983
0.32772862 0.07875295 0.15770654
0.82763517 0.82904143 0.15761883
0.57853775 0.57806694 0.15734574
0.57929661 0.32788462 0.15745482
0.32793295 0.57825807 0.15704812
0.82857631 0.32733784 0.15777946
0.32726880 0.82980608 0.15724032
0.07781359 0.07815049 0.15794962
0.07858085 0.82726240 0.15844566
0.82847878 0.07792110 0.15813452
0.41303787 0.40923187 0.23567666
0.41167531 0.16020949 0.23695617
0.16037026 0.40898471 0.23507861
0.66189406 0.16059569 0.23723151
0.16169347 0.65990387 0.23639908
0.91086638 0.91124162 0.23736605
0.90935591 0.66164623 0.23543960
0.66106462 0.91139136 0.23707354
0.16110052 0.16039640 0.23693467
0.91067998 0.41088034 0.23673697
0.91135134 0.16083485 0.23737808
0.66222345 0.41082766 0.23702607
0.41130310 0.91155258 0.23690750
0.41196975 0.66268121 0.23520430
0.16151385 0.91155972 0.23720069
0.66124283 0.66143024 0.23686425
0.57638487 0.36187642 0.32917305
0.45830405 0.55078416 0.30233257
0.24488533 0.50631622 0.33117240
0.10281824 0.64921060 0.33079649
0.42615407 0.56239902 0.33795316
0.15157047 0.55742912 0.31572620
0.60224449 0.34743697 0.36362404
0.33330149 0.46644936 0.38967608
0.46470752 0.47379349 0.38795425
position of ions in cartesian coordinates (Angst):
11.00012738 6.36603380 0.02122976
9.61710418 8.76687912 0.01674029
8.23130612 6.36702026 0.02426574
6.84341105 8.76679780 0.03109131
12.38445497 3.96454057 0.02181633
11.00205427 1.56210907 0.03177404
9.61663629 3.96480154 0.02606408
2.68682311 1.56404042 0.01923299
15.15880779 8.76653068 0.03536724
13.77046390 6.36793548 0.01848547
12.38544278 8.76630351 0.02382211
5.45792364 6.36696659 0.02061821
8.22968242 1.56261219 0.02816050
6.84610359 3.96369765 0.02352752
5.45867359 1.56291676 0.02517421
4.07170827 3.96402986 0.01642246
12.38565211 7.16076275 2.31841011
11.00105858 4.75654719 2.32104080
9.61669758 7.16356870 2.31673872
13.77052722 4.75910773 2.30577608
11.00165918 9.56009074 2.32404744
4.07343845 2.35907566 2.31578086
8.23298642 9.56356890 2.31682239
12.38863707 2.35423169 2.32101640
8.23043830 4.75942237 2.31703244
6.84126441 7.15969928 2.31994785
5.45680565 4.75718080 2.30840591
15.15889699 7.15815584 2.32124010
9.61774837 2.35350264 2.32431123
13.77126568 9.55936246 2.32866009
6.84443497 2.35753807 2.32275838
16.54516874 9.55153260 2.33958641
5.45927765 3.14805780 4.57107577
4.06580033 5.54896832 4.55457341
2.67613921 3.14823870 4.56662639
12.38077416 5.54843265 4.56906737
6.84506959 0.75395699 4.58781547
10.99966655 7.95426904 4.58272259
4.07005701 0.75614930 4.58175543
13.77165628 7.96007134 4.57920724
9.61867410 5.55033068 4.57127332
8.24021457 3.14819606 4.57444236
6.84130356 5.55216582 4.56262674
11.00092234 3.14294614 4.58387393
8.22838377 7.96741316 4.56821062
1.29593466 0.75036476 4.58881749
5.45710487 7.94298992 4.60322865
9.61721205 0.74816227 4.59418928
6.84786508 3.92925463 6.84697551
5.45231565 1.53825723 6.88414836
4.04519473 3.92688152 6.82960071
8.22860649 1.54196534 6.89214765
5.45082260 6.33609093 6.86796355
15.15010485 8.74931945 6.89605636
13.74973910 6.35282026 6.84008835
12.38140809 8.75075718 6.88755824
2.67525443 1.54005185 6.88352374
12.37431101 3.94508248 6.87778007
10.99563989 1.54426164 6.89640587
9.61940657 3.94457667 6.88617913
9.61322110 8.75230514 6.88273438
8.24100643 6.36275766 6.83325231
6.84387254 8.75237370 6.89125226
10.99773716 6.35074643 6.88147786
8.39636422 3.47456956 9.56327119
8.13441454 5.28837408 8.78349049
5.52175702 4.86141354 9.62135713
4.73880128 6.23341911 9.61043603
7.84235735 5.39989458 9.81835456
4.77052637 5.35217590 9.17260776
8.60302285 3.33592866 10.56415555
6.28101814 4.47863044 11.32103016
7.77861531 4.54914537 11.27100685
--------------------------------------------------------------------------------------------------------
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 4612 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4223958E+04 (-0.2538320E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14343.799518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007305 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963208
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -404358.52672081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63260660
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00142691
eigenvalues EBANDS = 2478.31198784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.95767488 eV
energy without entropy = 4223.95910179 energy(sigma->0) = 4223.95815051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4327311E+04 (-0.3922688E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14343.799518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007305 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963208
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -404358.52672081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63260660
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00244054
eigenvalues EBANDS = -1849.00272855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.35317405 eV
energy without entropy = -103.35561460 energy(sigma->0) = -103.35398757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3228792E+03 (-0.3022004E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14343.799518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007305 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963208
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -404358.52672081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63260660
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00637423
eigenvalues EBANDS = -2171.88584343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.23235525 eV
energy without entropy = -426.23872948 energy(sigma->0) = -426.23447999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.8563197E+01 (-0.8457555E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14343.799518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007305 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963208
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -404358.52672081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63260660
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00904929
eigenvalues EBANDS = -2180.45171549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79555224 eV
energy without entropy = -434.80460154 energy(sigma->0) = -434.79856867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.2853593E+00 (-0.2845321E+00)
number of electron 674.0000010 magnetization 69.7818356
augmentation part 188.6417502 magnetization 54.6349691
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14343.799518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98430E+01 rms(broyden)= 0.98426E+01
rms(prec ) = 0.99127E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963208
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -404358.52672081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63260660
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00917991
eigenvalues EBANDS = -2180.73720539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08091153 eV
energy without entropy = -435.09009144 energy(sigma->0) = -435.08397150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.5748130E+02 (-0.1154634E+02)
number of electron 674.0000010 magnetization 66.5949999
augmentation part 198.5658041 magnetization 48.1686236
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.215238 electrons x Angstroem
Tr[quadrupol] -14334.250239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001355 eV
added-field ion interaction 1.825449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67915E+01 rms(broyden)= 0.67913E+01
rms(prec ) = 0.70275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
1.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47642091
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403616.83887092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.92507327
PAW double counting = 51976.64622082 -50267.85896355
entropy T*S EENTRO = 0.00016215
eigenvalues EBANDS = -2784.97933088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.59961584 eV
energy without entropy = -377.59977799 energy(sigma->0) = -377.59966989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.1670592E+03 (-0.1965120E+02)
number of electron 674.0000010 magnetization 64.0582731
augmentation part 192.6323885 magnetization 50.4456800
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.873753 electrons x Angstroem
Tr[quadrupol] -14353.873299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.241606 eV
added-field ion interaction -50.095229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97826E+01 rms(broyden)= 0.97824E+01
rms(prec ) = 0.11701E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8379
1.3613 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.31549218
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -404376.74154674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.66120246
PAW double counting = 56798.28450877 -55133.34951665
entropy T*S EENTRO = -0.00434267
eigenvalues EBANDS = -2082.85427693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -544.65880722 eV
energy without entropy = -544.65446456 energy(sigma->0) = -544.65735967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) : 0.4896055E+02 (-0.9752049E+01)
number of electron 674.0000011 magnetization 62.6201822
augmentation part 198.6655682 magnetization 47.6713861
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 3.035589 electrons x Angstroem
Tr[quadrupol] -14352.055921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.269584 eV
added-field ion interaction 89.144731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83336E+01 rms(broyden)= 0.83323E+01
rms(prec ) = 0.10457E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7431
1.5909 0.4395 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.52747400
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403961.94017290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37518622
PAW double counting = 59575.94057764 -57943.24737579
entropy T*S EENTRO = -0.00123448
eigenvalues EBANDS = -2558.38238676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.69825970 eV
energy without entropy = -495.69702522 energy(sigma->0) = -495.69784821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) : 0.8834829E+02 (-0.4167470E+01)
number of electron 674.0000010 magnetization 60.3359350
augmentation part 201.1639596 magnetization 49.1502842
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.538581 electrons x Angstroem
Tr[quadrupol] -14340.732676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.069255 eV
added-field ion interaction -49.773340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49492E+01 rms(broyden)= 0.49475E+01
rms(prec ) = 0.68677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7876
1.9444 0.7319 0.3395 0.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.80973204
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403755.31437174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.31439270
PAW double counting = 60691.67383725 -59071.38764891
entropy T*S EENTRO = -0.03419595
eigenvalues EBANDS = -2526.44138992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.34997216 eV
energy without entropy = -407.31577621 energy(sigma->0) = -407.33857351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.1822025E+02 (-0.5473380E+01)
number of electron 674.0000011 magnetization 58.0871344
augmentation part 199.5285219 magnetization 43.1990231
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.424144 electrons x Angstroem
Tr[quadrupol] -14356.839817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.059336 eV
added-field ion interaction 58.818672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57496E+01 rms(broyden)= 0.57493E+01
rms(prec ) = 0.73018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7480
2.1838 0.8226 0.3480 0.2697 0.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.41166382
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -404062.33061902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.74123639
PAW double counting = 61465.57307937 -59849.18722771
entropy T*S EENTRO = -0.00432531
eigenvalues EBANDS = -2340.80370079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.57022088 eV
energy without entropy = -425.56589557 energy(sigma->0) = -425.56877911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9633
total energy-change (2. order) : 0.4040505E+02 (-0.1024144E+01)
number of electron 674.0000011 magnetization 57.4156620
augmentation part 200.4000261 magnetization 43.0355819
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.182082 electrons x Angstroem
Tr[quadrupol] -14353.862901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000970 eV
added-field ion interaction 3.174048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36517E+01 rms(broyden)= 0.36516E+01
rms(prec ) = 0.42547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6909
1.9288 0.7733 0.7733 0.2752 0.2752 0.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.82540534
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -404080.80778901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.54214871
PAW double counting = 62112.87421049 -60502.13701818
entropy T*S EENTRO = 0.00549374
eigenvalues EBANDS = -2224.49729473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.16517128 eV
energy without entropy = -385.17066502 energy(sigma->0) = -385.16700253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10220
total energy-change (2. order) : 0.7196903E+01 (-0.7124074E+00)
number of electron 674.0000011 magnetization 56.3840599
augmentation part 200.9134301 magnetization 40.9568641
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.401396 electrons x Angstroem
Tr[quadrupol] -14349.494837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004714 eV
added-field ion interaction -1.386208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29783E+01 rms(broyden)= 0.29783E+01
rms(prec ) = 0.38271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
1.8539 0.8345 0.8345 0.3589 0.2786 0.2786 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.26140552
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403976.21333691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.54744245
PAW double counting = 61574.52863025 -59955.95473670
entropy T*S EENTRO = -0.00043372
eigenvalues EBANDS = -2327.16691171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.96826847 eV
energy without entropy = -377.96783474 energy(sigma->0) = -377.96812389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) : 0.2901649E+01 (-0.4593085E+00)
number of electron 674.0000011 magnetization 55.0359882
augmentation part 200.9496628 magnetization 38.5004346
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.276457 electrons x Angstroem
Tr[quadrupol] -14346.901058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002236 eV
added-field ion interaction 1.519807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18906E+01 rms(broyden)= 0.18905E+01
rms(prec ) = 0.22803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6361
1.9654 0.8130 0.8130 0.6431 0.2702 0.2702 0.1187 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16989788
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403926.22025293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.75680310
PAW double counting = 61418.48396121 -59796.50744775
entropy T*S EENTRO = -0.00368408
eigenvalues EBANDS = -2378.77556964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.06661984 eV
energy without entropy = -375.06293576 energy(sigma->0) = -375.06539181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.9597447E+00 (-0.2284612E+00)
number of electron 674.0000010 magnetization 53.7823295
augmentation part 200.7997190 magnetization 37.7528469
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.108497 electrons x Angstroem
Tr[quadrupol] -14346.654877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction 0.050975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12429E+01 rms(broyden)= 0.12427E+01
rms(prec ) = 0.13336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6050
1.9849 0.8432 0.8432 0.4876 0.3688 0.2925 0.2925 0.1187 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70295821
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403926.81670197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.13570634
PAW double counting = 61586.47583860 -59965.49147563
entropy T*S EENTRO = -0.01748244
eigenvalues EBANDS = -2374.04487996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.02636450 eV
energy without entropy = -376.00888205 energy(sigma->0) = -376.02053701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) :-0.4344209E+01 (-0.1002989E+00)
number of electron 674.0000010 magnetization 51.3896796
augmentation part 200.7811841 magnetization 35.0258123
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.200403 electrons x Angstroem
Tr[quadrupol] -14346.989645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001175 eV
added-field ion interaction -0.503775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11768E+01 rms(broyden)= 0.11768E+01
rms(prec ) = 0.13577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6583
2.0216 0.8991 0.8991 0.6779 0.6779 0.5453 0.2725 0.2725 0.1187 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14737735
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403937.11400017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.87721424
PAW double counting = 61641.81246301 -60021.36327036
entropy T*S EENTRO = -0.00424190
eigenvalues EBANDS = -2363.75578776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.37057322 eV
energy without entropy = -380.36633132 energy(sigma->0) = -380.36915925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11111
total energy-change (2. order) :-0.4725766E+01 (-0.1926822E+00)
number of electron 674.0000010 magnetization 48.3397018
augmentation part 200.6056020 magnetization 32.7699087
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.091235 electrons x Angstroem
Tr[quadrupol] -14347.896227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -0.229347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11272E+01 rms(broyden)= 0.11272E+01
rms(prec ) = 0.12146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
2.1602 1.1750 1.1750 0.8742 0.6401 0.6401 0.2752 0.2752 0.1187 0.1997
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42273636
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403968.97643739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.88210569
PAW double counting = 61712.89830429 -60093.13066040
entropy T*S EENTRO = 0.00226918
eigenvalues EBANDS = -2333.22432927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.09633916 eV
energy without entropy = -385.09860835 energy(sigma->0) = -385.09709556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11025
total energy-change (2. order) :-0.4671325E+01 (-0.1612245E+00)
number of electron 674.0000010 magnetization 46.3818163
augmentation part 200.4042306 magnetization 31.2296141
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.025949 electrons x Angstroem
Tr[quadrupol] -14348.513979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.220072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89699E+00 rms(broyden)= 0.89697E+00
rms(prec ) = 0.96207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
2.2070 1.2014 1.2014 1.0560 0.5955 0.5955 0.4094 0.1187 0.2731 0.2731
0.1965 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43223549
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403997.08432911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.78331847
PAW double counting = 61763.04726711 -60143.72203007
entropy T*S EENTRO = 0.00079751
eigenvalues EBANDS = -2306.25459606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.76766429 eV
energy without entropy = -389.76846180 energy(sigma->0) = -389.76793013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) :-0.2431659E+01 (-0.6953749E-01)
number of electron 674.0000010 magnetization 43.9262415
augmentation part 200.3290777 magnetization 29.2048927
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.048985 electrons x Angstroem
Tr[quadrupol] -14348.395324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -0.561600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79406E+00 rms(broyden)= 0.79405E+00
rms(prec ) = 0.88874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
1.9803 1.9803 0.9867 0.9867 0.6627 0.6627 0.5668 0.3489 0.2726 0.2726
0.1187 0.1973 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09065699
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403998.75724536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.49511144
PAW double counting = 61690.33772006 -60070.13702462
entropy T*S EENTRO = 0.00026885
eigenvalues EBANDS = -2306.25848313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.19932342 eV
energy without entropy = -392.19959227 energy(sigma->0) = -392.19941303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11253
total energy-change (2. order) :-0.3554612E+01 (-0.9922562E-01)
number of electron 674.0000010 magnetization 41.6838097
augmentation part 200.2639038 magnetization 27.7128599
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.044422 electrons x Angstroem
Tr[quadrupol] -14348.168121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction -0.244207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65654E+00 rms(broyden)= 0.65653E+00
rms(prec ) = 0.75082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7193
2.1822 2.1822 0.9096 0.9096 0.7647 0.7647 0.5127 0.5127 0.1187 0.2738
0.2738 0.1972 0.2435 0.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40806242
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403992.61318720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.29671049
PAW double counting = 61543.50343535 -59921.46399178
entropy T*S EENTRO = -0.00431838
eigenvalues EBANDS = -2315.91031882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.75393556 eV
energy without entropy = -395.74961718 energy(sigma->0) = -395.75249610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.2915505E+01 (-0.7293494E-01)
number of electron 674.0000010 magnetization 40.9125032
augmentation part 200.2319877 magnetization 27.9884361
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.018706 electrons x Angstroem
Tr[quadrupol] -14348.050551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.660958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59551E+00 rms(broyden)= 0.59550E+00
rms(prec ) = 0.63907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
2.1769 2.1769 0.9129 0.9129 0.7955 0.7955 0.5159 0.5159 0.2748 0.2748
0.1187 0.2366 0.2366 0.1980 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99135928
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403988.39369692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.36235223
PAW double counting = 61454.87777082 -59831.64625454
entropy T*S EENTRO = -0.01760061
eigenvalues EBANDS = -2321.87304312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.66944049 eV
energy without entropy = -398.65183988 energy(sigma->0) = -398.66357362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) :-0.6302731E+00 (-0.1029445E-01)
number of electron 674.0000010 magnetization 39.6810149
augmentation part 200.2255322 magnetization 27.1771808
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.006875 electrons x Angstroem
Tr[quadrupol] -14348.097718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.324972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58066E+00 rms(broyden)= 0.58065E+00
rms(prec ) = 0.61339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
2.2001 2.2001 0.8656 0.8656 0.8860 0.8860 0.4472 0.4472 0.4715 0.4715
0.1187 0.2729 0.2729 0.2406 0.1973 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32735366
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403987.53902884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.93278720
PAW double counting = 61447.75109586 -59824.38904235
entropy T*S EENTRO = -0.02079038
eigenvalues EBANDS = -2323.39176108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.29971357 eV
energy without entropy = -399.27892319 energy(sigma->0) = -399.29278344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10957
total energy-change (2. order) :-0.8197486E+00 (-0.1509326E-01)
number of electron 674.0000010 magnetization 34.8089710
augmentation part 200.2194310 magnetization 22.8541475
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.003844 electrons x Angstroem
Tr[quadrupol] -14348.168646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.204635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57249E+00 rms(broyden)= 0.57249E+00
rms(prec ) = 0.60998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
2.5073 2.5073 1.3071 1.3071 0.7894 0.7894 0.7014 0.6309 0.6309 0.4260
0.1187 0.2739 0.2739 0.2701 0.2404 0.1971 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44769153
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403987.55798820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.39907186
PAW double counting = 61438.04409286 -59814.56074442
entropy T*S EENTRO = -0.02293293
eigenvalues EBANDS = -2323.89832521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.11946215 eV
energy without entropy = -400.09652923 energy(sigma->0) = -400.11181784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13808
total energy-change (2. order) :-0.3324625E+01 (-0.1398381E+00)
number of electron 674.0000010 magnetization 28.2499681
augmentation part 200.1765603 magnetization 18.0855149
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.012471 electrons x Angstroem
Tr[quadrupol] -14348.341286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.626711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58866E+00 rms(broyden)= 0.58865E+00
rms(prec ) = 0.65640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8761
4.5024 2.2693 1.4910 1.4910 0.8093 0.8093 0.8227 0.6006 0.6006 0.4949
0.1187 0.2738 0.2738 0.3231 0.2616 0.2242 0.1974 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27903374
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403986.65569229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.15163425
PAW double counting = 61362.67973397 -59738.38505620
entropy T*S EENTRO = -0.01053240
eigenvalues EBANDS = -2327.53288091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.44408746 eV
energy without entropy = -403.43355507 energy(sigma->0) = -403.44057667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14367
total energy-change (2. order) :-0.3674196E+01 (-0.1876556E+00)
number of electron 674.0000010 magnetization 22.8110781
augmentation part 200.0196213 magnetization 14.8461512
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.036142 electrons x Angstroem
Tr[quadrupol] -14348.593301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.492716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59214E+00 rms(broyden)= 0.59213E+00
rms(prec ) = 0.66832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9774
6.7189 2.2387 1.5877 1.5877 0.8279 0.8279 0.8248 0.5774 0.5774 0.5663
0.4124 0.1187 0.2738 0.2738 0.3027 0.2449 0.2130 0.1983 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14500465
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403983.34964108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.49535040
PAW double counting = 61252.63887846 -59627.17387122
entropy T*S EENTRO = -0.01464970
eigenvalues EBANDS = -2333.88902775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.11828389 eV
energy without entropy = -407.10363419 energy(sigma->0) = -407.11340065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13840
total energy-change (2. order) :-0.2130666E+01 (-0.1076273E+00)
number of electron 674.0000010 magnetization 19.4341818
augmentation part 199.9236870 magnetization 13.8138982
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.050178 electrons x Angstroem
Tr[quadrupol] -14348.850474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 1.772983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57631E+00 rms(broyden)= 0.57630E+00
rms(prec ) = 0.61744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9946
7.6756 2.2581 1.6464 1.6464 0.8394 0.8394 0.7596 0.5523 0.5523 0.5360
0.5360 0.1187 0.2738 0.2738 0.3260 0.2564 0.2253 0.1977 0.2045 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42523599
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403974.72508630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.72630225
PAW double counting = 61188.93926965 -59563.06045229
entropy T*S EENTRO = -0.02857617
eigenvalues EBANDS = -2343.55531524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24894975 eV
energy without entropy = -409.22037358 energy(sigma->0) = -409.23942436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12015
total energy-change (2. order) :-0.1151617E+01 (-0.3120198E-01)
number of electron 674.0000010 magnetization 18.4757559
augmentation part 199.9040813 magnetization 14.4639064
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.032685 electrons x Angstroem
Tr[quadrupol] -14348.695258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.862324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55589E+00 rms(broyden)= 0.55589E+00
rms(prec ) = 0.59104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9518
7.7279 2.2600 1.6534 1.6534 0.8403 0.8403 0.7538 0.5499 0.5499 0.5317
0.5317 0.2739 0.2739 0.3255 0.1187 0.2555 0.2234 0.1980 0.2030 0.1688
0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51461998
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403962.87055322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60371812
PAW double counting = 61152.72872451 -59526.85666994
entropy T*S EENTRO = -0.02804789
eigenvalues EBANDS = -2354.52203060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.40056667 eV
energy without entropy = -410.37251879 energy(sigma->0) = -410.39121738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) :-0.6319754E+00 (-0.2731458E-02)
number of electron 674.0000010 magnetization 17.2691649
augmentation part 199.9033694 magnetization 13.7213521
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.022310 electrons x Angstroem
Tr[quadrupol] -14348.614930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.522040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56066E+00 rms(broyden)= 0.56066E+00
rms(prec ) = 0.60043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
7.9402 2.2637 1.6778 1.6778 0.8424 0.8424 0.7699 0.5692 0.5692 0.3577
0.3577 0.5391 0.4773 0.2738 0.2738 0.3221 0.1187 0.2542 0.2270 0.1975
0.2061 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17435219
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403958.93590348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94739018
PAW double counting = 61145.63236659 -59519.84621439
entropy T*S EENTRO = -0.02537484
eigenvalues EBANDS = -2358.00883065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.03254203 eV
energy without entropy = -411.00716719 energy(sigma->0) = -411.02408375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.2254423E+00 (-0.2664107E-02)
number of electron 674.0000010 magnetization 15.0833129
augmentation part 199.9051106 magnetization 12.0925387
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.017881 electrons x Angstroem
Tr[quadrupol] -14348.581645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.365042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55678E+00 rms(broyden)= 0.55678E+00
rms(prec ) = 0.59215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9883
8.4352 2.2483 1.7285 1.7285 0.7770 0.7770 0.8407 0.8407 0.7897 0.5816
0.5816 0.5422 0.5241 0.1187 0.2738 0.2738 0.3351 0.2725 0.2465 0.2301
0.1974 0.2073 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01735938
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403955.04377512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.67893603
PAW double counting = 61137.20912193 -59511.53013100
entropy T*S EENTRO = -0.02091207
eigenvalues EBANDS = -2361.59825588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25798435 eV
energy without entropy = -411.23707228 energy(sigma->0) = -411.25101366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11615
total energy-change (2. order) :-0.2640229E+00 (-0.4679986E-02)
number of electron 674.0000010 magnetization 9.1599626
augmentation part 199.9124950 magnetization 7.0058637
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.010040 electrons x Angstroem
Tr[quadrupol] -14348.559073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.204976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53913E+00 rms(broyden)= 0.53913E+00
rms(prec ) = 0.56845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
9.8606 2.1631 2.0344 2.0344 1.1503 1.1503 0.8354 0.8354 0.8000 0.5852
0.5852 0.6033 0.6033 0.3612 0.1187 0.2738 0.2738 0.3018 0.2505 0.2314
0.2088 0.1972 0.1915 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85730010
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403948.65726140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33565959
PAW double counting = 61129.63215125 -59504.22368024
entropy T*S EENTRO = -0.00774052
eigenvalues EBANDS = -2367.48810837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.52200723 eV
energy without entropy = -411.51426671 energy(sigma->0) = -411.51942705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14059
total energy-change (2. order) :-0.3482362E+00 (-0.2036434E-01)
number of electron 674.0000010 magnetization 4.9308315
augmentation part 199.9647053 magnetization 3.7321499
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.007821 electrons x Angstroem
Tr[quadrupol] -14348.486911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.113002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39612E+00 rms(broyden)= 0.39611E+00
rms(prec ) = 0.41932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
12.4615 2.4653 2.4653 1.9742 1.0511 1.0511 0.8270 0.8270 0.7678 0.7678
0.7455 0.5676 0.5676 0.4252 0.3490 0.2738 0.2738 0.1187 0.2938 0.2521
0.2281 0.1975 0.2066 0.1802 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76532688
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403929.79264797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75443034
PAW double counting = 61132.16990267 -59507.79566763
entropy T*S EENTRO = 0.00705015
eigenvalues EBANDS = -2385.00831019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87024340 eV
energy without entropy = -411.87729355 energy(sigma->0) = -411.87259345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13283
total energy-change (2. order) :-0.6174466E+00 (-0.1112794E-01)
number of electron 674.0000010 magnetization 5.8565522
augmentation part 200.0471741 magnetization 5.4956118
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.003989 electrons x Angstroem
Tr[quadrupol] -14348.091188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.021929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28205E+00 rms(broyden)= 0.28205E+00
rms(prec ) = 0.29301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
14.3410 2.3547 2.3547 1.9283 1.0893 1.0893 0.9699 0.9699 0.8217 0.8217
0.6898 0.5894 0.5894 0.5059 0.3882 0.1187 0.2738 0.2738 0.3277 0.2888
0.2512 0.2287 0.1974 0.2069 0.1801 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67425573
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403904.92043472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79049343
PAW double counting = 61177.77733913 -59554.98926295
entropy T*S EENTRO = 0.00132371
eigenvalues EBANDS = -2407.85107670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48769001 eV
energy without entropy = -412.48901372 energy(sigma->0) = -412.48813124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12048
total energy-change (2. order) :-0.1119083E+01 (-0.6831057E-02)
number of electron 674.0000010 magnetization 6.0555586
augmentation part 200.0810010 magnetization 5.3604948
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.015724 electrons x Angstroem
Tr[quadrupol] -14347.792511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.227179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25231E+00 rms(broyden)= 0.25231E+00
rms(prec ) = 0.26434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
16.7413 2.1692 2.1692 1.9398 1.3189 1.3189 1.1809 1.1809 0.8128 0.8128
0.6014 0.6014 0.6123 0.6123 0.4942 0.1187 0.3608 0.2738 0.2738 0.3109
0.2556 0.2529 0.2281 0.1974 0.2068 0.1800 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87949860
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403890.54765550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55696950
PAW double counting = 61208.17595822 -59585.86409947
entropy T*S EENTRO = 0.00444572
eigenvalues EBANDS = -2421.84156230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.60677287 eV
energy without entropy = -413.61121859 energy(sigma->0) = -413.60825478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12340
total energy-change (2. order) :-0.8076013E+00 (-0.7388796E-02)
number of electron 674.0000010 magnetization 5.5711943
augmentation part 200.1253546 magnetization 4.7496428
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.037948 electrons x Angstroem
Tr[quadrupol] -14347.309767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 0.548291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28171E+00 rms(broyden)= 0.28171E+00
rms(prec ) = 0.30269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
18.7035 2.0172 2.0172 1.9718 1.4624 1.4624 1.3452 1.3452 0.8150 0.8150
0.6011 0.6011 0.6479 0.6479 0.5188 0.3668 0.2738 0.2738 0.1187 0.3202
0.2716 0.2548 0.2278 0.1974 0.2067 0.2067 0.1799 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20057569
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403871.34829708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63264654
PAW double counting = 61223.02897601 -59601.05231443
entropy T*S EENTRO = 0.00793316
eigenvalues EBANDS = -2440.91356646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41437421 eV
energy without entropy = -414.42230737 energy(sigma->0) = -414.41701860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11721
total energy-change (2. order) :-0.4815010E+00 (-0.4656803E-02)
number of electron 674.0000010 magnetization 4.8954208
augmentation part 200.1549302 magnetization 4.1255895
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.060705 electrons x Angstroem
Tr[quadrupol] -14346.827132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 0.877081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21648E+00 rms(broyden)= 0.21647E+00
rms(prec ) = 0.23390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
19.9430 2.2130 2.2130 1.9037 1.6255 1.6255 1.2105 1.2105 0.8247 0.8247
0.6637 0.6637 0.5987 0.5987 0.5514 0.4320 0.3719 0.2738 0.2738 0.1187
0.3093 0.2676 0.2486 0.2288 0.2069 0.1974 0.1803 0.1764 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.52930028
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403853.00878457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02451993
PAW double counting = 61231.66730387 -59609.94692336
entropy T*S EENTRO = 0.00985794
eigenvalues EBANDS = -2459.20082172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89587526 eV
energy without entropy = -414.90573320 energy(sigma->0) = -414.89916124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10674
total energy-change (2. order) :-0.3653115E+00 (-0.1864869E-02)
number of electron 674.0000010 magnetization 3.6990302
augmentation part 200.1677338 magnetization 3.0137674
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.068815 electrons x Angstroem
Tr[quadrupol] -14346.404623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 0.583625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16121E+00 rms(broyden)= 0.16121E+00
rms(prec ) = 0.17071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
21.2186 2.2991 2.2991 1.8050 1.8050 1.6819 1.1501 1.1501 0.8424 0.8424
0.7518 0.7518 0.5904 0.5904 0.6010 0.5423 0.3800 0.2738 0.2738 0.1187
0.3214 0.2987 0.2556 0.2485 0.2283 0.2068 0.1974 0.1801 0.1672 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23581408
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403839.99115891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58888653
PAW double counting = 61238.53703736 -59616.99087626
entropy T*S EENTRO = 0.00741866
eigenvalues EBANDS = -2471.67798056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26118674 eV
energy without entropy = -415.26860540 energy(sigma->0) = -415.26365963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.2248840E+00 (-0.1240954E-02)
number of electron 674.0000010 magnetization 2.4627027
augmentation part 200.1808867 magnetization 1.9823023
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.100983 electrons x Angstroem
Tr[quadrupol] -14346.165339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction 4.471985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12645E+00 rms(broyden)= 0.12645E+00
rms(prec ) = 0.14051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
22.0233 2.3359 2.3359 1.8357 1.8357 1.6323 1.1491 1.1491 0.8411 0.8411
0.8298 0.8298 0.5896 0.5896 0.5786 0.5786 0.4326 0.1187 0.3598 0.2738
0.2738 0.3225 0.2814 0.2569 0.2453 0.2288 0.1974 0.2069 0.1801 0.1659
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.12401406
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403825.02549835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29047828
PAW double counting = 61242.99491304 -59621.60076057
entropy T*S EENTRO = 0.00270007
eigenvalues EBANDS = -2490.30158966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48607077 eV
energy without entropy = -415.48877084 energy(sigma->0) = -415.48697080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10841
total energy-change (2. order) :-0.1192704E+00 (-0.1196489E-02)
number of electron 674.0000010 magnetization 1.2975807
augmentation part 200.1959512 magnetization 1.0528187
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.121969 electrons x Angstroem
Tr[quadrupol] -14345.807804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000435 eV
added-field ion interaction 7.220910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90613E-01 rms(broyden)= 0.90612E-01
rms(prec ) = 0.10152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
22.5744 2.4616 2.4616 1.7527 1.7527 1.6711 1.1641 1.1641 0.9308 0.9308
0.8214 0.8214 0.5980 0.5980 0.6055 0.6055 0.5824 0.3883 0.1187 0.3533
0.2738 0.2738 0.3073 0.2753 0.2516 0.2446 0.2285 0.1974 0.2068 0.1801
0.1663 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.87280176
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403809.78062137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10785695
PAW double counting = 61242.35942749 -59621.03436149
entropy T*S EENTRO = -0.00049540
eigenvalues EBANDS = -2508.15962147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60534116 eV
energy without entropy = -415.60484576 energy(sigma->0) = -415.60517603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.1375058E+00 (-0.1154644E-02)
number of electron 674.0000010 magnetization 0.9565832
augmentation part 200.2093912 magnetization 0.9369984
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.129666 electrons x Angstroem
Tr[quadrupol] -14345.277040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction 8.450357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68850E-01 rms(broyden)= 0.68847E-01
rms(prec ) = 0.72897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
22.8024 2.5866 2.5866 1.7536 1.7536 1.6188 1.1788 1.1788 1.0161 1.0161
0.8182 0.8182 0.6697 0.6697 0.5990 0.5990 0.6237 0.4551 0.3696 0.1187
0.2738 0.2738 0.3149 0.3083 0.2724 0.2528 0.2425 0.2288 0.2069 0.1974
0.1801 0.1662 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.10219203
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403792.51094104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92558479
PAW double counting = 61240.31316111 -59618.96676712
entropy T*S EENTRO = -0.00132291
eigenvalues EBANDS = -2526.63442623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74284700 eV
energy without entropy = -415.74152409 energy(sigma->0) = -415.74240603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10560
total energy-change (2. order) :-0.1198040E+00 (-0.4172320E-03)
number of electron 674.0000010 magnetization 0.7796772
augmentation part 200.2107983 magnetization 0.8184403
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.133729 electrons x Angstroem
Tr[quadrupol] -14344.964084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000523 eV
added-field ion interaction 8.715119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68485E-01 rms(broyden)= 0.68485E-01
rms(prec ) = 0.72848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
22.9739 2.7308 2.7308 1.7859 1.7859 1.5183 1.1981 1.1981 1.1209 1.1209
0.8285 0.8285 0.7321 0.7321 0.5950 0.5950 0.6456 0.4978 0.3748 0.1187
0.2738 0.2738 0.3377 0.3146 0.2779 0.2534 0.2453 0.2288 0.1974 0.2066
0.2081 0.1801 0.1662 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.36692318
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403783.69202527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79981063
PAW double counting = 61242.78177012 -59621.38680361
entropy T*S EENTRO = -0.00082353
eigenvalues EBANDS = -2535.76117486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86265098 eV
energy without entropy = -415.86182745 energy(sigma->0) = -415.86237647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10915
total energy-change (2. order) :-0.6469537E-01 (-0.3956108E-03)
number of electron 674.0000010 magnetization 0.4908624
augmentation part 200.2099568 magnetization 0.5474787
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.137950 electrons x Angstroem
Tr[quadrupol] -14344.622119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000557 eV
added-field ion interaction 8.578662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62300E-01 rms(broyden)= 0.62299E-01
rms(prec ) = 0.65723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
23.3650 3.4566 2.6553 1.9364 1.9364 1.4959 1.4959 1.2015 1.2015 0.9457
0.9457 0.8314 0.8314 0.7603 0.5939 0.5939 0.6500 0.5921 0.4549 0.3748
0.1187 0.2738 0.2738 0.3275 0.3075 0.2737 0.2525 0.2427 0.2286 0.2069
0.1974 0.1801 0.1661 0.1680 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.23043268
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403774.60879987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73350419
PAW double counting = 61246.84975126 -59625.40116326
entropy T*S EENTRO = -0.00085391
eigenvalues EBANDS = -2544.75988980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92734635 eV
energy without entropy = -415.92649244 energy(sigma->0) = -415.92706171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12393
total energy-change (2. order) :-0.3187286E-01 (-0.1362762E-02)
number of electron 674.0000010 magnetization -0.0846771
augmentation part 200.2089481 magnetization -0.0178614
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.149126 electrons x Angstroem
Tr[quadrupol] -14343.868576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000651 eV
added-field ion interaction 8.383764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53077E-01 rms(broyden)= 0.53076E-01
rms(prec ) = 0.55951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
23.8751 4.7403 2.0581 2.0581 1.8651 1.8651 1.6539 1.1933 1.1933 1.0162
1.0162 0.8281 0.8281 0.6938 0.6684 0.6684 0.5949 0.5949 0.5083 0.3806
0.3650 0.2738 0.2738 0.1187 0.3179 0.3025 0.2716 0.2520 0.2428 0.2286
0.2069 0.1974 0.1801 0.1662 0.1679 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.03544059
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403754.53026451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70362464
PAW double counting = 61250.01053561 -59628.43344876
entropy T*S EENTRO = -0.00039820
eigenvalues EBANDS = -2564.77438094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95921921 eV
energy without entropy = -415.95882100 energy(sigma->0) = -415.95908647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11987
total energy-change (2. order) :-0.5838578E-01 (-0.9185995E-03)
number of electron 674.0000010 magnetization -0.4429735
augmentation part 200.2161948 magnetization -0.2952756
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.149145 electrons x Angstroem
Tr[quadrupol] -14343.314633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000651 eV
added-field ion interaction 7.494825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52357E-01 rms(broyden)= 0.52355E-01
rms(prec ) = 0.57592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
24.1136 5.1010 2.1716 2.1716 2.0372 2.0372 1.1972 1.1972 1.2692 1.1535
1.1535 0.8273 0.8273 0.7437 0.7437 0.5940 0.5940 0.6591 0.5557 0.4407
0.3733 0.1187 0.2738 0.2738 0.3422 0.3123 0.2978 0.2708 0.2520 0.2427
0.2287 0.2069 0.1974 0.1801 0.1662 0.1681 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.14650134
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403739.07537902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62276586
PAW double counting = 61242.83068498 -59621.16325017
entropy T*S EENTRO = -0.00007095
eigenvalues EBANDS = -2579.40852939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01760499 eV
energy without entropy = -416.01753403 energy(sigma->0) = -416.01758133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11541
total energy-change (2. order) :-0.8572367E-01 (-0.5564410E-03)
number of electron 674.0000010 magnetization -0.2493630
augmentation part 200.2181952 magnetization -0.0590271
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.144446 electrons x Angstroem
Tr[quadrupol] -14343.052876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000610 eV
added-field ion interaction 6.827709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50633E-01 rms(broyden)= 0.50632E-01
rms(prec ) = 0.53607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
23.9459 5.5735 2.2923 2.2923 2.0943 2.0943 1.2037 1.2037 1.3038 1.3038
1.0935 0.8293 0.8293 0.8138 0.8138 0.5932 0.5932 0.6067 0.6067 0.4949
0.4107 0.3833 0.2738 0.2738 0.1187 0.3288 0.3094 0.2799 0.2686 0.2519
0.2426 0.2286 0.2069 0.1974 0.1801 0.1662 0.1681 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.47942603
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403731.78103657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52060149
PAW double counting = 61235.81161612 -59614.06894427
entropy T*S EENTRO = 0.00035645
eigenvalues EBANDS = -2586.09502026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10332866 eV
energy without entropy = -416.10368511 energy(sigma->0) = -416.10344748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11669
total energy-change (2. order) :-0.7600675E-01 (-0.4919492E-03)
number of electron 674.0000010 magnetization 0.0079336
augmentation part 200.2088012 magnetization 0.1291303
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.132789 electrons x Angstroem
Tr[quadrupol] -14342.909293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000516 eV
added-field ion interaction 5.880526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35354E-01 rms(broyden)= 0.35353E-01
rms(prec ) = 0.37370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
23.6261 7.1410 2.4649 2.1171 2.1171 1.7677 1.7677 1.2054 1.2054 1.3124
1.3124 0.8310 0.8310 0.8557 0.8557 0.5941 0.5941 0.6384 0.6384 0.5939
0.4866 0.3803 0.3587 0.2738 0.2738 0.1187 0.3202 0.3025 0.2730 0.2562
0.2520 0.2425 0.2287 0.2069 0.1974 0.1801 0.1662 0.1680 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.53233743
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403729.71939518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46455794
PAW double counting = 61236.27593413 -59614.44874375
entropy T*S EENTRO = 0.00026459
eigenvalues EBANDS = -2587.31396293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17933541 eV
energy without entropy = -416.17960000 energy(sigma->0) = -416.17942361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11764
total energy-change (2. order) :-0.8344638E-01 (-0.4568711E-03)
number of electron 674.0000010 magnetization -0.0408163
augmentation part 200.1997109 magnetization 0.0062349
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.113714 electrons x Angstroem
Tr[quadrupol] -14342.801032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction 4.696526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32817E-01 rms(broyden)= 0.32816E-01
rms(prec ) = 0.39805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
23.7577 8.4317 2.4906 2.4397 2.4397 1.8396 1.8396 1.2069 1.2069 1.2539
1.2539 0.8299 0.8299 0.8684 0.8684 0.6847 0.6847 0.5942 0.5942 0.6247
0.5091 0.4002 0.3783 0.1187 0.2738 0.2738 0.3480 0.3141 0.3030 0.2722
0.2528 0.2496 0.2425 0.2286 0.2069 0.1974 0.1801 0.1662 0.1680 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.34847482
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403728.88006069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39586095
PAW double counting = 61242.25569364 -59620.44385848
entropy T*S EENTRO = -0.00008342
eigenvalues EBANDS = -2586.96848098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26278179 eV
energy without entropy = -416.26269837 energy(sigma->0) = -416.26275398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11321
total energy-change (2. order) :-0.8037009E-01 (-0.2833231E-03)
number of electron 674.0000010 magnetization -0.0997946
augmentation part 200.2011483 magnetization -0.0568934
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.095980 electrons x Angstroem
Tr[quadrupol] -14342.772863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction 3.677716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26082E-01 rms(broyden)= 0.26081E-01
rms(prec ) = 0.32674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
23.7799 9.0613 2.6068 2.6068 2.5523 1.8987 1.8987 1.2058 1.2058 1.2708
1.2708 0.8292 0.8292 0.8549 0.8549 0.7114 0.6861 0.6861 0.5938 0.5938
0.5322 0.5130 0.3797 0.3797 0.1187 0.2738 0.2738 0.3279 0.3126 0.2943
0.2721 0.2287 0.2520 0.2423 0.2482 0.2069 0.1974 0.1801 0.1662 0.1680
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.32977350
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403728.53212823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29880155
PAW double counting = 61243.64323910 -59621.91572938
entropy T*S EENTRO = -0.00016293
eigenvalues EBANDS = -2586.19661785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34315188 eV
energy without entropy = -416.34298895 energy(sigma->0) = -416.34309757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11047
total energy-change (2. order) :-0.4241450E-01 (-0.1388630E-03)
number of electron 674.0000010 magnetization -0.0184075
augmentation part 200.2040439 magnetization 0.0281231
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.084791 electrons x Angstroem
Tr[quadrupol] -14342.828386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000210 eV
added-field ion interaction 3.248983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15771E-01 rms(broyden)= 0.15770E-01
rms(prec ) = 0.16595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
23.4942 9.5926 2.7251 2.4915 2.4915 1.9717 1.9717 1.3542 1.3542 1.2044
1.2044 0.8291 0.8291 0.8741 0.8741 0.7304 0.7304 0.7213 0.5940 0.5940
0.5731 0.5731 0.3986 0.3986 0.1187 0.2738 0.2738 0.3549 0.3289 0.3066
0.2912 0.2710 0.1974 0.2069 0.2287 0.2526 0.2424 0.2466 0.1801 0.1662
0.1680 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.90110001
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403729.72115639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24216414
PAW double counting = 61241.49200900 -59619.81645491
entropy T*S EENTRO = -0.00018363
eigenvalues EBANDS = -2584.51271697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38556638 eV
energy without entropy = -416.38538275 energy(sigma->0) = -416.38550517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.2873850E-01 (-0.6040892E-04)
number of electron 674.0000010 magnetization -0.0130612
augmentation part 200.2019092 magnetization 0.0114973
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.074419 electrons x Angstroem
Tr[quadrupol] -14342.848645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction 2.629493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97582E-02 rms(broyden)= 0.97578E-02
rms(prec ) = 0.10636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
23.4288 10.4053 2.7600 2.7600 2.0249 2.0249 2.0253 1.5388 1.5388 1.2040
1.2040 0.9715 0.9715 0.8294 0.8294 0.8265 0.8265 0.5941 0.5941 0.6394
0.6394 0.6109 0.4930 0.4188 0.1187 0.2738 0.2738 0.3779 0.3560 0.3173
0.3045 0.2823 0.2714 0.1974 0.2069 0.2287 0.2521 0.2423 0.2468 0.1801
0.1662 0.1680 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.28165823
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403731.00533660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22052083
PAW double counting = 61239.81608456 -59618.13404180
entropy T*S EENTRO = -0.00034298
eigenvalues EBANDS = -2582.62251948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41430488 eV
energy without entropy = -416.41396190 energy(sigma->0) = -416.41419055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10806
total energy-change (2. order) :-0.2925949E-01 (-0.3530531E-04)
number of electron 674.0000010 magnetization -0.0966818
augmentation part 200.2007229 magnetization -0.0773012
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.068880 electrons x Angstroem
Tr[quadrupol] -14342.838919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 2.433786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85528E-02 rms(broyden)= 0.85525E-02
rms(prec ) = 0.11099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
23.6029 11.1567 3.1557 3.1557 2.0433 2.0433 1.6449 1.6449 1.4975 1.2037
1.2037 1.0391 1.0391 0.8293 0.8293 0.8507 0.8507 0.7178 0.7178 0.5940
0.5940 0.5920 0.5556 0.4512 0.1187 0.3781 0.3764 0.2738 0.2738 0.3282
0.3149 0.3032 0.2746 0.2700 0.1974 0.2069 0.2287 0.2523 0.2424 0.2462
0.1801 0.1662 0.1680 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.08597391
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403731.06324608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19737523
PAW double counting = 61238.16446688 -59616.46231636
entropy T*S EENTRO = -0.00041666
eigenvalues EBANDS = -2582.39507365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44356437 eV
energy without entropy = -416.44314771 energy(sigma->0) = -416.44342548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.2078732E-01 (-0.3040799E-04)
number of electron 674.0000010 magnetization -0.0457630
augmentation part 200.2018733 magnetization -0.0140718
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.063019 electrons x Angstroem
Tr[quadrupol] -14342.841951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 2.038677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63500E-02 rms(broyden)= 0.63498E-02
rms(prec ) = 0.68080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
23.4765 11.6031 2.6534 2.6534 1.8335 1.8335 1.6490 1.2007 1.2007 1.4348
0.9782 0.9782 0.9333 0.7555 0.7555 0.5951 0.5951 0.5278 0.4723 0.4723
0.4048 0.4048 0.3306 0.3306 0.1841 0.1841 0.1664 0.1685 0.1685 0.1801
0.3252 0.2075 0.3068 0.2975 0.2278 0.2723 0.2629 0.2528 0.2418 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69088760
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403731.30059074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17344243
PAW double counting = 61236.33734680 -59614.63582076
entropy T*S EENTRO = -0.00043098
eigenvalues EBANDS = -2581.75885841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46435169 eV
energy without entropy = -416.46392071 energy(sigma->0) = -416.46420803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9973
total energy-change (2. order) :-0.4430451E-02 (-0.1112192E-04)
number of electron 674.0000010 magnetization -0.0357021
augmentation part 200.2011235 magnetization -0.0184235
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.062898 electrons x Angstroem
Tr[quadrupol] -14342.835301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 2.034748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43422E-02 rms(broyden)= 0.43417E-02
rms(prec ) = 0.45483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
23.4602 11.8231 2.6783 2.6783 1.8477 1.8477 1.7996 1.1996 1.1996 1.2885
1.1140 0.9868 0.9868 0.7704 0.7704 0.6295 0.6295 0.4860 0.4860 0.5083
0.4447 0.3927 0.3727 0.3291 0.3291 0.1654 0.1654 0.1678 0.1694 0.1800
0.1900 0.2070 0.3006 0.3006 0.2975 0.2720 0.2290 0.2559 0.2528 0.2463
0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.68695969
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403731.38230478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17677376
PAW double counting = 61236.13853966 -59614.41064721
entropy T*S EENTRO = -0.00041682
eigenvalues EBANDS = -2581.70735881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46878214 eV
energy without entropy = -416.46836532 energy(sigma->0) = -416.46864320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7686
total energy-change (2. order) :-0.1237155E-02 (-0.2824913E-05)
number of electron 674.0000010 magnetization -0.0295393
augmentation part 200.2009414 magnetization -0.0152293
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.060253 electrons x Angstroem
Tr[quadrupol] -14342.834815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 1.769412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32864E-02 rms(broyden)= 0.32862E-02
rms(prec ) = 0.36378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
23.4573 11.9632 2.7504 2.7504 1.8591 1.8591 1.5478 1.5478 1.2136 1.2136
1.3407 1.0001 1.0001 0.8112 0.8112 0.6674 0.6674 0.5360 0.5360 0.5016
0.5016 0.4230 0.3995 0.3516 0.1658 0.1658 0.1678 0.1693 0.1800 0.1896
0.3194 0.3107 0.3107 0.2071 0.2987 0.2795 0.2716 0.2287 0.2518 0.2518
0.2417 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42163316
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403731.80266673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17824319
PAW double counting = 61236.37008923 -59614.64186062
entropy T*S EENTRO = -0.00039938
eigenvalues EBANDS = -2581.02473052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47001929 eV
energy without entropy = -416.46961992 energy(sigma->0) = -416.46988617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7233
total energy-change (2. order) :-0.1009772E-02 (-0.1994143E-05)
number of electron 674.0000010 magnetization -0.0234509
augmentation part 200.2011300 magnetization -0.0114127
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.057942 electrons x Angstroem
Tr[quadrupol] -14342.836422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 1.528672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27474E-02 rms(broyden)= 0.27472E-02
rms(prec ) = 0.30371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
23.4588 12.0417 2.8274 2.8274 1.7997 1.7997 1.9034 1.9034 1.2128 1.2128
0.9948 0.9948 1.0799 0.8780 0.8780 0.7271 0.7271 0.5705 0.5705 0.4984
0.4984 0.4167 0.4167 0.3820 0.3356 0.3356 0.1663 0.1663 0.1677 0.1694
0.1800 0.1894 0.2071 0.3251 0.3095 0.2988 0.2754 0.2699 0.2292 0.2527
0.2411 0.2441 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.18090103
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403732.28462726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17926621
PAW double counting = 61236.83376267 -59615.10950497
entropy T*S EENTRO = -0.00039658
eigenvalues EBANDS = -2580.30010253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47102907 eV
energy without entropy = -416.47063248 energy(sigma->0) = -416.47089687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7067
total energy-change (2. order) :-0.8695165E-03 (-0.1512113E-05)
number of electron 674.0000010 magnetization -0.0148213
augmentation part 200.2013184 magnetization -0.0053631
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.056306 electrons x Angstroem
Tr[quadrupol] -14342.837074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 1.317525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21804E-02 rms(broyden)= 0.21801E-02
rms(prec ) = 0.23112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
23.4507 12.0833 2.8660 2.8660 2.1403 2.1403 1.8103 1.8103 1.2087 1.2087
1.1251 1.1251 0.9949 0.9949 0.8070 0.7633 0.7633 0.6000 0.6000 0.4977
0.4680 0.4680 0.4362 0.4095 0.3707 0.3389 0.1685 0.1685 0.1676 0.1714
0.1798 0.1854 0.3233 0.2071 0.3081 0.2917 0.2917 0.2296 0.2413 0.2442
0.2469 0.2527 0.2707 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96975915
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403732.73910257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18016042
PAW double counting = 61237.19891375 -59615.47752294
entropy T*S EENTRO = -0.00038879
eigenvalues EBANDS = -2579.63338997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47189858 eV
energy without entropy = -416.47150979 energy(sigma->0) = -416.47176899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6639
total energy-change (2. order) :-0.4753309E-03 (-0.6891038E-06)
number of electron 674.0000010 magnetization -0.0078864
augmentation part 200.2011750 magnetization -0.0010894
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.055137 electrons x Angstroem
Tr[quadrupol] -14342.819090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 0.796637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15494E-02 rms(broyden)= 0.15490E-02
rms(prec ) = 0.17119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
18.1141 12.0305 2.7758 2.3292 2.3292 2.0398 1.1389 1.1389 1.2603 1.1411
1.1411 0.9461 0.8183 0.8183 0.7638 0.6167 0.6167 0.5398 0.5398 0.1151
0.4696 0.4163 0.4163 0.3815 0.1795 0.1653 0.1689 0.1680 0.3358 0.3277
0.2058 0.3060 0.2238 0.2938 0.2733 0.2689 0.2565 0.2496 0.2420 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44887478
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.13280981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18157778
PAW double counting = 61237.35697982 -59615.63622288
entropy T*S EENTRO = -0.00039573
eigenvalues EBANDS = -2578.72005025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47237391 eV
energy without entropy = -416.47197819 energy(sigma->0) = -416.47224200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6396
total energy-change (2. order) :-0.2770478E-03 (-0.4623309E-06)
number of electron 674.0000010 magnetization 0.0010219
augmentation part 200.2008552 magnetization 0.0058488
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.052843 electrons x Angstroem
Tr[quadrupol] -14342.933341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 2.970811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18584E-02 rms(broyden)= 0.18580E-02
rms(prec ) = 0.25273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
18.1888 12.0890 3.2477 2.2699 2.2699 2.1001 1.4446 1.4446 1.1409 1.1409
0.9715 0.8850 0.8850 0.7914 0.7914 0.5996 0.5996 0.5969 0.5304 0.5304
0.0852 0.4278 0.4190 0.4190 0.3651 0.3366 0.1794 0.1656 0.1684 0.1681
0.2058 0.2240 0.3119 0.3018 0.2926 0.2733 0.2689 0.2557 0.2413 0.2443
0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.62305689
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.38773996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18287779
PAW double counting = 61237.34571023 -59615.62406739
entropy T*S EENTRO = -0.00041336
eigenvalues EBANDS = -2580.64174752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47265096 eV
energy without entropy = -416.47223760 energy(sigma->0) = -416.47251317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6049
total energy-change (2. order) :-0.3465306E-03 (-0.4679467E-06)
number of electron 674.0000010 magnetization 0.0042711
augmentation part 200.2006140 magnetization 0.0065789
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.051101 electrons x Angstroem
Tr[quadrupol] -14342.981915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 3.787665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16923E-02 rms(broyden)= 0.16919E-02
rms(prec ) = 0.24224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
18.2100 12.1364 3.3485 2.2706 2.2706 2.0671 1.5175 1.5175 1.1422 1.1422
0.9356 0.9356 0.9828 0.8118 0.8118 0.7427 0.6237 0.6237 0.5419 0.5419
0.0835 0.4616 0.4190 0.4190 0.3757 0.1792 0.1656 0.1684 0.1681 0.3430
0.3304 0.2060 0.2221 0.3087 0.2982 0.2818 0.2728 0.2675 0.2561 0.2488
0.2415 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.43991623
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.59605260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18355448
PAW double counting = 61237.44432416 -59615.72325203
entropy T*S EENTRO = -0.00041886
eigenvalues EBANDS = -2581.25074123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47299749 eV
energy without entropy = -416.47257863 energy(sigma->0) = -416.47285787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5160
total energy-change (2. order) :-0.2986833E-03 (-0.2439817E-06)
number of electron 674.0000010 magnetization 0.0011888
augmentation part 200.2005441 magnetization 0.0024105
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.050551 electrons x Angstroem
Tr[quadrupol] -14343.006603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 4.199406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77332E-03 rms(broyden)= 0.77260E-03
rms(prec ) = 0.10057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
18.0464 12.1428 3.5637 2.3276 2.3276 1.9215 1.9215 1.1432 1.1432 1.2942
1.2942 0.9726 0.8977 0.8977 0.8049 0.8049 0.6086 0.6086 0.0773 0.5432
0.5432 0.5316 0.4231 0.4189 0.4189 0.3686 0.1792 0.1656 0.1683 0.1682
0.3381 0.2060 0.3174 0.2204 0.3057 0.2955 0.2415 0.2570 0.2537 0.2441
0.2484 0.2709 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85165838
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.71244661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18379581
PAW double counting = 61237.45242386 -59615.73185908
entropy T*S EENTRO = -0.00041515
eigenvalues EBANDS = -2581.54612576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47329618 eV
energy without entropy = -416.47288103 energy(sigma->0) = -416.47315779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5524
total energy-change (2. order) :-0.4617841E-03 (-0.2487712E-06)
number of electron 674.0000010 magnetization -0.0086382
augmentation part 200.2005330 magnetization -0.0071244
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.050633 electrons x Angstroem
Tr[quadrupol] -14343.015226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 4.357286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10372E-02 rms(broyden)= 0.10366E-02
rms(prec ) = 0.14571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
17.3133 12.1654 4.0394 2.1731 2.1731 2.1515 2.1515 1.3931 1.3931 1.1405
1.1405 0.9940 0.9188 0.9188 0.8253 0.7214 0.7214 0.6311 0.6311 0.5450
0.5450 0.0647 0.4318 0.4318 0.4146 0.3868 0.3646 0.1791 0.1657 0.1682
0.1682 0.3328 0.3187 0.2060 0.3040 0.2204 0.2928 0.2737 0.2694 0.2592
0.2414 0.2443 0.2484 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.00953843
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.81519032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18370744
PAW double counting = 61237.35058276 -59615.63052366
entropy T*S EENTRO = -0.00040705
eigenvalues EBANDS = -2581.60113793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47375796 eV
energy without entropy = -416.47335091 energy(sigma->0) = -416.47362228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4698
total energy-change (2. order) :-0.3606335E-03 (-0.1325796E-06)
number of electron 674.0000010 magnetization -0.0047776
augmentation part 200.2006600 magnetization -0.0012911
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.050719 electrons x Angstroem
Tr[quadrupol] -14343.004999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 4.213336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10424E-02 rms(broyden)= 0.10419E-02
rms(prec ) = 0.14101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
11.2381 8.1419 4.4401 2.1720 1.9957 1.9957 1.3740 1.3740 1.6861 1.2016
0.9777 0.8794 0.8794 0.7485 0.7485 0.6100 0.6100 0.6595 0.0465 0.5531
0.5531 0.4645 0.4130 0.3709 0.1786 0.1660 0.1683 0.1683 0.3562 0.3272
0.2223 0.3115 0.3025 0.2923 0.2701 0.2682 0.2421 0.2428 0.2449 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.86558776
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.83369066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18315595
PAW double counting = 61237.18798804 -59615.46838556
entropy T*S EENTRO = -0.00040500
eigenvalues EBANDS = -2581.43804149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47411859 eV
energy without entropy = -416.47371359 energy(sigma->0) = -416.47398359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1966291E-03 (-0.4654492E-07)
number of electron 674.0000010 magnetization -0.0032628
augmentation part 200.2006066 magnetization -0.0010542
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.050659 electrons x Angstroem
Tr[quadrupol] -14342.987325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 3.906032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72069E-03 rms(broyden)= 0.71996E-03
rms(prec ) = 0.97933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
11.3000 8.1011 4.8550 2.3310 2.3310 1.8202 1.8202 1.4179 1.4179 1.1778
0.9743 0.8923 0.8923 0.7683 0.7683 0.6884 0.6107 0.6107 0.5527 0.5527
0.0473 0.4679 0.4533 0.4061 0.3704 0.1787 0.1660 0.1683 0.1683 0.3554
0.3251 0.2224 0.3111 0.3003 0.2923 0.2700 0.2684 0.2417 0.2417 0.2445
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.55828453
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.90206916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18331130
PAW double counting = 61237.18151316 -59615.46189838
entropy T*S EENTRO = -0.00040732
eigenvalues EBANDS = -2581.06272172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47431522 eV
energy without entropy = -416.47390790 energy(sigma->0) = -416.47417945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.2234000E-03 (-0.8621658E-07)
number of electron 674.0000010 magnetization -0.0014851
augmentation part 200.2005732 magnetization 0.0001528
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.050784 electrons x Angstroem
Tr[quadrupol] -14342.961459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 3.461137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55461E-03 rms(broyden)= 0.55367E-03
rms(prec ) = 0.75100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
11.3648 8.2455 4.9208 2.6317 2.2750 1.8387 1.8387 1.4408 1.4408 1.1577
0.9118 0.9118 0.9624 0.8465 0.7612 0.6011 0.6011 0.6557 0.6081 0.6081
0.0466 0.5514 0.4587 0.4199 0.3708 0.1787 0.1659 0.1683 0.1683 0.3556
0.3332 0.2230 0.3096 0.3096 0.2922 0.2860 0.2695 0.2684 0.2364 0.2414
0.2445 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.11338898
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.93827017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18328299
PAW double counting = 61237.16164808 -59615.44199130
entropy T*S EENTRO = -0.00040854
eigenvalues EBANDS = -2580.58186103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47453862 eV
energy without entropy = -416.47413008 energy(sigma->0) = -416.47440244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3611
total energy-change (2. order) :-0.1563081E-03 (-0.6764609E-07)
number of electron 674.0000010 magnetization -0.0020546
augmentation part 200.2005565 magnetization -0.0010404
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.050818 electrons x Angstroem
Tr[quadrupol] -14342.943048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 3.160224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26538E-03 rms(broyden)= 0.26339E-03
rms(prec ) = 0.30127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
11.4458 8.3190 5.9088 2.8374 2.2598 1.8744 1.8744 1.4337 1.4337 1.2192
0.9433 0.9433 1.0658 1.0111 0.7490 0.7490 0.7124 0.6113 0.6113 0.0394
0.5579 0.5579 0.4859 0.4295 0.3978 0.3707 0.1786 0.1660 0.1683 0.1683
0.3552 0.3289 0.2050 0.3092 0.3042 0.2236 0.2937 0.2703 0.2685 0.2566
0.2411 0.2444 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81247604
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.94307777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18320976
PAW double counting = 61237.15680863 -59615.43698074
entropy T*S EENTRO = -0.00040896
eigenvalues EBANDS = -2580.27639425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47469493 eV
energy without entropy = -416.47428597 energy(sigma->0) = -416.47455861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3956
total energy-change (2. order) :-0.1795247E-03 (-0.1091405E-06)
number of electron 674.0000010 magnetization -0.0015685
augmentation part 200.2005670 magnetization -0.0006567
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.050872 electrons x Angstroem
Tr[quadrupol] -14342.924456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 2.859975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18941E-03 rms(broyden)= 0.18663E-03
rms(prec ) = 0.19315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
11.5528 8.4683 6.5442 3.0627 2.2546 1.9109 1.9109 1.4260 1.4260 1.4321
1.1599 0.9471 0.9471 0.9755 0.7508 0.7508 0.7141 0.6119 0.6119 0.0375
0.5886 0.5606 0.5606 0.4790 0.4171 0.1659 0.1683 0.1683 0.1776 0.1932
0.3707 0.3608 0.2231 0.3373 0.3282 0.3123 0.3016 0.2920 0.2703 0.2686
0.2412 0.2444 0.2533 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51222683
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.94534982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18303147
PAW double counting = 61237.13308290 -59615.41310002
entropy T*S EENTRO = -0.00040900
eigenvalues EBANDS = -2579.97402919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47487446 eV
energy without entropy = -416.47446546 energy(sigma->0) = -416.47473812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3311
total energy-change (2. order) :-0.8252534E-04 (-0.5172353E-07)
number of electron 674.0000010 magnetization -0.0010346
augmentation part 200.2005618 magnetization -0.0004064
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.050942 electrons x Angstroem
Tr[quadrupol] -14342.915200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 2.711944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15107E-03 rms(broyden)= 0.14758E-03
rms(prec ) = 0.16575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
11.6773 6.0319 2.7200 2.5354 1.9738 1.9738 1.6781 1.6781 1.2964 1.2069
1.0529 1.0529 0.9786 0.7296 0.7296 0.7106 0.7106 0.0355 0.5257 0.5257
0.5304 0.4931 0.4931 0.3966 0.3654 0.1662 0.1682 0.1679 0.1885 0.3317
0.3216 0.3125 0.2937 0.2272 0.2758 0.2693 0.2522 0.2509 0.2424 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36419539
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.94722796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18296641
PAW double counting = 61237.13266805 -59615.41262009
entropy T*S EENTRO = -0.00040922
eigenvalues EBANDS = -2579.82420191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47495698 eV
energy without entropy = -416.47454776 energy(sigma->0) = -416.47482057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3526
total energy-change (2. order) :-0.5943638E-04 (-0.6649049E-07)
number of electron 674.0000010 magnetization -0.0016759
augmentation part 200.2005425 magnetization -0.0012661
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.051067 electrons x Angstroem
Tr[quadrupol] -14342.906047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 2.566212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15193E-03 rms(broyden)= 0.14846E-03
rms(prec ) = 0.18811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
11.9343 6.3633 3.4292 2.4639 1.6507 1.6507 2.0008 2.0008 1.3916 1.3916
1.1873 0.9558 0.9511 0.9511 0.7226 0.7226 0.7138 0.0342 0.6035 0.5345
0.5345 0.4862 0.4862 0.4051 0.3830 0.3574 0.1660 0.1683 0.1679 0.1888
0.3286 0.2273 0.3133 0.3046 0.2929 0.2759 0.2692 0.2523 0.2508 0.2426
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21846284
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.93838895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18290007
PAW double counting = 61237.14536939 -59615.42526678
entropy T*S EENTRO = -0.00040943
eigenvalues EBANDS = -2579.68735592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47501642 eV
energy without entropy = -416.47460699 energy(sigma->0) = -416.47487994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3513
total energy-change (2. order) :-0.4395025E-04 (-0.7133959E-07)
number of electron 674.0000010 magnetization -0.0010211
augmentation part 200.2005526 magnetization -0.0005486
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.051333 electrons x Angstroem
Tr[quadrupol] -14342.834615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 1.201148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21795E-03 rms(broyden)= 0.21554E-03
rms(prec ) = 0.30050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
12.0016 6.6868 3.6551 2.4227 1.7977 1.7977 1.9973 1.9973 1.4834 1.4834
1.2263 0.9485 0.9485 0.9570 0.7092 0.7092 0.7202 0.0339 0.6283 0.5377
0.5377 0.4868 0.4868 0.5084 0.4035 0.3736 0.1660 0.1683 0.1680 0.1882
0.3429 0.3285 0.2274 0.3144 0.3049 0.2928 0.2760 0.2693 0.2523 0.2505
0.2426 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85339810
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.91698903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18277809
PAW double counting = 61237.15526428 -59615.43513553
entropy T*S EENTRO = -0.00040865
eigenvalues EBANDS = -2578.34364000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47506037 eV
energy without entropy = -416.47465171 energy(sigma->0) = -416.47492415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2924
total energy-change (2. order) :-0.1455301E-04 (-0.2949056E-07)
number of electron 674.0000010 magnetization -0.0010256
augmentation part 200.2005432 magnetization -0.0007332
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.051249 electrons x Angstroem
Tr[quadrupol] -14342.810654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 0.740461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68999E-04 rms(broyden)= 0.60951E-04
rms(prec ) = 0.73400E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
12.1739 7.1716 3.7656 2.3770 1.8200 1.8200 1.9791 1.9791 1.7137 1.4437
1.2657 1.0202 0.9576 0.9576 0.8049 0.6851 0.6851 0.7175 0.0423 0.5692
0.5381 0.5381 0.4938 0.4938 0.4235 0.3941 0.1661 0.1680 0.1680 0.1880
0.3694 0.3393 0.3281 0.2274 0.3119 0.3047 0.2927 0.2760 0.2693 0.2520
0.2503 0.2424 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39271124
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.90856125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18275033
PAW double counting = 61237.17426534 -59615.45414266
entropy T*S EENTRO = -0.00040984
eigenvalues EBANDS = -2577.89136043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47507492 eV
energy without entropy = -416.47466508 energy(sigma->0) = -416.47493831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2799
total energy-change (2. order) :-0.9620904E-05 (-0.2914462E-07)
number of electron 674.0000010 magnetization -0.0010256
augmentation part 200.2005432 magnetization -0.0007332
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.051197 electrons x Angstroem
Tr[quadrupol] -14342.802460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 0.586955 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23920516
Ewald energy TEWEN = 353863.07903905
-Hartree energ DENC = -403733.90045451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18270585
PAW double counting = 61237.18441433 -59615.46437953
entropy T*S EENTRO = -0.00040979
eigenvalues EBANDS = -2577.74583843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47508454 eV
energy without entropy = -416.47467475 energy(sigma->0) = -416.47494794
--------------------------------------------------------------------------------------------------------
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 -73.9462 2 -73.9359 3 -73.9418 4 -73.9531 5 -73.9443
6 -73.9481 7 -73.9446 8 -73.9452 9 -73.9585 10 -73.9360
11 -73.9467 12 -73.9344 13 -73.9533 14 -73.9479 15 -73.9510
16 -73.9397 17 -74.4605 18 -74.4729 19 -74.4526 20 -74.4595
21 -74.4588 22 -74.4671 23 -74.4513 24 -74.4747 25 -74.4599
26 -74.4587 27 -74.4657 28 -74.4594 29 -74.4726 30 -74.4685
31 -74.4691 32 -74.4668 33 -74.4744 34 -74.4573 35 -74.4855
36 -74.4639 37 -74.4598 38 -74.4499 39 -74.4630 40 -74.4647
41 -74.4573 42 -74.4563 43 -74.4653 44 -74.4567 45 -74.4449
46 -74.4626 47 -74.4924 48 -74.4530 49 -73.9468 50 -73.9401
51 -73.9830 52 -73.9529 53 -74.0404 54 -73.9137 55 -73.9603
56 -73.9512 57 -73.9523 58 -73.9450 59 -73.9450 60 -73.9511
61 -73.9548 62 -74.0023 63 -73.9231 64 -73.9492 65 -39.9359
66 -38.9407 67 -39.2653 68 -39.9724 69 -75.8037 70 -76.3577
71 -76.7348 72 -75.7419 73 -94.9334
E-fermi : -0.2963 XC(G=0): -5.1340 alpha+bet : -5.3829
Fermi energy: -0.2963248262
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9471 1.00000
2 -20.7579 1.00000
3 -20.5215 1.00000
4 -19.3279 1.00000
5 -12.2564 1.00000
6 -9.8927 1.00000
7 -9.2560 1.00000
8 -8.5700 1.00000
9 -8.5300 1.00000
10 -8.0559 1.00000
11 -8.0532 1.00000
12 -8.0511 1.00000
13 -8.0505 1.00000
14 -8.0488 1.00000
15 -8.0434 1.00000
16 -7.4478 1.00000
17 -7.3734 1.00000
18 -7.1887 1.00000
19 -7.1230 1.00000
20 -7.1197 1.00000
21 -7.1172 1.00000
22 -6.9867 1.00000
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24 -6.9784 1.00000
25 -6.9726 1.00000
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27 -6.9595 1.00000
28 -6.9590 1.00000
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31 -6.5818 1.00000
32 -6.5178 1.00000
33 -6.5171 1.00000
34 -6.5156 1.00000
35 -6.2539 1.00000
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63 -5.8510 1.00000
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73 -5.3833 1.00000
74 -5.3795 1.00000
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78 -5.3575 1.00000
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84 -5.2152 1.00000
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93 -5.1506 1.00000
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100 -4.7161 1.00000
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122 -4.2808 1.00000
123 -4.2732 1.00000
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128 -4.1986 1.00000
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130 -4.1559 1.00000
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133 -4.1220 1.00000
134 -4.1190 1.00000
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206 -3.0292 1.00000
207 -3.0080 1.00000
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220 -2.5754 1.00000
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225 -2.5193 1.00000
226 -2.5178 1.00000
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230 -2.4579 1.00000
231 -2.4518 1.00000
232 -2.4059 1.00000
233 -2.3977 1.00000
234 -2.3664 1.00000
235 -2.3192 1.00000
236 -2.3178 1.00000
237 -2.3136 1.00000
238 -2.3093 1.00000
239 -2.3072 1.00000
240 -2.3019 1.00000
241 -2.3001 1.00000
242 -2.2532 1.00000
243 -2.2247 1.00000
244 -2.2219 1.00000
245 -2.2123 1.00000
246 -2.1921 1.00000
247 -2.1237 1.00000
248 -2.0949 1.00000
249 -1.9459 1.00000
250 -1.9338 1.00000
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252 -1.9223 1.00000
253 -1.9218 1.00000
254 -1.9172 1.00000
255 -1.8855 1.00000
256 -1.8611 1.00000
257 -1.8508 1.00000
258 -1.8475 1.00000
259 -1.8410 1.00000
260 -1.8379 1.00000
261 -1.8357 1.00000
262 -1.8321 1.00000
263 -1.8109 1.00000
264 -1.8083 1.00000
265 -1.8044 1.00000
266 -1.8021 1.00000
267 -1.8014 1.00000
268 -1.7935 1.00000
269 -1.6405 1.00000
270 -1.6351 1.00000
271 -1.6300 1.00000
272 -1.6244 1.00000
273 -1.6220 1.00000
274 -1.6170 1.00000
275 -1.5668 1.00000
276 -1.5633 1.00000
277 -1.5615 1.00000
278 -1.5591 1.00000
279 -1.5529 1.00000
280 -1.5283 1.00000
281 -1.5179 1.00000
282 -1.5099 1.00000
283 -1.5077 1.00000
284 -1.5016 1.00000
285 -1.4926 1.00000
286 -1.4839 1.00000
287 -1.4710 1.00000
288 -1.3738 1.00000
289 -1.3582 1.00000
290 -1.3573 1.00000
291 -1.3500 1.00000
292 -1.3457 1.00000
293 -1.3390 1.00000
294 -1.3319 1.00000
295 -1.2424 1.00000
296 -1.2374 1.00000
297 -1.2328 1.00000
298 -1.0678 1.00000
299 -1.0481 1.00000
300 -1.0315 1.00000
301 -0.8388 1.00000
302 -0.8324 1.00000
303 -0.8292 1.00000
304 -0.8282 1.00000
305 -0.8240 1.00000
306 -0.8231 1.00000
307 -0.7647 1.00000
308 -0.7599 1.00000
309 -0.6881 1.00000
310 -0.6451 1.00000
311 -0.6370 1.00000
312 -0.6308 1.00000
313 -0.6255 1.00000
314 -0.6135 1.00000
315 -0.5720 1.00000
316 -0.5147 1.00000
317 -0.5058 1.00000
318 -0.4753 1.00000
319 -0.4296 1.00053
320 -0.4270 1.00069
321 -0.4246 1.00086
322 -0.3252 0.91005
323 -0.3076 0.68555
324 -0.2675 0.09056
325 -0.2655 0.07306
326 -0.2620 0.04501
327 -0.2599 0.03069
328 -0.2564 0.01042
329 -0.2549 0.00288
330 -0.2505 -0.01428
331 -0.2481 -0.02098
332 -0.2466 -0.02463
333 -0.2406 -0.03333
334 -0.2382 -0.03482
335 -0.2291 -0.03360
336 -0.1943 -0.00698
337 -0.1931 -0.00647
338 -0.1888 -0.00476
339 -0.0539 -0.00000
340 -0.0431 -0.00000
341 -0.0279 -0.00000
342 -0.0240 -0.00000
343 -0.0162 -0.00000
344 -0.0150 -0.00000
345 -0.0129 -0.00000
346 -0.0087 -0.00000
347 0.0012 -0.00000
348 0.0051 -0.00000
349 0.0081 -0.00000
350 0.0094 -0.00000
351 0.0151 -0.00000
352 0.0178 -0.00000
353 0.0996 -0.00000
354 0.2878 -0.00000
355 0.2914 -0.00000
356 0.2935 -0.00000
357 0.3173 -0.00000
358 0.3179 -0.00000
359 0.3197 -0.00000
360 0.3830 -0.00000
361 0.6428 -0.00000
362 0.6603 -0.00000
363 0.6952 -0.00000
364 1.7685 0.00000
365 1.7721 0.00000
366 1.7747 0.00000
367 1.7750 0.00000
368 1.7756 0.00000
369 1.7774 0.00000
370 1.9299 0.00000
371 2.0299 0.00000
372 2.0772 0.00000
373 2.0873 0.00000
374 2.0941 0.00000
375 2.1018 0.00000
376 2.1132 0.00000
377 2.1377 0.00000
378 2.1998 0.00000
379 2.2843 0.00000
380 2.3023 0.00000
381 2.3062 0.00000
382 2.3141 0.00000
383 2.3185 0.00000
384 2.3705 0.00000
385 2.4361 0.00000
386 2.4406 0.00000
387 2.4570 0.00000
388 2.6553 0.00000
389 2.7842 0.00000
390 2.7905 0.00000
391 2.8068 0.00000
392 3.3937 0.00000
393 3.4007 0.00000
394 3.4266 0.00000
395 3.4376 0.00000
396 3.4582 0.00000
397 3.5026 0.00000
398 4.2447 0.00000
399 4.3836 0.00000
400 4.3960 0.00000
401 4.4188 0.00000
402 4.4496 0.00000
403 4.4813 0.00000
404 4.8953 0.00000
405 5.0942 0.00000
406 5.1676 0.00000
407 5.2218 0.00000
408 5.2482 0.00000
409 5.2687 0.00000
410 5.3196 0.00000
411 5.3328 0.00000
412 5.3505 0.00000
413 5.5132 0.00000
414 5.6032 0.00000
415 5.7247 0.00000
416 5.7270 0.00000
417 5.7826 0.00000
418 5.8385 0.00000
419 5.8478 0.00000
420 5.8717 0.00000
421 6.0508 0.00000
422 6.1393 0.00000
423 6.2443 0.00000
424 6.3066 0.00000
425 6.3351 0.00000
426 6.3632 0.00000
427 6.3891 0.00000
428 6.4179 0.00000
429 6.4742 0.00000
430 6.5300 0.00000
431 6.7347 0.00000
432 6.7996 0.00000
433 6.8424 0.00000
434 6.8526 0.00000
435 6.8891 0.00000
436 6.9475 0.00000
437 7.0177 0.00000
438 7.0564 0.00000
439 7.0928 0.00000
440 7.1046 0.00000
441 7.1710 0.00000
442 7.2132 0.00000
443 7.2982 0.00000
444 7.3430 0.00000
445 7.3832 0.00000
446 7.4095 0.00000
447 7.4625 0.00000
448 7.5138 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.9470 1.00000
2 -20.7580 1.00000
3 -20.5213 1.00000
4 -19.3278 1.00000
5 -12.2563 1.00000
6 -9.6497 1.00000
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8 -8.9661 1.00000
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10 -8.3569 1.00000
11 -8.3547 1.00000
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13 -7.6580 1.00000
14 -7.4687 1.00000
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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) -37.71580
E6 (eV) : -19.9433
E8 (eV) : -17.7725
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389352.17059388808.26889************ -354.79104 -199.42223 -8.23028
Hartree399596.36431399172.31014************ -238.41438 -172.27094 19.91827
E(xc) -2990.48112 -2990.81110 -3008.59039 -0.44784 -0.16924 -0.14798
Local ************************807181.94060 572.51664 373.49496 -15.05523
n-local 307.27666 301.28790 241.39285 0.32786 2.34959 1.61668
augment 3336.38782 3338.93478 3449.35933 0.77851 -1.35271 -0.69559
Kinetic 9866.95351 9874.49410 10132.39095 19.90460 -1.75376 2.64235
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69191 -39.61967 -26.76652 0.02413 0.01623 -0.01772
-------------------------------------------------------------------------------------
Total -70.30689 -65.29156 -8.99704 -0.10152 0.89189 0.03051
in kB -36.42298 -33.82475 -4.66098 -0.05259 0.46205 0.01581
external pressure = -24.97 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.293E+01 0.133E+02 -.777E+03 -.290E+01 -.133E+02 0.777E+03 -.237E-01 0.594E-02 0.371E+00 0.569E-03 0.163E-03 -.450E-02
-.411E+01 -.589E+01 -.779E+03 0.410E+01 0.588E+01 0.779E+03 0.119E-01 0.121E-01 0.401E+00 0.154E-03 -.348E-03 -.436E-02
0.234E+01 0.568E+01 -.779E+03 -.234E+01 -.570E+01 0.778E+03 -.524E-03 0.123E-01 0.393E+00 0.737E-04 -.901E-04 -.449E-02
0.698E+01 -.576E+01 -.772E+03 -.696E+01 0.583E+01 0.771E+03 -.224E-01 -.765E-01 0.399E+00 0.449E-03 -.152E-04 -.439E-02
-.152E+02 -.688E+01 -.747E+03 0.153E+02 0.686E+01 0.747E+03 -.176E-01 0.244E-01 0.394E+00 -.345E-03 -.264E-03 -.435E-02
-.748E+01 0.136E+02 -.743E+03 0.758E+01 -.136E+02 0.743E+03 -.109E+00 0.117E-01 0.475E+00 0.435E-04 0.201E-03 -.449E-02
-.196E+01 -.720E+01 -.722E+03 0.192E+01 0.721E+01 0.722E+03 0.376E-01 -.152E-01 0.296E+00 -.628E-04 0.745E-04 -.416E-02
-.930E+01 0.526E+01 -.771E+03 0.927E+01 -.532E+01 0.771E+03 0.806E-02 0.784E-01 0.381E+00 -.513E-03 0.366E-04 -.458E-02
-.647E+01 -.154E+02 -.755E+03 0.648E+01 0.155E+02 0.755E+03 -.224E-02 -.770E-01 0.411E+00 -.501E-03 -.573E-03 -.436E-02
-.198E+01 -.150E+01 -.785E+03 0.195E+01 0.151E+01 0.784E+03 0.288E-01 -.943E-02 0.383E+00 -.605E-03 -.336E-03 -.459E-02
0.396E+01 -.189E+02 -.778E+03 -.396E+01 0.187E+02 0.778E+03 -.218E-02 0.142E+00 0.137E+00 -.100E-03 -.291E-03 -.427E-02
-.309E+01 0.596E+01 -.782E+03 0.311E+01 -.595E+01 0.782E+03 -.252E-01 -.765E-02 0.377E+00 -.379E-04 -.823E-04 -.461E-02
0.112E+02 0.568E+02 -.243E+04 -.110E+02 -.573E+02 0.243E+04 -.172E+00 0.457E+00 0.974E+00 0.669E-04 0.419E-03 -.118E-02
0.259E+02 0.564E+02 -.260E+04 -.258E+02 -.565E+02 0.260E+04 -.795E-02 0.164E+00 0.990E+00 0.385E-03 0.278E-03 -.847E-03
0.660E+02 0.559E+02 -.250E+04 -.665E+02 -.568E+02 0.250E+04 0.515E+00 0.867E+00 0.215E+01 0.414E-03 0.590E-03 -.985E-03
-.841E+01 0.649E+02 -.258E+04 0.843E+01 -.649E+02 0.258E+04 -.251E-01 0.503E-01 0.835E+00 0.890E-04 0.177E-03 -.113E-02
0.211E+02 -.798E+02 -.245E+04 -.207E+02 0.806E+02 0.245E+04 -.423E+00 -.882E+00 0.247E+01 0.135E-03 -.196E-05 -.122E-02
0.132E+02 -.247E+02 -.262E+04 -.133E+02 0.248E+02 0.262E+04 0.677E-01 -.106E+00 0.917E+00 0.157E-03 -.332E-03 -.128E-02
0.523E+02 -.254E+02 -.256E+04 -.528E+02 0.256E+02 0.256E+04 0.415E+00 -.230E+00 0.127E+01 0.356E-03 0.113E-03 -.120E-02
0.863E+01 0.661E+01 -.264E+04 -.866E+01 -.657E+01 0.264E+04 0.199E-01 -.344E-01 0.989E+00 0.296E-03 -.138E-03 -.106E-02
0.998E+01 0.150E+02 -.263E+04 -.100E+02 -.151E+02 0.263E+04 0.531E-01 0.113E+00 0.984E+00 -.111E-03 0.429E-05 -.855E-03
-.429E+01 0.121E+02 -.261E+04 0.416E+01 -.122E+02 0.261E+04 0.118E+00 0.161E-01 0.999E+00 -.184E-03 0.314E-03 -.990E-03
-.280E+02 0.182E+02 -.263E+04 0.280E+02 -.182E+02 0.263E+04 0.990E-02 0.322E-01 0.950E+00 -.366E-03 -.748E-04 -.113E-02
-.748E+02 0.225E+02 -.252E+04 0.749E+02 -.227E+02 0.252E+04 -.132E+00 0.136E+00 0.565E+00 -.293E-03 0.123E-03 -.115E-02
-.149E+02 -.261E+02 -.263E+04 0.149E+02 0.261E+02 0.263E+04 -.313E-01 -.393E-01 0.101E+01 -.691E-04 -.428E-03 -.902E-03
-.426E+02 -.763E+02 -.246E+04 0.428E+02 0.761E+02 0.246E+04 -.265E+00 0.303E-01 0.435E+00 -.396E-03 -.261E-03 -.124E-02
-.644E+01 -.539E+02 -.261E+04 0.652E+01 0.541E+02 0.261E+04 -.727E-01 -.180E+00 0.102E+01 -.384E-03 -.620E-03 -.115E-02
-.384E+02 -.284E+02 -.261E+04 0.384E+02 0.285E+02 0.261E+04 -.383E-01 -.503E-01 0.102E+01 -.960E-04 -.159E-03 -.105E-02
-.668E+01 0.265E+02 -.217E+03 0.594E+01 -.265E+02 0.212E+03 0.120E+01 -.798E+00 0.656E+01 -.214E-04 0.226E-04 0.145E-03
-.296E+02 -.750E+01 -.241E+03 0.309E+02 0.692E+01 0.238E+03 -.115E+01 0.251E+00 0.464E+01 -.243E-04 -.152E-04 0.131E-03
-.230E+02 0.382E+02 -.315E+03 0.281E+02 -.416E+02 0.318E+03 -.554E+01 0.383E+01 -.329E+01 0.435E-04 -.575E-05 0.129E-03
0.236E+02 -.880E+02 -.338E+03 -.240E+02 0.948E+02 0.341E+03 0.414E+00 -.721E+01 -.346E+01 0.389E-04 -.188E-04 0.981E-04
-.849E+02 -.210E+03 -.166E+04 0.733E+02 0.235E+03 0.166E+04 0.114E+02 -.226E+02 -.177E+01 -.958E-04 -.128E-03 0.713E-03
0.161E+03 -.101E+02 -.181E+04 -.187E+03 -.779E+01 0.178E+04 0.266E+02 0.182E+02 0.269E+02 0.278E-03 -.390E-04 0.650E-03
-.194E+03 0.251E+03 -.168E+04 0.219E+03 -.280E+03 0.169E+04 -.260E+02 0.282E+02 -.180E+02 -.170E-03 0.139E-03 0.664E-03
0.261E+03 0.443E+02 -.168E+04 -.305E+03 -.458E+02 0.169E+04 0.454E+02 0.555E+00 -.442E+01 0.818E-04 -.371E-04 0.744E-03
-.148E+03 -.541E+02 -.179E+04 0.150E+03 0.607E+02 0.181E+04 -.350E+01 -.557E+01 -.177E+02 -.858E-04 -.559E-04 0.713E-03
-----------------------------------------------------------------------------------------------
-.487E+02 -.150E+02 0.988E+01 -.284E-12 0.171E-12 -.568E-11 0.487E+02 0.150E+02 -.969E+01 0.366E-04 -.159E-03 -.191E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00013 6.36603 0.02123 0.002784 -0.003442 -0.003197
9.61710 8.76688 0.01674 0.005160 -0.001209 0.008076
8.23131 6.36702 0.02427 -0.000554 -0.002916 -0.014151
6.84341 8.76680 0.03109 -0.000220 -0.000774 -0.005591
12.38445 3.96454 0.02182 0.005268 -0.002192 -0.004609
11.00205 1.56211 0.03177 0.001460 0.000322 0.000393
9.61664 3.96480 0.02606 -0.000012 -0.002285 -0.010725
2.68682 1.56404 0.01923 -0.002350 0.006067 -0.005669
15.15881 8.76653 0.03537 0.003217 -0.001506 0.001208
13.77046 6.36794 0.01849 0.003736 -0.002078 -0.001982
12.38544 8.76630 0.02382 0.002604 -0.000003 0.008230
5.45792 6.36697 0.02062 0.002088 -0.005244 -0.010301
8.22968 1.56261 0.02816 0.000849 0.002213 -0.001753
6.84610 3.96370 0.02353 -0.001917 0.001631 -0.004653
5.45867 1.56292 0.02517 0.002334 0.000515 -0.003606
4.07171 3.96403 0.01642 0.002687 0.000562 -0.012120
12.38565 7.16076 2.31841 0.001832 -0.004422 -0.003050
11.00106 4.75655 2.32104 -0.001945 -0.002050 -0.012962
9.61670 7.16357 2.31674 -0.005780 0.001077 -0.002274
13.77053 4.75911 2.30578 0.009737 0.001455 0.004554
11.00166 9.56009 2.32405 -0.003601 -0.001106 0.004134
4.07344 2.35908 2.31578 -0.008175 -0.005352 -0.019705
8.23299 9.56357 2.31682 -0.003907 0.005931 -0.010016
12.38864 2.35423 2.32102 0.004350 0.000612 0.001860
8.23044 4.75942 2.31703 -0.005417 0.003968 -0.003367
6.84126 7.15970 2.31995 0.001136 0.002018 0.001875
5.45681 4.75718 2.30841 -0.003406 0.008091 0.004903
15.15890 7.15816 2.32124 0.005767 -0.006406 0.003076
9.61775 2.35350 2.32431 0.000833 0.000817 -0.004967
13.77127 9.55936 2.32866 0.004662 -0.001190 -0.003322
6.84443 2.35754 2.32276 -0.004547 -0.001916 -0.007614
16.54517 9.55153 2.33959 0.002384 -0.006656 0.003052
5.45928 3.14806 4.57108 -0.010811 0.001004 -0.027810
4.06580 5.54897 4.55457 0.010202 0.003577 0.004834
2.67614 3.14824 4.56663 0.013761 0.004986 -0.000492
12.38077 5.54843 4.56907 0.000998 -0.000816 -0.012976
6.84507 0.75396 4.58782 0.002291 0.003010 -0.014885
10.99967 7.95427 4.58272 -0.000155 -0.002393 -0.016189
4.07006 0.75615 4.58176 -0.002781 -0.006516 -0.016244
13.77166 7.96007 4.57921 -0.003263 -0.010557 -0.002140
9.61867 5.55033 4.57127 -0.011059 -0.000618 -0.008706
8.24021 3.14820 4.57444 -0.012675 0.008121 0.001429
6.84130 5.55217 4.56263 -0.004507 -0.004598 0.024579
11.00092 3.14295 4.58387 -0.022112 0.020563 0.000009
8.22838 7.96741 4.56821 0.002000 -0.028440 0.008206
1.29593 0.75036 4.58882 -0.000487 -0.007441 -0.017352
5.45710 7.94299 4.60323 0.000084 -0.024893 0.010021
9.61721 0.74816 4.59419 -0.006432 0.001858 -0.011475
6.84787 3.92925 6.84698 0.029107 0.013867 0.056041
5.45232 1.53826 6.88415 0.017803 0.022521 -0.019877
4.04519 3.92688 6.82960 0.027993 -0.026731 -0.016191
8.22861 1.54197 6.89215 -0.006186 0.014785 -0.005581
5.45082 6.33609 6.86796 -0.025857 -0.048179 0.087310
15.15010 8.74932 6.89606 -0.002483 0.001746 -0.009513
13.74974 6.35282 6.84009 -0.011469 -0.000555 0.001149
12.38141 8.75076 6.88756 -0.004770 0.003578 -0.014430
2.67525 1.54005 6.88352 0.003122 -0.006527 -0.016290
12.37431 3.94508 6.87778 -0.009853 -0.002213 -0.017532
10.99564 1.54426 6.89641 -0.011909 0.007085 -0.024898
9.61941 3.94458 6.88618 -0.058132 0.009980 0.049705
9.61322 8.75231 6.88273 -0.011947 -0.018765 -0.029533
8.24101 6.36276 6.83325 -0.040350 -0.151162 0.257258
6.84387 8.75237 6.89125 0.006359 -0.013276 -0.031759
10.99774 6.35075 6.88148 -0.002118 -0.008249 -0.036755
8.39636 3.47457 9.56327 0.460933 -0.769080 1.405809
8.13441 5.28837 8.78349 0.115819 -0.332744 1.725937
5.52176 4.86141 9.62136 -0.417732 0.477459 0.055489
4.73880 6.23342 9.61044 0.011484 -0.414666 -0.015384
7.84236 5.39989 9.81835 -0.205751 1.681484 -0.454171
4.77053 5.35218 9.17261 0.396950 0.286398 0.182411
8.60302 3.33593 10.56416 -0.574398 -0.843723 -0.902921
6.28102 4.47863 11.32103 1.734367 -0.856849 0.589152
7.77862 4.54915 11.27101 -1.397095 1.032438 -2.631961
-----------------------------------------------------------------------------------
total drift: -0.000369 -0.000053 -0.003587
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.1908842151 eV
energy without entropy= -454.1904744267 energy(sigma->0) = -454.19074762
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.197 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.202 7.840
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.830
48 0.365 0.273 7.198 7.836
49 0.374 0.216 7.216 7.807
50 0.375 0.214 7.204 7.792
51 0.369 0.213 7.211 7.793
52 0.376 0.215 7.202 7.793
53 0.359 0.217 7.199 7.775
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.206 7.799
61 0.376 0.215 7.202 7.792
62 0.381 0.225 7.209 7.815
63 0.374 0.212 7.206 7.791
64 0.375 0.214 7.203 7.792
65 1.093 0.571 0.318 1.983
66 1.018 0.569 0.264 1.851
67 1.123 0.630 0.332 2.085
68 1.162 0.609 0.342 2.113
69 0.149 0.635 0.000 0.784
70 0.148 0.637 0.000 0.785
71 0.151 0.630 0.000 0.781
72 0.154 0.622 0.000 0.776
73 0.525 0.656 0.092 1.273
--------------------------------------------------
tot 29.20 21.16 462.18 512.55
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): 5669.358
User time (sec): 4534.730
System time (sec): 1134.627
Elapsed time (sec): 5679.618
Maximum memory used (kb): 214748.
Average memory used (kb): N/A
Minor page faults: 176586
Major page faults: 0
Voluntary context switches: 3329