iterations/neb0_image02_iter53_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.22 11:11:02
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 2.79 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 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 2 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 18 2.79 20 2.79
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 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 20 2.77 44 2.77 29 2.77 19 2.77
24 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.77
25 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.76 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 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 23 2.77 19 2.77 38 2.77 17 2.77 22 2.77 37 2.77 39 2.77
31 2.77 15 2.80 11 2.80 2 2.81
22 0.246 0.247 0.080- 31 2.76 39 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 2.75 24 2.77 21 2.77 19 2.77 39 2.78 22 2.78 32 2.78 26 2.78
46 2.78 8 2.79 2 2.80 4 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 2.77 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 31 2.77 18 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 2.77 47 2.77 32 2.77 27 2.77 19 2.77 28 2.77 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 2.77 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 31 2.77 48 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 17 2.77 48 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 29 2.77 48 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 35 2.77 43 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 34 2.77 46 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 34 2.77 35 2.77 38 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 38 2.77 33 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- 17 2.77 19 2.77 37 2.77 21 2.77 41 2.77 39 2.77 40 2.77 45 2.77
36 2.77 56 2.81 61 2.81 64 2.81
39 0.328 0.079 0.158- 45 2.76 22 2.76 46 2.77 37 2.77 35 2.77 38 2.77 21 2.77 23 2.78
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 38 2.77 43 2.77 42 2.78
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 25 2.77 49 2.77 37 2.77 44 2.77 33 2.77
41 2.78 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 2.76 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 2.75 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.079 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 2.80 59 2.81
49 0.411 0.413 0.234- 33 2.72 66 2.77 42 2.77 43 2.78 52 2.79 50 2.79 51 2.79 53 2.80
60 2.82 62 2.84
50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.79 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 2.79 53 2.81 50 2.81 33 2.81
34 2.82
52 0.663 0.161 0.237- 54 2.76 56 2.76 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 55 2.79 49 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 2.80 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 2.79
34 2.81
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 64 2.76 52 2.76 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 2.77 59 2.77 51 2.77 58 2.77 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 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 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 0.665 0.412 0.235- 58 2.73 59 2.76 44 2.76 64 2.76 41 2.78 42 2.79 52 2.79 49 2.82
62 2.82
61 0.412 0.914 0.237- 62 2.73 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 2.73 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 0.162 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 2.76 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.541 0.397 0.319- 69 0.99 66 1.55
66 0.447 0.553 0.307- 69 0.98 65 1.55 62 2.39 49 2.77
67 0.254 0.494 0.324- 70 0.98 68 1.54
68 0.107 0.623 0.322- 70 0.98 67 1.54 53 2.73
69 0.443 0.467 0.312- 66 0.98 65 0.99
70 0.155 0.521 0.323- 68 0.98 67 0.98
71 0.590 0.404 0.387-
72 0.328 0.534 0.404-
73 0.465 0.409 0.405-
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)
0.661154680 0.663288080 0.000687610
0.411304740 0.913256690 0.000418210
0.411428180 0.663393750 0.000704300
0.161184830 0.913361480 0.000654260
0.911342910 0.413124630 0.000777230
0.911624000 0.163029160 0.000999530
0.661472690 0.413179770 0.000745710
0.161541840 0.163404050 0.000850750
0.911172360 0.913256750 0.000754880
0.910962050 0.663255400 0.000570750
0.661275700 0.913081890 0.000639970
0.161152580 0.663371150 0.000523010
0.661509910 0.162829000 0.000856290
0.411542740 0.412970780 0.000578990
0.411250080 0.163046670 0.000951080
0.161366050 0.412925150 0.000828160
0.744753540 0.746162150 0.079700550
0.745018900 0.496140040 0.079706630
0.495060250 0.746389960 0.079666670
0.994975490 0.496087670 0.079662780
0.495057590 0.996099880 0.079782670
0.245656500 0.246695250 0.080422270
0.245136580 0.996654000 0.079534350
0.995761570 0.246365380 0.079981900
0.495390800 0.495807210 0.079453580
0.244864760 0.746321610 0.079269390
0.245271000 0.495939430 0.079373100
0.994697700 0.746093290 0.079401030
0.745099410 0.246047760 0.079737030
0.744581800 0.996324310 0.079897190
0.494896830 0.246266150 0.079899030
0.994809560 0.996520260 0.079839110
0.328983830 0.329787260 0.158060170
0.078101320 0.579264380 0.156652100
0.079014980 0.329262870 0.157986690
0.828252880 0.578781720 0.157320380
0.578102790 0.079253510 0.157816430
0.578418560 0.829298060 0.157557910
0.328424960 0.079395420 0.157720870
0.828091020 0.830079850 0.157248130
0.579418700 0.578829640 0.157079380
0.579931680 0.328247810 0.157048000
0.328779210 0.580136080 0.156182770
0.830205870 0.327953620 0.157241930
0.327182880 0.831533240 0.156686640
0.078645800 0.079845440 0.157754570
0.077488350 0.831088390 0.156822480
0.828696520 0.079436750 0.157707650
0.411003400 0.412541590 0.234368290
0.411917570 0.160588130 0.237242010
0.158338940 0.413853110 0.236710580
0.662672770 0.161224210 0.236773160
0.160366020 0.666146720 0.233904070
0.911405720 0.912914560 0.237028760
0.909403130 0.664096900 0.235610080
0.661597890 0.912392910 0.237036400
0.161791280 0.162055490 0.237280420
0.911526080 0.412357540 0.237038760
0.912434560 0.161900470 0.237162360
0.665487190 0.411832430 0.235299130
0.411810060 0.913581400 0.236996570
0.412545920 0.667515550 0.234320440
0.161511860 0.913811280 0.236890480
0.662338220 0.662740150 0.237031630
0.541046700 0.396809070 0.318555290
0.447233740 0.553248560 0.306794440
0.253541670 0.494284630 0.324073340
0.106628460 0.623293390 0.322250810
0.443342650 0.467478560 0.311841660
0.154968880 0.521491480 0.322740160
0.589640470 0.404128190 0.386712930
0.328216980 0.534290180 0.403770710
0.465337030 0.408860170 0.404594810
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)
0.66115468 0.66328808 0.00068761
0.41130474 0.91325669 0.00041821
0.41142818 0.66339375 0.00070430
0.16118483 0.91336148 0.00065426
0.91134291 0.41312463 0.00077723
0.91162400 0.16302916 0.00099953
0.66147269 0.41317977 0.00074571
0.16154184 0.16340405 0.00085075
0.91117236 0.91325675 0.00075488
0.91096205 0.66325540 0.00057075
0.66127570 0.91308189 0.00063997
0.16115258 0.66337115 0.00052301
0.66150991 0.16282900 0.00085629
0.41154274 0.41297078 0.00057899
0.41125008 0.16304667 0.00095108
0.16136605 0.41292515 0.00082816
0.74475354 0.74616215 0.07970055
0.74501890 0.49614004 0.07970663
0.49506025 0.74638996 0.07966667
0.99497549 0.49608767 0.07966278
0.49505759 0.99609988 0.07978267
0.24565650 0.24669525 0.08042227
0.24513658 0.99665400 0.07953435
0.99576157 0.24636538 0.07998190
0.49539080 0.49580721 0.07945358
0.24486476 0.74632161 0.07926939
0.24527100 0.49593943 0.07937310
0.99469770 0.74609329 0.07940103
0.74509941 0.24604776 0.07973703
0.74458180 0.99632431 0.07989719
0.49489683 0.24626615 0.07989903
0.99480956 0.99652026 0.07983911
0.32898383 0.32978726 0.15806017
0.07810132 0.57926438 0.15665210
0.07901498 0.32926287 0.15798669
0.82825288 0.57878172 0.15732038
0.57810279 0.07925351 0.15781643
0.57841856 0.82929806 0.15755791
0.32842496 0.07939542 0.15772087
0.82809102 0.83007985 0.15724813
0.57941870 0.57882964 0.15707938
0.57993168 0.32824781 0.15704800
0.32877921 0.58013608 0.15618277
0.83020587 0.32795362 0.15724193
0.32718288 0.83153324 0.15668664
0.07864580 0.07984544 0.15775457
0.07748835 0.83108839 0.15682248
0.82869652 0.07943675 0.15770765
0.41100340 0.41254159 0.23436829
0.41191757 0.16058813 0.23724201
0.15833894 0.41385311 0.23671058
0.66267277 0.16122421 0.23677316
0.16036602 0.66614672 0.23390407
0.91140572 0.91291456 0.23702876
0.90940313 0.66409690 0.23561008
0.66159789 0.91239291 0.23703640
0.16179128 0.16205549 0.23728042
0.91152608 0.41235754 0.23703876
0.91243456 0.16190047 0.23716236
0.66548719 0.41183243 0.23529913
0.41181006 0.91358140 0.23699657
0.41254592 0.66751555 0.23432044
0.16151186 0.91381128 0.23689048
0.66233822 0.66274015 0.23703163
0.54104670 0.39680907 0.31855529
0.44723374 0.55324856 0.30679444
0.25354167 0.49428463 0.32407334
0.10662846 0.62329339 0.32225081
0.44334265 0.46747856 0.31184166
0.15496888 0.52149148 0.32274016
0.58964047 0.40412819 0.38671293
0.32821698 0.53429018 0.40377071
0.46533703 0.40886017 0.40459481
position of ions in cartesian coordinates (Angst):
11.00705924 6.36858475 0.01997673
9.62268646 8.76866750 0.01215001
8.23895247 6.36959934 0.02046161
6.85021311 8.76967364 0.01900783
12.39410252 3.96663124 0.02258041
11.01082736 1.56533044 0.02903876
9.62412223 3.96716067 0.02166467
2.69682019 1.56892996 0.02471634
15.16466875 8.76866807 0.02193108
13.77646723 6.36827097 0.01658166
12.39312032 8.76698915 0.01859267
5.46404682 6.36938235 0.01519470
8.23672806 1.56340860 0.02487729
6.85201552 3.96515404 0.01682106
5.46332918 1.56549856 0.02763117
4.07807881 3.96471592 0.02406005
12.39331959 7.16430316 2.31549317
11.01027670 4.76370673 2.31566981
9.62625809 7.16649049 2.31450888
13.78122993 4.76320390 2.31439586
11.01048291 9.56408942 2.31787896
4.09111150 2.36865346 2.33646088
8.24270558 9.56940982 2.31066466
12.40562224 2.36548620 2.32366707
8.24083007 4.76051105 2.30831810
6.85198700 7.16583422 2.30296693
5.46851000 4.76178057 2.30597996
15.16404360 7.16364200 2.30679139
9.62479541 2.36243656 2.31655300
13.77817680 9.56624429 2.32120604
6.85203524 2.36453344 2.32125949
16.55351301 9.56812571 2.31951867
5.47556957 3.16646443 4.59202909
4.07702424 5.56182812 4.55112126
2.70128318 3.16142948 4.58989432
12.39120342 5.55719384 4.57053641
6.84870522 0.76095547 4.58494786
11.01004014 7.96253564 4.57743723
4.08133894 0.76231803 4.58217161
13.78246736 7.97004203 4.56843737
9.63266958 5.55765395 4.56353478
8.24926924 3.15168335 4.56262311
6.86109698 5.57019778 4.53748610
11.02240315 3.14885867 4.56825725
8.23700607 7.98399680 4.55212473
1.31455722 0.76663891 4.58315068
5.46620196 7.97972556 4.55607121
9.62802845 0.76271486 4.58178754
6.84365672 3.96103316 6.80896399
5.45710078 1.54189280 6.89245249
4.04966165 3.97362577 6.87701316
8.24072450 1.54800015 6.87883126
5.47071254 6.39603209 6.79547728
15.16535907 8.76538252 6.88625706
13.76384845 6.37635066 6.84504099
12.39287308 8.76037388 6.88647902
2.69211003 1.55598171 6.89356839
12.39188098 3.95926600 6.88654759
11.01355712 1.55449328 6.89013846
9.66116167 3.95422413 6.83600714
9.63008891 8.77178521 6.88532186
8.27419373 6.40917496 6.80757383
6.85633231 8.77399241 6.88223969
11.01714361 6.36332378 6.88634044
8.19822126 3.80997679 9.25479935
8.02534082 5.31203628 8.91311830
5.55103279 4.74589195 9.41511201
4.63737436 5.98457427 9.36216312
7.50673904 4.48851248 9.05975221
4.60898599 5.00711951 9.37637992
8.77754866 3.88025159 11.23494316
6.60071917 5.13000670 11.73051280
7.42564044 3.92568587 11.75445489
--------------------------------------------------------------------------------------------------------
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 4640 (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) : 0.4224040E+04 (-0.2538526E+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] -14396.702574
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 = 1353.65741927
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -403257.53845258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67630542
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00239488
eigenvalues EBANDS = 2466.86475030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.04043061 eV
energy without entropy = 4224.04282549 energy(sigma->0) = 4224.04122890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4328692E+04 (-0.3926467E+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] -14396.702574
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 = 1353.65741927
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -403257.53845258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67630542
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00458479
eigenvalues EBANDS = -1861.83424063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.65158066 eV
energy without entropy = -104.65616544 energy(sigma->0) = -104.65310892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3223798E+03 (-0.3011050E+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] -14396.702574
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 = 1353.65741927
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -403257.53845258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67630542
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01128008
eigenvalues EBANDS = -2184.22071638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.03136111 eV
energy without entropy = -427.04264119 energy(sigma->0) = -427.03512114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.8475359E+01 (-0.8376803E+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] -14396.702574
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 = 1353.65741927
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -403257.53845258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67630542
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01343671
eigenvalues EBANDS = -2192.69823172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.50671982 eV
energy without entropy = -435.52015653 energy(sigma->0) = -435.51119872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.2960470E+00 (-0.2953263E+00)
number of electron 674.0000009 magnetization 69.8762144
augmentation part 188.3531672 magnetization 53.5970551
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.702574
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) = 0.99547E+01 rms(broyden)= 0.99543E+01
rms(prec ) = 0.10030E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741927
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -403257.53845258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67630542
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01343622
eigenvalues EBANDS = -2192.99427824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.80276682 eV
energy without entropy = -435.81620305 energy(sigma->0) = -435.80724556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4689467E+02 (-0.1109903E+02)
number of electron 674.0000010 magnetization 67.1587857
augmentation part 199.3384784 magnetization 50.4053074
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.813563 electrons x Angstroem
Tr[quadrupol] -14383.144585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019363 eV
added-field ion interaction 6.820595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72821E+01 rms(broyden)= 0.72815E+01
rms(prec ) = 0.78038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
0.9024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.45350255
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402416.11507321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01267089
PAW double counting = 52078.75632410 -50370.71743808
entropy T*S EENTRO = 0.01372583
eigenvalues EBANDS = -2908.84268956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90809810 eV
energy without entropy = -388.92182393 energy(sigma->0) = -388.91267338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11301
total energy-change (2. order) :-0.4079605E+03 (-0.4312254E+02)
number of electron 674.0000008 magnetization 65.6379427
augmentation part 181.7188412 magnetization 46.4261802
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.396557 electrons x Angstroem
Tr[quadrupol] -14390.925279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.196990 eV
added-field ion interaction -320.813999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14824E+02 rms(broyden)= 0.14823E+02
rms(prec ) = 0.19955E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6043
1.0596 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1031.64128251
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -403226.48538243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.18640402
PAW double counting = 55988.07839065 -54312.92312159
entropy T*S EENTRO = -0.00546818
eigenvalues EBANDS = -2136.89155138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -796.86856702 eV
energy without entropy = -796.86309884 energy(sigma->0) = -796.86674430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10032
total energy-change (2. order) : 0.2986175E+03 (-0.1146970E+02)
number of electron 674.0000009 magnetization 62.8165035
augmentation part 195.8699029 magnetization 50.6349136
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.382860 electrons x Angstroem
Tr[quadrupol] -14398.894464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.166110 eV
added-field ion interaction 105.291321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91359E+01 rms(broyden)= 0.91356E+01
rms(prec ) = 0.10288E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
1.3943 0.3238 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1458.77748208
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402965.83287723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.87777166
PAW double counting = 57933.54051279 -56282.85442509
entropy T*S EENTRO = -0.01360250
eigenvalues EBANDS = -2501.27684600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.25110491 eV
energy without entropy = -498.23750241 energy(sigma->0) = -498.24657074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.7954833E+02 (-0.6617259E+01)
number of electron 674.0000009 magnetization 60.1863818
augmentation part 200.2570993 magnetization 49.9945298
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.304121 electrons x Angstroem
Tr[quadrupol] -14376.038304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002706 eV
added-field ion interaction -10.716035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57669E+01 rms(broyden)= 0.57666E+01
rms(prec ) = 0.77051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
1.6982 0.6471 0.3789 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.93352996
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402339.48148428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.71259198
PAW double counting = 60701.76142015 -59080.96943000
entropy T*S EENTRO = -0.02429538
eigenvalues EBANDS = -2907.16598507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.70277327 eV
energy without entropy = -418.67847790 energy(sigma->0) = -418.69467481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) : 0.3144153E+02 (-0.4067433E+01)
number of electron 674.0000010 magnetization 58.4385537
augmentation part 200.0846541 magnetization 43.5747810
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.236510 electrons x Angstroem
Tr[quadrupol] -14403.908038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.146332 eV
added-field ion interaction -58.787282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41000E+01 rms(broyden)= 0.40997E+01
rms(prec ) = 0.58703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
1.8259 0.5810 0.5810 0.3577 0.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.71865646
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402977.68760262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.84074056
PAW double counting = 61196.63429092 -59568.93199160
entropy T*S EENTRO = -0.00600268
eigenvalues EBANDS = -2200.36021138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.26124097 eV
energy without entropy = -387.25523828 energy(sigma->0) = -387.25924007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10324
total energy-change (2. order) : 0.1852822E+01 (-0.2331848E+01)
number of electron 674.0000010 magnetization 56.7674907
augmentation part 199.5161786 magnetization 40.5894471
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.645560 electrons x Angstroem
Tr[quadrupol] -14414.954263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012192 eV
added-field ion interaction -26.599222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44684E+01 rms(broyden)= 0.44682E+01
rms(prec ) = 0.56397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6719
2.1040 0.7022 0.4356 0.4356 0.1258 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.04085665
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -403197.06269943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.69306037
PAW double counting = 61665.95150630 -60039.76525124
entropy T*S EENTRO = -0.01066253
eigenvalues EBANDS = -2010.78610820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.40841871 eV
energy without entropy = -385.39775618 energy(sigma->0) = -385.40486453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.9925574E+01 (-0.7603892E+00)
number of electron 674.0000010 magnetization 55.7499918
augmentation part 200.5385770 magnetization 39.4550669
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.093463 electrons x Angstroem
Tr[quadrupol] -14407.467894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction 4.129857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29780E+01 rms(broyden)= 0.29773E+01
rms(prec ) = 0.38061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6395
2.0702 0.5654 0.5654 0.4447 0.4447 0.1253 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78187199
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -403010.71384195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14245159
PAW double counting = 62358.36011409 -60740.80547900
entropy T*S EENTRO = 0.00361104
eigenvalues EBANDS = -2207.78245218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.48284504 eV
energy without entropy = -375.48645608 energy(sigma->0) = -375.48404872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.9525754E+00 (-0.3332997E+00)
number of electron 674.0000010 magnetization 55.0799824
augmentation part 200.9285966 magnetization 39.3216469
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.326126 electrons x Angstroem
Tr[quadrupol] -14402.088810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003111 eV
added-field ion interaction 12.464431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23545E+01 rms(broyden)= 0.23544E+01
rms(prec ) = 0.30103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6068
2.0775 0.5333 0.5333 0.5858 0.1254 0.3799 0.3799 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.11359036
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402888.92446149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41767368
PAW double counting = 62248.91076056 -60631.02547986
entropy T*S EENTRO = -0.00180772
eigenvalues EBANDS = -2335.55142451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.53026963 eV
energy without entropy = -374.52846190 energy(sigma->0) = -374.52966705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) : 0.1366627E+01 (-0.1348822E+00)
number of electron 674.0000010 magnetization 53.6140809
augmentation part 201.0122721 magnetization 37.8916855
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.377874 electrons x Angstroem
Tr[quadrupol] -14399.036799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004177 eV
added-field ion interaction 16.697078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15528E+01 rms(broyden)= 0.15527E+01
rms(prec ) = 0.18562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
2.1095 0.7437 0.7437 0.5705 0.4387 0.4387 0.1254 0.2583 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.34517154
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402825.86051852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.95580704
PAW double counting = 62243.93602952 -60626.05217873
entropy T*S EENTRO = -0.01185142
eigenvalues EBANDS = -2400.00698118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.16364238 eV
energy without entropy = -373.15179096 energy(sigma->0) = -373.15969191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10441
total energy-change (2. order) :-0.3607762E+01 (-0.1320216E+00)
number of electron 674.0000010 magnetization 51.6573716
augmentation part 201.1302681 magnetization 36.0877809
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.485345 electrons x Angstroem
Tr[quadrupol] -14393.225688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006891 eV
added-field ion interaction 15.653600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12320E+01 rms(broyden)= 0.12319E+01
rms(prec ) = 0.13262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6316
2.0869 0.9252 0.9252 0.5301 0.5301 0.3749 0.3749 0.1254 0.2316 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.29897916
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402721.89494447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.42448278
PAW double counting = 62318.82448936 -60701.62691888
entropy T*S EENTRO = -0.00649508
eigenvalues EBANDS = -2502.32187677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.77140452 eV
energy without entropy = -376.76490944 energy(sigma->0) = -376.76923950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) :-0.5526458E+01 (-0.1189370E+00)
number of electron 674.0000010 magnetization 48.7124028
augmentation part 201.0561474 magnetization 33.3725486
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.591154 electrons x Angstroem
Tr[quadrupol] -14390.982394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010223 eV
added-field ion interaction 17.302415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13289E+01 rms(broyden)= 0.13289E+01
rms(prec ) = 0.15926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6589
1.9369 1.1629 1.1629 0.6438 0.6438 0.3943 0.3943 0.1254 0.3268 0.2679
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.94446262
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402688.10221614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.07528947
PAW double counting = 62309.97370220 -60691.56889332
entropy T*S EENTRO = -0.00913011
eigenvalues EBANDS = -2541.14195648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29786240 eV
energy without entropy = -382.28873229 energy(sigma->0) = -382.29481903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11354
total energy-change (2. order) :-0.5786807E+01 (-0.2238888E+00)
number of electron 674.0000010 magnetization 46.4165150
augmentation part 200.5884584 magnetization 31.7635423
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.641576 electrons x Angstroem
Tr[quadrupol] -14392.137219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012042 eV
added-field ion interaction 36.006144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10296E+01 rms(broyden)= 0.10296E+01
rms(prec ) = 0.11556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
1.8088 1.8088 0.9548 0.6756 0.6756 0.5928 0.3748 0.3748 0.1254 0.2657
0.2296 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.64637318
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402724.02631722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.42617463
PAW double counting = 62221.59325855 -60600.11484336
entropy T*S EENTRO = -0.00225693
eigenvalues EBANDS = -2529.13793721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.08466898 eV
energy without entropy = -388.08241205 energy(sigma->0) = -388.08391667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10595
total energy-change (2. order) :-0.3211855E+01 (-0.9463940E-01)
number of electron 674.0000010 magnetization 44.5483150
augmentation part 200.4252595 magnetization 30.2517262
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.704214 electrons x Angstroem
Tr[quadrupol] -14392.555769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014508 eV
added-field ion interaction 43.723702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67168E+00 rms(broyden)= 0.67166E+00
rms(prec ) = 0.70994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6738
1.9352 1.9352 0.9094 0.6615 0.6615 0.7030 0.3995 0.3995 0.3510 0.1254
0.2465 0.2465 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.36146485
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402737.18985414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.05571086
PAW double counting = 62193.64338897 -60571.16962708
entropy T*S EENTRO = -0.01101788
eigenvalues EBANDS = -2525.51746854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.29652358 eV
energy without entropy = -391.28550570 energy(sigma->0) = -391.29285096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) :-0.2801645E+01 (-0.4121503E-01)
number of electron 674.0000010 magnetization 41.8321805
augmentation part 200.4452991 magnetization 28.1190005
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.735922 electrons x Angstroem
Tr[quadrupol] -14392.021949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015844 eV
added-field ion interaction 47.888103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64973E+00 rms(broyden)= 0.64973E+00
rms(prec ) = 0.71846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
2.1043 2.1043 0.6970 0.6970 0.7780 0.7780 0.6916 0.4103 0.4103 0.1254
0.3124 0.2567 0.2283 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.52452962
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402723.84658006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.85065996
PAW double counting = 62197.88011895 -60575.73712525
entropy T*S EENTRO = -0.01451317
eigenvalues EBANDS = -2543.28613804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.09816862 eV
energy without entropy = -394.08365545 energy(sigma->0) = -394.09333090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11425
total energy-change (2. order) :-0.3112845E+01 (-0.8481941E-01)
number of electron 674.0000010 magnetization 38.3129345
augmentation part 200.4667603 magnetization 25.6108648
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.728599 electrons x Angstroem
Tr[quadrupol] -14391.713797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015530 eV
added-field ion interaction 49.585439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70982E+00 rms(broyden)= 0.70981E+00
rms(prec ) = 0.81413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7236
2.2970 2.2970 1.0099 1.0099 0.6859 0.6859 0.6452 0.3983 0.3983 0.3646
0.1254 0.2767 0.2503 0.2239 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.22217987
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402716.29066490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.69783295
PAW double counting = 62167.07806389 -60545.10319706
entropy T*S EENTRO = -0.01592702
eigenvalues EBANDS = -2553.33018081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.21101370 eV
energy without entropy = -397.19508667 energy(sigma->0) = -397.20570469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12032
total energy-change (2. order) :-0.2944692E+01 (-0.1170742E+00)
number of electron 674.0000010 magnetization 34.9026499
augmentation part 200.4390519 magnetization 23.4940847
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.700366 electrons x Angstroem
Tr[quadrupol] -14391.893835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014350 eV
added-field ion interaction 43.484737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66417E+00 rms(broyden)= 0.66416E+00
rms(prec ) = 0.75395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7511
2.5038 2.5038 1.2022 1.2022 0.6655 0.6655 0.5814 0.5814 0.3903 0.3903
0.1254 0.3279 0.2518 0.2345 0.1856 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.12265842
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402726.46286712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.68855022
PAW double counting = 62099.80792122 -60477.64067010
entropy T*S EENTRO = -0.01822475
eigenvalues EBANDS = -2538.18395269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.15570541 eV
energy without entropy = -400.13748066 energy(sigma->0) = -400.14963049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11913
total energy-change (2. order) :-0.2847999E+01 (-0.9827298E-01)
number of electron 674.0000010 magnetization 29.3884359
augmentation part 200.3217542 magnetization 19.1576104
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.601713 electrons x Angstroem
Tr[quadrupol] -14392.479532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010592 eV
added-field ion interaction 26.587872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56267E+00 rms(broyden)= 0.56266E+00
rms(prec ) = 0.63416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8442
4.0297 2.3317 1.3916 1.3916 0.6708 0.6708 0.6777 0.6777 0.3971 0.3971
0.4247 0.1254 0.2951 0.2566 0.2310 0.1858 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.22955105
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402753.71892501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.58256525
PAW double counting = 62020.31789336 -60397.68295141
entropy T*S EENTRO = -0.01420279
eigenvalues EBANDS = -2495.24851440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.00370458 eV
energy without entropy = -402.98950179 energy(sigma->0) = -402.99897032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12907
total energy-change (2. order) :-0.4224565E+01 (-0.1968544E+00)
number of electron 674.0000010 magnetization 26.0988018
augmentation part 200.0899402 magnetization 18.1761958
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.319822 electrons x Angstroem
Tr[quadrupol] -14394.823743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002992 eV
added-field ion interaction 14.131969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69250E+00 rms(broyden)= 0.69248E+00
rms(prec ) = 0.82263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8649
4.7217 2.4353 1.4466 1.4466 0.6774 0.6774 0.6729 0.6729 0.5030 0.3957
0.3957 0.1254 0.2987 0.2623 0.2287 0.2250 0.1856 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.78124740
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402806.96910807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.49675810
PAW double counting = 61900.84922976 -60277.64984837
entropy T*S EENTRO = -0.02526822
eigenvalues EBANDS = -2431.24215945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.22826947 eV
energy without entropy = -407.20300125 energy(sigma->0) = -407.21984673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11814
total energy-change (2. order) :-0.1641124E+01 (-0.6496463E-01)
number of electron 674.0000010 magnetization 25.5311226
augmentation part 199.9704698 magnetization 19.1906606
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.099543 electrons x Angstroem
Tr[quadrupol] -14396.773889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction 3.804507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70728E+00 rms(broyden)= 0.70728E+00
rms(prec ) = 0.85444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8207
4.6816 2.4018 1.4359 1.4359 0.6762 0.6762 0.6786 0.6786 0.5010 0.3959
0.3959 0.1254 0.3013 0.2620 0.2318 0.2318 0.1857 0.1966 0.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.45648841
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402845.86158292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29569460
PAW double counting = 61816.09497777 -60192.52729817
entropy T*S EENTRO = -0.02225975
eigenvalues EBANDS = -2382.83629237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.86939304 eV
energy without entropy = -408.84713329 energy(sigma->0) = -408.86197312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10591
total energy-change (2. order) :-0.1408136E-01 (-0.4355391E-02)
number of electron 674.0000010 magnetization 25.5613201
augmentation part 199.9550444 magnetization 19.4747618
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.055026 electrons x Angstroem
Tr[quadrupol] -14397.248336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 1.938898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68708E+00 rms(broyden)= 0.68708E+00
rms(prec ) = 0.82956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
4.6693 2.3908 1.4301 1.4301 0.6766 0.6766 0.6821 0.6821 0.3542 0.5118
0.3957 0.3957 0.3022 0.1254 0.2647 0.2355 0.2328 0.1856 0.1973 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59108000
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402853.84266705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.32671894
PAW double counting = 61799.62691502 -60175.99445737
entropy T*S EENTRO = -0.02156788
eigenvalues EBANDS = -2373.10037543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.88347440 eV
energy without entropy = -408.86190652 energy(sigma->0) = -408.87628511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) : 0.5520391E-01 (-0.1062063E-02)
number of electron 674.0000010 magnetization 25.5715877
augmentation part 199.9533569 magnetization 19.4750582
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.056939 electrons x Angstroem
Tr[quadrupol] -14397.220305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 2.006294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68697E+00 rms(broyden)= 0.68697E+00
rms(prec ) = 0.83023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7743
4.6968 2.3983 1.4248 1.4248 0.4837 0.6764 0.6764 0.6868 0.6868 0.5135
0.3958 0.3958 0.1254 0.3028 0.2646 0.2355 0.2328 0.1857 0.1971 0.1284
0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65846998
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402853.42879961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38163561
PAW double counting = 61800.35090052 -60176.72076248
entropy T*S EENTRO = -0.02159853
eigenvalues EBANDS = -2373.57899536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82827049 eV
energy without entropy = -408.80667196 energy(sigma->0) = -408.82107098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11971
total energy-change (2. order) : 0.1901496E-01 (-0.1686422E-03)
number of electron 674.0000010 magnetization 25.4384910
augmentation part 199.9540415 magnetization 19.3374339
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.058072 electrons x Angstroem
Tr[quadrupol] -14397.206661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 2.046235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68730E+00 rms(broyden)= 0.68730E+00
rms(prec ) = 0.83059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
4.7485 2.3860 1.4249 1.4249 0.6764 0.6764 0.6854 0.6854 0.3731 0.3731
0.5239 0.3956 0.3956 0.1254 0.3038 0.2652 0.2386 0.2320 0.1857 0.1971
0.1722 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69840703
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402853.08169696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.39800067
PAW double counting = 61800.03723615 -60176.40518035
entropy T*S EENTRO = -0.02161369
eigenvalues EBANDS = -2373.96528776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80925553 eV
energy without entropy = -408.78764184 energy(sigma->0) = -408.80205096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) :-0.2339829E-01 (-0.2036696E-03)
number of electron 674.0000010 magnetization 23.6396167
augmentation part 199.9442792 magnetization 17.5591995
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.041635 electrons x Angstroem
Tr[quadrupol] -14397.332014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 1.467039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68761E+00 rms(broyden)= 0.68761E+00
rms(prec ) = 0.83409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7965
4.9092 2.3298 1.4121 1.4121 0.9596 0.9596 0.6756 0.6756 0.6871 0.6871
0.5229 0.3960 0.3960 0.1254 0.2844 0.2844 0.3043 0.2602 0.2339 0.2278
0.1857 0.1951 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.11925874
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402857.21342754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.40466985
PAW double counting = 61808.54508043 -60184.95244131
entropy T*S EENTRO = -0.02113375
eigenvalues EBANDS = -2369.24553961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.83265382 eV
energy without entropy = -408.81152007 energy(sigma->0) = -408.82560923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17056
total energy-change (2. order) :-0.2892353E+00 (-0.1085765E-01)
number of electron 674.0000010 magnetization 23.4611925
augmentation part 199.6183786 magnetization 17.3809408
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.106284 electrons x Angstroem
Tr[quadrupol] -14398.944155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction -8.184589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76401E+00 rms(broyden)= 0.76354E+00
rms(prec ) = 0.91991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7664
4.9028 2.3331 1.4094 1.4094 0.9869 0.9869 0.6754 0.6754 0.6885 0.6885
0.5223 0.3960 0.3960 0.2818 0.2818 0.3040 0.1254 0.2610 0.2334 0.2294
0.1858 0.1936 0.1936 0.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.46735125
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402903.42407515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28485731
PAW double counting = 61848.19059585 -60224.88743054
entropy T*S EENTRO = -0.02560253
eigenvalues EBANDS = -2313.25846463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.12188907 eV
energy without entropy = -409.09628654 energy(sigma->0) = -409.11335489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15009
total energy-change (2. order) : 0.3013382E+00 (-0.3668729E-02)
number of electron 674.0000010 magnetization 20.0481757
augmentation part 199.8559333 magnetization 14.3746118
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.079987 electrons x Angstroem
Tr[quadrupol] -14398.675137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -7.830108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66497E+00 rms(broyden)= 0.66471E+00
rms(prec ) = 0.80439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8453
5.3417 2.2575 1.7774 1.7774 1.4048 1.4048 0.6738 0.6738 0.7170 0.7170
0.4621 0.4621 0.5129 0.3951 0.3951 0.3245 0.1254 0.2927 0.2533 0.2324
0.2132 0.2132 0.1857 0.1984 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.82197606
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402899.83408301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.61981723
PAW double counting = 61844.97343437 -60221.67084327
entropy T*S EENTRO = -0.01929513
eigenvalues EBANDS = -2317.24243650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82055087 eV
energy without entropy = -408.80125574 energy(sigma->0) = -408.81411916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17643
total energy-change (2. order) :-0.8993907E+00 (-0.1894594E-01)
number of electron 674.0000010 magnetization 17.3298669
augmentation part 199.3822851 magnetization 12.1382855
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.361320 electrons x Angstroem
Tr[quadrupol] -14401.128363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003819 eV
added-field ion interaction -21.355802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96031E+00 rms(broyden)= 0.95958E+00
rms(prec ) = 0.11764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8773
5.7967 2.3210 2.1443 2.1443 1.4218 1.4218 0.6730 0.6730 0.7114 0.7114
0.5556 0.5556 0.5153 0.3943 0.3943 0.1254 0.3125 0.2901 0.2385 0.2385
0.2330 0.2330 0.1857 0.2061 0.2001 0.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.29264935
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402961.22933061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29565723
PAW double counting = 61881.04673096 -60258.36534835
entropy T*S EENTRO = -0.00955628
eigenvalues EBANDS = -2242.28162326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71994160 eV
energy without entropy = -409.71038532 energy(sigma->0) = -409.71675617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16815
total energy-change (2. order) : 0.1736130E+00 (-0.1328369E-01)
number of electron 674.0000010 magnetization 14.9003160
augmentation part 199.3891824 magnetization 10.5742675
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.473277 electrons x Angstroem
Tr[quadrupol] -14402.597719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006553 eV
added-field ion interaction -22.324759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94582E+00 rms(broyden)= 0.94579E+00
rms(prec ) = 0.11526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
6.6079 2.3440 2.2323 2.2323 1.4737 1.4737 0.6892 0.6892 0.6817 0.6817
0.6361 0.6361 0.5092 0.3938 0.3938 0.3271 0.3271 0.3033 0.1254 0.2575
0.2317 0.2152 0.2152 0.1857 0.1992 0.1992 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.32095876
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402986.05636265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.67352492
PAW double counting = 61857.32656348 -60234.91859947
entropy T*S EENTRO = -0.00846409
eigenvalues EBANDS = -2216.41482891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54632858 eV
energy without entropy = -409.53786449 energy(sigma->0) = -409.54350722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16409
total energy-change (2. order) :-0.6070614E+00 (-0.1158314E-01)
number of electron 674.0000010 magnetization 11.0601368
augmentation part 199.3506868 magnetization 7.6390416
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.521061 electrons x Angstroem
Tr[quadrupol] -14403.338496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007943 eV
added-field ion interaction -40.125150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87174E+00 rms(broyden)= 0.87174E+00
rms(prec ) = 0.10253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
7.7400 2.2931 2.1737 2.1737 1.5836 1.5836 0.7878 0.7878 0.6779 0.6779
0.6817 0.6817 0.4538 0.4313 0.4313 0.3893 0.3893 0.3207 0.1254 0.2876
0.2549 0.2325 0.2117 0.2117 0.1857 0.1991 0.1577 0.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.51917785
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -403010.58798896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.22134574
PAW double counting = 61838.74777934 -60216.53951282
entropy T*S EENTRO = -0.00086483
eigenvalues EBANDS = -2174.04420572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15339002 eV
energy without entropy = -410.15252519 energy(sigma->0) = -410.15310174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17115
total energy-change (2. order) :-0.1435862E+01 (-0.3844023E-01)
number of electron 674.0000010 magnetization 6.2875883
augmentation part 199.3180545 magnetization 3.7895664
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.634814 electrons x Angstroem
Tr[quadrupol] -14405.921397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011789 eV
added-field ion interaction -31.838547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76518E+00 rms(broyden)= 0.76518E+00
rms(prec ) = 0.87509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
11.1523 1.9688 1.9688 2.0646 1.8137 1.8137 0.8890 0.8890 0.8310 0.6703
0.6703 0.5615 0.5615 0.5680 0.5680 0.3924 0.3924 0.3445 0.1254 0.3080
0.2836 0.2555 0.2322 0.2130 0.2130 0.1857 0.1990 0.1593 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.80193501
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -403034.58331151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11845617
PAW double counting = 61812.53775537 -60190.64575414
entropy T*S EENTRO = 0.01674884
eigenvalues EBANDS = -2158.36596138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.58925227 eV
energy without entropy = -411.60600111 energy(sigma->0) = -411.59483521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17899
total energy-change (2. order) :-0.1718516E+01 (-0.7900055E-01)
number of electron 674.0000010 magnetization 5.4420085
augmentation part 199.4359861 magnetization 3.8397732
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.633416 electrons x Angstroem
Tr[quadrupol] -14407.130395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011738 eV
added-field ion interaction -46.887432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65336E+00 rms(broyden)= 0.65335E+00
rms(prec ) = 0.71224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
13.1120 2.0287 2.0287 1.9469 1.9226 1.9226 0.8954 0.8132 0.8132 0.6680
0.6680 0.6450 0.6450 0.5731 0.5731 0.3921 0.3921 0.3473 0.3473 0.3155
0.1254 0.2707 0.2576 0.2318 0.2121 0.2121 0.1857 0.1991 0.1585 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.75310124
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -403031.53051578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40804592
PAW double counting = 61726.01245459 -60104.20542906
entropy T*S EENTRO = 0.01287647
eigenvalues EBANDS = -2146.28918153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30776876 eV
energy without entropy = -413.32064524 energy(sigma->0) = -413.31206092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17762
total energy-change (2. order) :-0.9413711E+00 (-0.3065054E-01)
number of electron 674.0000010 magnetization 5.3084969
augmentation part 199.5512072 magnetization 3.9070361
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.572776 electrons x Angstroem
Tr[quadrupol] -14406.663301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009598 eV
added-field ion interaction -49.234430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56743E+00 rms(broyden)= 0.56743E+00
rms(prec ) = 0.62772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
15.0125 2.2115 2.2115 1.9869 1.9869 1.9436 1.0005 1.0005 0.7676 0.7676
0.6692 0.6692 0.6182 0.5659 0.5659 0.5067 0.3926 0.3926 0.3579 0.3147
0.1254 0.2942 0.2546 0.2420 0.2322 0.2128 0.2128 0.1857 0.1991 0.1587
0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.40824336
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402998.03368188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05455995
PAW double counting = 61682.20617994 -60060.24172363
entropy T*S EENTRO = 0.01425321
eigenvalues EBANDS = -2177.18785022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.24913991 eV
energy without entropy = -414.26339312 energy(sigma->0) = -414.25389098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17574
total energy-change (2. order) :-0.5344176E+00 (-0.1765160E-01)
number of electron 674.0000010 magnetization 4.4745886
augmentation part 200.0227048 magnetization 3.8704145
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.510755 electrons x Angstroem
Tr[quadrupol] -14405.640851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007632 eV
added-field ion interaction -46.950977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33661E+00 rms(broyden)= 0.33391E+00
rms(prec ) = 0.35188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
16.8857 2.2911 2.2911 2.0309 2.0309 1.8884 1.1762 1.1762 0.7706 0.7706
0.6684 0.6684 0.5608 0.5608 0.5591 0.5591 0.3928 0.3928 0.3993 0.3267
0.3087 0.1254 0.2668 0.2581 0.2320 0.1857 0.2112 0.2112 0.1990 0.2162
0.1586 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.69366261
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402954.95324111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03352155
PAW double counting = 61657.47495280 -60035.28903764
entropy T*S EENTRO = 0.00524811
eigenvalues EBANDS = -2222.27954324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78355755 eV
energy without entropy = -414.78880565 energy(sigma->0) = -414.78530692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16596
total energy-change (2. order) :-0.6926178E+00 (-0.7400169E-02)
number of electron 674.0000010 magnetization 3.7458785
augmentation part 200.0746252 magnetization 3.2734867
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.568407 electrons x Angstroem
Tr[quadrupol] -14406.452459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009452 eV
added-field ion interaction -31.899820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30511E+00 rms(broyden)= 0.30497E+00
rms(prec ) = 0.32585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
18.2824 2.2864 2.2864 2.0788 2.0788 1.7935 1.3092 1.3092 0.7727 0.7727
0.6693 0.6693 0.5943 0.5943 0.5478 0.5478 0.4782 0.3927 0.3927 0.3409
0.1254 0.3020 0.2834 0.2555 0.2555 0.2316 0.2116 0.2116 0.1857 0.1990
0.1777 0.1587 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.74299891
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402931.51447518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13978043
PAW double counting = 61661.12015075 -60038.94787208
entropy T*S EENTRO = 0.00369017
eigenvalues EBANDS = -2260.55132767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47617530 eV
energy without entropy = -415.47986547 energy(sigma->0) = -415.47740536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15399
total energy-change (2. order) :-0.1488313E+00 (-0.2984422E-02)
number of electron 674.0000010 magnetization 2.2910362
augmentation part 200.1109940 magnetization 1.9572865
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.515950 electrons x Angstroem
Tr[quadrupol] -14406.006226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007788 eV
added-field ion interaction -36.652782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23207E+00 rms(broyden)= 0.23206E+00
rms(prec ) = 0.24361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
20.3599 2.1782 2.1782 2.3817 2.3817 1.4946 1.4323 1.4323 0.7831 0.7831
0.6712 0.6712 0.6803 0.6803 0.5422 0.5422 0.5210 0.3928 0.3928 0.4169
0.3235 0.3235 0.2859 0.1254 0.2570 0.2355 0.2336 0.2126 0.2126 0.1857
0.1991 0.1587 0.1669 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.99170107
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402916.10858605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85105529
PAW double counting = 61671.02926406 -60048.94922865
entropy T*S EENTRO = 0.00226691
eigenvalues EBANDS = -2270.97235863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62500663 eV
energy without entropy = -415.62727354 energy(sigma->0) = -415.62576227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14776
total energy-change (2. order) :-0.3203936E+00 (-0.2065954E-02)
number of electron 674.0000010 magnetization 1.3214978
augmentation part 200.1514218 magnetization 1.2717868
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.495874 electrons x Angstroem
Tr[quadrupol] -14406.055646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007194 eV
added-field ion interaction -38.185612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22824E+00 rms(broyden)= 0.22823E+00
rms(prec ) = 0.27281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
21.9769 2.6379 2.6379 2.1446 2.1446 1.4822 1.4822 1.3549 0.8245 0.8245
0.7680 0.7680 0.6720 0.6720 0.5353 0.5353 0.5083 0.5083 0.3930 0.3930
0.3421 0.3421 0.2996 0.1254 0.2643 0.2583 0.2374 0.2317 0.2120 0.2120
0.1857 0.1991 0.1588 0.1642 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.45946501
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402903.44126848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45327334
PAW double counting = 61693.35476860 -60071.58255292
entropy T*S EENTRO = 0.00197606
eigenvalues EBANDS = -2281.72194119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94540020 eV
energy without entropy = -415.94737626 energy(sigma->0) = -415.94605889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13756
total energy-change (2. order) :-0.9510750E-03 (-0.1368314E-02)
number of electron 674.0000010 magnetization 1.0955950
augmentation part 200.1751805 magnetization 1.2091809
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.488925 electrons x Angstroem
Tr[quadrupol] -14405.710320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006993 eV
added-field ion interaction -37.650525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18872E+00 rms(broyden)= 0.18872E+00
rms(prec ) = 0.22718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
22.3548 2.6449 2.6449 2.1568 2.1568 1.4973 1.4973 1.4278 0.9087 0.9087
0.7614 0.7614 0.6719 0.6719 0.5439 0.5439 0.5429 0.4622 0.4622 0.3928
0.3928 0.3323 0.3223 0.1254 0.2857 0.2750 0.2567 0.2322 0.2322 0.2123
0.2123 0.1857 0.1991 0.1588 0.1642 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.99475268
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402885.91637598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35875864
PAW double counting = 61721.89895795 -60100.42422920
entropy T*S EENTRO = 0.00159312
eigenvalues EBANDS = -2299.39068786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94635128 eV
energy without entropy = -415.94794440 energy(sigma->0) = -415.94688232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12707
total energy-change (2. order) :-0.1219075E+00 (-0.7341595E-03)
number of electron 674.0000010 magnetization 1.1242229
augmentation part 200.1815155 magnetization 1.2463759
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.474650 electrons x Angstroem
Tr[quadrupol] -14405.152577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006591 eV
added-field ion interaction -36.551258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16260E+00 rms(broyden)= 0.16260E+00
rms(prec ) = 0.19075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
22.4514 2.6647 2.6647 2.1660 2.1660 1.5614 1.4819 1.4819 0.9834 0.9834
0.7694 0.7694 0.6709 0.6709 0.5509 0.5509 0.5573 0.5148 0.5148 0.3926
0.3926 0.3475 0.3135 0.3135 0.1254 0.2867 0.2554 0.2329 0.2326 0.2326
0.2121 0.2121 0.1857 0.1991 0.1588 0.1641 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.09442153
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402870.31065968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17220948
PAW double counting = 61733.34045777 -60111.91577095
entropy T*S EENTRO = 0.00167305
eigenvalues EBANDS = -2315.98146934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06825877 eV
energy without entropy = -416.06993182 energy(sigma->0) = -416.06881645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12310
total energy-change (2. order) :-0.1300131E+00 (-0.5758617E-03)
number of electron 674.0000010 magnetization 1.0979245
augmentation part 200.1837663 magnetization 1.1799536
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.455902 electrons x Angstroem
Tr[quadrupol] -14404.634600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006081 eV
added-field ion interaction -33.747273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14004E+00 rms(broyden)= 0.14004E+00
rms(prec ) = 0.16096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
22.6422 2.7274 2.7274 2.1725 2.1725 1.8002 1.4962 1.4962 1.0415 1.0415
0.7760 0.7760 0.6707 0.6707 0.6125 0.6125 0.5492 0.5492 0.4979 0.3928
0.3928 0.4179 0.3267 0.3267 0.1254 0.2937 0.2606 0.2606 0.2332 0.2332
0.2122 0.2122 0.1991 0.1857 0.1153 0.1588 0.1638 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.89891746
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402854.92000157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97873646
PAW double counting = 61738.98643268 -60117.53878980
entropy T*S EENTRO = 0.00162465
eigenvalues EBANDS = -2334.13607108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19827183 eV
energy without entropy = -416.19989648 energy(sigma->0) = -416.19881338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12581
total energy-change (2. order) :-0.1447068E+00 (-0.8787522E-03)
number of electron 674.0000010 magnetization 0.8666258
augmentation part 200.1918295 magnetization 0.9076454
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.421253 electrons x Angstroem
Tr[quadrupol] -14403.873800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005191 eV
added-field ion interaction -29.925568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11504E+00 rms(broyden)= 0.11503E+00
rms(prec ) = 0.13429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
22.9361 2.7689 2.7689 2.1787 2.1787 1.7199 1.6065 1.6065 1.1259 1.1259
0.7770 0.7770 0.6714 0.6714 0.6936 0.6936 0.5454 0.5454 0.4958 0.4958
0.3929 0.3929 0.3567 0.3267 0.3267 0.1254 0.2861 0.2644 0.2566 0.2326
0.2326 0.2122 0.2122 0.1857 0.1991 0.1153 0.1588 0.1634 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.72151135
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402831.96909183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72389676
PAW double counting = 61741.78089176 -60120.28344840
entropy T*S EENTRO = 0.00133325
eigenvalues EBANDS = -2360.84895092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34297866 eV
energy without entropy = -416.34431191 energy(sigma->0) = -416.34342308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11928
total energy-change (2. order) :-0.8311281E-01 (-0.5415276E-03)
number of electron 674.0000010 magnetization 0.8156917
augmentation part 200.2059077 magnetization 0.8734582
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.401483 electrons x Angstroem
Tr[quadrupol] -14403.665628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004716 eV
added-field ion interaction -18.938183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92146E-01 rms(broyden)= 0.92145E-01
rms(prec ) = 0.10469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
22.9868 2.8291 2.8291 2.1803 2.1803 1.7482 1.7482 1.7620 1.1442 1.1442
0.7748 0.7748 0.7914 0.7914 0.6718 0.6718 0.5472 0.5472 0.5067 0.5067
0.3928 0.3928 0.4187 0.3352 0.3352 0.1254 0.2998 0.2890 0.2585 0.2585
0.2327 0.2327 0.2122 0.2122 0.1991 0.1857 0.1153 0.1588 0.1658 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.70937203
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402813.27571890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53060488
PAW double counting = 61742.77054471 -60121.31119375
entropy T*S EENTRO = 0.00117789
eigenvalues EBANDS = -2390.38175770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42609147 eV
energy without entropy = -416.42726936 energy(sigma->0) = -416.42648410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12031
total energy-change (2. order) :-0.1327568E+00 (-0.5718161E-03)
number of electron 674.0000010 magnetization 0.8233906
augmentation part 200.2151039 magnetization 0.8570270
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.355054 electrons x Angstroem
Tr[quadrupol] -14402.958576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003688 eV
added-field ion interaction -12.510718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67915E-01 rms(broyden)= 0.67914E-01
rms(prec ) = 0.74983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
22.9653 2.8473 2.8473 2.1787 2.1787 2.0357 1.8682 1.8682 1.0715 1.0715
0.8976 0.8976 0.7720 0.7720 0.6716 0.6716 0.5477 0.5477 0.5747 0.4969
0.4969 0.3928 0.3928 0.3703 0.3360 0.1254 0.3130 0.3042 0.2720 0.2596
0.2536 0.2328 0.2328 0.2122 0.2122 0.1991 0.1857 0.1153 0.1588 0.1657
0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.13786488
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402792.28937004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28346726
PAW double counting = 61748.86550223 -60127.47371919
entropy T*S EENTRO = 0.00086536
eigenvalues EBANDS = -2417.61433814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55884826 eV
energy without entropy = -416.55971362 energy(sigma->0) = -416.55913671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12218
total energy-change (2. order) :-0.1175985E+00 (-0.6329277E-03)
number of electron 674.0000010 magnetization 0.7656981
augmentation part 200.2225874 magnetization 0.7629985
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.310703 electrons x Angstroem
Tr[quadrupol] -14401.775454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002824 eV
added-field ion interaction -13.728998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54061E-01 rms(broyden)= 0.54059E-01
rms(prec ) = 0.57446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
22.9758 2.9708 2.9708 2.1790 2.1790 2.0852 1.9693 1.9693 1.1158 1.1158
1.0660 0.7736 0.7736 0.6713 0.6713 0.7597 0.6469 0.6469 0.5470 0.5470
0.4922 0.4922 0.3928 0.3928 0.3667 0.3301 0.3227 0.1254 0.2845 0.2726
0.2545 0.2526 0.2328 0.2328 0.2122 0.2122 0.1991 0.1857 0.1153 0.1588
0.1657 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.92044898
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402769.88053059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05204439
PAW double counting = 61751.98920536 -60130.64241077
entropy T*S EENTRO = 0.00045126
eigenvalues EBANDS = -2438.64653476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67644676 eV
energy without entropy = -416.67689802 energy(sigma->0) = -416.67659718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11615
total energy-change (2. order) :-0.4725869E-01 (-0.4172542E-03)
number of electron 674.0000010 magnetization 0.4969344
augmentation part 200.2281806 magnetization 0.4728634
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.272828 electrons x Angstroem
Tr[quadrupol] -14401.039677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002178 eV
added-field ion interaction -7.985358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54335E-01 rms(broyden)= 0.54334E-01
rms(prec ) = 0.60129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
23.1897 4.7983 2.1804 2.1804 2.5875 2.3265 2.3265 1.9124 1.3251 1.3251
1.2861 0.7739 0.7739 0.6715 0.6715 0.7761 0.7761 0.6874 0.5465 0.5465
0.5131 0.5131 0.3928 0.3928 0.3943 0.3312 0.3312 0.1254 0.3098 0.2904
0.2630 0.2581 0.2462 0.2327 0.2327 0.2122 0.2122 0.1857 0.1991 0.1153
0.1588 0.1657 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.66473523
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402750.99114827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92086412
PAW double counting = 61755.62046079 -60134.33689118
entropy T*S EENTRO = 0.00017991
eigenvalues EBANDS = -2463.13278542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72370545 eV
energy without entropy = -416.72388537 energy(sigma->0) = -416.72376542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12293
total energy-change (2. order) :-0.7441694E-01 (-0.6230337E-03)
number of electron 674.0000010 magnetization 0.2970534
augmentation part 200.2284756 magnetization 0.2772707
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.232414 electrons x Angstroem
Tr[quadrupol] -14399.835505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001580 eV
added-field ion interaction -6.109069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50862E-01 rms(broyden)= 0.50861E-01
rms(prec ) = 0.58664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
23.4432 6.0859 2.4854 2.4854 2.1792 2.1792 2.1500 2.1500 1.3573 1.3573
1.2378 0.8463 0.8463 0.7735 0.7735 0.6715 0.6715 0.6477 0.6477 0.5467
0.5467 0.4926 0.4926 0.3928 0.3928 0.3725 0.3285 0.3285 0.1254 0.3064
0.2884 0.2622 0.2582 0.2445 0.2328 0.2328 0.2122 0.2122 0.1857 0.1991
0.1153 0.1588 0.1657 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.54162185
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402728.03226973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78189979
PAW double counting = 61761.57179555 -60140.39087770
entropy T*S EENTRO = -0.00009998
eigenvalues EBANDS = -2487.80107155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79812240 eV
energy without entropy = -416.79802242 energy(sigma->0) = -416.79808907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11252
total energy-change (2. order) :-0.7560377E-01 (-0.2468279E-03)
number of electron 674.0000010 magnetization -0.0183111
augmentation part 200.2222582 magnetization -0.0181453
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.237725 electrons x Angstroem
Tr[quadrupol] -14398.960655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001653 eV
added-field ion interaction -16.887856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40044E-01 rms(broyden)= 0.40043E-01
rms(prec ) = 0.45721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
23.7507 4.6554 2.1541 2.1541 2.5853 2.0768 2.0768 1.4509 1.2095 1.2095
0.7381 0.7381 0.7440 0.7440 0.5832 0.5832 0.5545 0.5545 0.5019 0.5019
0.4105 0.3669 0.3669 0.1070 0.2993 0.2993 0.3002 0.2851 0.1546 0.1546
0.1632 0.1661 0.2141 0.2141 0.1868 0.2002 0.2625 0.2331 0.2348 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.76276186
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402724.18979347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71610888
PAW double counting = 61763.23055597 -60142.06647656
entropy T*S EENTRO = 0.00004998
eigenvalues EBANDS = -2480.85781220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87372617 eV
energy without entropy = -416.87377615 energy(sigma->0) = -416.87374283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12573
total energy-change (2. order) :-0.2641246E-01 (-0.6095826E-03)
number of electron 674.0000010 magnetization 0.1271761
augmentation part 200.2099895 magnetization 0.2031083
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.286175 electrons x Angstroem
Tr[quadrupol] -14400.110941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002396 eV
added-field ion interaction -12.645188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40375E-01 rms(broyden)= 0.40373E-01
rms(prec ) = 0.50148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3585
23.5185 5.4183 2.7583 2.1507 2.1507 2.0035 2.0035 1.6751 1.1913 1.1913
0.7541 0.7541 0.7673 0.7673 0.5839 0.5839 0.5430 0.5430 0.5644 0.4950
0.4950 0.1060 0.3790 0.3790 0.3259 0.1512 0.1563 0.1632 0.1661 0.2136
0.2136 0.1867 0.2002 0.2989 0.2989 0.2871 0.2871 0.2611 0.2444 0.2330
0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.00468679
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402743.94832354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78318989
PAW double counting = 61753.11765958 -60131.87092906
entropy T*S EENTRO = 0.00061914
eigenvalues EBANDS = -2465.51792081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90013863 eV
energy without entropy = -416.90075777 energy(sigma->0) = -416.90034501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11341
total energy-change (2. order) :-0.3859382E-01 (-0.2164699E-03)
number of electron 674.0000010 magnetization 0.2821741
augmentation part 200.2024195 magnetization 0.3126705
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.288014 electrons x Angstroem
Tr[quadrupol] -14400.078996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002427 eV
added-field ion interaction -9.289168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27211E-01 rms(broyden)= 0.27210E-01
rms(prec ) = 0.33407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
23.2834 6.3716 2.8430 2.1484 2.1484 2.0287 2.0287 1.7332 1.2348 1.2348
0.7614 0.7614 0.8157 0.8157 0.5888 0.5888 0.6586 0.5431 0.5431 0.4976
0.4976 0.4214 0.1086 0.3860 0.3648 0.3121 0.2988 0.2988 0.1540 0.1556
0.1632 0.1661 0.2152 0.2152 0.1865 0.2001 0.2850 0.2331 0.2352 0.2433
0.2638 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.36067586
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402741.78296981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74279853
PAW double counting = 61754.80829631 -60133.52406290
entropy T*S EENTRO = 0.00057822
eigenvalues EBANDS = -2471.07492803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93873245 eV
energy without entropy = -416.93931067 energy(sigma->0) = -416.93892519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11804
total energy-change (2. order) :-0.3444124E-01 (-0.2421913E-03)
number of electron 674.0000010 magnetization 0.2902222
augmentation part 200.1937388 magnetization 0.2728918
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.297035 electrons x Angstroem
Tr[quadrupol] -14399.950840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002581 eV
added-field ion interaction -7.807652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20260E-01 rms(broyden)= 0.20258E-01
rms(prec ) = 0.22998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
23.2528 7.5850 2.8311 2.1512 2.1512 2.0850 2.0850 1.8006 1.3666 1.3666
0.8682 0.8682 0.7109 0.7109 0.5906 0.5906 0.6571 0.6571 0.5387 0.5387
0.4960 0.4960 0.1103 0.3977 0.3608 0.3608 0.1527 0.1559 0.1632 0.1661
0.3019 0.2934 0.2934 0.2162 0.2162 0.1864 0.2824 0.2000 0.2637 0.2466
0.2448 0.2331 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.84203742
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402740.36222141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70447573
PAW double counting = 61757.60105352 -60136.29524012
entropy T*S EENTRO = 0.00032822
eigenvalues EBANDS = -2473.99448641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97317369 eV
energy without entropy = -416.97350191 energy(sigma->0) = -416.97328310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11363
total energy-change (2. order) :-0.3177403E-01 (-0.1354458E-03)
number of electron 674.0000010 magnetization 0.2126442
augmentation part 200.1892034 magnetization 0.1812202
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.309655 electrons x Angstroem
Tr[quadrupol] -14399.165183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002805 eV
added-field ion interaction -21.073805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23332E-01 rms(broyden)= 0.23332E-01
rms(prec ) = 0.29699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
23.3291 8.5241 2.8274 2.1665 2.1665 2.1206 2.1206 1.9247 1.4298 1.4298
0.9157 0.9157 0.7034 0.7034 0.6781 0.6781 0.5947 0.5947 0.5498 0.5498
0.4944 0.4944 0.4541 0.1103 0.3701 0.3701 0.1527 0.1559 0.1632 0.1662
0.3236 0.2160 0.2160 0.3090 0.2905 0.2905 0.2832 0.1864 0.1999 0.2610
0.2463 0.2328 0.2355 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.57566054
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402740.02920380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67478385
PAW double counting = 61760.35679825 -60139.06472987
entropy T*S EENTRO = 0.00022762
eigenvalues EBANDS = -2461.04936368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00494772 eV
energy without entropy = -417.00517534 energy(sigma->0) = -417.00502359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) :-0.3862489E-01 (-0.7785589E-04)
number of electron 674.0000010 magnetization 0.0430893
augmentation part 200.1875118 magnetization 0.0185886
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.322403 electrons x Angstroem
Tr[quadrupol] -14398.826501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003041 eV
added-field ion interaction -27.712940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19918E-01 rms(broyden)= 0.19918E-01
rms(prec ) = 0.25966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
19.9094 7.7945 2.3578 2.3578 1.6916 1.6916 1.9607 1.4156 1.4156 1.0492
1.0492 0.6834 0.6834 0.7219 0.7219 0.5423 0.5423 0.5743 0.5743 0.5040
0.4326 0.1015 0.3920 0.3552 0.1509 0.3154 0.2982 0.2982 0.1622 0.1636
0.2853 0.2118 0.2118 0.1937 0.1980 0.2149 0.2649 0.2321 0.2384 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.93629040
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402740.56227990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64134498
PAW double counting = 61761.69885888 -60140.42802143
entropy T*S EENTRO = 0.00018685
eigenvalues EBANDS = -2453.86083175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04357261 eV
energy without entropy = -417.04375945 energy(sigma->0) = -417.04363489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11529
total energy-change (2. order) :-0.4543451E-01 (-0.7884343E-04)
number of electron 674.0000010 magnetization 0.0377047
augmentation part 200.1878399 magnetization 0.0423433
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.339963 electrons x Angstroem
Tr[quadrupol] -14398.767984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003381 eV
added-field ion interaction -32.265327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17924E-01 rms(broyden)= 0.17924E-01
rms(prec ) = 0.19743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
20.1822 8.6389 2.3927 2.3927 1.7152 1.7152 2.1336 1.4497 1.4497 1.0516
1.0516 0.6911 0.6911 0.7311 0.7311 0.5824 0.5824 0.5390 0.5390 0.4975
0.4975 0.1036 0.4030 0.3581 0.3581 0.1508 0.1622 0.1636 0.2097 0.2097
0.1926 0.2004 0.2050 0.3113 0.3015 0.2908 0.2797 0.2649 0.2466 0.2321
0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.38356285
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402743.72400490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61132875
PAW double counting = 61760.22541240 -60138.97391863
entropy T*S EENTRO = 0.00035084
eigenvalues EBANDS = -2446.14261779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08900712 eV
energy without entropy = -417.08935796 energy(sigma->0) = -417.08912407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.2859822E-01 (-0.2886405E-04)
number of electron 674.0000010 magnetization -0.0226683
augmentation part 200.1871162 magnetization -0.0209248
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.346576 electrons x Angstroem
Tr[quadrupol] -14398.753410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003514 eV
added-field ion interaction -32.892911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13741E-01 rms(broyden)= 0.13740E-01
rms(prec ) = 0.15511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
20.3142 9.1260 2.4049 2.4049 1.7127 1.7127 1.9696 1.7462 1.7462 1.0519
1.0519 0.8213 0.8213 0.6882 0.6882 0.6128 0.6128 0.5365 0.5365 0.5613
0.5076 0.4447 0.1033 0.3878 0.3574 0.3131 0.3027 0.3027 0.1527 0.2865
0.1622 0.1637 0.2141 0.2141 0.1919 0.1989 0.2096 0.2653 0.2305 0.2370
0.2497 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.75584559
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402744.31952504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57887893
PAW double counting = 61759.40704301 -60138.14898973
entropy T*S EENTRO = 0.00031811
eigenvalues EBANDS = -2444.92205558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11760534 eV
energy without entropy = -417.11792345 energy(sigma->0) = -417.11771138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10283
total energy-change (2. order) :-0.1778717E-01 (-0.1907473E-04)
number of electron 674.0000010 magnetization -0.0293875
augmentation part 200.1876283 magnetization -0.0166283
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.357394 electrons x Angstroem
Tr[quadrupol] -14398.799436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003737 eV
added-field ion interaction -33.919714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12864E-01 rms(broyden)= 0.12864E-01
rms(prec ) = 0.14614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
21.1004 9.4175 2.4066 2.4066 2.4082 1.7577 1.7577 1.6236 1.6236 1.0885
1.0885 0.9067 0.9067 0.6790 0.6790 0.6466 0.6466 0.5345 0.5345 0.5619
0.4994 0.4994 0.4491 0.1076 0.3881 0.1351 0.3557 0.1624 0.1631 0.1763
0.2096 0.2096 0.2019 0.2019 0.3164 0.3026 0.3026 0.2839 0.2653 0.2322
0.2372 0.2518 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.72882047
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402746.21223051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55853069
PAW double counting = 61757.39788496 -60136.13940398
entropy T*S EENTRO = 0.00035006
eigenvalues EBANDS = -2442.00022356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13539251 eV
energy without entropy = -417.13574257 energy(sigma->0) = -417.13550920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9334
total energy-change (2. order) :-0.4646570E-02 (-0.8934020E-05)
number of electron 674.0000010 magnetization -0.0180948
augmentation part 200.1874542 magnetization -0.0047264
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.362896 electrons x Angstroem
Tr[quadrupol] -14398.905143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003853 eV
added-field ion interaction -33.359131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98967E-02 rms(broyden)= 0.98966E-02
rms(prec ) = 0.10742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
21.1036 10.0866 2.4465 2.4465 2.3860 1.7963 1.7963 1.8635 1.3747 1.1380
1.1380 1.0391 1.0391 0.6803 0.6803 0.6779 0.6779 0.6163 0.6025 0.5398
0.5398 0.4748 0.4748 0.1026 0.1202 0.3888 0.3740 0.3555 0.1625 0.1625
0.1691 0.2100 0.2100 0.2020 0.2020 0.3107 0.2963 0.2963 0.2838 0.2646
0.2537 0.2444 0.2336 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.28928742
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402747.79650627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55218659
PAW double counting = 61756.35335811 -60135.08783538
entropy T*S EENTRO = 0.00036860
eigenvalues EBANDS = -2440.98177752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14003908 eV
energy without entropy = -417.14040768 energy(sigma->0) = -417.14016195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9392
total energy-change (2. order) :-0.2584145E-02 (-0.9108644E-05)
number of electron 674.0000010 magnetization -0.0327818
augmentation part 200.1863819 magnetization -0.0231118
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.370982 electrons x Angstroem
Tr[quadrupol] -14399.031768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004026 eV
added-field ion interaction -32.995552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76137E-02 rms(broyden)= 0.76136E-02
rms(prec ) = 0.83635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
15.2479 9.7113 2.5937 2.2914 2.0904 1.6516 1.6516 1.1106 1.1106 1.0846
1.0846 0.9069 0.8301 0.8301 0.6067 0.6067 0.6416 0.6416 0.5072 0.0886
0.4026 0.4026 0.1108 0.3896 0.3611 0.1620 0.1631 0.1692 0.3131 0.2085
0.2085 0.2985 0.2886 0.2836 0.2160 0.2642 0.2448 0.2448 0.2345 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.65269247
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402750.07337843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54910189
PAW double counting = 61755.75530930 -60134.48295334
entropy T*S EENTRO = 0.00037024
eigenvalues EBANDS = -2439.07464472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14262322 eV
energy without entropy = -417.14299346 energy(sigma->0) = -417.14274664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8233
total energy-change (2. order) :-0.1117274E-02 (-0.3979539E-05)
number of electron 674.0000010 magnetization -0.0228443
augmentation part 200.1860528 magnetization -0.0115095
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.376046 electrons x Angstroem
Tr[quadrupol] -14399.128982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004137 eV
added-field ion interaction -32.323975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67701E-02 rms(broyden)= 0.67699E-02
rms(prec ) = 0.74223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
15.2641 10.2347 2.5920 2.4260 2.1417 1.6587 1.6587 1.4764 1.1448 1.1448
0.9572 0.9572 0.8993 0.8993 0.6656 0.6656 0.5732 0.5732 0.5839 0.4518
0.3889 0.3889 0.1034 0.1099 0.3907 0.3611 0.1698 0.1621 0.1632 0.2074
0.2074 0.3080 0.2970 0.2858 0.2147 0.2642 0.2506 0.2448 0.2448 0.2372
0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.32415922
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402751.44130425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54828143
PAW double counting = 61755.43233943 -60134.15936178
entropy T*S EENTRO = 0.00037450
eigenvalues EBANDS = -2438.37910842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14374050 eV
energy without entropy = -417.14411499 energy(sigma->0) = -417.14386533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8061
total energy-change (2. order) :-0.1158971E-02 (-0.4308387E-05)
number of electron 674.0000010 magnetization -0.0215376
augmentation part 200.1851323 magnetization -0.0133708
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.383792 electrons x Angstroem
Tr[quadrupol] -14399.251872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004309 eV
added-field ion interaction -31.844734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59065E-02 rms(broyden)= 0.59063E-02
rms(prec ) = 0.64439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
15.6839 10.1925 2.9573 2.4894 2.2068 1.6636 1.6636 1.7929 1.1708 1.1708
1.0287 1.0287 0.8801 0.8801 0.7199 0.6454 0.6454 0.5735 0.5735 0.4447
0.4008 0.4008 0.1127 0.1127 0.3909 0.3597 0.1628 0.1628 0.1703 0.1974
0.2146 0.2146 0.3193 0.2956 0.2956 0.2193 0.2793 0.2647 0.2358 0.2478
0.2449 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.80322794
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402753.62364747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54951623
PAW double counting = 61755.28654661 -60134.01410224
entropy T*S EENTRO = 0.00037972
eigenvalues EBANDS = -2436.67769963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14489947 eV
energy without entropy = -417.14527919 energy(sigma->0) = -417.14502604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7918
total energy-change (2. order) :-0.4863661E-03 (-0.4188173E-05)
number of electron 674.0000010 magnetization -0.0098116
augmentation part 200.1851191 magnetization -0.0025963
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.390576 electrons x Angstroem
Tr[quadrupol] -14399.443467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004463 eV
added-field ion interaction -30.076991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43549E-02 rms(broyden)= 0.43547E-02
rms(prec ) = 0.48475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
15.6597 10.6257 3.3414 2.5201 1.7103 1.7103 2.1950 1.9910 1.1227 1.1227
1.0853 1.0853 0.8715 0.8715 0.8427 0.5788 0.5788 0.6475 0.5891 0.5891
0.4620 0.3987 0.3987 0.1102 0.1102 0.3909 0.3606 0.1623 0.1630 0.1698
0.1756 0.3115 0.2117 0.2117 0.2916 0.2916 0.2133 0.2687 0.2620 0.2350
0.2473 0.2450 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.57081659
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402755.72634423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54910042
PAW double counting = 61754.52830855 -60133.25273614
entropy T*S EENTRO = 0.00038563
eigenvalues EBANDS = -2436.34579603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14538584 eV
energy without entropy = -417.14577147 energy(sigma->0) = -417.14551438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7029
total energy-change (2. order) :-0.1767445E-03 (-0.1784841E-05)
number of electron 674.0000010 magnetization -0.0084502
augmentation part 200.1850772 magnetization -0.0041341
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.394116 electrons x Angstroem
Tr[quadrupol] -14399.539145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004544 eV
added-field ion interaction -29.173710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33525E-02 rms(broyden)= 0.33523E-02
rms(prec ) = 0.38467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
15.8428 10.9254 3.7700 2.5583 2.2977 1.7295 1.7295 1.9299 1.1995 1.1995
1.0117 1.0117 0.8904 0.8904 0.9009 0.6458 0.6458 0.7097 0.6035 0.6035
0.5153 0.0913 0.4014 0.4014 0.1177 0.3909 0.3635 0.3635 0.1621 0.1631
0.1694 0.1743 0.2110 0.2110 0.3110 0.2121 0.2913 0.2913 0.2647 0.2612
0.2352 0.2403 0.2480 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.47401652
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402756.78397418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54807277
PAW double counting = 61754.23857132 -60132.96091814
entropy T*S EENTRO = 0.00038300
eigenvalues EBANDS = -2436.19259325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14556258 eV
energy without entropy = -417.14594558 energy(sigma->0) = -417.14569025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6609
total energy-change (2. order) :-0.6377148E-04 (-0.1041440E-05)
number of electron 674.0000010 magnetization -0.0042379
augmentation part 200.1848576 magnetization -0.0006246
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.397178 electrons x Angstroem
Tr[quadrupol] -14399.626999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004615 eV
added-field ion interaction -28.215302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27877E-02 rms(broyden)= 0.27875E-02
rms(prec ) = 0.30956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
11.8395 5.3519 3.5492 2.1327 2.1327 1.5718 1.5718 1.5085 1.0742 1.0742
1.0167 1.0167 0.6916 0.6916 0.7810 0.6542 0.6188 0.6188 0.5234 0.3910
0.3910 0.4124 0.1115 0.1115 0.3740 0.1628 0.1628 0.1713 0.1713 0.3247
0.3247 0.3149 0.2956 0.2711 0.2327 0.2327 0.2367 0.2524 0.2444 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.43235408
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402757.65058684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54762937
PAW double counting = 61754.12782263 -60132.85002767
entropy T*S EENTRO = 0.00038045
eigenvalues EBANDS = -2436.28407774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14562635 eV
energy without entropy = -417.14600680 energy(sigma->0) = -417.14575317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6293
total energy-change (2. order) :-0.3552187E-04 (-0.6954273E-06)
number of electron 674.0000010 magnetization -0.0057414
augmentation part 200.1843746 magnetization -0.0033539
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.399620 electrons x Angstroem
Tr[quadrupol] -14399.711514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004672 eV
added-field ion interaction -27.196495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23584E-02 rms(broyden)= 0.23582E-02
rms(prec ) = 0.26281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
11.9879 5.3800 3.7121 2.1318 2.1318 1.5127 1.5127 1.4294 1.4294 1.0919
1.0919 1.0675 0.6848 0.6848 0.8023 0.6528 0.6528 0.6528 0.5180 0.3959
0.3959 0.1098 0.1098 0.4096 0.3721 0.1624 0.1629 0.1750 0.1698 0.3359
0.3359 0.3161 0.3053 0.2860 0.2333 0.2333 0.2375 0.2441 0.2523 0.2685
0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.45110367
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402758.42453615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54789531
PAW double counting = 61754.18975712 -60132.91107598
entropy T*S EENTRO = 0.00038257
eigenvalues EBANDS = -2436.53006780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14566187 eV
energy without entropy = -417.14604445 energy(sigma->0) = -417.14578940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5966
total energy-change (2. order) : 0.1861504E-04 (-0.6958407E-06)
number of electron 674.0000010 magnetization -0.0061001
augmentation part 200.1840972 magnetization -0.0037032
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.402224 electrons x Angstroem
Tr[quadrupol] -14399.739556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004733 eV
added-field ion interaction -27.373719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19738E-02 rms(broyden)= 0.19735E-02
rms(prec ) = 0.21775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1043
12.0059 5.3294 4.1015 1.6534 1.6534 2.2427 1.9233 1.9233 1.4440 0.9856
0.9856 0.9502 0.9502 0.7077 0.7077 0.7344 0.7344 0.6518 0.5378 0.4492
0.4492 0.4035 0.4035 0.1076 0.1076 0.3742 0.3331 0.1622 0.1629 0.1708
0.1695 0.1899 0.3162 0.3162 0.2958 0.2715 0.2673 0.2352 0.2352 0.2526
0.2396 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.27381924
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402759.20841029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54800501
PAW double counting = 61754.06704352 -60132.78787581
entropy T*S EENTRO = 0.00037869
eigenvalues EBANDS = -2435.56948298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14564326 eV
energy without entropy = -417.14602195 energy(sigma->0) = -417.14576949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6105
total energy-change (2. order) :-0.7841451E-04 (-0.6350973E-06)
number of electron 674.0000010 magnetization -0.0047483
augmentation part 200.1836815 magnetization -0.0026372
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.404669 electrons x Angstroem
Tr[quadrupol] -14399.766699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004791 eV
added-field ion interaction -27.540086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16023E-02 rms(broyden)= 0.16020E-02
rms(prec ) = 0.17451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1139
12.2423 5.2635 4.6405 2.4240 2.0139 2.0139 1.5625 1.5625 1.4064 1.1233
0.8007 0.8007 0.9083 0.9083 0.8789 0.8789 0.6889 0.6365 0.6365 0.4894
0.4031 0.4031 0.4444 0.1028 0.1028 0.3748 0.3618 0.1627 0.1627 0.1700
0.1721 0.1811 0.3168 0.3168 0.2974 0.2974 0.2722 0.2669 0.2370 0.2370
0.2523 0.2397 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.10739394
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402759.96800784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54797841
PAW double counting = 61754.05823976 -60132.77868229
entropy T*S EENTRO = 0.00038171
eigenvalues EBANDS = -2434.64390473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14572167 eV
energy without entropy = -417.14610338 energy(sigma->0) = -417.14584891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5420
total energy-change (2. order) :-0.3445292E-04 (-0.4757247E-06)
number of electron 674.0000010 magnetization -0.0054985
augmentation part 200.1834720 magnetization -0.0038251
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.406577 electrons x Angstroem
Tr[quadrupol] -14399.788522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004836 eV
added-field ion interaction -27.669972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11506E-02 rms(broyden)= 0.11502E-02
rms(prec ) = 0.12612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
12.2689 5.1484 5.1484 2.4623 2.0412 2.0412 1.5811 1.5811 1.3532 1.3532
0.9674 0.9674 0.9979 0.9979 0.7371 0.7371 0.7160 0.6608 0.6608 0.5560
0.5560 0.4109 0.4109 0.1094 0.1094 0.3958 0.3746 0.1627 0.1627 0.1695
0.1728 0.1825 0.3208 0.3208 0.3195 0.3098 0.2951 0.2705 0.2672 0.2277
0.2521 0.2448 0.2397 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.97746296
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402760.56669641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54756144
PAW double counting = 61753.92563142 -60132.64508891
entropy T*S EENTRO = 0.00038223
eigenvalues EBANDS = -2433.91588822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14575613 eV
energy without entropy = -417.14613835 energy(sigma->0) = -417.14588353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4900
total energy-change (2. order) :-0.7428337E-04 (-0.2281248E-06)
number of electron 674.0000010 magnetization -0.0042335
augmentation part 200.1833045 magnetization -0.0024469
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.407689 electrons x Angstroem
Tr[quadrupol] -14399.802678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004862 eV
added-field ion interaction -27.745647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91770E-03 rms(broyden)= 0.91720E-03
rms(prec ) = 0.10017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9963
8.9541 5.0897 2.3941 2.3941 2.1346 2.1346 1.4898 1.4898 1.2619 0.9418
0.9418 0.8015 0.8015 0.7293 0.6934 0.5858 0.5858 0.4875 0.4875 0.4473
0.1106 0.4105 0.3783 0.1573 0.1631 0.1697 0.1729 0.1778 0.1970 0.3356
0.3176 0.3114 0.3114 0.2323 0.2436 0.2517 0.2578 0.2642 0.2720 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.90176113
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402760.94993098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54730299
PAW double counting = 61753.86160265 -60132.58093781
entropy T*S EENTRO = 0.00038308
eigenvalues EBANDS = -2433.45689084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14583041 eV
energy without entropy = -417.14621349 energy(sigma->0) = -417.14595810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6395
total energy-change (2. order) :-0.4961167E-04 (-0.8247001E-06)
number of electron 674.0000010 magnetization -0.0022036
augmentation part 200.1829461 magnetization -0.0010268
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.410499 electrons x Angstroem
Tr[quadrupol] -14399.896512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004930 eV
added-field ion interaction -26.712060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41012E-03 rms(broyden)= 0.40879E-03
rms(prec ) = 0.45654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
9.7937 5.1757 2.5255 2.5255 2.0513 2.0513 1.5027 1.5027 1.2585 1.0544
0.8729 0.8729 0.8065 0.7634 0.6601 0.6052 0.6052 0.5474 0.4786 0.4786
0.1021 0.4236 0.3788 0.1591 0.1624 0.1687 0.1759 0.1726 0.1974 0.3415
0.3292 0.3193 0.3158 0.2294 0.2967 0.2430 0.2504 0.2598 0.2598 0.2721
0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.93528123
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402761.83841547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54672901
PAW double counting = 61753.71338707 -60132.43192292
entropy T*S EENTRO = 0.00037917
eigenvalues EBANDS = -2433.60219748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14588002 eV
energy without entropy = -417.14625919 energy(sigma->0) = -417.14600641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4278
total energy-change (2. order) :-0.6318662E-04 (-0.1072100E-06)
number of electron 674.0000010 magnetization -0.0009079
augmentation part 200.1829901 magnetization -0.0000332
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.409785 electrons x Angstroem
Tr[quadrupol] -14399.889858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004913 eV
added-field ion interaction -26.665609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34981E-03 rms(broyden)= 0.34858E-03
rms(prec ) = 0.38134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
10.2104 5.2531 2.5961 2.5961 2.0894 2.0894 1.6751 1.3894 1.3894 1.1328
0.9937 0.9221 0.8099 0.7632 0.6518 0.6518 0.6529 0.4774 0.4774 0.5209
0.5209 0.1194 0.3896 0.3699 0.1606 0.1617 0.1715 0.1715 0.1777 0.2043
0.2091 0.3382 0.3137 0.3137 0.3165 0.2951 0.2754 0.2428 0.2652 0.2601
0.2523 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.98174979
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402761.64666378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54656700
PAW double counting = 61753.74917550 -60132.46757624
entropy T*S EENTRO = 0.00037923
eigenvalues EBANDS = -2433.84045409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14594321 eV
energy without entropy = -417.14632244 energy(sigma->0) = -417.14606962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4162
total energy-change (2. order) :-0.4384625E-04 (-0.1063911E-06)
number of electron 674.0000010 magnetization -0.0000403
augmentation part 200.1829067 magnetization 0.0004703
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.409920 electrons x Angstroem
Tr[quadrupol] -14400.517059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004916 eV
added-field ion interaction -14.443975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38474E-03 rms(broyden)= 0.38362E-03
rms(prec ) = 0.54268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0500
10.1398 6.2109 2.7418 2.7418 2.0600 2.0600 1.7642 1.5925 1.2619 1.2619
0.9956 0.9325 0.8051 0.7747 0.7340 0.7340 0.6037 0.6037 0.5248 0.4619
0.4619 0.4551 0.1035 0.3890 0.3685 0.1607 0.1626 0.1679 0.1717 0.1801
0.1943 0.2134 0.3382 0.3143 0.3143 0.3135 0.2882 0.2761 0.2429 0.2670
0.2573 0.2521 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.20337996
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402761.81782401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54643267
PAW double counting = 61753.71027324 -60132.42838623
entropy T*S EENTRO = 0.00038074
eigenvalues EBANDS = -2445.89112279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14598705 eV
energy without entropy = -417.14636779 energy(sigma->0) = -417.14611397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3122
total energy-change (2. order) :-0.1570248E-04 (-0.2968774E-07)
number of electron 674.0000010 magnetization 0.0004897
augmentation part 200.1828886 magnetization 0.0007723
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.410159 electrons x Angstroem
Tr[quadrupol] -14400.766341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004922 eV
added-field ion interaction -9.557397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17169E-03 rms(broyden)= 0.16916E-03
rms(prec ) = 0.19016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
10.4055 6.4107 2.7788 2.7788 2.0360 2.0360 1.8162 1.5218 1.3394 1.3394
1.0834 0.8525 0.8525 0.8027 0.7190 0.7062 0.5912 0.5912 0.6135 0.6135
0.0499 0.5048 0.5048 0.4175 0.3799 0.3679 0.1607 0.1611 0.1653 0.1726
0.1746 0.1935 0.2117 0.3327 0.3250 0.3088 0.3088 0.2866 0.2429 0.2674
0.2674 0.2578 0.2504 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.08995199
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402761.83407822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54630050
PAW double counting = 61753.70318100 -60132.42124607
entropy T*S EENTRO = 0.00037950
eigenvalues EBANDS = -2450.76137083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14600276 eV
energy without entropy = -417.14638226 energy(sigma->0) = -417.14612926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3437
total energy-change (2. order) :-0.1459297E-04 (-0.4254209E-07)
number of electron 674.0000010 magnetization 0.0003191
augmentation part 200.1828656 magnetization 0.0004367
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.410615 electrons x Angstroem
Tr[quadrupol] -14400.830546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004932 eV
added-field ion interaction -8.342892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29112E-03 rms(broyden)= 0.28964E-03
rms(prec ) = 0.40380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
10.2817 2.9534 2.9534 2.2538 1.9438 1.9438 1.6031 1.3784 1.3784 1.0503
0.9075 0.8520 0.7602 0.7308 0.6768 0.6237 0.6237 0.0281 0.5198 0.4992
0.4152 0.4152 0.1601 0.1645 0.1775 0.1775 0.1952 0.3939 0.3761 0.3472
0.3472 0.2327 0.3163 0.3062 0.2914 0.2811 0.2469 0.2514 0.2556 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.30444660
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402761.86420205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54614634
PAW double counting = 61753.68204602 -60132.40002686
entropy T*S EENTRO = 0.00037816
eigenvalues EBANDS = -2451.94568493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14601735 eV
energy without entropy = -417.14639551 energy(sigma->0) = -417.14614340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3065
total energy-change (2. order) :-0.1678170E-04 (-0.3170208E-07)
number of electron 674.0000010 magnetization 0.0002825
augmentation part 200.1828275 magnetization 0.0003952
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.411133 electrons x Angstroem
Tr[quadrupol] -14400.772757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004945 eV
added-field ion interaction -9.580080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27232E-03 rms(broyden)= 0.27075E-03
rms(prec ) = 0.39487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9874
10.2880 2.9858 2.9858 2.2694 1.9733 1.9733 1.6710 1.4262 1.4262 1.0628
0.9164 0.7722 0.7722 0.7489 0.6897 0.6897 0.6377 0.6377 0.0319 0.5160
0.4261 0.4261 0.4165 0.1602 0.1645 0.1767 0.1767 0.1953 0.3757 0.3640
0.3389 0.3389 0.2329 0.3164 0.3069 0.2909 0.2827 0.2469 0.2514 0.2552
0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.06724609
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402761.94869068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54604630
PAW double counting = 61753.65185082 -60132.36971556
entropy T*S EENTRO = 0.00037814
eigenvalues EBANDS = -2450.62402862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14603413 eV
energy without entropy = -417.14641227 energy(sigma->0) = -417.14616018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2617
total energy-change (2. order) :-0.6265705E-05 (-0.1120008E-07)
number of electron 674.0000010 magnetization 0.0002825
augmentation part 200.1828275 magnetization 0.0003952
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.411076 electrons x Angstroem
Tr[quadrupol] -14400.709745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004944 eV
added-field ion interaction -10.805244 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.84208325
Ewald energy TEWEN = 352773.58024606
-Hartree energ DENC = -402761.92132730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54597839
PAW double counting = 61753.65071494 -60132.36855203
entropy T*S EENTRO = 0.00037921
eigenvalues EBANDS = -2449.42619622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14604040 eV
energy without entropy = -417.14641960 energy(sigma->0) = -417.14616680
--------------------------------------------------------------------------------------------------------
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 -73.7014 2 -73.6874 3 -73.7000 4 -73.6934 5 -73.7050
6 -73.7007 7 -73.7028 8 -73.7008 9 -73.6969 10 -73.6916
11 -73.6962 12 -73.6858 13 -73.6941 14 -73.6775 15 -73.7034
16 -73.6994 17 -74.2097 18 -74.2261 19 -74.2163 20 -74.2107
21 -74.2009 22 -74.2168 23 -74.2171 24 -74.2322 25 -74.2202
26 -74.2130 27 -74.2077 28 -74.2084 29 -74.2171 30 -74.2140
31 -74.2068 32 -74.2317 33 -74.2713 34 -74.2041 35 -74.2406
36 -74.2170 37 -74.1928 38 -74.1990 39 -74.2078 40 -74.1987
41 -74.2242 42 -74.2123 43 -74.2206 44 -74.2183 45 -74.2056
46 -74.2150 47 -74.2262 48 -74.2014 49 -73.8992 50 -73.6504
51 -73.7217 52 -73.6713 53 -73.7277 54 -73.6934 55 -73.7192
56 -73.7097 57 -73.6862 58 -73.7057 59 -73.6988 60 -73.7013
61 -73.7291 62 -73.7181 63 -73.7026 64 -73.7023 65 -40.7306
66 -40.6224 67 -39.7012 68 -39.8386 69 -77.3895 70 -76.1000
71 -77.3618 72 -77.2373 73 -95.3974
E-fermi : -0.0456 XC(G=0): -5.1388 alpha+bet : -5.3998
Fermi energy: -0.0456149330
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9703 1.00000
2 -21.9173 1.00000
3 -21.6377 1.00000
4 -20.6534 1.00000
5 -11.1052 1.00000
6 -9.6889 1.00000
7 -9.6386 1.00000
8 -8.5238 1.00000
9 -8.2892 1.00000
10 -7.8249 1.00000
11 -7.8195 1.00000
12 -7.8141 1.00000
13 -7.8085 1.00000
14 -7.8057 1.00000
15 -7.8014 1.00000
16 -7.5318 1.00000
17 -7.3329 1.00000
18 -7.2152 1.00000
19 -7.1740 1.00000
20 -7.1256 1.00000
21 -6.8954 1.00000
22 -6.8839 1.00000
23 -6.8799 1.00000
24 -6.7829 1.00000
25 -6.7405 1.00000
26 -6.7395 1.00000
27 -6.7360 1.00000
28 -6.7297 1.00000
29 -6.7199 1.00000
30 -6.7177 1.00000
31 -6.7140 1.00000
32 -6.7086 1.00000
33 -6.5412 1.00000
34 -6.2776 1.00000
35 -6.2752 1.00000
36 -6.2676 1.00000
37 -5.9976 1.00000
38 -5.9833 1.00000
39 -5.9819 1.00000
40 -5.9771 1.00000
41 -5.9717 1.00000
42 -5.9702 1.00000
43 -5.9694 1.00000
44 -5.9643 1.00000
45 -5.9608 1.00000
46 -5.9597 1.00000
47 -5.9587 1.00000
48 -5.9568 1.00000
49 -5.9554 1.00000
50 -5.9534 1.00000
51 -5.9481 1.00000
52 -5.8794 1.00000
53 -5.8667 1.00000
54 -5.8637 1.00000
55 -5.8124 1.00000
56 -5.8086 1.00000
57 -5.8064 1.00000
58 -5.8042 1.00000
59 -5.8011 1.00000
60 -5.7988 1.00000
61 -5.6387 1.00000
62 -5.6159 1.00000
63 -5.6150 1.00000
64 -5.6108 1.00000
65 -5.6058 1.00000
66 -5.6021 1.00000
67 -5.4955 1.00000
68 -5.4893 1.00000
69 -5.4860 1.00000
70 -5.4821 1.00000
71 -5.4804 1.00000
72 -5.4762 1.00000
73 -5.1790 1.00000
74 -5.1438 1.00000
75 -5.1378 1.00000
76 -5.1365 1.00000
77 -5.1354 1.00000
78 -5.1326 1.00000
79 -5.0906 1.00000
80 -5.0427 1.00000
81 -5.0420 1.00000
82 -5.0312 1.00000
83 -4.9893 1.00000
84 -4.9760 1.00000
85 -4.9731 1.00000
86 -4.9686 1.00000
87 -4.9630 1.00000
88 -4.9412 1.00000
89 -4.9359 1.00000
90 -4.9323 1.00000
91 -4.9309 1.00000
92 -4.9268 1.00000
93 -4.9228 1.00000
94 -4.8420 1.00000
95 -4.7407 1.00000
96 -4.6147 1.00000
97 -4.5371 1.00000
98 -4.5315 1.00000
99 -4.5199 1.00000
100 -4.5174 1.00000
101 -4.5090 1.00000
102 -4.4935 1.00000
103 -4.4796 1.00000
104 -4.4744 1.00000
105 -4.4719 1.00000
106 -4.4668 1.00000
107 -4.4650 1.00000
108 -4.4609 1.00000
109 -4.4577 1.00000
110 -4.4569 1.00000
111 -4.4531 1.00000
112 -4.4527 1.00000
113 -4.4422 1.00000
114 -4.3904 1.00000
115 -4.3342 1.00000
116 -4.3306 1.00000
117 -4.3274 1.00000
118 -4.3226 1.00000
119 -4.3170 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71487
E6 (eV) : -19.9406
E8 (eV) : -17.7742
% 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 388466.71982387716.67530************ -409.51768 -57.92462 53.77278
Hartree398741.51106398133.86789************ -253.58136 -35.56077 88.85369
E(xc) -2990.63540 -2991.07632 -3010.42509 -0.57574 -0.07349 -0.15052
Local ************************805326.77058 641.11362 95.79191 -139.78894
n-local 307.08866 307.61994 244.69832 -0.79970 -0.66229 -1.02897
augment 3336.02863 3335.86522 3451.58083 0.89391 -0.29181 -0.57687
Kinetic 9846.78853 9851.74318 10186.80020 22.93452 -3.19503 -2.29280
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68859 -39.63136 -26.67259 0.02360 0.01335 -0.02303
-------------------------------------------------------------------------------------
Total -66.07578 -65.83972 2.94186 0.49115 -1.90274 -1.23466
in kB -34.23102 -34.10873 1.52405 0.25444 -0.98573 -0.63963
external pressure = -22.27 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)
-----------------------------------------------------------------------------------
11.00706 6.36858 0.01998 0.006490 0.002417 -0.015640
9.62269 8.76867 0.01215 0.005334 -0.005481 -0.001198
8.23895 6.36960 0.02046 -0.004509 -0.006272 -0.037928
6.85021 8.76967 0.01901 -0.001923 0.001551 -0.023526
12.39410 3.96663 0.02258 0.001645 -0.002342 -0.014454
11.01083 1.56533 0.02904 -0.002160 -0.002720 -0.023220
9.62412 3.96716 0.02166 -0.000075 -0.007748 -0.027730
2.69682 1.56893 0.02472 -0.003074 -0.002289 0.000881
15.16467 8.76867 0.02193 -0.003122 -0.002867 -0.021771
13.77647 6.36827 0.01658 0.002928 0.000356 -0.016771
12.39312 8.76699 0.01859 0.000852 -0.003257 -0.007213
5.46405 6.36938 0.01519 -0.007888 -0.006143 -0.037484
8.23673 1.56341 0.02488 -0.003812 -0.006908 -0.018424
6.85202 3.96515 0.01682 -0.003525 -0.003407 -0.017397
5.46333 1.56550 0.02763 0.011514 0.001175 0.004462
4.07808 3.96472 0.02406 0.003181 0.000897 -0.012337
12.39332 7.16430 2.31549 0.010294 0.001782 0.001465
11.01028 4.76371 2.31567 0.025243 -0.006828 -0.033630
9.62626 7.16649 2.31451 0.000617 0.006531 -0.031580
13.78123 4.76320 2.31440 0.009677 0.006521 -0.014496
11.01048 9.56409 2.31788 0.004747 -0.000427 0.004336
4.09111 2.36865 2.33646 0.001426 0.009787 -0.009165
8.24271 9.56941 2.31066 0.001629 0.026564 -0.019883
12.40562 2.36549 2.32367 0.014511 0.009243 -0.000972
8.24083 4.76051 2.30832 -0.004633 0.012252 -0.044728
6.85199 7.16583 2.30297 -0.006582 0.007381 -0.037608
5.46851 4.76178 2.30598 -0.006063 0.005142 -0.009626
15.16404 7.16364 2.30679 0.002438 0.000332 -0.014920
9.62480 2.36244 2.31655 0.006687 -0.005593 -0.022591
13.77818 9.56624 2.32121 0.004243 -0.006380 -0.007970
6.85204 2.36453 2.32126 -0.005604 0.005406 -0.004810
16.55351 9.56813 2.31952 0.005855 -0.001334 -0.010371
5.47557 3.16646 4.59203 0.000954 0.017267 0.031066
4.07702 5.56183 4.55112 0.004472 0.008139 0.029577
2.70128 3.16143 4.58989 0.032091 0.017482 0.033286
12.39120 5.55719 4.57054 0.023945 0.001100 0.008393
6.84871 0.76096 4.58495 0.010519 0.002784 0.001846
11.01004 7.96254 4.57744 0.000958 0.011584 0.012587
4.08134 0.76232 4.58217 0.015206 0.030739 0.017774
13.78247 7.97004 4.56844 0.004260 0.000546 0.010927
9.63267 5.55765 4.56353 0.006562 0.032149 -0.042220
8.24927 3.15168 4.56262 -0.005941 0.027281 -0.043120
6.86110 5.57020 4.53749 0.012735 0.007974 -0.002878
11.02240 3.14886 4.56826 0.017252 0.000627 -0.018934
8.23701 7.98400 4.55212 0.003446 0.011702 -0.015128
1.31456 0.76664 4.58315 -0.000582 0.019821 -0.001600
5.46620 7.97973 4.55607 0.010521 -0.009229 -0.005631
9.62803 0.76271 4.58179 -0.005854 0.006577 -0.000387
6.84366 3.96103 6.80896 0.031575 -0.012109 0.059655
5.45710 1.54189 6.89245 0.026787 0.053519 -0.016837
4.04966 3.97363 6.87701 0.058509 0.038306 0.047429
8.24072 1.54800 6.87883 0.005835 0.037620 -0.029251
5.47071 6.39603 6.79548 0.018206 -0.007026 0.010597
15.16536 8.76538 6.88626 0.000286 0.019184 -0.035118
13.76385 6.37635 6.84504 0.044071 -0.001393 0.009213
12.39287 8.76037 6.88648 0.023787 0.027208 -0.016184
2.69211 1.55598 6.89357 0.008425 0.020145 -0.008767
12.39188 3.95927 6.88655 0.014152 0.012773 -0.039992
11.01356 1.55449 6.89014 -0.008182 0.021647 -0.024236
9.66116 3.95422 6.83601 -0.002366 0.036871 -0.069715
9.63009 8.77179 6.88532 -0.009230 -0.001589 -0.039432
8.27419 6.40917 6.80757 -0.024967 -0.025390 -0.010556
6.85633 8.77399 6.88224 0.015339 -0.005057 -0.055914
11.01714 6.36332 6.88634 -0.013893 0.021841 -0.055571
8.19822 3.80998 9.25480 -0.148359 0.175585 -0.261806
8.02534 5.31204 8.91312 0.042716 0.325930 -0.169783
5.55103 4.74589 9.41511 0.111529 0.000147 -0.005870
4.63737 5.98457 9.36216 -0.115714 0.014558 -0.052204
7.50674 4.48851 9.05975 -0.305299 -0.692554 0.191897
4.60899 5.00712 9.37638 -0.126704 -0.167751 0.171915
8.77755 3.88025 11.23494 0.260643 0.311522 0.211986
6.60072 5.13001 11.73051 0.827423 -0.389055 0.011809
7.42564 3.92569 11.75445 -0.931456 -0.028820 0.687474
-----------------------------------------------------------------------------------
total drift: -0.000094 0.000755 -0.007485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8609110779 eV
energy without entropy= -454.8612902855 energy(sigma->0) = -454.86103748
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.215 7.202 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.215 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 7.837
19 0.366 0.273 7.198 7.836
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 7.838
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 7.193 7.833
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.200 7.836
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.274 7.198 7.840
42 0.367 0.275 7.199 7.841
43 0.368 0.276 7.200 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 0.228 7.201 7.789
50 0.374 0.211 7.210 7.795
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 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.216 7.203 7.794
59 0.376 0.215 7.202 7.793
60 0.377 0.217 7.217 7.812
61 0.377 0.218 7.199 7.794
62 0.383 0.222 7.220 7.825
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.203 7.795
65 1.151 0.629 0.351 2.131
66 1.159 0.649 0.353 2.161
67 1.174 0.656 0.353 2.183
68 1.177 0.631 0.351 2.159
69 0.148 0.641 0.000 0.789
70 0.148 0.638 0.000 0.786
71 0.155 0.624 0.000 0.779
72 0.156 0.620 0.000 0.776
73 0.522 0.694 0.111 1.327
--------------------------------------------------
tot 29.49 21.43 462.39 513.31
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): 6642.004
User time (sec): 5471.774
System time (sec): 1170.229
Elapsed time (sec): 6646.663
Maximum memory used (kb): 205000.
Average memory used (kb): N/A
Minor page faults: 681003
Major page faults: 6
Voluntary context switches: 4058