./iterations/neb0_image01_iter8_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:55:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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
POTCAR: PAW_PBE Si 05Jan2001
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
POTCAR: PAW_PBE O 08Apr2002
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 N 08Apr2002
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
POTCAR: PAW_PBE H 15Jun2001
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.67
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
72 0.628 0.218 0.389- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202479740 0.529216910 0.305664220
0.254478980 0.399047880 0.256816830
0.124269230 0.457980050 0.206923810
0.657676570 0.636634380 0.506998770
0.561071020 0.578924930 0.508215740
0.607749320 0.773766770 0.506897680
0.256398520 0.492200050 0.263857010
0.155810720 0.537663930 0.224613300
0.347914990 0.541457540 0.339846180
0.437106610 0.476905680 0.340707500
0.362291630 0.424271470 0.464290710
0.618179860 0.572839020 0.459121940
0.655343860 0.723288730 0.462137430
0.648521720 0.420204630 0.455524100
0.583585450 0.318778870 0.385135940
0.578510770 0.364671190 0.580010610
0.269032050 0.525333680 0.166057680
0.296459530 0.512399350 0.334753990
0.180324990 0.563443390 0.130358750
0.120489740 0.598801170 0.251638710
0.615956560 0.581059500 0.349448950
0.637939180 0.498061830 0.483447280
0.651116010 0.712502680 0.351655790
0.702869560 0.764693120 0.477818130
0.382681070 0.478525760 0.381522750
0.333133570 0.462072510 0.549708870
0.459068170 0.556614780 0.346906530
0.603157230 0.368000240 0.473648970
0.613689880 0.383425860 0.667090530
0.618644580 0.256102580 0.347811310
0.190900980 0.500570540 0.364099860
0.210362260 0.580024540 0.329808190
0.243510180 0.545430360 0.135272130
0.249326100 0.376024330 0.322624000
0.286194020 0.379966130 0.230073550
0.227709170 0.381922820 0.212162040
0.097752290 0.464169090 0.156863230
0.108734800 0.440224540 0.269119570
0.146680840 0.418161740 0.183307890
0.161826700 0.586596060 0.087210660
0.092089210 0.586455070 0.277673050
0.364282770 0.561365670 0.250091100
0.346771480 0.600195920 0.400903430
0.461074150 0.424527150 0.393231290
0.439189020 0.459617700 0.243952530
0.330792630 0.375141900 0.424063590
0.401735980 0.390033400 0.503612780
0.301519110 0.478580750 0.538809080
0.349116820 0.492491780 0.593713900
0.481918820 0.571600650 0.300932310
0.464935360 0.578832920 0.406764940
0.653568130 0.638182740 0.580102200
0.691746010 0.617899200 0.494574300
0.628221610 0.623448510 0.327610250
0.561215570 0.568993830 0.580328780
0.539001370 0.542000410 0.476403680
0.546642750 0.628870390 0.497330090
0.606984300 0.824177160 0.477485610
0.609797180 0.779264920 0.579857360
0.575675890 0.749585870 0.491700810
0.659072350 0.749937830 0.313713130
0.703290070 0.799690760 0.522443520
0.660047620 0.415114490 0.358745100
0.687709570 0.399776650 0.510332780
0.541845980 0.286802760 0.417946160
0.575448620 0.361636920 0.305503210
0.541282760 0.414052450 0.586308020
0.561305160 0.295205590 0.591800240
0.620284690 0.432044870 0.681977140
0.640735200 0.354345190 0.680179830
0.643250320 0.267154820 0.303520040
0.628178900 0.218296080 0.389026730
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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 = 1 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. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-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 = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 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 = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 37
real space projection 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 = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.20247974 0.52921691 0.30566422
0.25447898 0.39904788 0.25681683
0.12426923 0.45798005 0.20692381
0.65767657 0.63663438 0.50699877
0.56107102 0.57892493 0.50821574
0.60774932 0.77376677 0.50689768
0.25639852 0.49220005 0.26385701
0.15581072 0.53766393 0.22461330
0.34791499 0.54145754 0.33984618
0.43710661 0.47690568 0.34070750
0.36229163 0.42427147 0.46429071
0.61817986 0.57283902 0.45912194
0.65534386 0.72328873 0.46213743
0.64852172 0.42020463 0.45552410
0.58358545 0.31877887 0.38513594
0.57851077 0.36467119 0.58001061
0.26903205 0.52533368 0.16605768
0.29645953 0.51239935 0.33475399
0.18032499 0.56344339 0.13035875
0.12048974 0.59880117 0.25163871
0.61595656 0.58105950 0.34944895
0.63793918 0.49806183 0.48344728
0.65111601 0.71250268 0.35165579
0.70286956 0.76469312 0.47781813
0.38268107 0.47852576 0.38152275
0.33313357 0.46207251 0.54970887
0.45906817 0.55661478 0.34690653
0.60315723 0.36800024 0.47364897
0.61368988 0.38342586 0.66709053
0.61864458 0.25610258 0.34781131
0.19090098 0.50057054 0.36409986
0.21036226 0.58002454 0.32980819
0.24351018 0.54543036 0.13527213
0.24932610 0.37602433 0.32262400
0.28619402 0.37996613 0.23007355
0.22770917 0.38192282 0.21216204
0.09775229 0.46416909 0.15686323
0.10873480 0.44022454 0.26911957
0.14668084 0.41816174 0.18330789
0.16182670 0.58659606 0.08721066
0.09208921 0.58645507 0.27767305
0.36428277 0.56136567 0.25009110
0.34677148 0.60019592 0.40090343
0.46107415 0.42452715 0.39323129
0.43918902 0.45961770 0.24395253
0.33079263 0.37514190 0.42406359
0.40173598 0.39003340 0.50361278
0.30151911 0.47858075 0.53880908
0.34911682 0.49249178 0.59371390
0.48191882 0.57160065 0.30093231
0.46493536 0.57883292 0.40676494
0.65356813 0.63818274 0.58010220
0.69174601 0.61789920 0.49457430
0.62822161 0.62344851 0.32761025
0.56121557 0.56899383 0.58032878
0.53900137 0.54200041 0.47640368
0.54664275 0.62887039 0.49733009
0.60698430 0.82417716 0.47748561
0.60979718 0.77926492 0.57985736
0.57567589 0.74958587 0.49170081
0.65907235 0.74993783 0.31371313
0.70329007 0.79969076 0.52244352
0.66004762 0.41511449 0.35874510
0.68770957 0.39977665 0.51033278
0.54184598 0.28680276 0.41794616
0.57544862 0.36163692 0.30550321
0.54128276 0.41405245 0.58630802
0.56130516 0.29520559 0.59180024
0.62028469 0.43204487 0.68197714
0.64073520 0.35434519 0.68017983
0.64325032 0.26715482 0.30352004
0.62817890 0.21829608 0.38902673
position of ions in cartesian coordinates (Angst):
6.07439220 10.58433820 4.58496330
7.63436940 7.98095760 3.85225245
3.72807690 9.15960100 3.10385715
19.73029710 12.73268760 7.60498155
16.83213060 11.57849860 7.62323610
18.23247960 15.47533540 7.60346520
7.69195560 9.84400100 3.95785515
4.67432160 10.75327860 3.36919950
10.43744970 10.82915080 5.09769270
13.11319830 9.53811360 5.11061250
10.86874890 8.48542940 6.96436065
18.54539580 11.45678040 6.88682910
19.66031580 14.46577460 6.93206145
19.45565160 8.40409260 6.83286150
17.50756350 6.37557740 5.77703910
17.35532310 7.29342380 8.70015915
8.07096150 10.50667360 2.49086520
8.89378590 10.24798700 5.02130985
5.40974970 11.26886780 1.95538125
3.61469220 11.97602340 3.77458065
18.47869680 11.62119000 5.24173425
19.13817540 9.96123660 7.25170920
19.53348030 14.25005360 5.27483685
21.08608680 15.29386240 7.16727195
11.48043210 9.57051520 5.72284125
9.99400710 9.24145020 8.24563305
13.77204510 11.13229560 5.20359795
18.09471690 7.36000480 7.10473455
18.41069640 7.66851720 10.00635795
18.55933740 5.12205160 5.21716965
5.72702940 10.01141080 5.46149790
6.31086780 11.60049080 4.94712285
7.30530540 10.90860720 2.02908195
7.47978300 7.52048660 4.83936000
8.58582060 7.59932260 3.45110325
6.83127510 7.63845640 3.18243060
2.93256870 9.28338180 2.35294845
3.26204400 8.80449080 4.03679355
4.40042520 8.36323480 2.74961835
4.85480100 11.73192120 1.30815990
2.76267630 11.72910140 4.16509575
10.92848310 11.22731340 3.75136650
10.40314440 12.00391840 6.01355145
13.83222450 8.49054300 5.89846935
13.17567060 9.19235400 3.65928795
9.92377890 7.50283800 6.36095385
12.05207940 7.80066800 7.55419170
9.04557330 9.57161500 8.08213620
10.47350460 9.84983560 8.90570850
14.45756460 11.43201300 4.51398465
13.94806080 11.57665840 6.10147410
19.60704390 12.76365480 8.70153300
20.75238030 12.35798400 7.41861450
18.84664830 12.46897020 4.91415375
16.83646710 11.37987660 8.70493170
16.17004110 10.84000820 7.14605520
16.39928250 12.57740780 7.45995135
18.20952900 16.48354320 7.16228415
18.29391540 15.58529840 8.69786040
17.27027670 14.99171740 7.37551215
19.77217050 14.99875660 4.70569695
21.09870210 15.99381520 7.83665280
19.80142860 8.30228980 5.38117650
20.63128710 7.99553300 7.65499170
16.25537940 5.73605520 6.26919240
17.26345860 7.23273840 4.58254815
16.23848280 8.28104900 8.79462030
16.83915480 5.90411180 8.87700360
18.60854070 8.64089740 10.22965710
19.22205600 7.08690380 10.20269745
19.29750960 5.34309640 4.55280060
18.84536700 4.36592160 5.83540095
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2377
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447306E+04 (-0.4419441E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -19320.30594672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73098704
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02424551
eigenvalues EBANDS = -1103.76775887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.30575529 eV
energy without entropy = 1447.28150978 energy(sigma->0) = 1447.29767345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223112E+04 (-0.1145936E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -19320.30594672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73098704
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03575045
eigenvalues EBANDS = -2326.89144082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.19357828 eV
energy without entropy = 224.15782783 energy(sigma->0) = 224.18166146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872886E+03 (-0.5838518E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -19320.30594672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73098704
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03472479
eigenvalues EBANDS = -2914.17898691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09499347 eV
energy without entropy = -363.12971827 energy(sigma->0) = -363.10656841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7043552E+02 (-0.7015910E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -19320.30594672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73098704
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03911691
eigenvalues EBANDS = -2984.61889781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.53051225 eV
energy without entropy = -433.56962916 energy(sigma->0) = -433.54355122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572297E+01 (-0.1569799E+01)
number of electron 184.0000058 magnetization
augmentation part 8.2867929 magnetization
Broyden mixing:
rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01
rms(prec ) = 0.44217E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -19320.30594672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73098704
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938919
eigenvalues EBANDS = -2986.19146706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10280922 eV
energy without entropy = -435.14219841 energy(sigma->0) = -435.11593895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599868E+02 (-0.1480921E+02)
number of electron 184.0000043 magnetization
augmentation part 6.3928065 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -19749.22034637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04933756
PAW double counting = 10122.32420979 -9976.83412018
entropy T*S EENTRO = 0.04748088
eigenvalues EBANDS = -2531.48667183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10412841 eV
energy without entropy = -389.15160929 energy(sigma->0) = -389.11995537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3477779E+01 (-0.1340348E+01)
number of electron 184.0000040 magnetization
augmentation part 6.1000796 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -19892.07475146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27355692
PAW double counting = 15017.62445993 -14872.85574454
entropy T*S EENTRO = 0.02948235
eigenvalues EBANDS = -2392.63933435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62634943 eV
energy without entropy = -385.65583178 energy(sigma->0) = -385.63617688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478194E+01 (-0.2054101E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1969926 magnetization
Broyden mixing:
rms(total) = 0.43051E+00 rms(broyden)= 0.43044E+00
rms(prec ) = 0.44999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.2773 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -19965.27313486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.26767583
PAW double counting = 17236.21779207 -17091.65921120
entropy T*S EENTRO = 0.04213059
eigenvalues EBANDS = -2321.75938954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14815538 eV
energy without entropy = -384.19028598 energy(sigma->0) = -384.16219891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5492141E+00 (-0.1470038E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1674664 magnetization
Broyden mixing:
rms(total) = 0.13255E+00 rms(broyden)= 0.13240E+00
rms(prec ) = 0.15171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
2.2895 1.0986 0.9355 0.9355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20048.36930501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48453796
PAW double counting = 18922.17993421 -18777.93126129
entropy T*S EENTRO = 0.02730952
eigenvalues EBANDS = -2242.00613836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59894125 eV
energy without entropy = -383.62625077 energy(sigma->0) = -383.60804442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5305355E-01 (-0.4462977E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1598119 magnetization
Broyden mixing:
rms(total) = 0.97567E-01 rms(broyden)= 0.97409E-01
rms(prec ) = 0.11408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
2.3080 1.1251 0.9952 0.7956 0.7956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20064.82817756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90159945
PAW double counting = 18976.47063046 -18832.18862930
entropy T*S EENTRO = 0.02650381
eigenvalues EBANDS = -2225.94379630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54588770 eV
energy without entropy = -383.57239151 energy(sigma->0) = -383.55472230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3952228E-01 (-0.8249341E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1559629 magnetization
Broyden mixing:
rms(total) = 0.72816E-01 rms(broyden)= 0.72752E-01
rms(prec ) = 0.89438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
2.2427 1.3692 1.1277 1.1277 0.8985 0.5485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20074.47052572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11737787
PAW double counting = 19001.08648299 -18856.77789847
entropy T*S EENTRO = 0.04216724
eigenvalues EBANDS = -2216.51995106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50636542 eV
energy without entropy = -383.54853266 energy(sigma->0) = -383.52042117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1199850E-01 (-0.7094314E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1584282 magnetization
Broyden mixing:
rms(total) = 0.10263E+00 rms(broyden)= 0.10237E+00
rms(prec ) = 0.11589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
2.0178 2.0178 1.0671 1.0671 0.7568 0.7568 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20091.38183980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38732219
PAW double counting = 18985.45263399 -18841.08109791
entropy T*S EENTRO = 0.04555736
eigenvalues EBANDS = -2199.93292447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49436692 eV
energy without entropy = -383.53992427 energy(sigma->0) = -383.50955270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2161020E-01 (-0.1657786E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1544302 magnetization
Broyden mixing:
rms(total) = 0.60414E-01 rms(broyden)= 0.60083E-01
rms(prec ) = 0.73134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
2.1627 2.1627 1.0638 1.0638 0.8644 0.8644 0.4166 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20099.89470815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53997403
PAW double counting = 18975.02283233 -18830.63033988
entropy T*S EENTRO = 0.04671328
eigenvalues EBANDS = -2191.57321005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47275672 eV
energy without entropy = -383.51946999 energy(sigma->0) = -383.48832781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8392622E-02 (-0.5252443E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1513883 magnetization
Broyden mixing:
rms(total) = 0.35381E-01 rms(broyden)= 0.35133E-01
rms(prec ) = 0.46091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
2.6465 2.6465 1.1236 1.1236 0.9917 0.8631 0.8631 0.3775 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20110.60237664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72087675
PAW double counting = 18967.99581639 -18823.58127206
entropy T*S EENTRO = 0.04550372
eigenvalues EBANDS = -2181.05889398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46436409 eV
energy without entropy = -383.50986781 energy(sigma->0) = -383.47953200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2904867E-02 (-0.1492434E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1505478 magnetization
Broyden mixing:
rms(total) = 0.25855E-01 rms(broyden)= 0.25814E-01
rms(prec ) = 0.32953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
2.9810 2.5808 1.1663 1.1663 0.8955 0.8955 0.9662 0.8573 0.3711 0.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20128.49000142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97917838
PAW double counting = 18944.53638402 -18800.08550974
entropy T*S EENTRO = 0.04792284
eigenvalues EBANDS = -2163.46541503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46145923 eV
energy without entropy = -383.50938206 energy(sigma->0) = -383.47743350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4894288E-02 (-0.7766356E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1489151 magnetization
Broyden mixing:
rms(total) = 0.22691E-01 rms(broyden)= 0.22623E-01
rms(prec ) = 0.27945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
3.1517 2.5777 1.1986 1.1986 0.9395 0.9395 1.0845 0.7426 0.7426 0.3683
0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20135.99700184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05966176
PAW double counting = 18933.22160859 -18788.76602688
entropy T*S EENTRO = 0.05033350
eigenvalues EBANDS = -2156.05091038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46635351 eV
energy without entropy = -383.51668701 energy(sigma->0) = -383.48313135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8255858E-02 (-0.4818080E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1481401 magnetization
Broyden mixing:
rms(total) = 0.12713E-01 rms(broyden)= 0.12686E-01
rms(prec ) = 0.16606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
3.5225 2.5311 1.3363 1.3363 0.9485 0.9485 0.9856 0.9856 0.7529 0.7529
0.3684 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20142.47192289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10134231
PAW double counting = 18920.07295427 -18775.61358989
entropy T*S EENTRO = 0.05001958
eigenvalues EBANDS = -2149.62939448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47460937 eV
energy without entropy = -383.52462895 energy(sigma->0) = -383.49128256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6204242E-02 (-0.2178698E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1485195 magnetization
Broyden mixing:
rms(total) = 0.12720E-01 rms(broyden)= 0.12711E-01
rms(prec ) = 0.15262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
3.6779 2.4926 1.3965 1.3965 1.0603 1.0603 1.0160 1.0160 0.8767 0.8767
0.7314 0.3686 0.3686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20147.17332391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13508059
PAW double counting = 18914.49180343 -18770.02904827
entropy T*S EENTRO = 0.04961455
eigenvalues EBANDS = -2144.97092174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48081361 eV
energy without entropy = -383.53042817 energy(sigma->0) = -383.49735180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5514240E-02 (-0.3219458E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1484500 magnetization
Broyden mixing:
rms(total) = 0.84307E-02 rms(broyden)= 0.84005E-02
rms(prec ) = 0.11003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
4.6660 2.4863 2.3248 1.3076 1.0914 1.0914 0.9049 0.9049 0.8551 0.8551
0.6990 0.6990 0.3686 0.3686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20149.86387961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15156398
PAW double counting = 18915.95390830 -18771.49183882
entropy T*S EENTRO = 0.05061307
eigenvalues EBANDS = -2142.30267650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48632785 eV
energy without entropy = -383.53694092 energy(sigma->0) = -383.50319888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7977640E-02 (-0.3496794E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1478091 magnetization
Broyden mixing:
rms(total) = 0.14800E-01 rms(broyden)= 0.14764E-01
rms(prec ) = 0.16459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
4.9327 2.4164 2.4164 1.2155 1.0023 1.0023 1.0438 1.0438 0.9694 0.9694
0.7458 0.7458 0.3687 0.3687 0.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20154.49960515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17191935
PAW double counting = 18913.05756665 -18768.59393970
entropy T*S EENTRO = 0.04926392
eigenvalues EBANDS = -2137.69549230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49430549 eV
energy without entropy = -383.54356942 energy(sigma->0) = -383.51072680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2903503E-02 (-0.2941894E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1481449 magnetization
Broyden mixing:
rms(total) = 0.59245E-02 rms(broyden)= 0.59101E-02
rms(prec ) = 0.69661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
5.9773 2.7031 2.3505 1.5513 0.9644 0.9644 1.1928 1.1928 0.9453 0.8859
0.8859 0.7698 0.7698 0.3686 0.3686 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20155.44445661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17292063
PAW double counting = 18914.54392057 -18770.07947864
entropy T*S EENTRO = 0.04977677
eigenvalues EBANDS = -2136.75587345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49720900 eV
energy without entropy = -383.54698577 energy(sigma->0) = -383.51380125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7378019E-02 (-0.7853480E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1481404 magnetization
Broyden mixing:
rms(total) = 0.38459E-02 rms(broyden)= 0.38105E-02
rms(prec ) = 0.44911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
6.4380 2.9157 2.1438 2.1438 1.0119 1.0119 1.1414 1.0937 1.0937 0.9536
0.9536 0.7435 0.7435 0.3686 0.3686 0.5973 0.5129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20157.39685471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17012727
PAW double counting = 18917.73889217 -18773.27338517
entropy T*S EENTRO = 0.05016167
eigenvalues EBANDS = -2134.80950998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50458701 eV
energy without entropy = -383.55474869 energy(sigma->0) = -383.52130757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3032952E-02 (-0.1767756E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1480594 magnetization
Broyden mixing:
rms(total) = 0.26098E-02 rms(broyden)= 0.26090E-02
rms(prec ) = 0.30448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
6.8194 3.1782 2.3694 1.6085 1.6085 1.2128 1.0031 1.0031 0.9964 0.9964
0.8559 0.8559 0.7626 0.7626 0.3686 0.3686 0.6381 0.5090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20157.86812763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16629558
PAW double counting = 18918.12611422 -18773.66012497
entropy T*S EENTRO = 0.05002086
eigenvalues EBANDS = -2134.33777976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50761997 eV
energy without entropy = -383.55764082 energy(sigma->0) = -383.52429359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2187651E-02 (-0.1068193E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1479295 magnetization
Broyden mixing:
rms(total) = 0.20002E-02 rms(broyden)= 0.19899E-02
rms(prec ) = 0.23701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
7.3867 3.6953 2.2151 1.9724 1.5162 1.5162 1.0017 1.0017 0.9644 0.9644
1.0362 1.0362 0.7630 0.7630 0.7433 0.7433 0.3686 0.3686 0.4869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20158.13962290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16320772
PAW double counting = 18919.18098386 -18774.71529778
entropy T*S EENTRO = 0.04985745
eigenvalues EBANDS = -2134.06491770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50980762 eV
energy without entropy = -383.55966506 energy(sigma->0) = -383.52642677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1894000E-02 (-0.8655849E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1479578 magnetization
Broyden mixing:
rms(total) = 0.80524E-03 rms(broyden)= 0.80031E-03
rms(prec ) = 0.10197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
7.6952 3.8747 2.4687 2.4687 1.5638 1.5638 1.0286 1.0286 1.0996 1.0996
0.9227 0.9227 0.9863 0.7504 0.7504 0.7072 0.7072 0.3686 0.3686 0.4867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20158.36422112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15942630
PAW double counting = 18919.95282647 -18775.48697954
entropy T*S EENTRO = 0.04999313
eigenvalues EBANDS = -2133.83872860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51170162 eV
energy without entropy = -383.56169475 energy(sigma->0) = -383.52836599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8891391E-03 (-0.3890664E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1479680 magnetization
Broyden mixing:
rms(total) = 0.65883E-03 rms(broyden)= 0.65829E-03
rms(prec ) = 0.79034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5629
7.9036 4.4394 2.5001 2.5001 1.5331 1.5331 1.0101 1.0101 1.2254 1.1190
1.1190 0.9298 0.9298 0.7578 0.7578 0.8677 0.7305 0.7305 0.3686 0.3686
0.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20158.45206948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15815770
PAW double counting = 18919.57090410 -18775.10473869
entropy T*S EENTRO = 0.04995076
eigenvalues EBANDS = -2133.75077688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51259076 eV
energy without entropy = -383.56254152 energy(sigma->0) = -383.52924101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4005905E-03 (-0.1303844E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1479298 magnetization
Broyden mixing:
rms(total) = 0.48662E-03 rms(broyden)= 0.48448E-03
rms(prec ) = 0.58123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6245
8.1449 4.9077 2.6324 2.6324 2.2742 1.5143 1.5143 1.0262 1.0262 0.9218
0.9218 1.1296 1.0266 1.0266 0.7586 0.7586 0.3686 0.3686 0.8267 0.7363
0.7363 0.4859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20158.47840148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15764176
PAW double counting = 18919.84204665 -18775.37614190
entropy T*S EENTRO = 0.05000586
eigenvalues EBANDS = -2133.72412397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51299135 eV
energy without entropy = -383.56299721 energy(sigma->0) = -383.52965997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3217037E-03 (-0.1533290E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1479101 magnetization
Broyden mixing:
rms(total) = 0.44873E-03 rms(broyden)= 0.44794E-03
rms(prec ) = 0.50048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
8.3941 5.4372 2.9669 2.5477 1.9844 1.3330 1.3330 1.2831 1.2831 1.0217
1.0217 1.0882 0.9258 0.9258 0.8713 0.8713 0.7608 0.7608 0.3686 0.3686
0.7135 0.7135 0.4859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20158.53435898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15765793
PAW double counting = 18919.40576596 -18774.93996271
entropy T*S EENTRO = 0.04998799
eigenvalues EBANDS = -2133.66838497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51331305 eV
energy without entropy = -383.56330104 energy(sigma->0) = -383.52997571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6636990E-04 (-0.1647216E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1479053 magnetization
Broyden mixing:
rms(total) = 0.28252E-03 rms(broyden)= 0.28232E-03
rms(prec ) = 0.32173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
8.5490 5.5338 3.1887 2.5623 1.9754 1.9754 1.3647 1.3647 1.0262 1.0262
1.1430 1.1430 0.9314 0.9314 0.3686 0.3686 0.9542 0.9542 0.7559 0.7559
0.8907 0.7305 0.7305 0.4859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20158.54038128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15745266
PAW double counting = 18919.33227340 -18774.86643489
entropy T*S EENTRO = 0.04997902
eigenvalues EBANDS = -2133.66225006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51337942 eV
energy without entropy = -383.56335845 energy(sigma->0) = -383.53003910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6291437E-04 (-0.1970645E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1479144 magnetization
Broyden mixing:
rms(total) = 0.13952E-03 rms(broyden)= 0.13849E-03
rms(prec ) = 0.16526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
8.6379 5.8728 3.2074 2.5793 2.0318 2.0318 1.2949 1.2949 1.3544 1.3544
1.0162 1.0162 0.9291 0.9291 0.3686 0.3686 0.7570 0.7570 1.0411 0.9692
0.8926 0.8926 0.7278 0.7278 0.4859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20158.55023667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15733926
PAW double counting = 18919.22441613 -18774.75849895
entropy T*S EENTRO = 0.04996880
eigenvalues EBANDS = -2133.65241264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51344234 eV
energy without entropy = -383.56341114 energy(sigma->0) = -383.53009860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3445207E-04 (-0.1041905E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1479156 magnetization
Broyden mixing:
rms(total) = 0.12454E-03 rms(broyden)= 0.12425E-03
rms(prec ) = 0.14015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6861
8.7121 6.1147 3.5663 2.6197 2.3479 1.8871 1.8871 1.2512 1.2512 1.0259
1.0259 1.2408 0.9271 0.9271 1.0761 1.0761 0.3686 0.3686 0.7570 0.7570
0.8979 0.8979 0.9149 0.7273 0.7273 0.4859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20158.55407513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15728747
PAW double counting = 18919.26187714 -18774.79599761
entropy T*S EENTRO = 0.04997740
eigenvalues EBANDS = -2133.64852780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51347679 eV
energy without entropy = -383.56345419 energy(sigma->0) = -383.53013592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2004511E-04 (-0.6774424E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1479192 magnetization
Broyden mixing:
rms(total) = 0.11477E-03 rms(broyden)= 0.11468E-03
rms(prec ) = 0.13032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7260
8.7727 6.4262 3.8654 2.8812 2.3445 2.3445 1.4336 1.4336 1.6172 1.0208
1.0208 1.2847 1.2229 1.2229 0.9278 0.9278 0.3686 0.3686 0.7571 0.7571
0.9315 0.9315 0.9552 0.8486 0.7261 0.7261 0.4859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20158.55907072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15730209
PAW double counting = 18919.25902686 -18774.79316072
entropy T*S EENTRO = 0.04997961
eigenvalues EBANDS = -2133.64355568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51349683 eV
energy without entropy = -383.56347645 energy(sigma->0) = -383.53015670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1366358E-04 (-0.6616469E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1479168 magnetization
Broyden mixing:
rms(total) = 0.64377E-04 rms(broyden)= 0.64000E-04
rms(prec ) = 0.70075E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7344
8.8237 6.7632 4.4355 2.8433 2.5407 1.9024 1.9024 1.3916 1.3916 1.3524
1.3524 1.0225 1.0225 0.9276 0.9276 0.3686 0.3686 1.1005 1.0258 1.0258
0.7571 0.7571 0.9277 0.9277 0.7243 0.7243 0.7707 0.4859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20158.56228487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15728540
PAW double counting = 18919.28732143 -18774.82145273
entropy T*S EENTRO = 0.04997284
eigenvalues EBANDS = -2133.64033429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51351050 eV
energy without entropy = -383.56348334 energy(sigma->0) = -383.53016811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2830546E-05 (-0.2069908E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1479168 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.77427614
-Hartree energ DENC = -20158.56477934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15735511
PAW double counting = 18919.28362984 -18774.81776385
entropy T*S EENTRO = 0.04997314
eigenvalues EBANDS = -2133.63790996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51351333 eV
energy without entropy = -383.56348647 energy(sigma->0) = -383.53017104
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.5925 2 -57.4302 3 -57.9747 4 -57.6498 5 -57.5641
6 -58.0231 7 -93.0756 8 -93.5289 9 -93.0550 10 -92.7873
11 -92.7821 12 -93.1748 13 -93.5759 14 -93.1390 15 -92.8328
16 -92.7982 17 -79.3745 18 -79.7141 19 -80.4424 20 -80.2504
21 -79.4965 22 -79.8056 23 -80.5014 24 -80.3049 25 -71.9793
26 -72.2353 27 -72.2504 28 -71.9484 29 -72.1594 30 -72.3378
31 -41.7124 32 -41.6183 33 -43.4187 34 -41.2284 35 -41.1820
36 -41.2891 37 -41.7711 38 -41.8049 39 -41.7409 40 -44.7645
41 -44.6917 42 -39.7741 43 -39.7460 44 -39.7031 45 -39.7704
46 -39.7306 47 -39.8149 48 -42.9274 49 -42.9437 50 -42.9206
51 -42.9679 52 -41.7652 53 -41.6811 54 -43.5336 55 -41.3747
56 -41.3084 57 -41.4471 58 -41.8195 59 -41.8460 60 -41.7920
61 -44.8245 62 -44.7538 63 -39.9174 64 -39.8458 65 -39.8641
66 -39.8321 67 -39.7422 68 -39.7985 69 -42.9106 70 -42.9171
71 -43.0428 72 -43.0579
E-fermi : -5.1906 XC(G=0): -1.0391 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0688 2.00000
2 -25.0168 2.00000
3 -24.5234 2.00000
4 -24.4575 2.00000
5 -24.1494 2.00000
6 -24.0647 2.00000
7 -23.6404 2.00000
8 -23.5326 2.00000
9 -20.5225 2.00000
10 -20.5097 2.00000
11 -20.3350 2.00000
12 -20.3240 2.00000
13 -19.5593 2.00000
14 -19.5355 2.00000
15 -17.2939 2.00000
16 -17.2365 2.00000
17 -16.7988 2.00000
18 -16.7086 2.00000
19 -16.3931 2.00000
20 -16.2848 2.00000
21 -13.7156 2.00000
22 -13.5999 2.00000
23 -13.3735 2.00000
24 -13.2354 2.00000
25 -12.8112 2.00000
26 -12.7695 2.00000
27 -12.5721 2.00000
28 -12.5201 2.00000
29 -12.2663 2.00000
30 -12.1413 2.00000
31 -11.7016 2.00000
32 -11.6279 2.00000
33 -11.4500 2.00000
34 -11.3560 2.00000
35 -11.3118 2.00000
36 -11.3069 2.00000
37 -10.5622 2.00000
38 -10.5219 2.00000
39 -10.2437 2.00000
40 -10.1830 2.00000
41 -10.0066 2.00000
42 -9.9317 2.00000
43 -9.8524 2.00000
44 -9.7916 2.00000
45 -9.6582 2.00000
46 -9.6295 2.00000
47 -9.5593 2.00000
48 -9.4864 2.00000
49 -9.4579 2.00000
50 -9.3930 2.00000
51 -9.2723 2.00000
52 -9.1701 2.00000
53 -9.1594 2.00000
54 -9.0997 2.00000
55 -9.0866 2.00000
56 -8.9519 2.00000
57 -8.8014 2.00000
58 -8.7279 2.00000
59 -8.6489 2.00000
60 -8.6344 2.00000
61 -8.4753 2.00000
62 -8.4505 2.00000
63 -8.2242 2.00000
64 -8.1956 2.00000
65 -8.1069 2.00000
66 -8.0805 2.00000
67 -7.9342 2.00000
68 -7.9278 2.00000
69 -7.8591 2.00000
70 -7.7989 2.00000
71 -7.5344 2.00000
72 -7.4729 2.00000
73 -7.4310 2.00000
74 -7.3575 2.00000
75 -7.1968 2.00000
76 -7.1049 2.00000
77 -7.0792 2.00000
78 -7.0464 2.00000
79 -6.8751 2.00000
80 -6.8628 2.00000
81 -6.7660 2.00000
82 -6.7393 2.00000
83 -6.7046 2.00000
84 -6.5710 2.00000
85 -6.0982 2.00000
86 -6.0430 2.00000
87 -5.9601 2.00000
88 -5.9004 2.00001
89 -5.4003 2.05893
90 -5.3971 2.05638
91 -5.3487 1.97521
92 -5.3277 1.90948
93 -0.8347 -0.00000
94 -0.7701 -0.00000
95 -0.3727 -0.00000
96 -0.3469 -0.00000
97 -0.2077 -0.00000
98 -0.1096 -0.00000
99 -0.0656 -0.00000
100 -0.0441 -0.00000
101 0.1382 0.00000
102 0.2369 0.00000
103 0.2837 0.00000
104 0.3338 0.00000
105 0.3716 0.00000
106 0.4077 0.00000
107 0.5093 0.00000
108 0.5211 0.00000
109 0.5400 0.00000
110 0.5969 0.00000
111 0.6336 0.00000
112 0.6609 0.00000
113 0.6737 0.00000
114 0.6976 0.00000
115 0.7519 0.00000
116 0.7600 0.00000
117 0.7988 0.00000
118 0.8164 0.00000
119 0.8287 0.00000
120 0.8447 0.00000
121 0.9058 0.00000
122 0.9154 0.00000
123 0.9247 0.00000
124 1.0307 0.00000
125 1.0494 0.00000
126 1.0813 0.00000
127 1.0972 0.00000
128 1.1135 0.00000
129 1.1416 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.252 -3.073 0.101 0.203 -0.037 0.015 0.032 -0.006
-3.073 1.329 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.037 0.035 -0.004 0.001 1.599 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.73549 3577.85678 5158.16911 590.77320 -452.80715 1366.45664
Hartree 7063.40513 5705.69047 7389.47334 491.71659 -379.93192 1323.69045
E(xc) -723.82554 -724.04162 -723.86774 0.27755 -0.29861 -0.10990
Local -14121.03504-11272.47586-14514.65163 -1074.39902 811.08772 -2691.94575
n-local -65.33091 -63.04385 -64.61802 0.07558 -0.26316 -1.28397
augment 10.96871 10.21063 10.06961 -0.36749 1.46655 -0.05914
Kinetic 2746.06870 2741.98541 2721.46718 -7.80885 20.70811 3.22033
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2507186 -11.0553029 -11.1954090 0.2675677 -0.0384579 -0.0313319
in kB -2.0028496 -1.9680617 -1.9930034 0.0476323 -0.0068463 -0.0055777
external PRESSURE = -1.9879716 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.935E+02 -.310E+02 -.107E+03 -.923E+02 0.296E+02 0.103E+03 -.112E+01 0.134E+01 0.328E+01 -.121E-03 -.291E-05 0.130E-04
0.521E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.318E+00 -.305E+01 -.261E+00 -.880E-04 -.966E-04 -.644E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.251E+00 -.748E-04 0.134E-04 -.905E-05
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.159E+00 0.259E+01 0.497E-04 -.911E-04 0.207E-04
0.883E+02 -.526E+02 -.857E+02 -.855E+02 0.521E+02 0.845E+02 -.284E+01 0.555E+00 0.123E+01 0.227E-03 -.955E-04 0.113E-03
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.145E+03 0.618E+02 -.223E+01 0.166E+01 0.125E+01 0.737E-04 -.445E-04 0.590E-04
0.786E+02 0.545E+02 -.187E+01 -.808E+02 -.564E+02 0.263E+00 0.220E+01 0.184E+01 0.160E+01 -.125E-03 -.239E-04 -.642E-04
0.112E+03 0.231E+02 -.217E+02 -.113E+03 -.259E+02 0.234E+02 0.157E+00 0.287E+01 -.162E+01 -.607E-04 -.138E-04 -.316E-05
-.317E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.252E+01 0.122E+01 -.396E-03 0.344E-03 -.173E-03
-.611E+02 0.940E+02 0.732E+02 0.627E+02 -.950E+02 -.740E+02 -.163E+01 0.101E+01 0.862E+00 0.479E-03 -.263E-03 -.146E-03
0.901E+01 0.161E+03 -.741E+02 -.921E+01 -.164E+03 0.755E+02 0.186E+00 0.220E+01 -.138E+01 -.621E-04 -.461E-03 0.253E-03
-.238E+02 -.477E+02 -.466E+02 0.221E+02 0.505E+02 0.470E+02 0.176E+01 -.281E+01 -.378E+00 0.207E-03 -.270E-03 0.126E-03
-.370E+02 -.865E+02 -.564E+02 0.349E+02 0.862E+02 0.590E+02 0.199E+01 0.373E+00 -.264E+01 0.344E-04 -.746E-04 0.349E-04
-.201E+03 0.101E+03 0.503E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.217E+01 0.148E+01 -.193E-03 -.252E-03 0.133E-03
0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.961E+02 -.878E+02 0.185E+01 0.363E+00 0.158E+01 0.447E-03 -.121E-03 0.196E-03
0.831E+02 0.107E+03 -.979E+02 -.844E+02 -.107E+03 0.998E+02 0.136E+01 0.194E+00 -.187E+01 0.395E-03 -.145E-04 -.177E-03
-.934E+02 -.652E+02 0.260E+03 0.129E+03 0.626E+02 -.270E+03 -.360E+02 0.264E+01 0.104E+02 -.101E-03 -.415E-04 -.146E-03
0.662E+02 -.554E+02 -.104E+03 -.731E+02 0.524E+02 0.121E+03 0.687E+01 0.299E+01 -.176E+02 -.467E-03 0.713E-04 -.139E-03
0.581E+02 -.111E+03 0.243E+03 -.243E+02 0.102E+03 -.241E+03 -.338E+02 0.879E+01 -.164E+01 -.879E-04 -.648E-04 -.354E-04
0.227E+03 -.228E+03 -.518E+02 -.211E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.852E+01 -.102E-03 -.633E-04 0.782E-04
-.202E+02 0.264E+02 0.288E+03 0.507E+01 -.552E+02 -.307E+03 0.151E+02 0.289E+02 0.186E+02 0.287E-03 -.150E-03 0.633E-04
-.193E+03 0.454E+02 -.830E+02 0.198E+03 -.435E+02 0.978E+02 -.535E+01 -.186E+01 -.148E+02 0.525E-04 -.513E-03 0.859E-04
-.794E+02 -.116E+03 0.249E+03 0.688E+02 0.829E+02 -.254E+03 0.106E+02 0.328E+02 0.560E+01 0.118E-03 -.701E-04 -.186E-04
-.304E+03 -.170E+03 -.282E+02 0.330E+03 0.156E+03 0.478E+01 -.263E+02 0.139E+02 0.234E+02 -.793E-04 -.118E-03 0.360E-04
-.182E+02 0.485E+02 -.593E+01 0.181E+02 -.501E+02 0.628E+01 0.113E+00 0.161E+01 -.342E+00 -.120E-03 -.186E-03 -.119E-03
0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.115E+01 0.153E+02 -.307E+01 -.112E-03 0.339E-04 0.281E-03
-.130E+02 -.120E+03 0.601E+02 -.784E+00 0.121E+03 -.648E+02 0.138E+02 -.156E+00 0.465E+01 0.608E-03 0.481E-04 0.735E-04
-.286E+02 0.124E+03 0.429E+00 0.276E+02 -.124E+03 -.516E-01 0.106E+01 0.633E+00 -.406E+00 0.272E-03 -.283E-03 0.889E-04
-.602E+02 0.766E+02 -.208E+03 0.469E+02 -.819E+02 0.214E+03 0.134E+02 0.531E+01 -.608E+01 -.105E-05 -.887E-04 -.297E-03
-.679E+02 0.180E+03 0.986E+02 0.541E+02 -.181E+03 -.104E+03 0.138E+02 0.117E+01 0.591E+01 0.204E-04 0.152E-03 0.170E-03
0.427E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.326E-04 0.494E-05 0.849E-05
0.786E+01 -.737E+02 -.428E+02 -.672E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.316E-04 0.125E-05 0.850E-05
0.442E+02 -.463E+02 0.773E+02 -.503E+02 0.496E+02 -.812E+02 0.614E+01 -.335E+01 0.395E+01 -.476E-05 -.985E-05 -.117E-04
0.253E+02 0.631E+02 -.495E+02 -.260E+02 -.654E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 -.212E-04 -.244E-04 -.163E-04
-.375E+02 0.598E+02 0.336E+02 0.422E+02 -.616E+02 -.356E+02 -.465E+01 0.190E+01 0.196E+01 -.224E-04 -.351E-04 -.202E-04
0.482E+02 0.582E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 -.534E-05 -.177E-04 -.932E-05
0.707E+02 0.144E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.187E-04 0.280E-05 -.744E-05
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.203E-04 0.427E-05 0.106E-04
0.188E+01 0.677E+02 0.277E+02 0.136E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 -.133E-04 -.390E-06 -.630E-05
0.632E+02 -.602E+02 0.932E+02 -.678E+02 0.643E+02 -.988E+02 0.458E+01 -.402E+01 0.565E+01 -.582E-05 -.151E-04 -.239E-05
0.112E+03 0.269E+00 -.449E+02 -.119E+03 -.214E+01 0.482E+02 0.736E+01 0.186E+01 -.336E+01 -.261E-04 -.958E-05 0.213E-04
-.141E+02 -.343E+02 0.481E+02 0.152E+02 0.351E+02 -.510E+02 -.102E+01 -.866E+00 0.287E+01 -.318E-04 0.479E-04 -.732E-04
0.637E+01 -.625E+02 -.270E+02 -.644E+01 0.650E+02 0.289E+02 0.610E-01 -.245E+01 -.190E+01 -.419E-04 0.789E-04 0.186E-04
-.169E+02 0.409E+02 -.861E+01 0.184E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 0.125E-03 -.999E-04 0.347E-04
-.894E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.728E+00 0.299E+01 0.545E-04 -.601E-04 -.867E-04
0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.616E+02 0.212E+00 0.195E+01 0.205E+01 0.125E+01 -.328E-04 -.929E-04 -.112E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.549E-04 -.873E-04 0.533E-04
0.849E+02 -.193E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.225E+01 0.112E+01 -.125E-03 0.386E-04 0.235E-04
-.197E+02 -.433E+02 -.780E+02 0.231E+02 0.475E+02 0.828E+02 -.337E+01 -.421E+01 -.473E+01 0.398E-04 0.674E-04 0.114E-03
-.452E+02 -.386E+02 0.668E+02 0.500E+02 0.408E+02 -.718E+02 -.479E+01 -.217E+01 0.493E+01 0.136E-03 0.474E-04 -.781E-04
-.576E+01 -.538E+02 -.598E+02 0.693E+01 0.570E+02 0.661E+02 -.117E+01 -.320E+01 -.633E+01 0.877E-04 0.713E-04 0.113E-03
-.194E+02 -.999E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.546E+00 -.102E+00 -.523E+01 0.866E-05 -.167E-04 0.136E-05
-.926E+02 0.163E+02 -.782E+01 0.976E+02 -.181E+02 0.697E+01 -.490E+01 0.182E+01 0.843E+00 -.912E-05 -.262E-04 0.516E-06
-.348E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.770E+02 -.296E+01 -.688E+01 0.289E+01 0.515E-04 0.237E-04 -.131E-04
0.163E+02 -.333E+01 -.800E+02 -.163E+02 0.233E+01 0.853E+02 0.297E-01 0.997E+00 -.529E+01 0.431E-04 -.277E-04 0.316E-04
0.465E+02 0.254E+02 0.764E+01 -.498E+02 -.290E+02 -.997E+01 0.326E+01 0.364E+01 0.233E+01 0.790E-04 -.424E-04 0.388E-04
0.424E+02 -.632E+02 -.925E+01 -.446E+02 0.680E+02 0.847E+01 0.214E+01 -.482E+01 0.781E+00 0.436E-04 0.677E-05 0.314E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.169E+00 -.493E+01 0.214E+01 0.151E-04 -.208E-04 0.151E-04
0.474E+01 -.349E+02 -.734E+02 -.451E+01 0.355E+02 0.787E+02 -.228E+00 -.554E+00 -.532E+01 0.136E-04 -.117E-04 0.193E-04
0.626E+02 -.139E+02 -.368E+00 -.673E+02 0.116E+02 -.733E+00 0.474E+01 0.232E+01 0.110E+01 0.289E-04 -.503E-05 0.177E-04
-.348E+02 -.887E+02 0.866E+02 0.368E+02 0.949E+02 -.916E+02 -.203E+01 -.628E+01 0.504E+01 0.156E-04 -.719E-05 -.171E-04
-.368E+02 -.901E+02 -.711E+02 0.372E+02 0.962E+02 0.768E+02 -.357E+00 -.606E+01 -.570E+01 -.946E-05 -.152E-04 0.186E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.539E+02 -.724E+00 0.158E+00 0.298E+01 -.209E-04 -.608E-04 0.569E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.842E+00 -.170E+01 -.672E-04 -.348E-04 -.140E-04
0.384E+02 0.423E+02 -.569E+00 -.410E+02 -.437E+02 0.156E+01 0.263E+01 0.134E+01 -.984E+00 0.123E-03 0.800E-05 0.767E-05
0.819E+01 0.479E+00 0.514E+02 -.873E+01 0.130E+01 -.539E+02 0.537E+00 -.179E+01 0.249E+01 0.834E-04 -.690E-04 0.803E-04
0.395E+02 -.359E+01 -.263E+02 -.418E+02 0.559E+01 0.265E+02 0.231E+01 -.201E+01 -.199E+00 0.125E-03 -.615E-04 -.105E-04
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.589E+02 0.250E+02 0.110E+01 0.285E+01 -.394E+00 0.881E-04 0.620E-04 -.587E-04
-.272E+02 -.581E+02 -.545E+02 0.286E+02 0.649E+02 0.562E+02 -.133E+01 -.686E+01 -.166E+01 -.112E-04 -.119E-03 -.777E-04
-.749E+02 0.569E+02 -.444E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.413E+01 -.147E+01 -.843E-04 0.587E-04 -.918E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 -.126E-03 -.112E-04 0.163E-03
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.881E+02 0.374E+02 -.194E+01 0.539E+01 -.431E+01 -.454E-04 0.185E-03 -.852E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.585E+02 -.319E+02 -.156E-12 -.284E-13 -.156E-12 -.395E+02 0.585E+02 0.319E+02 0.149E-02 -.301E-02 0.633E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07439 10.58434 4.58496 0.015796 -0.007780 -0.016681
7.63437 7.98096 3.85225 0.004487 -0.016708 0.004032
3.72808 9.15960 3.10386 -0.001064 -0.012581 -0.001801
19.73030 12.73269 7.60498 -0.001312 0.020370 0.013187
16.83213 11.57850 7.62324 0.007045 0.002055 -0.014590
18.23248 15.47534 7.60347 -0.006622 -0.015279 -0.001206
7.69196 9.84400 3.95786 0.032417 0.008406 -0.001908
4.67432 10.75328 3.36920 0.000049 0.001498 0.022627
10.43745 10.82915 5.09769 -0.004095 -0.053195 0.019774
13.11320 9.53811 5.11061 -0.009716 0.014910 0.000430
10.86875 8.48543 6.96436 -0.007246 0.020982 -0.004212
18.54540 11.45678 6.88683 0.009117 -0.026613 0.000931
19.66032 14.46577 6.93206 -0.049849 -0.011996 -0.006278
19.45565 8.40409 6.83286 0.002795 -0.005239 0.001028
17.50756 6.37558 5.77704 0.025051 0.018320 -0.019934
17.35532 7.29342 8.70016 -0.011006 -0.006037 0.049231
8.07096 10.50667 2.49087 -0.004344 -0.008013 -0.000478
8.89379 10.24799 5.02131 -0.018253 -0.004011 -0.014528
5.40975 11.26887 1.95538 -0.000764 -0.001123 -0.008366
3.61469 11.97602 3.77458 -0.006701 0.001173 0.005305
18.47870 11.62119 5.24173 0.000348 0.002903 0.007356
19.13818 9.96124 7.25171 -0.003089 0.020608 -0.000210
19.53348 14.25005 5.27484 0.013220 -0.000483 0.001654
21.08609 15.29386 7.16727 0.039413 0.010504 -0.011584
11.48043 9.57052 5.72284 -0.014317 -0.000403 0.010917
9.99401 9.24145 8.24563 0.002232 -0.002368 0.000434
13.77205 11.13230 5.20360 0.010671 0.008842 -0.005428
18.09472 7.36000 7.10473 0.016418 0.005355 -0.028912
18.41070 7.66852 10.00636 -0.003423 0.002294 -0.008544
18.55934 5.12205 5.21717 -0.007432 0.001957 0.004474
5.72703 10.01141 5.46150 -0.008466 -0.001911 0.009748
6.31087 11.60049 4.94712 -0.000602 0.009998 0.000301
7.30531 10.90861 2.02908 -0.000053 0.000661 -0.002726
7.47978 7.52049 4.83936 -0.003688 -0.004004 0.009125
8.58582 7.59932 3.45110 -0.003549 0.004915 0.000627
6.83128 7.63846 3.18243 -0.009195 -0.001411 -0.007411
2.93257 9.28338 2.35295 -0.000152 0.001007 0.000990
3.26204 8.80449 4.03679 0.000577 0.006471 -0.005170
4.40043 8.36323 2.74962 -0.008215 0.002869 0.001657
4.85480 11.73192 1.30816 -0.002604 0.003846 -0.004562
2.76268 11.72910 4.16510 0.007722 -0.003274 -0.001877
10.92848 11.22731 3.75137 0.014167 0.015197 -0.031737
10.40314 12.00392 6.01355 -0.001632 0.024490 0.016672
13.83222 8.49054 5.89847 0.009811 -0.021208 0.009640
13.17567 9.19235 3.65929 0.001155 -0.004839 -0.011120
9.92378 7.50284 6.36095 0.001261 -0.003207 -0.005268
12.05208 7.80067 7.55419 0.006891 -0.004082 0.000130
9.04557 9.57161 8.08214 -0.005261 -0.006103 -0.008247
10.47350 9.84984 8.90571 0.001255 -0.000069 -0.000825
14.45756 11.43201 4.51398 0.005896 -0.003618 -0.012784
13.94806 11.57666 6.10147 -0.000025 0.001433 0.019921
19.60704 12.76365 8.70153 0.001381 0.002358 -0.007116
20.75238 12.35798 7.41861 0.008502 -0.001043 -0.005747
18.84665 12.46897 4.91415 -0.000774 -0.003926 0.001071
16.83647 11.37988 8.70493 -0.005000 -0.001359 0.018410
16.17004 10.84001 7.14606 -0.004485 -0.007040 0.002471
16.39928 12.57741 7.45995 -0.006559 0.005314 0.001179
18.20953 16.48354 7.16228 -0.000044 0.007783 -0.000200
18.29392 15.58530 8.69786 0.001746 0.003088 -0.007785
17.27028 14.99172 7.37551 0.006879 0.006734 0.003646
19.77217 14.99876 4.70570 0.003521 -0.000750 -0.000766
21.09870 15.99382 7.83665 -0.002171 0.018189 0.016914
19.80143 8.30229 5.38118 -0.001746 0.001067 0.009176
20.63129 7.99553 7.65499 -0.003847 0.000185 -0.000976
16.25538 5.73606 6.26919 -0.017863 -0.004865 0.007643
17.26346 7.23274 4.58255 -0.000432 -0.003290 0.008593
16.23848 8.28105 8.79462 0.002418 -0.011537 0.000134
16.83915 5.90411 8.87700 0.007202 0.007217 -0.004376
18.60854 8.64090 10.22966 -0.004531 -0.011404 -0.005914
19.22206 7.08690 10.20270 -0.008665 0.007308 -0.001436
19.29751 5.34310 4.55280 -0.006614 0.000755 -0.001191
18.84537 4.36592 5.83540 -0.004038 -0.000292 -0.007532
-----------------------------------------------------------------------------------
total drift: 0.000208 -0.010850 -0.002773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5135133269 eV
energy without entropy= -383.5634864678 energy(sigma->0) = -383.53017104
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.905
10 0.679 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.960
13 0.672 0.960 0.318 1.950
14 0.673 0.966 0.274 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.193 0.006 3.173
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 729.695
User time (sec): 657.249
System time (sec): 72.445
Elapsed time (sec): 731.698
Maximum memory used (kb): 1304468.
Average memory used (kb): N/A
Minor page faults: 388474
Major page faults: 0
Voluntary context switches: 13169