iterations/neb0_image02_iter49_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 22:46:20
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 11 2.77 2 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.000- 15 2.77 3 2.77 11 2.77 1 2.77 8 2.77 4 2.77 23 2.80 19 2.81
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 2.78 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 16 2.77 10 2.77 6 2.77 8 2.77 1 2.77 20 2.80 18 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79
24 2.80
7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 6 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.162 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.82
9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 4 2.77 10 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 3 2.77 16 2.78 14 2.78 26 2.79 28 2.79
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.78 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.80
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.78 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 19 2.77 38 2.77 36 2.77 21 2.77 18 2.77 28 2.77 30 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 25 2.77 17 2.77 44 2.77 20 2.77 29 2.77 19 2.77
24 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 17 2.77 38 2.77 21 2.77 23 2.77 18 2.77 26 2.77
25 2.78 1 2.80 3 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 28 2.77 18 2.77 22 2.77 17 2.77 27 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 23 2.77 30 2.77 19 2.77 38 2.77 17 2.77 22 2.77 39 2.77 37 2.77
31 2.77 15 2.80 11 2.80 2 2.81
22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 35 2.76 33 2.76 21 2.77 20 2.77 24 2.77
23 2.78 15 2.80 16 2.81 8 2.82
23 0.245 0.997 0.080- 45 2.74 24 2.77 21 2.77 19 2.77 39 2.77 22 2.78 32 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.246 0.080- 44 2.75 20 2.76 23 2.77 46 2.77 35 2.77 22 2.77 18 2.78 32 2.78
29 2.78 8 2.80 6 2.80 5 2.80
25 0.495 0.496 0.079- 43 2.74 41 2.77 29 2.77 18 2.77 31 2.77 42 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.80 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.76 47 2.77 32 2.77 27 2.77 19 2.77 28 2.78 23 2.78
25 2.78 3 2.79 4 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 25 2.77 26 2.77 20 2.77 28 2.78
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 30 2.77 26 2.78 27 2.78
32 2.78 9 2.79 10 2.79 12 2.79
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 25 2.77 30 2.77 18 2.77 48 2.77 31 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 37 2.77 29 2.77 48 2.77 17 2.77 28 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 33 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.997 0.080- 47 2.74 48 2.77 29 2.77 26 2.77 46 2.77 24 2.78 30 2.78 23 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.329 0.330 0.158- 49 2.72 22 2.76 37 2.77 31 2.77 42 2.77 34 2.77 43 2.77 35 2.77
39 2.78 27 2.79 51 2.81 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 36 2.77 33 2.77 40 2.78
43 2.78 47 2.79 55 2.81 51 2.82
35 0.079 0.329 0.158- 22 2.76 44 2.77 46 2.77 34 2.77 39 2.77 24 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 44 2.77 38 2.77 34 2.77 35 2.77
55 2.78 40 2.79 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 33 2.77 38 2.77 42 2.77 30 2.77 21 2.77 31 2.77
48 2.78 52 2.80 56 2.80 50 2.81
38 0.578 0.829 0.158- 19 2.77 17 2.77 21 2.77 37 2.77 39 2.77 41 2.77 40 2.77 36 2.77
45 2.77 56 2.81 61 2.81 64 2.81
39 0.328 0.079 0.158- 45 2.75 22 2.76 46 2.77 37 2.77 35 2.77 21 2.77 38 2.77 23 2.77
33 2.78 50 2.80 61 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 17 2.77 37 2.77 48 2.77 28 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.79 54 2.81 56 2.82
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.77 25 2.77 43 2.77 38 2.77 42 2.77
44 2.78 60 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.76 48 2.76 49 2.77 25 2.77 37 2.77 44 2.77 33 2.77
41 2.77 43 2.79 60 2.79 52 2.82
43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.77 53 2.78 45 2.78 49 2.78
34 2.78 47 2.78 42 2.79 62 2.80
44 0.830 0.328 0.157- 24 2.75 46 2.75 48 2.76 29 2.76 60 2.77 35 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.75 19 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.079 0.080 0.158- 44 2.75 45 2.75 47 2.76 39 2.77 35 2.77 24 2.77 48 2.77 32 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.077 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.76 28 2.77 26 2.77 40 2.77 45 2.77
43 2.78 34 2.79 54 2.82 63 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77
37 2.78 52 2.80 54 2.81 59 2.81
49 0.411 0.413 0.234- 33 2.72 42 2.77 66 2.78 43 2.78 52 2.79 50 2.79 53 2.79 51 2.80
60 2.82 62 2.84
50 0.412 0.160 0.237- 61 2.74 56 2.76 57 2.76 52 2.78 49 2.79 39 2.80 37 2.81 51 2.81
33 2.82
51 0.158 0.414 0.237- 58 2.74 55 2.77 57 2.77 35 2.78 49 2.80 50 2.81 53 2.81 33 2.81
34 2.82
52 0.663 0.161 0.237- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.79 60 2.79 48 2.80 37 2.80
42 2.82
53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 49 2.79 55 2.80
62 2.80 51 2.81
54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.81 40 2.81
47 2.82
55 0.909 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.80
34 2.81
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 64 2.76 52 2.77 54 2.77 37 2.80 38 2.81
40 2.82
57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.76 59 2.77 51 2.77 58 2.78 46 2.80 35 2.81
39 2.81
58 0.912 0.412 0.237- 60 2.73 51 2.74 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.75 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.81 48 2.81
44 2.82
60 0.666 0.412 0.235- 58 2.73 59 2.75 64 2.77 44 2.77 41 2.78 52 2.79 42 2.79 49 2.82
62 2.82
61 0.412 0.914 0.237- 62 2.72 50 2.74 56 2.76 57 2.76 63 2.77 64 2.78 39 2.80 38 2.81
45 2.83
62 0.413 0.668 0.234- 66 2.39 61 2.72 64 2.74 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80
60 2.82 49 2.84
63 0.161 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.82
47 2.82
64 0.662 0.663 0.237- 62 2.74 55 2.75 56 2.76 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.541 0.397 0.319- 69 0.98 66 1.56
66 0.448 0.554 0.307- 69 1.02 65 1.56 62 2.39 49 2.78
67 0.254 0.494 0.324- 70 0.99 68 1.55
68 0.107 0.624 0.322- 70 0.98 67 1.55 53 2.73
69 0.444 0.466 0.312- 65 0.98 66 1.02
70 0.155 0.521 0.323- 68 0.98 67 0.99
71 0.590 0.404 0.387-
72 0.328 0.534 0.404-
73 0.464 0.411 0.404-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661149440 0.663285120 0.000689870
0.411291740 0.913271560 0.000408900
0.411434840 0.663409280 0.000723080
0.161195120 0.913360410 0.000660200
0.911345910 0.413127830 0.000777940
0.911626540 0.163039120 0.001005680
0.661469270 0.413199200 0.000755000
0.161548150 0.163414600 0.000840780
0.911180340 0.913268510 0.000760950
0.910961250 0.663257880 0.000575260
0.661276770 0.913090070 0.000636090
0.161164710 0.663390260 0.000543790
0.661518260 0.162847000 0.000859590
0.411551140 0.412980660 0.000581690
0.411231550 0.163046900 0.000939140
0.161365310 0.412923830 0.000829150
0.744740100 0.746156240 0.079709350
0.744956160 0.496165450 0.079742000
0.495067630 0.746379560 0.079702790
0.994983780 0.496074140 0.079692820
0.495045350 0.996104350 0.079787000
0.245665860 0.246692170 0.080444780
0.245174950 0.996584160 0.079562290
0.995754990 0.246358380 0.079992810
0.495413330 0.495794740 0.079495260
0.244890690 0.746312660 0.079307100
0.245285640 0.495937520 0.079401660
0.994707470 0.746085340 0.079423950
0.745089330 0.246065410 0.079757700
0.744573710 0.996345130 0.079909350
0.494903400 0.246260450 0.079910000
0.994802680 0.996526110 0.079849680
0.329009560 0.329772520 0.158041330
0.078116470 0.579255020 0.156624260
0.078996060 0.329239740 0.157968450
0.828204380 0.578786780 0.157310710
0.578085010 0.079261900 0.157811950
0.578434570 0.829280900 0.157542060
0.328435920 0.079319600 0.157703480
0.828092940 0.830077860 0.157236290
0.579455390 0.578744350 0.157110310
0.579956340 0.328205500 0.157091770
0.328777840 0.580096900 0.156197450
0.830156550 0.327979660 0.157253390
0.327198070 0.831504900 0.156696500
0.078683740 0.079800160 0.157751170
0.077455720 0.831116530 0.156821900
0.828715710 0.079431720 0.157701350
0.410914920 0.412600230 0.234312240
0.411927620 0.160470270 0.237252690
0.158268060 0.413807970 0.236691590
0.662700970 0.161166530 0.236808650
0.160350850 0.666192510 0.233885710
0.911439440 0.912877870 0.237050590
0.909299170 0.664119780 0.235602130
0.661586470 0.912330040 0.237043520
0.161809000 0.162013370 0.237284720
0.911513920 0.412337440 0.237066950
0.912483810 0.161857140 0.237172100
0.665525070 0.411740500 0.235367850
0.411835700 0.913588600 0.237023670
0.412547510 0.667584780 0.234317570
0.161477790 0.913821420 0.236928560
0.662408140 0.662689730 0.237069160
0.540706420 0.397072390 0.318582810
0.447650020 0.554497170 0.306966620
0.254217350 0.493964950 0.324052910
0.106595190 0.623672250 0.322253750
0.443710930 0.465558600 0.311641090
0.154519820 0.521322360 0.322612690
0.590172040 0.404090720 0.386611770
0.328323950 0.533755030 0.403799100
0.464040300 0.410559700 0.404244960
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66114944 0.66328512 0.00068987
0.41129174 0.91327156 0.00040890
0.41143484 0.66340928 0.00072308
0.16119512 0.91336041 0.00066020
0.91134591 0.41312783 0.00077794
0.91162654 0.16303912 0.00100568
0.66146927 0.41319920 0.00075500
0.16154815 0.16341460 0.00084078
0.91118034 0.91326851 0.00076095
0.91096125 0.66325788 0.00057526
0.66127677 0.91309007 0.00063609
0.16116471 0.66339026 0.00054379
0.66151826 0.16284700 0.00085959
0.41155114 0.41298066 0.00058169
0.41123155 0.16304690 0.00093914
0.16136531 0.41292383 0.00082915
0.74474010 0.74615624 0.07970935
0.74495616 0.49616545 0.07974200
0.49506763 0.74637956 0.07970279
0.99498378 0.49607414 0.07969282
0.49504535 0.99610435 0.07978700
0.24566586 0.24669217 0.08044478
0.24517495 0.99658416 0.07956229
0.99575499 0.24635838 0.07999281
0.49541333 0.49579474 0.07949526
0.24489069 0.74631266 0.07930710
0.24528564 0.49593752 0.07940166
0.99470747 0.74608534 0.07942395
0.74508933 0.24606541 0.07975770
0.74457371 0.99634513 0.07990935
0.49490340 0.24626045 0.07991000
0.99480268 0.99652611 0.07984968
0.32900956 0.32977252 0.15804133
0.07811647 0.57925502 0.15662426
0.07899606 0.32923974 0.15796845
0.82820438 0.57878678 0.15731071
0.57808501 0.07926190 0.15781195
0.57843457 0.82928090 0.15754206
0.32843592 0.07931960 0.15770348
0.82809294 0.83007786 0.15723629
0.57945539 0.57874435 0.15711031
0.57995634 0.32820550 0.15709177
0.32877784 0.58009690 0.15619745
0.83015655 0.32797966 0.15725339
0.32719807 0.83150490 0.15669650
0.07868374 0.07980016 0.15775117
0.07745572 0.83111653 0.15682190
0.82871571 0.07943172 0.15770135
0.41091492 0.41260023 0.23431224
0.41192762 0.16047027 0.23725269
0.15826806 0.41380797 0.23669159
0.66270097 0.16116653 0.23680865
0.16035085 0.66619251 0.23388571
0.91143944 0.91287787 0.23705059
0.90929917 0.66411978 0.23560213
0.66158647 0.91233004 0.23704352
0.16180900 0.16201337 0.23728472
0.91151392 0.41233744 0.23706695
0.91248381 0.16185714 0.23717210
0.66552507 0.41174050 0.23536785
0.41183570 0.91358860 0.23702367
0.41254751 0.66758478 0.23431757
0.16147779 0.91382142 0.23692856
0.66240814 0.66268973 0.23706916
0.54070642 0.39707239 0.31858281
0.44765002 0.55449717 0.30696662
0.25421735 0.49396495 0.32405291
0.10659519 0.62367225 0.32225375
0.44371093 0.46555860 0.31164109
0.15451982 0.52132236 0.32261269
0.59017204 0.40409072 0.38661177
0.32832395 0.53375503 0.40379910
0.46404030 0.41055970 0.40424496
position of ions in cartesian coordinates (Angst):
11.00698474 6.36855633 0.02004239
9.62262476 8.76881027 0.01187953
8.23911240 6.36974846 0.02100722
6.85032127 8.76966337 0.01918040
12.39415352 3.96666196 0.02260103
11.01091073 1.56542607 0.02921743
9.62419202 3.96734723 0.02193457
2.69694863 1.56903126 0.02442669
15.16482241 8.76878099 0.02210743
13.77647211 6.36829478 0.01671269
12.39317753 8.76706769 0.01847995
5.46428724 6.36956583 0.01579841
8.23692042 1.56358142 0.02497316
6.85216342 3.96524891 0.01689950
5.46312501 1.56550077 0.02728428
4.07806329 3.96470325 0.02408881
12.39313782 7.16424642 2.31574883
11.00972197 4.76395071 2.31669739
9.62628226 7.16639063 2.31555825
13.78124683 4.76307399 2.31526860
11.01037198 9.56413233 2.31800475
4.09119820 2.36862389 2.33711485
8.24274383 9.56873925 2.31147638
12.40551048 2.36541899 2.32398403
8.24101074 4.76039132 2.30952900
6.85222487 7.16574829 2.30406250
5.46866173 4.76176223 2.30680970
15.16410785 7.16356567 2.30745727
9.62478150 2.36260603 2.31715352
13.77820252 9.56644419 2.32155931
6.85207649 2.36447871 2.32157820
16.55346916 9.56818188 2.31982576
5.47577313 3.16632291 4.59148175
4.07714032 5.56173825 4.55031244
2.70094520 3.16120740 4.58936441
12.39069376 5.55724243 4.57025547
6.84855461 0.76103603 4.58481770
11.01012251 7.96237088 4.57697675
4.08104015 0.76159004 4.58166639
13.78247762 7.97002292 4.56809339
9.63260355 5.55683504 4.56443337
8.24930810 3.15127711 4.56389474
6.86086460 5.56982159 4.53791258
11.02200069 3.14910870 4.56859019
8.23701737 7.98372470 4.55241119
1.31472685 0.76620415 4.58305190
5.46599619 7.97999575 4.55605436
9.62821332 0.76266656 4.58160451
6.84300082 3.96159619 6.80733560
5.45655885 1.54076116 6.89276277
4.04862558 3.97319235 6.87646146
8.24071740 1.54744633 6.87986233
5.47079818 6.39647174 6.79494388
15.16552953 8.76503024 6.88689128
13.76282269 6.37657035 6.84481002
12.39239796 8.75977023 6.88668587
2.69207300 1.55557730 6.89369332
12.39163474 3.95907301 6.88736657
11.01386295 1.55407725 6.89042143
9.66107204 3.95334146 6.83800362
9.63041309 8.77185434 6.88610918
8.27459513 6.40983967 6.80749045
6.85601079 8.77408977 6.88334601
11.01763930 6.36283967 6.88743078
8.19590831 3.81250507 9.25559888
8.03687768 5.32402485 8.91812055
5.55675185 4.74282253 9.41451847
4.63910569 5.98821191 9.36224854
7.50017892 4.47007792 9.05392517
4.60306980 5.00549570 9.37267661
8.78323441 3.87989182 11.23200421
6.59893856 5.12486843 11.73133760
7.42068498 3.94200397 11.74429090
--------------------------------------------------------------------------------------------------------
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 4642 (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) : 0.4223828E+04 (-0.2538481E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.599805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741912
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403293.10243403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65773038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00219154
eigenvalues EBANDS = 2467.59119160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.82814380 eV
energy without entropy = 4223.83033534 energy(sigma->0) = 4223.82887432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328260E+04 (-0.3924784E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.599805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741912
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403293.10243403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65773038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00316411
eigenvalues EBANDS = -1860.67447014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.43216229 eV
energy without entropy = -104.43532640 energy(sigma->0) = -104.43321699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3224795E+03 (-0.3011590E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.599805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741912
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403293.10243403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65773038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01129599
eigenvalues EBANDS = -2183.16209313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.91165341 eV
energy without entropy = -426.92294939 energy(sigma->0) = -426.91541874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8509335E+01 (-0.8410390E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.599805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741912
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403293.10243403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65773038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01353527
eigenvalues EBANDS = -2191.67366778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.42098877 eV
energy without entropy = -435.43452405 energy(sigma->0) = -435.42550053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.2898133E+00 (-0.2891001E+00)
number of electron 674.0000009 magnetization 69.8765950
augmentation part 188.3411055 magnetization 53.5898796
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.599805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99784E+01 rms(broyden)= 0.99780E+01
rms(prec ) = 0.10053E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741912
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403293.10243403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65773038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01362242
eigenvalues EBANDS = -2191.96356822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.71080206 eV
energy without entropy = -435.72442448 energy(sigma->0) = -435.71534287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.4672483E+02 (-0.1108887E+02)
number of electron 674.0000010 magnetization 67.1475615
augmentation part 199.3452037 magnetization 50.4130122
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.811302 electrons x Angstroem
Tr[quadrupol] -14382.022202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019256 eV
added-field ion interaction 6.799758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72838E+01 rms(broyden)= 0.72832E+01
rms(prec ) = 0.78046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.43277340
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402450.74368941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92311551
PAW double counting = 52095.47649760 -50387.43289903
entropy T*S EENTRO = 0.01415601
eigenvalues EBANDS = -2908.83042947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98597082 eV
energy without entropy = -389.00012683 energy(sigma->0) = -388.99068949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11310
total energy-change (2. order) :-0.4092351E+03 (-0.4326770E+02)
number of electron 674.0000008 magnetization 65.6349399
augmentation part 181.7985620 magnetization 45.8262228
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.420211 electrons x Angstroem
Tr[quadrupol] -14389.998076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.205859 eV
added-field ion interaction -321.985472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14801E+02 rms(broyden)= 0.14801E+02
rms(prec ) = 0.19911E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6066
1.0633 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1030.46094043
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403268.46967325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.15112278
PAW double counting = 56029.34608168 -54354.27317282
entropy T*S EENTRO = -0.01507923
eigenvalues EBANDS = -2129.59578726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -798.22106311 eV
energy without entropy = -798.20598388 energy(sigma->0) = -798.21603670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10022
total energy-change (2. order) : 0.2991911E+03 (-0.1148604E+02)
number of electron 674.0000009 magnetization 62.8218900
augmentation part 195.8154993 magnetization 50.6137529
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.345553 electrons x Angstroem
Tr[quadrupol] -14398.251248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.160949 eV
added-field ion interaction 103.637394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91534E+01 rms(broyden)= 0.91531E+01
rms(prec ) = 0.10312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6276
1.3979 0.3228 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1457.12871628
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403013.60162591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.64343467
PAW double counting = 57981.95793744 -56331.36081787
entropy T*S EENTRO = -0.01318532
eigenvalues EBANDS = -2486.95888924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.02992541 eV
energy without entropy = -499.01674008 energy(sigma->0) = -499.02553030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.8009595E+02 (-0.6649211E+01)
number of electron 674.0000009 magnetization 60.1720578
augmentation part 200.1683212 magnetization 49.8346115
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.356962 electrons x Angstroem
Tr[quadrupol] -14375.453614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003728 eV
added-field ion interaction -12.577137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57682E+01 rms(broyden)= 0.57679E+01
rms(prec ) = 0.77204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
1.7029 0.6457 0.3804 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.07140641
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402387.75521608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.55478704
PAW double counting = 60752.96254682 -59132.22334507
entropy T*S EENTRO = -0.02617059
eigenvalues EBANDS = -2891.69248972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.93397663 eV
energy without entropy = -418.90780605 energy(sigma->0) = -418.92525310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10287
total energy-change (2. order) : 0.3308896E+02 (-0.4078387E+01)
number of electron 674.0000009 magnetization 58.4254060
augmentation part 200.1400132 magnetization 43.5079707
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.172572 electrons x Angstroem
Tr[quadrupol] -14402.485054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.138085 eV
added-field ion interaction -57.101626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40493E+01 rms(broyden)= 0.40490E+01
rms(prec ) = 0.57709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
1.8370 0.5775 0.5775 0.3621 0.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.41255955
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403001.47476086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.79430332
PAW double counting = 61252.38910885 -59624.85284330
entropy T*S EENTRO = 0.00361421
eigenvalues EBANDS = -2211.29149916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.84501284 eV
energy without entropy = -385.84862705 energy(sigma->0) = -385.84621758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) : 0.8792332E+00 (-0.2292224E+01)
number of electron 674.0000010 magnetization 56.7506674
augmentation part 199.5762828 magnetization 40.7360801
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.561872 electrons x Angstroem
Tr[quadrupol] -14413.071211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009236 eV
added-field ion interaction -23.149691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44875E+01 rms(broyden)= 0.44873E+01
rms(prec ) = 0.56859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6739
2.1145 0.7053 0.4355 0.4355 0.1263 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.49334373
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403210.00785441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.63254075
PAW double counting = 61735.67591697 -60109.78152412
entropy T*S EENTRO = -0.00606505
eigenvalues EBANDS = -2035.14664208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.96577965 eV
energy without entropy = -384.95971460 energy(sigma->0) = -384.96375796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10006
total energy-change (2. order) : 0.9308470E+01 (-0.7477760E+00)
number of electron 674.0000010 magnetization 55.7571126
augmentation part 200.5755094 magnetization 39.5020431
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.179406 electrons x Angstroem
Tr[quadrupol] -14405.619189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000942 eV
added-field ion interaction 7.926991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29808E+01 rms(broyden)= 0.29801E+01
rms(prec ) = 0.38109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.0731 0.5694 0.5694 0.4374 0.4374 0.1257 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.57831994
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403025.76510363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03696366
PAW double counting = 62437.62206510 -60820.36940539
entropy T*S EENTRO = 0.00387113
eigenvalues EBANDS = -2230.93852549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.65731013 eV
energy without entropy = -375.66118126 energy(sigma->0) = -375.65860051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) : 0.9688212E+00 (-0.3307464E+00)
number of electron 674.0000010 magnetization 55.0895068
augmentation part 200.9426165 magnetization 39.3502455
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.379135 electrons x Angstroem
Tr[quadrupol] -14400.471340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004205 eV
added-field ion interaction 14.489568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23703E+01 rms(broyden)= 0.23703E+01
rms(prec ) = 0.30349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
2.0797 0.5332 0.5332 0.5874 0.1259 0.3799 0.3799 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.13763410
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402911.27515137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35125953
PAW double counting = 62318.37883730 -60700.57140026
entropy T*S EENTRO = -0.00131492
eigenvalues EBANDS = -2349.88285791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.68848896 eV
energy without entropy = -374.68717405 energy(sigma->0) = -374.68805066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10133
total energy-change (2. order) : 0.1417173E+01 (-0.1366443E+00)
number of electron 674.0000010 magnetization 53.6204053
augmentation part 201.0202354 magnetization 37.9380127
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.417898 electrons x Angstroem
Tr[quadrupol] -14397.478791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005109 eV
added-field ion interaction 18.464670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15619E+01 rms(broyden)= 0.15618E+01
rms(prec ) = 0.18679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
2.1148 0.7484 0.7484 0.5873 0.4312 0.4312 0.1258 0.2583 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.11183180
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402849.68968560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.85720768
PAW double counting = 62311.71973163 -60693.86448351
entropy T*S EENTRO = -0.01135600
eigenvalues EBANDS = -2412.56906691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.27131636 eV
energy without entropy = -373.25996036 energy(sigma->0) = -373.26753102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.3537295E+01 (-0.1343144E+00)
number of electron 674.0000010 magnetization 51.6346768
augmentation part 201.1351363 magnetization 36.0788420
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.510794 electrons x Angstroem
Tr[quadrupol] -14391.720839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007633 eV
added-field ion interaction 16.473209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12566E+01 rms(broyden)= 0.12565E+01
rms(prec ) = 0.13617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
2.0937 0.9228 0.9228 0.5277 0.5277 0.3774 0.3774 0.1258 0.2149 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.11784746
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402748.10742360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.36235771
PAW double counting = 62393.10224905 -60775.97862168
entropy T*S EENTRO = -0.00634386
eigenvalues EBANDS = -2511.47318083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.80861119 eV
energy without entropy = -376.80226733 energy(sigma->0) = -376.80649657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) :-0.5505587E+01 (-0.1184855E+00)
number of electron 674.0000010 magnetization 48.7653606
augmentation part 201.0419830 magnetization 33.4921330
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.600184 electrons x Angstroem
Tr[quadrupol] -14389.640479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010538 eV
added-field ion interaction 17.565342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13764E+01 rms(broyden)= 0.13764E+01
rms(prec ) = 0.16622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6568
1.9400 1.1510 1.1510 0.6471 0.6471 0.3898 0.3898 0.1258 0.3273 0.2677
0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.20707449
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402719.21368104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.08571807
PAW double counting = 62390.88999278 -60772.53609187
entropy T*S EENTRO = -0.01018760
eigenvalues EBANDS = -2544.91152747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31419809 eV
energy without entropy = -382.30401049 energy(sigma->0) = -382.31080222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) :-0.5378871E+01 (-0.2139213E+00)
number of electron 674.0000010 magnetization 46.4663410
augmentation part 200.5626749 magnetization 31.7446963
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.630714 electrons x Angstroem
Tr[quadrupol] -14391.052358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011638 eV
added-field ion interaction 33.513290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10355E+01 rms(broyden)= 0.10355E+01
rms(prec ) = 0.11743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
1.8176 1.8176 0.9555 0.6797 0.6797 0.5723 0.3740 0.3740 0.1258 0.2662
0.2281 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.15392289
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402762.73404318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.64139372
PAW double counting = 62303.09345050 -60681.62618966
entropy T*S EENTRO = -0.00322954
eigenvalues EBANDS = -2522.39287808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.69306879 eV
energy without entropy = -387.68983925 energy(sigma->0) = -387.69199227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) :-0.3328269E+01 (-0.9670786E-01)
number of electron 674.0000010 magnetization 44.5042301
augmentation part 200.3907777 magnetization 30.1545817
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.671326 electrons x Angstroem
Tr[quadrupol] -14391.770933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013185 eV
added-field ion interaction 43.683141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66920E+00 rms(broyden)= 0.66918E+00
rms(prec ) = 0.71073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6759
1.9514 1.9514 0.9377 0.6649 0.6649 0.6700 0.3967 0.3967 0.3527 0.1258
0.2448 0.2448 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.32222767
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402780.10826786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14546311
PAW double counting = 62269.13278339 -60646.59270423
entropy T*S EENTRO = -0.01150014
eigenvalues EBANDS = -2517.08384439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02133788 eV
energy without entropy = -391.00983775 energy(sigma->0) = -391.01750450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) :-0.2982274E+01 (-0.4423147E-01)
number of electron 674.0000010 magnetization 41.7892481
augmentation part 200.4196609 magnetization 28.0604922
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.704468 electrons x Angstroem
Tr[quadrupol] -14391.268011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014518 eV
added-field ion interaction 47.941545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64189E+00 rms(broyden)= 0.64188E+00
rms(prec ) = 0.71051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6984
2.1110 2.1110 0.6980 0.6980 0.7726 0.7726 0.6927 0.4074 0.4074 0.1258
0.3118 0.2563 0.2275 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.57929750
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402766.42377612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.78867024
PAW double counting = 62270.20708368 -60648.01651641
entropy T*S EENTRO = -0.01485230
eigenvalues EBANDS = -2535.29802302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.00361188 eV
energy without entropy = -393.98875958 energy(sigma->0) = -393.99866111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.3129710E+01 (-0.8664627E-01)
number of electron 674.0000010 magnetization 38.2284608
augmentation part 200.4511739 magnetization 25.5217776
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.705416 electrons x Angstroem
Tr[quadrupol] -14390.869884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014558 eV
added-field ion interaction 48.006029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69610E+00 rms(broyden)= 0.69610E+00
rms(prec ) = 0.79440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
2.2933 2.2933 1.0115 1.0115 0.6941 0.6941 0.6257 0.3971 0.3971 0.3617
0.1258 0.2779 0.2505 0.2231 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.64374244
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402757.91507494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.61837703
PAW double counting = 62237.47795358 -60615.49281699
entropy T*S EENTRO = -0.01646944
eigenvalues EBANDS = -2544.62353822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.13332198 eV
energy without entropy = -397.11685254 energy(sigma->0) = -397.12783217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12019
total energy-change (2. order) :-0.3012719E+01 (-0.1218529E+00)
number of electron 674.0000010 magnetization 34.8670162
augmentation part 200.4354871 magnetization 23.4881371
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.682022 electrons x Angstroem
Tr[quadrupol] -14391.008216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013608 eV
added-field ion interaction 42.344254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65684E+00 rms(broyden)= 0.65683E+00
rms(prec ) = 0.74002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7482
2.4862 2.4862 1.2012 1.2012 0.6734 0.6734 0.5709 0.5709 0.3885 0.3885
0.1258 0.3294 0.2520 0.2324 0.1852 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.98291708
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402766.08542531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.56282270
PAW double counting = 62169.04743387 -60546.93287698
entropy T*S EENTRO = -0.01854144
eigenvalues EBANDS = -2531.87687538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.14604090 eV
energy without entropy = -400.12749947 energy(sigma->0) = -400.13986043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11815
total energy-change (2. order) :-0.2832802E+01 (-0.9752584E-01)
number of electron 674.0000010 magnetization 29.4284264
augmentation part 200.3256255 magnetization 19.1972846
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.592303 electrons x Angstroem
Tr[quadrupol] -14391.487695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010263 eV
added-field ion interaction 26.170673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55983E+00 rms(broyden)= 0.55982E+00
rms(prec ) = 0.62766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
4.0328 2.3212 1.4033 1.4033 0.6764 0.6764 0.6715 0.6715 0.3948 0.3948
0.4291 0.1258 0.2953 0.2558 0.2303 0.1854 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.81268039
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402790.66432786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.46961879
PAW double counting = 62091.25367375 -60468.72340559
entropy T*S EENTRO = -0.01382248
eigenvalues EBANDS = -2492.28776428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.97884272 eV
energy without entropy = -402.96502024 energy(sigma->0) = -402.97423523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12851
total energy-change (2. order) :-0.4165882E+01 (-0.1979026E+00)
number of electron 674.0000010 magnetization 26.1138831
augmentation part 200.0951542 magnetization 18.1732671
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.324455 electrons x Angstroem
Tr[quadrupol] -14393.691374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003080 eV
added-field ion interaction 14.335919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69527E+00 rms(broyden)= 0.69526E+00
rms(prec ) = 0.82141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
4.7463 2.4381 1.4595 1.4595 0.6829 0.6829 0.6672 0.6672 0.5093 0.3933
0.3933 0.1258 0.2983 0.2612 0.2325 0.2218 0.1852 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.98511059
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402840.95096878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.44996638
PAW double counting = 61968.87349330 -60345.79356782
entropy T*S EENTRO = -0.02537128
eigenvalues EBANDS = -2431.85789148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.14472454 eV
energy without entropy = -407.11935326 energy(sigma->0) = -407.13626744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11804
total energy-change (2. order) :-0.1604921E+01 (-0.6650391E-01)
number of electron 674.0000010 magnetization 25.5239696
augmentation part 199.9761939 magnetization 19.1751257
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.110298 electrons x Angstroem
Tr[quadrupol] -14395.595834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction 4.215316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70552E+00 rms(broyden)= 0.70551E+00
rms(prec ) = 0.84528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8230
4.7073 2.4059 1.4498 1.4498 0.6819 0.6819 0.6716 0.6716 0.5070 0.3935
0.3935 0.1258 0.3007 0.2611 0.2364 0.2269 0.1853 0.1968 0.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.86723067
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402878.85233321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28728446
PAW double counting = 61879.95687186 -60256.48786479
entropy T*S EENTRO = -0.02281522
eigenvalues EBANDS = -2384.67252424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.74964592 eV
energy without entropy = -408.72683069 energy(sigma->0) = -408.74204084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10575
total energy-change (2. order) :-0.3991678E-01 (-0.4533704E-02)
number of electron 674.0000010 magnetization 25.5882800
augmentation part 199.9600778 magnetization 19.5031675
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.065531 electrons x Angstroem
Tr[quadrupol] -14396.075401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 2.308912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68345E+00 rms(broyden)= 0.68345E+00
rms(prec ) = 0.81777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
4.6924 2.3918 1.4430 1.4430 0.6823 0.6823 0.6753 0.6753 0.3767 0.5196
0.3934 0.3934 0.3016 0.1258 0.2647 0.2406 0.2284 0.1853 0.1975 0.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.96105771
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402886.91049366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29480818
PAW double counting = 61862.50179395 -60238.96037092
entropy T*S EENTRO = -0.02214374
eigenvalues EBANDS = -2374.82871877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.78956270 eV
energy without entropy = -408.76741896 energy(sigma->0) = -408.78218145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) : 0.6545754E-01 (-0.1074208E-02)
number of electron 674.0000010 magnetization 25.5625553
augmentation part 199.9589131 magnetization 19.4510417
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.069570 electrons x Angstroem
Tr[quadrupol] -14396.019392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 2.451229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68436E+00 rms(broyden)= 0.68436E+00
rms(prec ) = 0.82004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7848
4.7092 2.4005 1.4364 1.4364 0.6053 0.6825 0.6825 0.6798 0.6798 0.5248
0.3934 0.3934 0.1258 0.3015 0.2646 0.2386 0.2284 0.1853 0.1973 0.1573
0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.10335808
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402886.03975793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35845361
PAW double counting = 61864.05590285 -60240.51937840
entropy T*S EENTRO = -0.02221731
eigenvalues EBANDS = -2375.83497062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.72410516 eV
energy without entropy = -408.70188785 energy(sigma->0) = -408.71669939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11784
total energy-change (2. order) :-0.6760811E-03 (-0.1663518E-03)
number of electron 674.0000010 magnetization 26.1427147
augmentation part 199.9572275 magnetization 20.0439470
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.067753 electrons x Angstroem
Tr[quadrupol] -14396.042674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 2.387208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68389E+00 rms(broyden)= 0.68389E+00
rms(prec ) = 0.81939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8088
4.8270 2.3739 1.2741 1.4405 1.4405 0.6856 0.6856 0.6682 0.6682 0.5488
0.3937 0.3937 0.3419 0.3419 0.1258 0.3027 0.2610 0.2419 0.2282 0.1853
0.1968 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.03934441
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402886.52264490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36083343
PAW double counting = 61864.05263372 -60240.51745320
entropy T*S EENTRO = -0.02217356
eigenvalues EBANDS = -2375.28982569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.72478124 eV
energy without entropy = -408.70260769 energy(sigma->0) = -408.71739006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11161
total energy-change (2. order) : 0.1527990E+00 (-0.5895770E-03)
number of electron 674.0000010 magnetization 28.6567751
augmentation part 199.9759977 magnetization 22.2484565
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.103037 electrons x Angstroem
Tr[quadrupol] -14395.596448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction 3.630402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68670E+00 rms(broyden)= 0.68670E+00
rms(prec ) = 0.81904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8828
4.8045 3.1777 2.3532 1.4308 1.4308 0.6966 0.6966 0.6420 0.6420 0.6089
0.5202 0.5202 0.3932 0.3932 0.1258 0.3035 0.2922 0.2503 0.2310 0.1853
0.2046 0.2004 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.28236248
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402877.67599648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49674381
PAW double counting = 61877.07510562 -60253.56975547
entropy T*S EENTRO = -0.02359688
eigenvalues EBANDS = -2385.33134984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.57198222 eV
energy without entropy = -408.54838533 energy(sigma->0) = -408.56411659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15400
total energy-change (2. order) : 0.7077520E+00 (-0.7697615E-02)
number of electron 674.0000010 magnetization 30.1848142
augmentation part 200.0247577 magnetization 22.4457522
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.239662 electrons x Angstroem
Tr[quadrupol] -14393.938649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001680 eV
added-field ion interaction 9.874331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67787E+00 rms(broyden)= 0.67786E+00
rms(prec ) = 0.80321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9224
4.8734 4.3584 2.3838 1.4297 1.4297 0.7031 0.7031 0.6550 0.6550 0.5348
0.5348 0.6040 0.3912 0.3912 0.3913 0.3913 0.1258 0.2982 0.2551 0.2355
0.2255 0.1850 0.1934 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.52492147
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402846.26508514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.18559245
PAW double counting = 61916.96734014 -60293.41913900
entropy T*S EENTRO = -0.02244609
eigenvalues EBANDS = -2423.00991862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.86423022 eV
energy without entropy = -407.84178414 energy(sigma->0) = -407.85674820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14329
total energy-change (2. order) : 0.8901202E-01 (-0.2614431E-02)
number of electron 674.0000010 magnetization 32.9689412
augmentation part 200.0414617 magnetization 24.4649898
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.299750 electrons x Angstroem
Tr[quadrupol] -14393.100801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002629 eV
added-field ion interaction 11.455649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67565E+00 rms(broyden)= 0.67564E+00
rms(prec ) = 0.79186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9788
6.0031 4.8937 2.4317 1.4323 1.4323 0.7357 0.7357 0.6696 0.6696 0.6785
0.6785 0.5060 0.5060 0.3925 0.3925 0.4102 0.1258 0.2975 0.2551 0.2360
0.2250 0.2000 0.1851 0.1889 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.10529164
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402830.67755436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.33802482
PAW double counting = 61925.83462813 -60302.16537393
entropy T*S EENTRO = -0.01815127
eigenvalues EBANDS = -2440.36658778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.77521820 eV
energy without entropy = -407.75706693 energy(sigma->0) = -407.76916778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15351
total energy-change (2. order) : 0.2851166E+00 (-0.5360013E-02)
number of electron 674.0000010 magnetization 30.1525375
augmentation part 200.0637770 magnetization 20.6152406
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.389561 electrons x Angstroem
Tr[quadrupol] -14391.763675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004440 eV
added-field ion interaction 13.725706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69772E+00 rms(broyden)= 0.69772E+00
rms(prec ) = 0.80215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8898
5.2622 3.6081 2.3723 1.4286 1.4286 0.8138 0.7146 0.7146 0.6246 0.6246
0.6693 0.6693 0.6455 0.4948 0.3924 0.3924 0.3736 0.1258 0.2977 0.2545
0.2359 0.2249 0.2009 0.1850 0.1903 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.37353709
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402805.75361425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.80790511
PAW double counting = 61937.27389732 -60313.44019549
entropy T*S EENTRO = -0.00771487
eigenvalues EBANDS = -2467.91842112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.49010165 eV
energy without entropy = -407.48238678 energy(sigma->0) = -407.48753003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14454
total energy-change (2. order) :-0.6989666E+00 (-0.4107413E-02)
number of electron 674.0000010 magnetization 15.1950420
augmentation part 200.0373085 magnetization 6.6786812
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.277840 electrons x Angstroem
Tr[quadrupol] -14393.331373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002258 eV
added-field ion interaction 9.789350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66562E+00 rms(broyden)= 0.66561E+00
rms(prec ) = 0.76812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0354
8.4722 2.6766 2.6766 2.2635 1.5052 1.5052 0.7973 0.7973 0.6829 0.6829
0.7228 0.6440 0.6440 0.5262 0.3928 0.3928 0.3649 0.1258 0.3156 0.2992
0.2542 0.2336 0.2232 0.1928 0.1928 0.1858 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.43936234
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402833.67671192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.00084256
PAW double counting = 61912.65867282 -60288.87936546
entropy T*S EENTRO = -0.01474002
eigenvalues EBANDS = -2435.89163311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.18906823 eV
energy without entropy = -408.17432821 energy(sigma->0) = -408.18415489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17895
total energy-change (2. order) :-0.3973835E+01 (-0.1741107E+00)
number of electron 674.0000010 magnetization 14.5580036
augmentation part 199.0957281 magnetization 12.3407089
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.407510 electrons x Angstroem
Tr[quadrupol] -14402.861968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004858 eV
added-field ion interaction -11.926425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10224E+01 rms(broyden)= 0.10205E+01
rms(prec ) = 0.11831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
8.4934 2.7057 2.7057 2.2779 1.5029 1.5029 0.7998 0.7998 0.6828 0.6828
0.7244 0.6425 0.6425 0.5243 0.3928 0.3928 0.3667 0.1258 0.3143 0.3003
0.2541 0.2335 0.2232 0.1929 0.1929 0.1858 0.1844 0.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.72098722
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402997.46262315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01376049
PAW double counting = 61759.67312670 -60136.15950190
entropy T*S EENTRO = -0.00047361
eigenvalues EBANDS = -2251.12268387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.16290357 eV
energy without entropy = -412.16242995 energy(sigma->0) = -412.16274570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14726
total energy-change (2. order) : 0.4284990E+00 (-0.5263219E-02)
number of electron 674.0000010 magnetization 14.5267276
augmentation part 199.1362595 magnetization 12.5153524
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.341241 electrons x Angstroem
Tr[quadrupol] -14401.887124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003407 eV
added-field ion interaction -23.222662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97528E+00 rms(broyden)= 0.97520E+00
rms(prec ) = 0.11226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9945
8.6111 2.8062 2.8062 2.2539 1.5164 1.5164 0.6828 0.6828 0.7657 0.7657
0.6734 0.6734 0.6914 0.5490 0.3927 0.3927 0.2479 0.2479 0.3577 0.1258
0.3212 0.2955 0.2544 0.2335 0.2233 0.1926 0.1926 0.1856 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.42620240
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402983.32122061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99648371
PAW double counting = 61727.14913037 -60103.55177213
entropy T*S EENTRO = 0.00140020
eigenvalues EBANDS = -2253.60913302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73440452 eV
energy without entropy = -411.73580472 energy(sigma->0) = -411.73487126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12390
total energy-change (2. order) : 0.2588699E+00 (-0.1357744E-02)
number of electron 674.0000010 magnetization 5.4119212
augmentation part 199.9439679 magnetization 3.3013955
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.253674 electrons x Angstroem
Tr[quadrupol] -14401.093351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001883 eV
added-field ion interaction -22.561467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54793E+00 rms(broyden)= 0.54471E+00
rms(prec ) = 0.55700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
11.1552 2.9329 2.9329 2.1859 1.5706 1.5706 0.8666 0.8666 0.6845 0.6845
0.6685 0.6685 0.5437 0.5437 0.3930 0.3930 0.3996 0.2395 0.2395 0.1258
0.3338 0.2946 0.2562 0.2388 0.2388 0.2261 0.1934 0.1907 0.1854 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.08892154
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402964.48259578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98917825
PAW double counting = 61729.29540706 -60105.78542141
entropy T*S EENTRO = 0.00826999
eigenvalues EBANDS = -2272.76379881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47553460 eV
energy without entropy = -411.48380459 energy(sigma->0) = -411.47829126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17521
total energy-change (2. order) :-0.3647636E+01 (-0.4507986E-01)
number of electron 674.0000010 magnetization 5.4767803
augmentation part 199.1043241 magnetization 4.8884967
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.700163 electrons x Angstroem
Tr[quadrupol] -14406.114312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014342 eV
added-field ion interaction -39.292509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87719E+00 rms(broyden)= 0.87577E+00
rms(prec ) = 0.10480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
11.5148 2.8571 2.8571 2.1603 1.5735 1.5735 0.8507 0.8507 0.6834 0.6834
0.6546 0.6546 0.6685 0.3393 0.3393 0.3960 0.3960 0.3990 0.3990 0.1258
0.2783 0.2783 0.3038 0.3038 0.2530 0.2341 0.2231 0.1923 0.1923 0.1855
0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.34542047
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403048.05713129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54854605
PAW double counting = 61699.16018574 -60076.04839733
entropy T*S EENTRO = 0.03268274
eigenvalues EBANDS = -2173.27898165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12317072 eV
energy without entropy = -415.15585347 energy(sigma->0) = -415.13406497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14938
total energy-change (2. order) : 0.3558306E+00 (-0.4500074E-02)
number of electron 674.0000010 magnetization 6.7676961
augmentation part 199.0664952 magnetization 6.2618798
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.717186 electrons x Angstroem
Tr[quadrupol] -14405.897776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015047 eV
added-field ion interaction -57.366248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84621E+00 rms(broyden)= 0.84615E+00
rms(prec ) = 0.10067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0880
12.1385 2.9535 2.9535 2.0451 1.6685 1.6685 1.0591 1.0591 0.6881 0.6881
0.7367 0.7367 0.6985 0.5417 0.5417 0.5540 0.3925 0.3925 0.3484 0.3484
0.1258 0.2314 0.2314 0.2832 0.2694 0.2478 0.2361 0.2242 0.1922 0.1922
0.1854 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.27097501
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403060.07303951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08874777
PAW double counting = 61724.87603224 -60101.90920277
entropy T*S EENTRO = 0.03336028
eigenvalues EBANDS = -2143.22871766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76734009 eV
energy without entropy = -414.80070037 energy(sigma->0) = -414.77846018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15516
total energy-change (2. order) :-0.1002247E+00 (-0.6004089E-02)
number of electron 674.0000010 magnetization 4.0814074
augmentation part 199.1192395 magnetization 3.5942762
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.677209 electrons x Angstroem
Tr[quadrupol] -14405.255049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013417 eV
added-field ion interaction -60.230145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85059E+00 rms(broyden)= 0.85059E+00
rms(prec ) = 0.10065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
14.6975 3.0748 3.0748 1.8488 1.8488 1.7956 1.1473 1.1473 0.8972 0.8972
0.6863 0.6863 0.5956 0.5956 0.5360 0.5360 0.3925 0.3925 0.3596 0.3596
0.2316 0.2316 0.1258 0.2912 0.2845 0.2541 0.2338 0.2240 0.2121 0.1921
0.1921 0.1854 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.40870940
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403038.88740527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63103099
PAW double counting = 61764.31177106 -60141.75887834
entropy T*S EENTRO = 0.03020294
eigenvalues EBANDS = -2160.77750014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86756481 eV
energy without entropy = -414.89776775 energy(sigma->0) = -414.87763246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16372
total energy-change (2. order) :-0.6831012E+00 (-0.1242992E-01)
number of electron 674.0000010 magnetization 1.4230425
augmentation part 199.2100676 magnetization 1.2562645
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.786221 electrons x Angstroem
Tr[quadrupol] -14406.146098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018084 eV
added-field ion interaction -72.271310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80582E+00 rms(broyden)= 0.80582E+00
rms(prec ) = 0.95695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
17.8368 2.9298 2.9298 2.0858 2.0858 1.6003 1.1181 1.1181 1.0631 1.0631
0.6855 0.6855 0.5701 0.5701 0.5489 0.5489 0.5522 0.3921 0.3921 0.3447
0.3447 0.2346 0.2346 0.1258 0.2796 0.2796 0.2515 0.2346 0.2237 0.1928
0.1928 0.1830 0.1853 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.36287753
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403037.76345068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.84971910
PAW double counting = 61781.18738554 -60159.27253802
entropy T*S EENTRO = 0.03679965
eigenvalues EBANDS = -2149.12596366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55066598 eV
energy without entropy = -415.58746563 energy(sigma->0) = -415.56293253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15559
total energy-change (2. order) :-0.4273020E-01 (-0.5665720E-02)
number of electron 674.0000010 magnetization 1.2118948
augmentation part 199.2756530 magnetization 1.2025205
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.813917 electrons x Angstroem
Tr[quadrupol] -14406.545159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019380 eV
added-field ion interaction -74.817256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78427E+00 rms(broyden)= 0.78427E+00
rms(prec ) = 0.93379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
19.4271 2.8103 2.8103 2.3075 2.3075 1.6039 1.1957 1.1957 1.0680 1.0680
0.6862 0.6862 0.6030 0.6030 0.6048 0.5502 0.5502 0.3922 0.3922 0.2346
0.2346 0.1258 0.3319 0.3319 0.2922 0.2922 0.2727 0.2524 0.2345 0.2239
0.1925 0.1925 0.1855 0.1834 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.81563497
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403028.32550034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46291064
PAW double counting = 61779.04626727 -60157.43939181
entropy T*S EENTRO = 0.03311461
eigenvalues EBANDS = -2155.36093609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59339618 eV
energy without entropy = -415.62651079 energy(sigma->0) = -415.60443439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14085
total energy-change (2. order) : 0.3325457E+00 (-0.2710940E-02)
number of electron 674.0000010 magnetization 1.5243989
augmentation part 199.2944027 magnetization 1.5279685
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.749316 electrons x Angstroem
Tr[quadrupol] -14406.155308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016426 eV
added-field ion interaction -66.643243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76188E+00 rms(broyden)= 0.76188E+00
rms(prec ) = 0.91105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
19.9879 2.8339 2.8339 2.4121 2.4121 1.6096 1.2676 1.2676 1.0504 1.0504
0.6869 0.6869 0.6421 0.6421 0.5339 0.5339 0.5240 0.5240 0.3923 0.3923
0.3802 0.3802 0.2341 0.2341 0.1258 0.2977 0.2847 0.2573 0.2378 0.2378
0.2239 0.1924 0.1924 0.1855 0.1831 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.99260244
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -403002.51622514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25191376
PAW double counting = 61788.85741598 -60167.35024879
entropy T*S EENTRO = 0.03297557
eigenvalues EBANDS = -2188.70378890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26085052 eV
energy without entropy = -415.29382609 energy(sigma->0) = -415.27184238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12938
total energy-change (2. order) : 0.1620452E+00 (-0.1318027E-02)
number of electron 674.0000010 magnetization 0.7250948
augmentation part 199.9801296 magnetization 0.7352584
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.692054 electrons x Angstroem
Tr[quadrupol] -14405.631083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014011 eV
added-field ion interaction -59.485641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18935E+00 rms(broyden)= 0.18197E+00
rms(prec ) = 0.21233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
20.7896 2.8270 2.8270 2.4409 2.4409 1.6409 1.3336 1.3336 1.0044 1.0044
0.6870 0.6870 0.7445 0.7445 0.5615 0.5615 0.5266 0.5266 0.3922 0.3922
0.3655 0.3655 0.2342 0.2342 0.1258 0.2931 0.2931 0.2593 0.2504 0.2341
0.2231 0.2062 0.1922 0.1922 0.1855 0.1833 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.15261818
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402978.68665984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08856522
PAW double counting = 61791.30743871 -60169.80505064
entropy T*S EENTRO = -0.00101899
eigenvalues EBANDS = -2219.32920256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09880536 eV
energy without entropy = -415.09778637 energy(sigma->0) = -415.09846569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12266
total energy-change (2. order) :-0.7223853E+00 (-0.1094649E-02)
number of electron 674.0000010 magnetization 0.7521156
augmentation part 200.0521952 magnetization 0.8316347
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.701546 electrons x Angstroem
Tr[quadrupol] -14405.648406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014398 eV
added-field ion interaction -58.208399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17422E+00 rms(broyden)= 0.17352E+00
rms(prec ) = 0.20641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
20.7801 2.8305 2.8305 2.4367 2.4367 1.6240 1.3437 1.3437 1.0043 1.0043
0.6870 0.6870 0.7406 0.7406 0.5658 0.5658 0.5259 0.5259 0.3922 0.3922
0.3647 0.3647 0.0437 0.2341 0.2341 0.1258 0.2938 0.2938 0.2599 0.2509
0.2340 0.2231 0.2084 0.1922 0.1922 0.1855 0.1833 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.42947329
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402970.15498711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33936852
PAW double counting = 61786.03055505 -60164.50166602
entropy T*S EENTRO = 0.00364967
eigenvalues EBANDS = -2229.14208863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82119070 eV
energy without entropy = -415.82484037 energy(sigma->0) = -415.82240725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10547
total energy-change (2. order) :-0.1214376E+00 (-0.2003078E-03)
number of electron 674.0000010 magnetization 0.7001080
augmentation part 200.0211942 magnetization 0.7072035
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.696725 electrons x Angstroem
Tr[quadrupol] -14405.565503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014201 eV
added-field ion interaction -55.729634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17081E+00 rms(broyden)= 0.17079E+00
rms(prec ) = 0.19916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
20.7942 2.8430 2.8430 2.4334 2.4334 1.5662 1.3721 1.3721 0.9997 0.9997
0.6870 0.6870 0.7443 0.7443 0.3395 0.5647 0.5647 0.5226 0.5226 0.3922
0.3922 0.3682 0.3682 0.2341 0.2341 0.1258 0.2923 0.2923 0.2576 0.2576
0.2304 0.2262 0.2262 0.1963 0.1919 0.1919 0.1854 0.1829 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.90843545
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402965.59874076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20310255
PAW double counting = 61787.94321662 -60166.41410860
entropy T*S EENTRO = 0.00149649
eigenvalues EBANDS = -2236.16053466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94262833 eV
energy without entropy = -415.94412482 energy(sigma->0) = -415.94312716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) :-0.9193801E-02 (-0.2883912E-04)
number of electron 674.0000010 magnetization 0.9946072
augmentation part 200.0022417 magnetization 0.9527480
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.701702 electrons x Angstroem
Tr[quadrupol] -14405.632323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014405 eV
added-field ion interaction -56.127704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19104E+00 rms(broyden)= 0.19102E+00
rms(prec ) = 0.22023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
21.3947 2.8364 2.8364 2.6294 2.6294 1.5326 1.5326 1.0561 1.0561 1.0648
1.0648 1.0307 0.6856 0.6856 0.5597 0.5597 0.5347 0.5347 0.5432 0.3922
0.3922 0.3745 0.3494 0.3494 0.2341 0.2341 0.1258 0.3033 0.2845 0.2568
0.2409 0.2360 0.2240 0.1922 0.1922 0.1949 0.1854 0.1831 0.1755 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.51016272
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402967.29789960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19870710
PAW double counting = 61787.65422679 -60166.12661862
entropy T*S EENTRO = 0.00194853
eigenvalues EBANDS = -2234.06685360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95182213 eV
energy without entropy = -415.95377066 energy(sigma->0) = -415.95247164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16381
total energy-change (2. order) :-0.2079745E+00 (-0.2026289E-02)
number of electron 674.0000010 magnetization 1.1104052
augmentation part 200.1385614 magnetization 1.2503686
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.626207 electrons x Angstroem
Tr[quadrupol] -14405.078069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011472 eV
added-field ion interaction -33.273794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11695E+00 rms(broyden)= 0.11641E+00
rms(prec ) = 0.13383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
21.7181 2.8449 2.8449 2.7640 2.7640 1.5941 1.5941 1.2925 1.2925 1.0214
1.0214 0.9927 0.6861 0.6861 0.5766 0.5766 0.5582 0.5582 0.5064 0.5064
0.3922 0.3922 0.3733 0.3733 0.2341 0.2341 0.1258 0.3112 0.2963 0.2697
0.2547 0.2342 0.2342 0.2246 0.1923 0.1923 0.1855 0.1834 0.1816 0.1816
0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.36700459
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402924.83576110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78794037
PAW double counting = 61802.77019489 -60181.35618710
entropy T*S EENTRO = 0.00351907
eigenvalues EBANDS = -2299.07101195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15979666 eV
energy without entropy = -416.16331574 energy(sigma->0) = -416.16096969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15425
total energy-change (2. order) :-0.2731781E+00 (-0.9741772E-03)
number of electron 674.0000010 magnetization 1.0418414
augmentation part 200.1483456 magnetization 1.0917564
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.557930 electrons x Angstroem
Tr[quadrupol] -14404.374555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009107 eV
added-field ion interaction -21.322656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10036E+00 rms(broyden)= 0.10035E+00
rms(prec ) = 0.11251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
21.7801 2.8505 2.8505 2.8149 2.8149 1.6267 1.6267 1.3606 1.3606 0.9967
0.9967 1.0430 0.6865 0.6865 0.6310 0.6310 0.5842 0.5842 0.5273 0.5273
0.3921 0.3921 0.2341 0.2341 0.3891 0.3702 0.3702 0.1258 0.2999 0.2999
0.2617 0.2548 0.2335 0.2335 0.2247 0.1923 0.1923 0.1855 0.1833 0.1814
0.1796 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.32050814
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402896.72144517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39220273
PAW double counting = 61804.88322413 -60183.44436550
entropy T*S EENTRO = 0.00174355
eigenvalues EBANDS = -2339.03934719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43297475 eV
energy without entropy = -416.43471830 energy(sigma->0) = -416.43355593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13519
total energy-change (2. order) :-0.9030798E-01 (-0.3391574E-03)
number of electron 674.0000010 magnetization 1.1139015
augmentation part 200.1536290 magnetization 1.1341769
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.532331 electrons x Angstroem
Tr[quadrupol] -14403.956977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008290 eV
added-field ion interaction -17.167782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81491E-01 rms(broyden)= 0.81490E-01
rms(prec ) = 0.88612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
21.8182 2.8570 2.8570 2.8304 2.8304 1.7157 1.7157 1.4535 1.4535 1.0113
1.0113 0.9223 0.8303 0.8303 0.6864 0.6864 0.5740 0.5740 0.5367 0.5367
0.5202 0.3922 0.3922 0.2341 0.2341 0.3529 0.3529 0.1258 0.3242 0.3119
0.2819 0.2619 0.2508 0.2318 0.2318 0.2251 0.1923 0.1923 0.1855 0.1833
0.1813 0.1800 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.47619905
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402883.82242846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23836541
PAW double counting = 61804.65111448 -60183.21685107
entropy T*S EENTRO = 0.00109419
eigenvalues EBANDS = -2356.02528088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52328274 eV
energy without entropy = -416.52437692 energy(sigma->0) = -416.52364746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14660
total energy-change (2. order) :-0.1043453E+00 (-0.7381416E-03)
number of electron 674.0000010 magnetization 1.0140155
augmentation part 200.1685426 magnetization 0.9654810
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.493422 electrons x Angstroem
Tr[quadrupol] -14402.665259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007123 eV
added-field ion interaction -21.801686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63869E-01 rms(broyden)= 0.63867E-01
rms(prec ) = 0.66195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
21.8809 2.8613 2.8613 2.9889 2.2869 2.2869 1.8891 1.8891 1.2097 1.0309
1.0309 1.0275 1.0275 0.8345 0.6862 0.6862 0.5853 0.5853 0.5387 0.5387
0.5572 0.3922 0.3922 0.3794 0.3794 0.2341 0.2341 0.3584 0.1258 0.3026
0.3026 0.2775 0.2564 0.2472 0.2324 0.2291 0.2253 0.1923 0.1923 0.1855
0.1833 0.1813 0.1793 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.84346189
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402860.77485053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03974378
PAW double counting = 61805.84365835 -60184.44015253
entropy T*S EENTRO = 0.00041835
eigenvalues EBANDS = -2374.31441186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62762799 eV
energy without entropy = -416.62804634 energy(sigma->0) = -416.62776744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15175
total energy-change (2. order) :-0.4396011E-01 (-0.1044093E-02)
number of electron 674.0000010 magnetization 0.3114045
augmentation part 200.1917131 magnetization 0.2227525
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.429796 electrons x Angstroem
Tr[quadrupol] -14401.364909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005404 eV
added-field ion interaction -17.708029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65796E-01 rms(broyden)= 0.65794E-01
rms(prec ) = 0.79429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
22.1117 3.3117 2.8417 2.8417 2.1758 1.6656 1.6656 1.1623 1.1623 0.9309
0.9309 0.7270 0.7270 0.5288 0.5288 0.5775 0.5252 0.5252 0.4837 0.1957
0.1957 0.3636 0.3636 0.3525 0.3238 0.3238 0.2914 0.1771 0.1771 0.2639
0.2400 0.2400 0.2341 0.2341 0.1838 0.1838 0.1929 0.1905 0.1828 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.93883734
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402829.52352718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88748016
PAW double counting = 61808.42693823 -60187.09235365
entropy T*S EENTRO = 0.00026659
eigenvalues EBANDS = -2409.48373414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67158810 eV
energy without entropy = -416.67185469 energy(sigma->0) = -416.67167696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13013
total energy-change (2. order) :-0.2582668E-01 (-0.3341829E-03)
number of electron 674.0000010 magnetization 0.4758737
augmentation part 200.1844088 magnetization 0.5305871
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.463559 electrons x Angstroem
Tr[quadrupol] -14401.746314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006286 eV
added-field ion interaction -19.099085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44516E-01 rms(broyden)= 0.44515E-01
rms(prec ) = 0.47461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
21.9863 3.3199 2.8117 2.8117 2.1090 2.1090 1.4643 1.2950 1.2950 0.9326
0.9326 0.7596 0.7596 0.6047 0.6047 0.5183 0.5183 0.5390 0.5390 0.1956
0.1956 0.3916 0.3573 0.3573 0.3555 0.3259 0.3068 0.2923 0.1760 0.1760
0.2595 0.2406 0.2406 0.2336 0.2326 0.1850 0.1850 0.1951 0.1825 0.1867
0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.54689970
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402838.53844796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89218446
PAW double counting = 61802.61865125 -60181.28975511
entropy T*S EENTRO = 0.00056306
eigenvalues EBANDS = -2399.10201473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69741477 eV
energy without entropy = -416.69797783 energy(sigma->0) = -416.69760246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12685
total energy-change (2. order) :-0.5875255E-01 (-0.2782956E-03)
number of electron 674.0000010 magnetization 0.4377765
augmentation part 200.1834333 magnetization 0.4433143
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.434101 electrons x Angstroem
Tr[quadrupol] -14401.299267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005513 eV
added-field ion interaction -15.295026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30235E-01 rms(broyden)= 0.30234E-01
rms(prec ) = 0.32397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
22.0637 3.5477 2.8003 2.8003 2.3698 2.3698 1.9740 1.2600 1.2600 0.9320
0.9320 0.7712 0.7712 0.6832 0.6832 0.5223 0.5223 0.5294 0.5294 0.5325
0.1905 0.1905 0.3719 0.3719 0.3513 0.3513 0.1750 0.1750 0.3236 0.2932
0.2932 0.2639 0.2421 0.2421 0.2322 0.2322 0.1873 0.1873 0.1955 0.1849
0.1849 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.35173151
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402827.59933503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81966901
PAW double counting = 61808.19294780 -60186.87775237
entropy T*S EENTRO = 0.00056870
eigenvalues EBANDS = -2413.81850149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75616732 eV
energy without entropy = -416.75673602 energy(sigma->0) = -416.75635689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13334
total energy-change (2. order) :-0.7924784E-01 (-0.4473968E-03)
number of electron 674.0000010 magnetization 0.1819895
augmentation part 200.1765905 magnetization 0.1694975
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.418281 electrons x Angstroem
Tr[quadrupol] -14400.928184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005118 eV
added-field ion interaction -12.241661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34899E-01 rms(broyden)= 0.34898E-01
rms(prec ) = 0.42787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
22.2089 4.6397 2.7931 2.7931 2.6911 2.1524 2.1524 1.2762 1.2762 0.9361
0.9361 0.7753 0.7753 0.7267 0.7267 0.5995 0.5193 0.5193 0.5359 0.5359
0.1875 0.1875 0.4055 0.3607 0.3607 0.3685 0.1751 0.1751 0.3254 0.3087
0.2938 0.2684 0.2627 0.2424 0.2424 0.2328 0.2300 0.1915 0.1915 0.1975
0.1816 0.1842 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.40549162
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402818.85469108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73946093
PAW double counting = 61814.17975001 -60192.87388694
entropy T*S EENTRO = 0.00058968
eigenvalues EBANDS = -2425.60663394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83541516 eV
energy without entropy = -416.83600484 energy(sigma->0) = -416.83561172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12843
total energy-change (2. order) :-0.4568287E-01 (-0.3267763E-03)
number of electron 674.0000010 magnetization 0.0951810
augmentation part 200.1701600 magnetization 0.1080139
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.414785 electrons x Angstroem
Tr[quadrupol] -14400.605180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005033 eV
added-field ion interaction -12.139324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30194E-01 rms(broyden)= 0.30194E-01
rms(prec ) = 0.37348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
22.3283 5.6978 2.7901 2.7901 2.7157 2.0566 2.0566 1.2970 1.2970 1.0911
0.9439 0.9439 0.8022 0.8022 0.6306 0.6306 0.5035 0.5035 0.5361 0.5361
0.5585 0.1875 0.1875 0.4007 0.3604 0.3604 0.3275 0.3275 0.1764 0.1764
0.3077 0.2930 0.2662 0.2468 0.2468 0.2471 0.2331 0.2298 0.2001 0.1935
0.1935 0.1848 0.1827 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.50791358
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402813.16002180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69114332
PAW double counting = 61817.05916303 -60195.75549742
entropy T*S EENTRO = 0.00042965
eigenvalues EBANDS = -2431.39873294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88109804 eV
energy without entropy = -416.88152769 energy(sigma->0) = -416.88124125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12083
total energy-change (2. order) :-0.3928166E-01 (-0.1890683E-03)
number of electron 674.0000010 magnetization 0.1635632
augmentation part 200.1709273 magnetization 0.1782513
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.411791 electrons x Angstroem
Tr[quadrupol] -14400.311591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004961 eV
added-field ion interaction -12.051726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22900E-01 rms(broyden)= 0.22900E-01
rms(prec ) = 0.26686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
15.4743 4.8756 3.0352 3.0352 2.6392 2.1084 1.6288 1.2034 1.2034 0.8775
0.8775 0.8273 0.5771 0.5771 0.5834 0.5834 0.5496 0.5496 0.5257 0.5257
0.0945 0.3604 0.1621 0.1621 0.3226 0.3226 0.2215 0.2215 0.2884 0.2884
0.2824 0.1776 0.1828 0.1923 0.1923 0.2630 0.2198 0.2198 0.2302 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.59558438
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402808.01185867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64604847
PAW double counting = 61819.05571986 -60197.76255712
entropy T*S EENTRO = 0.00038954
eigenvalues EBANDS = -2436.61821071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92037970 eV
energy without entropy = -416.92076924 energy(sigma->0) = -416.92050954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12312
total energy-change (2. order) :-0.4058624E-01 (-0.1957410E-03)
number of electron 674.0000010 magnetization 0.1615351
augmentation part 200.1733004 magnetization 0.1509885
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.411501 electrons x Angstroem
Tr[quadrupol] -14400.039418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004954 eV
added-field ion interaction -10.815461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23674E-01 rms(broyden)= 0.23673E-01
rms(prec ) = 0.30388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
17.5356 5.5596 3.0652 3.0652 2.5768 2.1578 1.7779 1.1813 1.1813 0.8659
0.8659 0.7477 0.7477 0.5813 0.5813 0.5865 0.5865 0.5803 0.5803 0.5505
0.0888 0.3979 0.1533 0.1533 0.3410 0.3221 0.3221 0.2240 0.2240 0.2877
0.2877 0.2688 0.2623 0.1768 0.1922 0.1922 0.1845 0.2394 0.2136 0.2262
0.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.83185630
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402802.67063837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60463645
PAW double counting = 61818.61848179 -60197.30994342
entropy T*S EENTRO = 0.00025448
eigenvalues EBANDS = -2443.21011773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96096594 eV
energy without entropy = -416.96122042 energy(sigma->0) = -416.96105076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11508
total energy-change (2. order) :-0.4228219E-01 (-0.8868357E-04)
number of electron 674.0000010 magnetization 0.0674350
augmentation part 200.1710964 magnetization 0.0447319
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.407258 electrons x Angstroem
Tr[quadrupol] -14399.827118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004852 eV
added-field ion interaction -10.703947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20640E-01 rms(broyden)= 0.20640E-01
rms(prec ) = 0.26423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
19.3258 5.8344 3.0457 3.0457 2.5532 2.2315 1.8710 1.1076 1.1076 0.9078
0.9078 0.9623 0.9623 0.5751 0.5751 0.5863 0.5863 0.5776 0.5776 0.5072
0.5072 0.0884 0.4102 0.1553 0.1553 0.3288 0.3288 0.2167 0.2167 0.3007
0.3007 0.1770 0.1838 0.1925 0.1925 0.2822 0.2723 0.2642 0.2187 0.2187
0.2295 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.94347171
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402799.33121788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56835798
PAW double counting = 61821.36735250 -60200.05876805
entropy T*S EENTRO = 0.00023664
eigenvalues EBANDS = -2446.66718560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00324813 eV
energy without entropy = -417.00348478 energy(sigma->0) = -417.00332701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11013
total energy-change (2. order) :-0.4292634E-01 (-0.4014261E-04)
number of electron 674.0000010 magnetization -0.0642370
augmentation part 200.1695115 magnetization -0.0739930
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.408741 electrons x Angstroem
Tr[quadrupol] -14399.767207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004888 eV
added-field ion interaction -10.742916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14600E-01 rms(broyden)= 0.14600E-01
rms(prec ) = 0.17536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
20.5326 6.1418 3.0260 3.0260 2.6158 2.1848 2.1848 1.2114 1.2114 1.2027
0.9224 0.9224 0.8828 0.5722 0.5722 0.6030 0.6030 0.5716 0.5716 0.5627
0.5627 0.4006 0.0890 0.3585 0.1559 0.1559 0.3195 0.3195 0.2156 0.2156
0.2971 0.2971 0.1769 0.1839 0.1924 0.1924 0.2755 0.2738 0.2645 0.2196
0.2196 0.2299 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.90446765
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402798.78948458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53582296
PAW double counting = 61822.40074844 -60201.09759813
entropy T*S EENTRO = 0.00027951
eigenvalues EBANDS = -2447.17491488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04617447 eV
energy without entropy = -417.04645399 energy(sigma->0) = -417.04626764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.4280119E-01 (-0.2960809E-04)
number of electron 674.0000010 magnetization -0.0621682
augmentation part 200.1695955 magnetization -0.0504147
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.413931 electrons x Angstroem
Tr[quadrupol] -14399.752128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005013 eV
added-field ion interaction -10.879344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12721E-01 rms(broyden)= 0.12721E-01
rms(prec ) = 0.13568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
20.5669 6.6010 3.0283 3.0283 2.6297 2.2759 2.2759 1.2409 1.2409 1.2108
0.9355 0.9355 0.8699 0.6898 0.6898 0.5674 0.5674 0.5759 0.5759 0.5505
0.5505 0.4816 0.0927 0.4075 0.1557 0.1557 0.3565 0.2159 0.2159 0.1766
0.1842 0.1921 0.1921 0.3145 0.3145 0.2958 0.2958 0.2195 0.2195 0.2305
0.2385 0.2758 0.2646 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.76791438
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402799.09729841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50211967
PAW double counting = 61821.84065338 -60200.54680345
entropy T*S EENTRO = 0.00031296
eigenvalues EBANDS = -2446.73037875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08897567 eV
energy without entropy = -417.08928863 energy(sigma->0) = -417.08907999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9067
total energy-change (2. order) :-0.1333269E-01 (-0.7483359E-05)
number of electron 674.0000010 magnetization -0.0520711
augmentation part 200.1702647 magnetization -0.0417143
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.416238 electrons x Angstroem
Tr[quadrupol] -14398.906878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005069 eV
added-field ion interaction -27.084600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11723E-01 rms(broyden)= 0.11723E-01
rms(prec ) = 0.12206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
13.8385 6.3651 2.5556 2.5556 2.5825 2.4449 1.4478 1.4478 0.9116 0.9116
1.0047 0.8214 0.8214 0.5662 0.5662 0.6336 0.6336 0.5064 0.5064 0.4907
0.1137 0.1137 0.3745 0.1704 0.1704 0.1815 0.1815 0.1944 0.1944 0.3107
0.3107 0.3169 0.2992 0.2425 0.2425 0.2322 0.2383 0.2593 0.2765 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.56260199
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402799.18414297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49077384
PAW double counting = 61821.63720162 -60200.34748397
entropy T*S EENTRO = 0.00033385
eigenvalues EBANDS = -2430.43609727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10230836 eV
energy without entropy = -417.10264221 energy(sigma->0) = -417.10241964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8546
total energy-change (2. order) :-0.6166899E-02 (-0.5035659E-05)
number of electron 674.0000010 magnetization -0.0196449
augmentation part 200.1717253 magnetization -0.0093723
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.423899 electrons x Angstroem
Tr[quadrupol] -14398.551366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005257 eV
added-field ion interaction -35.171585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98491E-02 rms(broyden)= 0.98490E-02
rms(prec ) = 0.10497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
13.8510 7.1563 2.5872 2.5872 2.6140 2.6140 1.5343 1.5343 0.9160 0.9160
0.9918 0.8373 0.8373 0.5699 0.5699 0.6397 0.6397 0.5298 0.5298 0.5021
0.4674 0.1071 0.1071 0.3567 0.1771 0.1771 0.3103 0.3103 0.3130 0.1804
0.1804 0.1935 0.1935 0.2446 0.2446 0.2322 0.2379 0.2826 0.2724 0.2663
0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.47542920
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402800.05258321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48520548
PAW double counting = 61820.83622781 -60199.55211409
entropy T*S EENTRO = 0.00036979
eigenvalues EBANDS = -2421.47551480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10847526 eV
energy without entropy = -417.10884505 energy(sigma->0) = -417.10859852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8189
total energy-change (2. order) :-0.3784722E-02 (-0.4460655E-05)
number of electron 674.0000010 magnetization -0.0074975
augmentation part 200.1719302 magnetization -0.0049910
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.425807 electrons x Angstroem
Tr[quadrupol] -14398.409988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005304 eV
added-field ion interaction -37.870769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87184E-02 rms(broyden)= 0.87184E-02
rms(prec ) = 0.92255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
14.2153 7.3687 2.5734 2.5734 2.6891 2.6891 1.7231 1.2652 1.2652 0.9286
0.9286 0.9834 0.8695 0.6938 0.6938 0.5488 0.5488 0.5804 0.5238 0.5238
0.4807 0.1057 0.1057 0.3633 0.1746 0.1746 0.3275 0.3132 0.3132 0.1784
0.1842 0.1924 0.1924 0.2948 0.2530 0.2530 0.2757 0.2722 0.2173 0.2507
0.2320 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.77619725
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402800.08753852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48248241
PAW double counting = 61820.62206137 -60199.33730653
entropy T*S EENTRO = 0.00035352
eigenvalues EBANDS = -2418.74301403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11225998 eV
energy without entropy = -417.11261350 energy(sigma->0) = -417.11237782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7960
total energy-change (2. order) :-0.1885201E-02 (-0.3903033E-05)
number of electron 674.0000010 magnetization 0.0232139
augmentation part 200.1729903 magnetization 0.0228575
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.427222 electrons x Angstroem
Tr[quadrupol] -14398.358007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005340 eV
added-field ion interaction -39.271256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73517E-02 rms(broyden)= 0.73515E-02
rms(prec ) = 0.78912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
14.1959 8.0169 2.6387 2.6387 2.6966 2.6966 1.8020 1.2711 1.2711 0.9237
0.9237 0.9842 0.8426 0.8426 0.6809 0.6809 0.5477 0.5477 0.5317 0.5317
0.4540 0.4540 0.0858 0.0858 0.3594 0.1837 0.1837 0.3159 0.3159 0.3158
0.1782 0.1790 0.1857 0.2014 0.2014 0.2933 0.2625 0.2625 0.2319 0.2334
0.2403 0.2735 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.37567548
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402800.42344445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48003980
PAW double counting = 61819.45689795 -60198.16742513
entropy T*S EENTRO = 0.00036635
eigenvalues EBANDS = -2417.01075974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11414518 eV
energy without entropy = -417.11451154 energy(sigma->0) = -417.11426730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7491
total energy-change (2. order) :-0.1098528E-02 (-0.2596430E-05)
number of electron 674.0000010 magnetization 0.0216894
augmentation part 200.1726983 magnetization 0.0140792
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.426532 electrons x Angstroem
Tr[quadrupol] -14398.341753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005322 eV
added-field ion interaction -39.207821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66267E-02 rms(broyden)= 0.66266E-02
rms(prec ) = 0.70493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
14.6969 8.1418 2.6543 2.6543 2.7412 2.7060 1.9845 1.3280 1.3280 0.9107
0.9107 1.0094 0.9399 0.9399 0.7248 0.6602 0.6602 0.5479 0.5479 0.5019
0.5019 0.0874 0.0874 0.4500 0.3827 0.1831 0.1831 0.3456 0.1736 0.1779
0.1837 0.1982 0.1982 0.3146 0.3146 0.3059 0.2626 0.2626 0.2876 0.2756
0.2312 0.2344 0.2402 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.43912739
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402800.22705593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47993241
PAW double counting = 61819.35119657 -60198.05700695
entropy T*S EENTRO = 0.00036080
eigenvalues EBANDS = -2417.27630255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11524371 eV
energy without entropy = -417.11560451 energy(sigma->0) = -417.11536398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6899
total energy-change (2. order) :-0.4995568E-03 (-0.1564747E-05)
number of electron 674.0000010 magnetization 0.0222289
augmentation part 200.1728375 magnetization 0.0142666
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.426553 electrons x Angstroem
Tr[quadrupol] -14398.401574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005323 eV
added-field ion interaction -37.937101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55557E-02 rms(broyden)= 0.55556E-02
rms(prec ) = 0.59895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
12.4537 6.3502 2.7530 2.3903 2.3903 1.4593 1.4593 1.0280 1.0280 1.0419
1.0419 0.7688 0.7688 0.7158 0.7158 0.6274 0.6274 0.4455 0.4455 0.5067
0.5067 0.0864 0.0864 0.3793 0.1803 0.1803 0.3404 0.1757 0.1778 0.1842
0.2994 0.2994 0.2243 0.2272 0.2847 0.2673 0.2634 0.2634 0.2502 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.70984702
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402800.19157058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47996418
PAW double counting = 61818.93273737 -60197.63447112
entropy T*S EENTRO = 0.00034662
eigenvalues EBANDS = -2418.58710131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11574327 eV
energy without entropy = -417.11608989 energy(sigma->0) = -417.11585881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6641
total energy-change (2. order) :-0.4287038E-03 (-0.1130251E-05)
number of electron 674.0000010 magnetization 0.0049530
augmentation part 200.1730117 magnetization -0.0030926
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.426603 electrons x Angstroem
Tr[quadrupol] -14398.464797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005324 eV
added-field ion interaction -36.668766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48237E-02 rms(broyden)= 0.48235E-02
rms(prec ) = 0.54041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
12.7872 6.0763 3.0085 2.4229 2.4229 1.5906 1.5906 1.1206 1.1206 1.1871
1.0353 0.7689 0.7689 0.7659 0.7659 0.6362 0.6362 0.4573 0.4573 0.5051
0.5051 0.0859 0.0859 0.4040 0.1755 0.1755 0.3654 0.1753 0.1780 0.1833
0.2190 0.3200 0.2277 0.2967 0.2967 0.2406 0.2610 0.2610 0.2502 0.2663
0.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.97818111
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402800.22309246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48046802
PAW double counting = 61818.75846487 -60197.45841086
entropy T*S EENTRO = 0.00035263
eigenvalues EBANDS = -2419.82663984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11617197 eV
energy without entropy = -417.11652460 energy(sigma->0) = -417.11628952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6842
total energy-change (2. order) :-0.3005209E-03 (-0.1240849E-05)
number of electron 674.0000010 magnetization 0.0041827
augmentation part 200.1733418 magnetization 0.0000795
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.427008 electrons x Angstroem
Tr[quadrupol] -14398.536053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005334 eV
added-field ion interaction -35.429568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37381E-02 rms(broyden)= 0.37379E-02
rms(prec ) = 0.42737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
12.7971 6.9380 3.1305 2.3614 2.3614 1.6487 1.5172 1.5172 1.1637 1.1637
1.0947 0.9313 0.7476 0.7476 0.7645 0.6390 0.6390 0.5732 0.4678 0.4678
0.4892 0.4892 0.0872 0.0872 0.3898 0.1757 0.1757 0.3481 0.1760 0.1785
0.1840 0.3183 0.2212 0.2212 0.2958 0.2958 0.2420 0.2420 0.2840 0.2602
0.2602 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.21736858
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402800.37811087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48099883
PAW double counting = 61818.51587147 -60197.21574822
entropy T*S EENTRO = 0.00035412
eigenvalues EBANDS = -2420.91171096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11647249 eV
energy without entropy = -417.11682661 energy(sigma->0) = -417.11659053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5894
total energy-change (2. order) :-0.2744932E-03 (-0.6039544E-06)
number of electron 674.0000010 magnetization 0.0062749
augmentation part 200.1734216 magnetization 0.0029473
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.427037 electrons x Angstroem
Tr[quadrupol] -14398.602945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005335 eV
added-field ion interaction -34.157788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32962E-02 rms(broyden)= 0.32961E-02
rms(prec ) = 0.37903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
12.8262 7.4790 3.3337 2.3204 2.3204 2.2519 1.4897 1.4897 1.1691 1.1691
1.1197 0.9497 0.7327 0.7327 0.7916 0.6524 0.6524 0.6302 0.4763 0.4763
0.4931 0.4931 0.0882 0.0882 0.4178 0.3696 0.1793 0.1793 0.3317 0.1754
0.1791 0.1831 0.3048 0.2960 0.2960 0.2214 0.2214 0.2724 0.2645 0.2645
0.2400 0.2400 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.48914816
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402800.47171937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48126636
PAW double counting = 61818.57973984 -60197.28053797
entropy T*S EENTRO = 0.00035502
eigenvalues EBANDS = -2422.08950357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11674699 eV
energy without entropy = -417.11710201 energy(sigma->0) = -417.11686533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5675
total energy-change (2. order) :-0.2813036E-03 (-0.5477353E-06)
number of electron 674.0000010 magnetization 0.0071617
augmentation part 200.1734868 magnetization 0.0039459
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.426732 electrons x Angstroem
Tr[quadrupol] -14398.795534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005327 eV
added-field ion interaction -30.313792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29931E-02 rms(broyden)= 0.29929E-02
rms(prec ) = 0.34826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
12.8542 7.7434 3.4422 2.3776 2.3776 2.4303 1.5537 1.5537 1.1672 1.1672
1.1758 0.9552 0.8507 0.7660 0.7660 0.6643 0.6643 0.5908 0.5908 0.4635
0.4635 0.5234 0.5234 0.0875 0.0875 0.3866 0.1803 0.1803 0.3582 0.1754
0.1778 0.1837 0.2124 0.3166 0.2280 0.2995 0.2421 0.2421 0.2892 0.2771
0.2771 0.2596 0.2626 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.33315166
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402800.49636847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48135760
PAW double counting = 61818.67806096 -60197.37967602
entropy T*S EENTRO = 0.00035366
eigenvalues EBANDS = -2425.90841225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11702829 eV
energy without entropy = -417.11738195 energy(sigma->0) = -417.11714618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5076
total energy-change (2. order) :-0.1909561E-03 (-0.2665173E-06)
number of electron 674.0000010 magnetization -0.0077637
augmentation part 200.1736233 magnetization -0.0106767
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.426360 electrons x Angstroem
Tr[quadrupol] -14398.923133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005318 eV
added-field ion interaction -27.743178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28111E-02 rms(broyden)= 0.28110E-02
rms(prec ) = 0.32757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0920
11.6516 6.5049 2.9128 2.5545 2.2411 1.6896 1.4829 1.1184 1.1184 0.9720
0.9720 0.8544 0.7761 0.6457 0.6457 0.6234 0.6234 0.5829 0.0840 0.0840
0.4356 0.4356 0.1747 0.1747 0.3776 0.1745 0.1779 0.3609 0.3470 0.3214
0.3031 0.3031 0.2124 0.2124 0.2873 0.2697 0.2297 0.2549 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.90377448
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402800.46680844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48147087
PAW double counting = 61818.70006319 -60197.40216724
entropy T*S EENTRO = 0.00035335
eigenvalues EBANDS = -2428.50841001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11721925 eV
energy without entropy = -417.11757260 energy(sigma->0) = -417.11733703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6445
total energy-change (2. order) :-0.3563626E-04 (-0.3613153E-06)
number of electron 674.0000010 magnetization -0.0024588
augmentation part 200.1737360 magnetization -0.0021995
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.426070 electrons x Angstroem
Tr[quadrupol] -14398.983792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005311 eV
added-field ion interaction -26.453136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26441E-02 rms(broyden)= 0.26439E-02
rms(prec ) = 0.31598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
11.6052 7.6241 3.1692 2.5330 2.2609 1.6966 1.4397 1.1510 1.1510 1.0402
0.9672 0.8610 0.7661 0.6461 0.6461 0.6364 0.6364 0.5663 0.5663 0.0846
0.0846 0.4113 0.4113 0.3971 0.1689 0.1689 0.3512 0.1739 0.1781 0.3234
0.3085 0.3085 0.2981 0.2093 0.2140 0.2190 0.2725 0.2660 0.2418 0.2418
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.19382456
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402800.36217423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48147029
PAW double counting = 61818.67450563 -60197.37733272
entropy T*S EENTRO = 0.00035747
eigenvalues EBANDS = -2429.90241043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11725488 eV
energy without entropy = -417.11761235 energy(sigma->0) = -417.11737404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) :-0.1295142E-03 (-0.2600864E-06)
number of electron 674.0000010 magnetization 0.0052606
augmentation part 200.1737784 magnetization 0.0046268
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.425577 electrons x Angstroem
Tr[quadrupol] -14399.107342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005299 eV
added-field ion interaction -23.882964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24599E-02 rms(broyden)= 0.24597E-02
rms(prec ) = 0.29508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
12.0154 8.7318 3.2930 2.5589 2.2614 1.5380 1.5380 1.2748 1.1437 1.1437
0.9583 0.8908 0.8131 0.7304 0.6406 0.6406 0.6167 0.6167 0.5918 0.4754
0.0796 0.0796 0.3947 0.3947 0.1690 0.1690 0.3542 0.3254 0.3198 0.3040
0.3040 0.1739 0.1781 0.1977 0.2076 0.2879 0.2195 0.2677 0.2562 0.2436
0.2436 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.76400853
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402800.27802309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48172968
PAW double counting = 61818.69241515 -60197.39490069
entropy T*S EENTRO = 0.00035268
eigenvalues EBANDS = -2432.55747122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11738440 eV
energy without entropy = -417.11773707 energy(sigma->0) = -417.11750195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5539
total energy-change (2. order) :-0.2343660E-03 (-0.3641016E-06)
number of electron 674.0000010 magnetization 0.0092602
augmentation part 200.1738765 magnetization 0.0073491
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.424827 electrons x Angstroem
Tr[quadrupol] -14399.228595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005280 eV
added-field ion interaction -21.305857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23156E-02 rms(broyden)= 0.23154E-02
rms(prec ) = 0.28038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
11.8149 9.0707 3.1623 2.6469 2.2572 1.8394 1.8394 1.3695 1.0887 1.0887
0.9718 0.9718 0.8847 0.6643 0.6643 0.7529 0.6514 0.5998 0.5998 0.0763
0.0763 0.4616 0.4378 0.3898 0.3898 0.1689 0.1689 0.3501 0.3167 0.3167
0.1735 0.1769 0.1792 0.3183 0.2022 0.2973 0.2849 0.2140 0.2688 0.2550
0.2406 0.2406 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.34113448
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402800.14126626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48187122
PAW double counting = 61818.71799575 -60197.42013386
entropy T*S EENTRO = 0.00035248
eigenvalues EBANDS = -2435.27207713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11761876 eV
energy without entropy = -417.11797124 energy(sigma->0) = -417.11773626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.1401426E-03 (-0.1836710E-06)
number of electron 674.0000010 magnetization 0.0073941
augmentation part 200.1740015 magnetization 0.0047733
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.424029 electrons x Angstroem
Tr[quadrupol] -14399.351300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005260 eV
added-field ion interaction -18.735562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21882E-02 rms(broyden)= 0.21880E-02
rms(prec ) = 0.25841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
11.8051 9.9070 3.4293 2.5974 2.2818 2.0082 2.0082 1.3676 1.2161 1.2161
1.0773 0.8840 0.8840 0.6911 0.6911 0.7440 0.6404 0.5950 0.5872 0.5260
0.5260 0.0810 0.0810 0.3951 0.1686 0.1686 0.3708 0.3572 0.3441 0.3163
0.3163 0.3215 0.1734 0.1771 0.1789 0.2045 0.2076 0.2984 0.2743 0.2703
0.2348 0.2517 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.91144837
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402799.99488310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48195883
PAW double counting = 61818.72752875 -60197.42950465
entropy T*S EENTRO = 0.00035415
eigenvalues EBANDS = -2437.98916582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11775890 eV
energy without entropy = -417.11811305 energy(sigma->0) = -417.11787695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4291
total energy-change (2. order) :-0.8624086E-04 (-0.1645921E-06)
number of electron 674.0000010 magnetization -0.0010934
augmentation part 200.1741812 magnetization -0.0031533
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.423496 electrons x Angstroem
Tr[quadrupol] -14399.474685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005247 eV
added-field ion interaction -16.184921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19998E-02 rms(broyden)= 0.19995E-02
rms(prec ) = 0.23843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
10.1138 4.8645 3.1085 2.2418 2.0494 1.7791 1.4532 1.2772 1.2772 1.1856
1.0076 0.7986 0.7523 0.6538 0.6538 0.6184 0.6161 0.6161 0.5511 0.0587
0.0863 0.4553 0.1665 0.1665 0.3983 0.3862 0.3583 0.1743 0.1802 0.1843
0.2092 0.3241 0.3241 0.3191 0.2394 0.2523 0.2428 0.2878 0.2725 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.46210269
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402799.85911113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48202907
PAW double counting = 61818.71401245 -60197.41614134
entropy T*S EENTRO = 0.00035455
eigenvalues EBANDS = -2440.67559599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11784515 eV
energy without entropy = -417.11819969 energy(sigma->0) = -417.11796333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5134
total energy-change (2. order) :-0.4115878E-05 (-0.2446204E-06)
number of electron 674.0000010 magnetization -0.0010934
augmentation part 200.1741812 magnetization -0.0031533
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.422796 electrons x Angstroem
Tr[quadrupol] -14399.532255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005229 eV
added-field ion interaction -14.896695 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.75034640
Ewald energy TEWEN = 352808.22387124
-Hartree energ DENC = -402799.65515016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48207391
PAW double counting = 61818.70876672 -60197.41113438
entropy T*S EENTRO = 0.00035813
eigenvalues EBANDS = -2442.16761443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11784926 eV
energy without entropy = -417.11820739 energy(sigma->0) = -417.11796864
--------------------------------------------------------------------------------------------------------
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 -73.6891 2 -73.6746 3 -73.6880 4 -73.6813 5 -73.6924
6 -73.6886 7 -73.6908 8 -73.6876 9 -73.6850 10 -73.6791
11 -73.6840 12 -73.6737 13 -73.6820 14 -73.6643 15 -73.6906
16 -73.6866 17 -74.1980 18 -74.2147 19 -74.2048 20 -74.1990
21 -74.1893 22 -74.2046 23 -74.2051 24 -74.2202 25 -74.2083
26 -74.2017 27 -74.1961 28 -74.1971 29 -74.2052 30 -74.2028
31 -74.1948 32 -74.2206 33 -74.2607 34 -74.1928 35 -74.2290
36 -74.2057 37 -74.1806 38 -74.1871 39 -74.1964 40 -74.1869
41 -74.2126 42 -74.2004 43 -74.2103 44 -74.2068 45 -74.1930
46 -74.2034 47 -74.2149 48 -74.1896 49 -73.8940 50 -73.6376
51 -73.7097 52 -73.6572 53 -73.7160 54 -73.6812 55 -73.7076
56 -73.6985 57 -73.6745 58 -73.6934 59 -73.6873 60 -73.6871
61 -73.7176 62 -73.7098 63 -73.6902 64 -73.6899 65 -40.8466
66 -40.2573 67 -39.5704 68 -39.7713 69 -77.3998 70 -76.0976
71 -77.3151 72 -77.3738 73 -95.4146
E-fermi : -0.0338 XC(G=0): -5.1335 alpha+bet : -5.4059
Fermi energy: -0.0338292601
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0606 1.00000
2 -21.9089 1.00000
3 -21.6845 1.00000
4 -20.5746 1.00000
5 -11.0823 1.00000
6 -9.6462 1.00000
7 -9.5290 1.00000
8 -8.4458 1.00000
9 -8.2758 1.00000
10 -7.8156 1.00000
11 -7.8087 1.00000
12 -7.8030 1.00000
13 -7.7972 1.00000
14 -7.7945 1.00000
15 -7.7896 1.00000
16 -7.5859 1.00000
17 -7.3701 1.00000
18 -7.2618 1.00000
19 -7.1657 1.00000
20 -7.1140 1.00000
21 -6.8900 1.00000
22 -6.8728 1.00000
23 -6.8687 1.00000
24 -6.7831 1.00000
25 -6.7293 1.00000
26 -6.7285 1.00000
27 -6.7249 1.00000
28 -6.7177 1.00000
29 -6.7075 1.00000
30 -6.7050 1.00000
31 -6.7017 1.00000
32 -6.6956 1.00000
33 -6.5648 1.00000
34 -6.2664 1.00000
35 -6.2639 1.00000
36 -6.2577 1.00000
37 -5.9872 1.00000
38 -5.9722 1.00000
39 -5.9710 1.00000
40 -5.9656 1.00000
41 -5.9603 1.00000
42 -5.9587 1.00000
43 -5.9575 1.00000
44 -5.9525 1.00000
45 -5.9490 1.00000
46 -5.9484 1.00000
47 -5.9475 1.00000
48 -5.9455 1.00000
49 -5.9436 1.00000
50 -5.9424 1.00000
51 -5.9370 1.00000
52 -5.8673 1.00000
53 -5.8541 1.00000
54 -5.8513 1.00000
55 -5.8010 1.00000
56 -5.7972 1.00000
57 -5.7948 1.00000
58 -5.7926 1.00000
59 -5.7895 1.00000
60 -5.7874 1.00000
61 -5.6277 1.00000
62 -5.6044 1.00000
63 -5.6032 1.00000
64 -5.5991 1.00000
65 -5.5942 1.00000
66 -5.5901 1.00000
67 -5.4842 1.00000
68 -5.4778 1.00000
69 -5.4743 1.00000
70 -5.4708 1.00000
71 -5.4689 1.00000
72 -5.4644 1.00000
73 -5.1737 1.00000
74 -5.1321 1.00000
75 -5.1262 1.00000
76 -5.1246 1.00000
77 -5.1235 1.00000
78 -5.1206 1.00000
79 -5.0824 1.00000
80 -5.0304 1.00000
81 -5.0293 1.00000
82 -5.0227 1.00000
83 -4.9776 1.00000
84 -4.9641 1.00000
85 -4.9611 1.00000
86 -4.9562 1.00000
87 -4.9506 1.00000
88 -4.9292 1.00000
89 -4.9239 1.00000
90 -4.9202 1.00000
91 -4.9189 1.00000
92 -4.9147 1.00000
93 -4.9103 1.00000
94 -4.8454 1.00000
95 -4.7615 1.00000
96 -4.6576 1.00000
97 -4.5258 1.00000
98 -4.5199 1.00000
99 -4.5094 1.00000
100 -4.5047 1.00000
101 -4.4959 1.00000
102 -4.4810 1.00000
103 -4.4685 1.00000
104 -4.4628 1.00000
105 -4.4599 1.00000
106 -4.4553 1.00000
107 -4.4531 1.00000
108 -4.4487 1.00000
109 -4.4466 1.00000
110 -4.4452 1.00000
111 -4.4410 1.00000
112 -4.4408 1.00000
113 -4.4298 1.00000
114 -4.3789 1.00000
115 -4.3227 1.00000
116 -4.3186 1.00000
117 -4.3156 1.00000
118 -4.3105 1.00000
119 -4.3051 1.00000
120 -4.2969 1.00000
121 -4.0969 1.00000
122 -4.0761 1.00000
123 -4.0430 1.00000
124 -4.0342 1.00000
125 -4.0252 1.00000
126 -4.0174 1.00000
127 -4.0132 1.00000
128 -4.0058 1.00000
129 -4.0027 1.00000
130 -3.9829 1.00000
131 -3.9382 1.00000
132 -3.9373 1.00000
133 -3.9306 1.00000
134 -3.8923 1.00000
135 -3.8799 1.00000
136 -3.8702 1.00000
137 -3.8688 1.00000
138 -3.8653 1.00000
139 -3.8546 1.00000
140 -3.8508 1.00000
141 -3.7461 1.00000
142 -3.7299 1.00000
143 -3.7265 1.00000
144 -3.7224 1.00000
145 -3.7168 1.00000
146 -3.7053 1.00000
147 -3.7032 1.00000
148 -3.6990 1.00000
149 -3.6880 1.00000
150 -3.5932 1.00000
151 -3.5912 1.00000
152 -3.5112 1.00000
153 -3.4954 1.00000
154 -3.4936 1.00000
155 -3.4877 1.00000
156 -3.4816 1.00000
157 -3.4678 1.00000
158 -3.4366 1.00000
159 -3.4061 1.00000
160 -3.4024 1.00000
161 -3.3979 1.00000
162 -3.2448 1.00000
163 -3.2433 1.00000
164 -3.2352 1.00000
165 -3.2342 1.00000
166 -3.2292 1.00000
167 -3.2164 1.00000
168 -3.1459 1.00000
169 -3.1357 1.00000
170 -3.1338 1.00000
171 -3.1267 1.00000
172 -3.1239 1.00000
173 -3.1165 1.00000
174 -3.1146 1.00000
175 -3.1048 1.00000
176 -3.0834 1.00000
177 -3.0719 1.00000
178 -3.0692 1.00000
179 -3.0566 1.00000
180 -3.0492 1.00000
181 -3.0449 1.00000
182 -3.0411 1.00000
183 -3.0373 1.00000
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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) -37.71637
E6 (eV) : -19.9415
E8 (eV) : -17.7749
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388507.14397387748.60179************ -416.52544 -49.27018 57.39740
Hartree398775.74563398163.51707************ -254.26107 -31.26223 89.53416
E(xc) -2990.54720 -2991.03076 -3010.33982 -0.57650 -0.06047 -0.14074
Local ************************805397.72435 647.42485 83.53374 -143.36975
n-local 307.35112 308.41743 244.81774 -0.90000 -0.65349 -0.97190
augment 3335.91351 3335.89569 3451.47472 0.88648 -0.34388 -0.60665
Kinetic 9845.75215 9852.36715 10186.30204 23.17881 -3.81064 -2.69895
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68959 -39.63175 -26.67545 0.02396 0.01290 -0.02312
-------------------------------------------------------------------------------------
Total -66.80673 -65.56325 2.49807 -0.74891 -1.85424 -0.87956
in kB -34.60969 -33.96550 1.29414 -0.38798 -0.96060 -0.45566
external pressure = -22.43 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00698 6.36856 0.02004 0.006945 0.003229 -0.011861
9.62262 8.76881 0.01188 0.005419 -0.006206 0.003493
8.23911 6.36975 0.02101 -0.004632 -0.006299 -0.034158
6.85032 8.76966 0.01918 -0.001359 0.002563 -0.020156
12.39415 3.96666 0.02260 0.001605 -0.001266 -0.008936
11.01091 1.56543 0.02922 -0.000951 -0.002519 -0.021383
9.62419 3.96735 0.02193 0.000010 -0.007814 -0.024347
2.69695 1.56903 0.02443 -0.003974 -0.002924 0.006188
15.16482 8.76878 0.02211 -0.004222 -0.004104 -0.019373
13.77647 6.36829 0.01671 0.003604 -0.000134 -0.012568
12.39318 8.76707 0.01848 0.000636 -0.002885 -0.003797
5.46429 6.36957 0.01580 -0.009097 -0.007488 -0.035149
8.23692 1.56358 0.02497 -0.005606 -0.007703 -0.015819
6.85216 3.96525 0.01690 -0.004530 -0.002877 -0.012189
5.46313 1.56550 0.02728 0.013159 0.001931 0.009404
4.07806 3.96470 0.02409 0.004032 0.002046 -0.007429
12.39314 7.16425 2.31575 0.012737 0.002797 -0.006915
11.00972 4.76395 2.31670 0.031902 -0.009666 -0.046313
9.62628 7.16639 2.31556 0.001058 0.006500 -0.042549
13.78125 4.76307 2.31527 0.006549 0.007265 -0.029092
11.01037 9.56413 2.31800 0.006572 -0.000355 -0.003453
4.09120 2.36862 2.33711 -0.000291 0.007049 -0.020630
8.24274 9.56874 2.31148 0.001185 0.035260 -0.035895
12.40551 2.36542 2.32398 0.015915 0.009265 -0.006074
8.24101 4.76039 2.30953 -0.008221 0.010011 -0.052691
6.85222 7.16575 2.30406 -0.008740 0.005597 -0.046025
5.46866 4.76176 2.30681 -0.004936 0.003322 -0.025290
15.16411 7.16357 2.30746 0.000980 0.001843 -0.026123
9.62478 2.36261 2.31715 0.004903 -0.005720 -0.027618
13.77820 9.56644 2.32156 0.002759 -0.008306 -0.014025
6.85208 2.36448 2.32158 -0.004146 0.007231 -0.010447
16.55347 9.56818 2.31983 0.006867 -0.001994 -0.015733
5.47577 3.16632 4.59148 -0.003134 0.015016 0.043241
4.07714 5.56174 4.55031 -0.000055 0.009205 0.046287
2.70095 3.16121 4.58936 0.031893 0.016743 0.044366
12.39069 5.55724 4.57026 0.028909 -0.000782 0.018091
6.84855 0.76104 4.58482 0.012613 0.000454 0.010030
11.01012 7.96237 4.57698 -0.000864 0.010135 0.024083
4.08104 0.76159 4.58167 0.018630 0.036455 0.027186
13.78248 7.97002 4.56809 0.003620 0.002459 0.018198
9.63260 5.55684 4.56443 0.004252 0.038529 -0.033374
8.24931 3.15128 4.56389 -0.002739 0.024604 -0.050393
6.86086 5.56982 4.53791 0.016463 0.015357 -0.003649
11.02200 3.14911 4.56859 0.020309 -0.005440 -0.011030
8.23702 7.98372 4.55241 0.001841 0.010242 -0.005940
1.31473 0.76620 4.58305 -0.004133 0.024311 0.005020
5.46600 7.98000 4.55605 0.013358 -0.009859 -0.000186
9.62821 0.76267 4.58160 -0.008619 0.007305 0.009839
6.84300 3.96160 6.80734 0.035071 -0.028520 0.075375
5.45656 1.54076 6.89276 0.030266 0.060191 -0.022902
4.04863 3.97319 6.87646 0.060713 0.041907 0.042069
8.24072 1.54745 6.87986 0.004187 0.033814 -0.039416
5.47080 6.39647 6.79494 0.011772 -0.009247 0.012772
15.16553 8.76503 6.88689 -0.004035 0.021218 -0.039376
13.76282 6.37657 6.84481 0.053376 -0.005255 0.005667
12.39240 8.75977 6.88669 0.028202 0.031917 -0.019380
2.69207 1.55558 6.89369 0.007564 0.021151 -0.010617
12.39163 3.95907 6.88737 0.013460 0.011201 -0.045162
11.01386 1.55408 6.89042 -0.011269 0.023252 -0.026038
9.66107 3.95334 6.83800 0.004712 0.043617 -0.080903
9.63041 8.77185 6.88611 -0.013951 -0.006285 -0.045025
8.27460 6.40984 6.80749 -0.025031 -0.048214 0.046693
6.85601 8.77409 6.88335 0.019943 -0.005647 -0.062458
11.01764 6.36284 6.88743 -0.022037 0.022331 -0.060647
8.19591 3.81251 9.25560 0.146030 -0.200882 -0.170059
8.03688 5.32402 8.91812 -0.633167 -0.660993 -0.077986
5.55675 4.74282 9.41452 -0.377986 0.113283 -0.040794
4.63911 5.98821 9.36225 -0.139205 -0.211480 -0.060457
7.50018 4.47008 9.05393 0.058048 0.687226 -0.013723
4.60307 5.00550 9.37268 0.389167 -0.061027 0.209984
8.78323 3.87989 11.23200 -0.137737 0.452526 0.345256
6.59894 5.12487 11.73134 0.337876 0.539212 -0.054337
7.42068 3.94200 11.74429 -0.034443 -1.087683 0.606647
-----------------------------------------------------------------------------------
total drift: 0.000372 -0.001121 0.006007
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8342216276 eV
energy without entropy= -454.8345797551 energy(sigma->0) = -454.83434100
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.215 7.201 7.791
16 0.376 0.214 7.202 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.838
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.198 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.199 7.839
27 0.366 0.274 7.199 7.839
28 0.365 0.273 7.198 7.837
29 0.366 0.274 7.198 7.838
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.274 7.196 7.835
33 0.367 0.277 7.187 7.832
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.192 7.833
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.199 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.274 7.198 7.840
42 0.367 0.275 7.199 7.841
43 0.368 0.276 7.199 7.843
44 0.367 0.275 7.199 7.840
45 0.367 0.274 7.202 7.842
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.197 7.839
48 0.365 0.273 7.199 7.838
49 0.360 0.229 7.200 7.788
50 0.374 0.211 7.210 7.794
51 0.361 0.211 7.206 7.778
52 0.375 0.213 7.209 7.797
53 0.376 0.218 7.218 7.812
54 0.375 0.215 7.203 7.793
55 0.377 0.217 7.206 7.801
56 0.376 0.216 7.200 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.216 7.202 7.794
59 0.376 0.215 7.202 7.793
60 0.377 0.217 7.218 7.812
61 0.377 0.218 7.199 7.794
62 0.383 0.222 7.219 7.825
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.202 7.794
65 1.165 0.647 0.361 2.173
66 1.114 0.597 0.323 2.035
67 1.159 0.638 0.342 2.140
68 1.170 0.622 0.346 2.138
69 0.148 0.639 0.000 0.787
70 0.148 0.636 0.000 0.784
71 0.155 0.623 0.000 0.778
72 0.156 0.622 0.000 0.778
73 0.522 0.695 0.114 1.331
--------------------------------------------------
tot 29.44 21.37 462.35 513.15
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): 6701.194
User time (sec): 5513.173
System time (sec): 1188.021
Elapsed time (sec): 6704.946
Maximum memory used (kb): 213652.
Average memory used (kb): N/A
Minor page faults: 580536
Major page faults: 9
Voluntary context switches: 3538