./iterations/neb0_image01_iter25_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 2024.09.29 03:24:54
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 0.203 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- 60 1.10 58 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 1.68 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- 66 1.49 65 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 1.68
20 0.121 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 0.712 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- 70 1.02 69 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 0.424 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 0.493 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 0.303- 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)
0.202527550 0.529208010 0.305633810
0.254465560 0.398987450 0.256848320
0.124259810 0.457974860 0.206919880
0.657680000 0.636692060 0.507010780
0.561068180 0.578915730 0.508245790
0.607731730 0.773784020 0.506872690
0.256429410 0.492158760 0.263796270
0.155823710 0.537655530 0.224654110
0.347916490 0.541367830 0.339876380
0.437106570 0.476925970 0.340726210
0.362289110 0.424288040 0.464311810
0.618202290 0.572819400 0.459165110
0.655318360 0.723328400 0.462107510
0.648544040 0.420223840 0.455570110
0.583598300 0.318837930 0.385115160
0.578501720 0.364632270 0.580111440
0.269011970 0.525247480 0.165977130
0.296461580 0.512351680 0.334681100
0.180306880 0.563405170 0.130319050
0.120508450 0.598791280 0.251723890
0.615969440 0.581060000 0.349496790
0.637985130 0.498090580 0.483499580
0.651220500 0.712470810 0.351617660
0.702888160 0.764797140 0.477767330
0.382682240 0.478525500 0.381598340
0.333113550 0.462048020 0.549704070
0.459111680 0.556638290 0.346963490
0.603173060 0.368042260 0.473629560
0.613672330 0.383414370 0.667091110
0.618619270 0.256128590 0.347785670
0.190886540 0.500594020 0.364077830
0.210370420 0.580054270 0.329751760
0.243509550 0.545443340 0.135217970
0.249308950 0.375970160 0.322672800
0.286187510 0.379943440 0.230092250
0.227685310 0.381924870 0.212148750
0.097745580 0.464197440 0.156862780
0.108718390 0.440264250 0.269116440
0.146652960 0.418142730 0.183312070
0.161811410 0.586618530 0.087203300
0.092093660 0.586400940 0.277704380
0.364318080 0.561422730 0.250016660
0.346760790 0.600239430 0.400948420
0.461081560 0.424430840 0.393242570
0.439186800 0.459592900 0.243926790
0.330813830 0.375146000 0.424014840
0.401751480 0.390020450 0.503576180
0.301502170 0.478526110 0.538742560
0.349097060 0.492500840 0.593690840
0.481952760 0.571582920 0.300869260
0.464961940 0.578831760 0.406832220
0.653583860 0.638214020 0.580105410
0.691756170 0.617969860 0.494527140
0.628220710 0.623428830 0.327608800
0.561168810 0.569016580 0.580403480
0.538986600 0.541968180 0.476467090
0.546610690 0.628859950 0.497345940
0.606978760 0.824201180 0.477489500
0.609806090 0.779289940 0.579817190
0.575659850 0.749622970 0.491731230
0.659106640 0.749946290 0.313688250
0.703273290 0.799742280 0.522494490
0.660047780 0.415132320 0.358813480
0.687712400 0.399774440 0.510370400
0.541818550 0.286844430 0.417959860
0.575442420 0.361651740 0.305508150
0.541260130 0.413963020 0.586329710
0.561340800 0.295175480 0.591767890
0.620260820 0.432036330 0.681920400
0.640716330 0.354378120 0.680195610
0.643203090 0.267160140 0.303472510
0.628140210 0.218267650 0.388950800
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)
0.20252755 0.52920801 0.30563381
0.25446556 0.39898745 0.25684832
0.12425981 0.45797486 0.20691988
0.65768000 0.63669206 0.50701078
0.56106818 0.57891573 0.50824579
0.60773173 0.77378402 0.50687269
0.25642941 0.49215876 0.26379627
0.15582371 0.53765553 0.22465411
0.34791649 0.54136783 0.33987638
0.43710657 0.47692597 0.34072621
0.36228911 0.42428804 0.46431181
0.61820229 0.57281940 0.45916511
0.65531836 0.72332840 0.46210751
0.64854404 0.42022384 0.45557011
0.58359830 0.31883793 0.38511516
0.57850172 0.36463227 0.58011144
0.26901197 0.52524748 0.16597713
0.29646158 0.51235168 0.33468110
0.18030688 0.56340517 0.13031905
0.12050845 0.59879128 0.25172389
0.61596944 0.58106000 0.34949679
0.63798513 0.49809058 0.48349958
0.65122050 0.71247081 0.35161766
0.70288816 0.76479714 0.47776733
0.38268224 0.47852550 0.38159834
0.33311355 0.46204802 0.54970407
0.45911168 0.55663829 0.34696349
0.60317306 0.36804226 0.47362956
0.61367233 0.38341437 0.66709111
0.61861927 0.25612859 0.34778567
0.19088654 0.50059402 0.36407783
0.21037042 0.58005427 0.32975176
0.24350955 0.54544334 0.13521797
0.24930895 0.37597016 0.32267280
0.28618751 0.37994344 0.23009225
0.22768531 0.38192487 0.21214875
0.09774558 0.46419744 0.15686278
0.10871839 0.44026425 0.26911644
0.14665296 0.41814273 0.18331207
0.16181141 0.58661853 0.08720330
0.09209366 0.58640094 0.27770438
0.36431808 0.56142273 0.25001666
0.34676079 0.60023943 0.40094842
0.46108156 0.42443084 0.39324257
0.43918680 0.45959290 0.24392679
0.33081383 0.37514600 0.42401484
0.40175148 0.39002045 0.50357618
0.30150217 0.47852611 0.53874256
0.34909706 0.49250084 0.59369084
0.48195276 0.57158292 0.30086926
0.46496194 0.57883176 0.40683222
0.65358386 0.63821402 0.58010541
0.69175617 0.61796986 0.49452714
0.62822071 0.62342883 0.32760880
0.56116881 0.56901658 0.58040348
0.53898660 0.54196818 0.47646709
0.54661069 0.62885995 0.49734594
0.60697876 0.82420118 0.47748950
0.60980609 0.77928994 0.57981719
0.57565985 0.74962297 0.49173123
0.65910664 0.74994629 0.31368825
0.70327329 0.79974228 0.52249449
0.66004778 0.41513232 0.35881348
0.68771240 0.39977444 0.51037040
0.54181855 0.28684443 0.41795986
0.57544242 0.36165174 0.30550815
0.54126013 0.41396302 0.58632971
0.56134080 0.29517548 0.59176789
0.62026082 0.43203633 0.68192040
0.64071633 0.35437812 0.68019561
0.64320309 0.26716014 0.30347251
0.62814021 0.21826765 0.38895080
position of ions in cartesian coordinates (Angst):
6.07582650 10.58416020 4.58450715
7.63396680 7.97974900 3.85272480
3.72779430 9.15949720 3.10379820
19.73040000 12.73384120 7.60516170
16.83204540 11.57831460 7.62368685
18.23195190 15.47568040 7.60309035
7.69288230 9.84317520 3.95694405
4.67471130 10.75311060 3.36981165
10.43749470 10.82735660 5.09814570
13.11319710 9.53851940 5.11089315
10.86867330 8.48576080 6.96467715
18.54606870 11.45638800 6.88747665
19.65955080 14.46656800 6.93161265
19.45632120 8.40447680 6.83355165
17.50794900 6.37675860 5.77672740
17.35505160 7.29264540 8.70167160
8.07035910 10.50494960 2.48965695
8.89384740 10.24703360 5.02021650
5.40920640 11.26810340 1.95478575
3.61525350 11.97582560 3.77585835
18.47908320 11.62120000 5.24245185
19.13955390 9.96181160 7.25249370
19.53661500 14.24941620 5.27426490
21.08664480 15.29594280 7.16650995
11.48046720 9.57051000 5.72397510
9.99340650 9.24096040 8.24556105
13.77335040 11.13276580 5.20445235
18.09519180 7.36084520 7.10444340
18.41016990 7.66828740 10.00636665
18.55857810 5.12257180 5.21678505
5.72659620 10.01188040 5.46116745
6.31111260 11.60108540 4.94627640
7.30528650 10.90886680 2.02826955
7.47926850 7.51940320 4.84009200
8.58562530 7.59886880 3.45138375
6.83055930 7.63849740 3.18223125
2.93236740 9.28394880 2.35294170
3.26155170 8.80528500 4.03674660
4.39958880 8.36285460 2.74968105
4.85434230 11.73237060 1.30804950
2.76280980 11.72801880 4.16556570
10.92954240 11.22845460 3.75024990
10.40282370 12.00478860 6.01422630
13.83244680 8.48861680 5.89863855
13.17560400 9.19185800 3.65890185
9.92441490 7.50292000 6.36022260
12.05254440 7.80040900 7.55364270
9.04506510 9.57052220 8.08113840
10.47291180 9.85001680 8.90536260
14.45858280 11.43165840 4.51303890
13.94885820 11.57663520 6.10248330
19.60751580 12.76428040 8.70158115
20.75268510 12.35939720 7.41790710
18.84662130 12.46857660 4.91413200
16.83506430 11.38033160 8.70605220
16.16959800 10.83936360 7.14700635
16.39832070 12.57719900 7.46018910
18.20936280 16.48402360 7.16234250
18.29418270 15.58579880 8.69725785
17.26979550 14.99245940 7.37596845
19.77319920 14.99892580 4.70532375
21.09819870 15.99484560 7.83741735
19.80143340 8.30264640 5.38220220
20.63137200 7.99548880 7.65555600
16.25455650 5.73688860 6.26939790
17.26327260 7.23303480 4.58262225
16.23780390 8.27926040 8.79494565
16.84022400 5.90350960 8.87651835
18.60782460 8.64072660 10.22880600
19.22148990 7.08756240 10.20293415
19.29609270 5.34320280 4.55208765
18.84420630 4.36535300 5.83426200
--------------------------------------------------------------------------------------------------------
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 2378
Maximum index for augmentation-charges 1421 (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) : 0.1447237E+04 (-0.4419331E+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 = 13800.02306399
-Hartree energ DENC = -19318.71551151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72132646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02367059
eigenvalues EBANDS = -1103.66535905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.23714267 eV
energy without entropy = 1447.21347207 energy(sigma->0) = 1447.22925247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223100E+04 (-0.1145956E+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 = 13800.02306399
-Hartree energ DENC = -19318.71551151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72132646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03564228
eigenvalues EBANDS = -2326.77756830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.13690510 eV
energy without entropy = 224.10126282 energy(sigma->0) = 224.12502434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872239E+03 (-0.5837876E+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 = 13800.02306399
-Hartree energ DENC = -19318.71551151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72132646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03434434
eigenvalues EBANDS = -2914.00019661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08702115 eV
energy without entropy = -363.12136549 energy(sigma->0) = -363.09846926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042945E+02 (-0.7015414E+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 = 13800.02306399
-Hartree energ DENC = -19318.71551151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72132646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03920416
eigenvalues EBANDS = -2984.43450717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51647188 eV
energy without entropy = -433.55567604 energy(sigma->0) = -433.52953994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572272E+01 (-0.1569776E+01)
number of electron 184.0000059 magnetization
augmentation part 8.2865327 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44211E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -19318.71551151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72132646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03939008
eigenvalues EBANDS = -2986.00696543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08874423 eV
energy without entropy = -435.12813430 energy(sigma->0) = -435.10187425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598607E+02 (-0.1480759E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3925199 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -19747.52949694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03641161
PAW double counting = 10121.37497018 -9975.88360751
entropy T*S EENTRO = 0.04840779
eigenvalues EBANDS = -2531.41412766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10267294 eV
energy without entropy = -389.15108073 energy(sigma->0) = -389.11880887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472442E+01 (-0.1355439E+01)
number of electron 184.0000041 magnetization
augmentation part 6.0997498 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -19890.35022763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25592712
PAW double counting = 15013.95270938 -14869.18162157
entropy T*S EENTRO = 0.02790154
eigenvalues EBANDS = -2392.59968926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63023083 eV
energy without entropy = -385.65813237 energy(sigma->0) = -385.63953134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477625E+01 (-0.2123315E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1964140 magnetization
Broyden mixing:
rms(total) = 0.43303E+00 rms(broyden)= 0.43295E+00
rms(prec ) = 0.45263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.2739 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -19963.46700540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24410033
PAW double counting = 17228.74568622 -17084.18421991
entropy T*S EENTRO = 0.03976816
eigenvalues EBANDS = -2321.79570497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15260599 eV
energy without entropy = -384.19237415 energy(sigma->0) = -384.16586204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5421930E+00 (-0.1740452E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1678933 magnetization
Broyden mixing:
rms(total) = 0.13700E+00 rms(broyden)= 0.13684E+00
rms(prec ) = 0.15552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.2904 1.0817 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20046.30678712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45374887
PAW double counting = 18915.38092078 -18771.12881400
entropy T*S EENTRO = 0.02333226
eigenvalues EBANDS = -2242.29758335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61041297 eV
energy without entropy = -383.63374523 energy(sigma->0) = -383.61819039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7086480E-01 (-0.2746595E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1600369 magnetization
Broyden mixing:
rms(total) = 0.10438E+00 rms(broyden)= 0.10420E+00
rms(prec ) = 0.12126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
2.3085 1.0845 1.0377 0.7645 0.7645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20062.48571308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87268426
PAW double counting = 18975.16469376 -18830.88198513
entropy T*S EENTRO = 0.03460544
eigenvalues EBANDS = -2226.50860300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53954817 eV
energy without entropy = -383.57415361 energy(sigma->0) = -383.55108332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1969413E-01 (-0.2908535E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1553185 magnetization
Broyden mixing:
rms(total) = 0.99386E-01 rms(broyden)= 0.99190E-01
rms(prec ) = 0.11688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
2.2452 1.3263 1.0936 1.0936 0.9091 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20071.58041519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08120311
PAW double counting = 18998.26840937 -18853.96130933
entropy T*S EENTRO = 0.03926887
eigenvalues EBANDS = -2217.63178046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51985404 eV
energy without entropy = -383.55912292 energy(sigma->0) = -383.53294367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2626631E-01 (-0.2294274E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1591124 magnetization
Broyden mixing:
rms(total) = 0.92663E-01 rms(broyden)= 0.92391E-01
rms(prec ) = 0.10619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
2.0998 1.8330 1.0619 1.0619 0.7349 0.7349 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20086.00390291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30204486
PAW double counting = 18979.85528744 -18835.49064983
entropy T*S EENTRO = 0.04562486
eigenvalues EBANDS = -2203.46676175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49358773 eV
energy without entropy = -383.53921259 energy(sigma->0) = -383.50879602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1685980E-01 (-0.1814851E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1541588 magnetization
Broyden mixing:
rms(total) = 0.67097E-01 rms(broyden)= 0.66800E-01
rms(prec ) = 0.79866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.1385 2.1385 1.0953 1.0953 0.7538 0.7538 0.4394 0.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20095.61386904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48268190
PAW double counting = 18973.20663780 -18828.82016692
entropy T*S EENTRO = 0.04566401
eigenvalues EBANDS = -2194.04244527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47672793 eV
energy without entropy = -383.52239195 energy(sigma->0) = -383.49194927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1227415E-01 (-0.2064548E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1524928 magnetization
Broyden mixing:
rms(total) = 0.31745E-01 rms(broyden)= 0.31549E-01
rms(prec ) = 0.42765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
2.6327 2.6327 1.1010 1.1010 0.8923 0.8923 0.8698 0.4005 0.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20108.02053120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69038621
PAW double counting = 18967.19084956 -18822.77660919
entropy T*S EENTRO = 0.04383801
eigenvalues EBANDS = -2181.85715675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46445378 eV
energy without entropy = -383.50829179 energy(sigma->0) = -383.47906645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2480175E-02 (-0.1322894E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1502994 magnetization
Broyden mixing:
rms(total) = 0.18906E-01 rms(broyden)= 0.18869E-01
rms(prec ) = 0.26352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
2.9342 2.6087 1.1443 1.1443 1.0779 0.9240 0.9240 0.6056 0.4133 0.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20126.86009733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96476376
PAW double counting = 18943.08413296 -18798.63258477
entropy T*S EENTRO = 0.04522755
eigenvalues EBANDS = -2163.32818536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46197360 eV
energy without entropy = -383.50720115 energy(sigma->0) = -383.47704945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6123407E-02 (-0.6114937E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1487444 magnetization
Broyden mixing:
rms(total) = 0.19408E-01 rms(broyden)= 0.19395E-01
rms(prec ) = 0.24688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
3.4046 2.5506 1.1970 1.1970 0.9996 0.9996 0.9782 0.7483 0.7483 0.4051
0.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20134.39308004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04325482
PAW double counting = 18929.30298960 -18784.84586939
entropy T*S EENTRO = 0.04749094
eigenvalues EBANDS = -2155.88765252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46809701 eV
energy without entropy = -383.51558795 energy(sigma->0) = -383.48392732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7933802E-02 (-0.2958374E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1484215 magnetization
Broyden mixing:
rms(total) = 0.17000E-01 rms(broyden)= 0.16940E-01
rms(prec ) = 0.20749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
3.6206 2.5240 1.2529 1.2529 1.1812 1.0218 1.0218 0.7366 0.7366 0.6344
0.4093 0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20141.75675151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09423296
PAW double counting = 18911.31987839 -18766.85413159
entropy T*S EENTRO = 0.05015834
eigenvalues EBANDS = -2148.59418699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47603081 eV
energy without entropy = -383.52618915 energy(sigma->0) = -383.49275026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6141827E-02 (-0.2771899E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1478696 magnetization
Broyden mixing:
rms(total) = 0.11981E-01 rms(broyden)= 0.11964E-01
rms(prec ) = 0.14982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
3.7935 2.5679 1.7677 1.3313 1.0849 1.0849 0.9981 0.9981 0.8206 0.8206
0.6005 0.4083 0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20145.70773104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12137637
PAW double counting = 18908.92631157 -18764.46112024
entropy T*S EENTRO = 0.05083454
eigenvalues EBANDS = -2144.67661343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48217264 eV
energy without entropy = -383.53300717 energy(sigma->0) = -383.49911748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8659725E-02 (-0.3586286E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1479800 magnetization
Broyden mixing:
rms(total) = 0.15161E-01 rms(broyden)= 0.15127E-01
rms(prec ) = 0.16922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
4.0016 2.4906 1.7714 0.8140 0.8140 1.1480 1.1480 0.9955 0.9955 0.8468
0.8468 0.6320 0.4085 0.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20149.39432751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13193953
PAW double counting = 18909.69761847 -18765.23258260
entropy T*S EENTRO = 0.04930321
eigenvalues EBANDS = -2141.00755305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49083236 eV
energy without entropy = -383.54013557 energy(sigma->0) = -383.50726677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3370779E-03 (-0.3182886E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1482684 magnetization
Broyden mixing:
rms(total) = 0.92068E-02 rms(broyden)= 0.91706E-02
rms(prec ) = 0.11201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
4.5954 2.4560 2.4560 0.9966 0.9966 1.1121 1.1121 1.1140 0.8430 0.8430
0.7920 0.7920 0.4079 0.4079 0.4371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20150.01674303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14171801
PAW double counting = 18908.44740420 -18763.98130932
entropy T*S EENTRO = 0.05050661
eigenvalues EBANDS = -2140.39684133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49049528 eV
energy without entropy = -383.54100189 energy(sigma->0) = -383.50733082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7090389E-02 (-0.6343873E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1479077 magnetization
Broyden mixing:
rms(total) = 0.83366E-02 rms(broyden)= 0.83319E-02
rms(prec ) = 0.96162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
5.2745 2.6612 2.3475 1.2555 1.2555 1.3466 0.7932 0.7932 1.0008 1.0008
0.8800 0.8800 0.6426 0.4085 0.4085 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20153.18089364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15382315
PAW double counting = 18910.51485752 -18766.04900023
entropy T*S EENTRO = 0.05017616
eigenvalues EBANDS = -2137.25131820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49758567 eV
energy without entropy = -383.54776183 energy(sigma->0) = -383.51431106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4710700E-02 (-0.6355775E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1478936 magnetization
Broyden mixing:
rms(total) = 0.47409E-02 rms(broyden)= 0.47061E-02
rms(prec ) = 0.56187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
5.7309 2.7690 2.3471 1.3618 1.3618 1.3593 1.0545 1.0545 0.8242 0.8242
0.8635 0.8635 0.4085 0.4085 0.5994 0.5994 0.5101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20154.61604011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15222594
PAW double counting = 18910.44651904 -18765.97963955
entropy T*S EENTRO = 0.04987896
eigenvalues EBANDS = -2135.82001024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50229637 eV
energy without entropy = -383.55217533 energy(sigma->0) = -383.51892269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3687033E-02 (-0.2154397E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1477171 magnetization
Broyden mixing:
rms(total) = 0.43659E-02 rms(broyden)= 0.43621E-02
rms(prec ) = 0.49610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
6.2836 3.0113 2.5183 1.7735 1.2205 1.2205 1.2008 1.2008 0.7890 0.7890
0.9001 0.9001 0.9637 0.4086 0.4086 0.6382 0.6382 0.5217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20155.46604042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15030347
PAW double counting = 18912.32589892 -18767.85892820
entropy T*S EENTRO = 0.04983281
eigenvalues EBANDS = -2134.97181958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50598341 eV
energy without entropy = -383.55581621 energy(sigma->0) = -383.52259434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3777028E-02 (-0.2173261E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1478162 magnetization
Broyden mixing:
rms(total) = 0.39973E-02 rms(broyden)= 0.39843E-02
rms(prec ) = 0.44344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
7.1302 3.3566 2.2367 2.2367 1.2739 1.2739 1.2589 1.0585 1.0585 0.7813
0.7813 0.8785 0.8785 0.6700 0.6700 0.6667 0.4086 0.4086 0.5124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20156.15009026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14687157
PAW double counting = 18916.19620381 -18771.72861658
entropy T*S EENTRO = 0.04984590
eigenvalues EBANDS = -2134.28874446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50976043 eV
energy without entropy = -383.55960633 energy(sigma->0) = -383.52637573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1451469E-02 (-0.7671724E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1478196 magnetization
Broyden mixing:
rms(total) = 0.27105E-02 rms(broyden)= 0.27067E-02
rms(prec ) = 0.30079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
7.4888 3.4181 2.2468 2.2468 1.3152 1.3152 1.2816 1.1323 0.8247 0.8247
1.0129 0.8130 0.8130 0.8379 0.8379 0.6658 0.6658 0.4086 0.4086 0.5058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20156.44810300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14389490
PAW double counting = 18915.81131793 -18771.34308434
entropy T*S EENTRO = 0.04984144
eigenvalues EBANDS = -2133.98984843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51121190 eV
energy without entropy = -383.56105335 energy(sigma->0) = -383.52782572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8161949E-03 (-0.5312418E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1477871 magnetization
Broyden mixing:
rms(total) = 0.12470E-02 rms(broyden)= 0.12404E-02
rms(prec ) = 0.14486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
7.5665 3.7606 2.3434 2.3434 1.3899 1.3899 1.3105 1.1207 1.1207 0.8172
0.8172 0.9389 0.9389 0.8590 0.8590 0.7109 0.7109 0.6945 0.4086 0.4086
0.5081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20156.54725128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14253649
PAW double counting = 18915.08024851 -18770.61173512
entropy T*S EENTRO = 0.05000525
eigenvalues EBANDS = -2133.89060153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51202810 eV
energy without entropy = -383.56203335 energy(sigma->0) = -383.52869651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1062383E-02 (-0.6036026E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1477081 magnetization
Broyden mixing:
rms(total) = 0.16538E-02 rms(broyden)= 0.16503E-02
rms(prec ) = 0.18055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
7.8462 4.2740 2.4690 2.4690 2.2158 1.2456 1.2456 0.8348 0.8348 1.1652
1.0764 1.0764 0.8982 0.8982 0.7793 0.7793 0.7109 0.6884 0.6884 0.4086
0.4086 0.5076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20156.58270648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14054978
PAW double counting = 18915.52797769 -18771.05965478
entropy T*S EENTRO = 0.05007130
eigenvalues EBANDS = -2133.85409758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51309048 eV
energy without entropy = -383.56316178 energy(sigma->0) = -383.52978091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5176696E-03 (-0.2554693E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1476383 magnetization
Broyden mixing:
rms(total) = 0.10657E-02 rms(broyden)= 0.10631E-02
rms(prec ) = 0.11653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
8.1358 4.8097 2.5089 2.5089 1.9202 1.3919 1.2964 1.2964 0.8426 0.8426
1.0153 1.0153 0.8315 0.8315 1.0164 0.9514 0.7958 0.7958 0.4086 0.4086
0.6808 0.6808 0.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20156.63747332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13974865
PAW double counting = 18915.32954883 -18770.86133709
entropy T*S EENTRO = 0.05001035
eigenvalues EBANDS = -2133.79887516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51360815 eV
energy without entropy = -383.56361851 energy(sigma->0) = -383.53027827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1946974E-03 (-0.1246818E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1476691 magnetization
Broyden mixing:
rms(total) = 0.47550E-03 rms(broyden)= 0.47001E-03
rms(prec ) = 0.52996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
8.1417 5.0141 2.5917 2.5917 1.8206 1.8206 1.3673 1.3673 1.0124 1.0124
0.8413 0.8413 1.0573 0.8209 0.8209 0.8441 0.8441 0.4086 0.4086 0.8260
0.7879 0.7013 0.7013 0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20156.65980737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13924758
PAW double counting = 18915.32996059 -18770.86173908
entropy T*S EENTRO = 0.04997567
eigenvalues EBANDS = -2133.77620984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51380285 eV
energy without entropy = -383.56377852 energy(sigma->0) = -383.53046140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1177063E-03 (-0.5172297E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1476864 magnetization
Broyden mixing:
rms(total) = 0.23937E-03 rms(broyden)= 0.23851E-03
rms(prec ) = 0.28614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5813
8.3846 5.2513 2.9481 2.6634 2.1463 2.1463 1.2591 1.2591 0.8418 0.8418
1.0137 1.0137 0.8115 0.8115 1.0256 1.0256 0.4086 0.4086 0.8559 0.8559
0.8123 0.8123 0.7142 0.7142 0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20156.68723985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13933439
PAW double counting = 18915.03991537 -18770.57179480
entropy T*S EENTRO = 0.05000659
eigenvalues EBANDS = -2133.74891185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51392055 eV
energy without entropy = -383.56392715 energy(sigma->0) = -383.53058942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9720591E-04 (-0.3400547E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1476971 magnetization
Broyden mixing:
rms(total) = 0.21584E-03 rms(broyden)= 0.21574E-03
rms(prec ) = 0.24083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
8.4614 5.7636 3.1860 2.2501 2.2501 1.7403 1.4760 1.4760 1.1729 1.1729
1.0076 1.0076 0.8411 0.8411 0.9833 0.9833 0.7951 0.7951 0.4086 0.4086
0.8241 0.8241 0.7625 0.6988 0.6988 0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20156.71232809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13941811
PAW double counting = 18914.79858731 -18770.33046326
entropy T*S EENTRO = 0.04999501
eigenvalues EBANDS = -2133.72399643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51401776 eV
energy without entropy = -383.56401277 energy(sigma->0) = -383.53068276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3081476E-04 (-0.1373836E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1476966 magnetization
Broyden mixing:
rms(total) = 0.15534E-03 rms(broyden)= 0.15507E-03
rms(prec ) = 0.17229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
8.5280 5.9344 3.2487 2.2229 2.2229 2.1306 2.1306 1.2538 1.2538 1.1191
1.1191 1.0532 1.0532 0.8408 0.8408 1.0596 0.7967 0.7967 0.4086 0.4086
0.8177 0.8177 0.7360 0.7360 0.7091 0.7091 0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20156.71613896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13945806
PAW double counting = 18914.94406182 -18770.47590094
entropy T*S EENTRO = 0.04998803
eigenvalues EBANDS = -2133.72028616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51404858 eV
energy without entropy = -383.56403660 energy(sigma->0) = -383.53071125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2919264E-04 (-0.1298847E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1476948 magnetization
Broyden mixing:
rms(total) = 0.20992E-03 rms(broyden)= 0.20959E-03
rms(prec ) = 0.23073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
8.7112 6.1364 3.5061 2.5340 2.4960 2.4960 1.4839 1.4839 1.1744 1.1744
0.8416 0.8416 1.0094 1.0094 1.0790 1.0790 0.8027 0.8027 0.9757 0.8681
0.8681 0.4086 0.4086 0.7318 0.7318 0.7204 0.7204 0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20156.72162859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13950400
PAW double counting = 18915.05089009 -18770.58268921
entropy T*S EENTRO = 0.04999637
eigenvalues EBANDS = -2133.71492001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51407777 eV
energy without entropy = -383.56407413 energy(sigma->0) = -383.53074322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1091144E-04 (-0.5647012E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1476944 magnetization
Broyden mixing:
rms(total) = 0.14995E-03 rms(broyden)= 0.14985E-03
rms(prec ) = 0.16802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
8.7797 6.3737 3.8066 2.5288 2.5288 2.4660 1.5037 1.5037 1.1837 1.1837
1.3048 1.0796 1.0796 0.8412 0.8412 1.1405 0.7983 0.7983 1.0548 0.8970
0.8970 0.4086 0.4086 0.8000 0.8000 0.7709 0.7048 0.7048 0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20156.72550048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13945262
PAW double counting = 18914.99290456 -18770.52473048
entropy T*S EENTRO = 0.04999859
eigenvalues EBANDS = -2133.71098307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51408868 eV
energy without entropy = -383.56408727 energy(sigma->0) = -383.53075488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9062176E-05 (-0.5957448E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1476944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.02306399
-Hartree energ DENC = -20156.72870058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13946771
PAW double counting = 18914.98705025 -18770.51888655
entropy T*S EENTRO = 0.04999100
eigenvalues EBANDS = -2133.70778915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51409774 eV
energy without entropy = -383.56408874 energy(sigma->0) = -383.53076141
--------------------------------------------------------------------------------------------------------
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 -57.5913 2 -57.4302 3 -57.9725 4 -57.6496 5 -57.5668
6 -58.0265 7 -93.0744 8 -93.5276 9 -93.0590 10 -92.7946
11 -92.7817 12 -93.1769 13 -93.5774 14 -93.1390 15 -92.8335
16 -92.8009 17 -79.3762 18 -79.7191 19 -80.4379 20 -80.2502
21 -79.4976 22 -79.8100 23 -80.5016 24 -80.2966 25 -71.9839
26 -72.2367 27 -72.2556 28 -71.9483 29 -72.1621 30 -72.3425
31 -41.7081 32 -41.6144 33 -43.4180 34 -41.2265 35 -41.1818
36 -41.2864 37 -41.7693 38 -41.8041 39 -41.7401 40 -44.7581
41 -44.6880 42 -39.7619 43 -39.7328 44 -39.6970 45 -39.7704
46 -39.7290 47 -39.8121 48 -42.9305 49 -42.9432 50 -42.9170
51 -42.9739 52 -41.7656 53 -41.6784 54 -43.5378 55 -41.3709
56 -41.3065 57 -41.4450 58 -41.8229 59 -41.8516 60 -41.7987
61 -44.8242 62 -44.7420 63 -39.9202 64 -39.8498 65 -39.8563
66 -39.8369 67 -39.7488 68 -39.8073 69 -42.9163 70 -42.9261
71 -43.0500 72 -43.0596
E-fermi : -5.1936 XC(G=0): -1.0388 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0644 2.00000
2 -25.0117 2.00000
3 -24.5144 2.00000
4 -24.4547 2.00000
5 -24.1530 2.00000
6 -24.0687 2.00000
7 -23.6441 2.00000
8 -23.5367 2.00000
9 -20.5263 2.00000
10 -20.5119 2.00000
11 -20.3423 2.00000
12 -20.3251 2.00000
13 -19.5575 2.00000
14 -19.5423 2.00000
15 -17.2963 2.00000
16 -17.2338 2.00000
17 -16.7992 2.00000
18 -16.7062 2.00000
19 -16.3917 2.00000
20 -16.2822 2.00000
21 -13.7142 2.00000
22 -13.5975 2.00000
23 -13.3722 2.00000
24 -13.2357 2.00000
25 -12.8125 2.00000
26 -12.7709 2.00000
27 -12.5636 2.00000
28 -12.5168 2.00000
29 -12.2683 2.00000
30 -12.1426 2.00000
31 -11.7060 2.00000
32 -11.6300 2.00000
33 -11.4547 2.00000
34 -11.3606 2.00000
35 -11.3183 2.00000
36 -11.3116 2.00000
37 -10.5639 2.00000
38 -10.5215 2.00000
39 -10.2446 2.00000
40 -10.1814 2.00000
41 -10.0077 2.00000
42 -9.9305 2.00000
43 -9.8544 2.00000
44 -9.7896 2.00000
45 -9.6605 2.00000
46 -9.6304 2.00000
47 -9.5592 2.00000
48 -9.4865 2.00000
49 -9.4582 2.00000
50 -9.3900 2.00000
51 -9.2723 2.00000
52 -9.1704 2.00000
53 -9.1598 2.00000
54 -9.0991 2.00000
55 -9.0860 2.00000
56 -8.9518 2.00000
57 -8.8005 2.00000
58 -8.7269 2.00000
59 -8.6493 2.00000
60 -8.6363 2.00000
61 -8.4758 2.00000
62 -8.4509 2.00000
63 -8.2267 2.00000
64 -8.1975 2.00000
65 -8.1038 2.00000
66 -8.0786 2.00000
67 -7.9331 2.00000
68 -7.9288 2.00000
69 -7.8580 2.00000
70 -7.7971 2.00000
71 -7.5346 2.00000
72 -7.4718 2.00000
73 -7.4303 2.00000
74 -7.3556 2.00000
75 -7.1990 2.00000
76 -7.1034 2.00000
77 -7.0776 2.00000
78 -7.0458 2.00000
79 -6.8770 2.00000
80 -6.8606 2.00000
81 -6.7682 2.00000
82 -6.7361 2.00000
83 -6.7067 2.00000
84 -6.5725 2.00000
85 -6.0999 2.00000
86 -6.0444 2.00000
87 -5.9610 2.00000
88 -5.9004 2.00001
89 -5.4031 2.05881
90 -5.4011 2.05720
91 -5.3511 1.97370
92 -5.3309 1.91029
93 -0.8346 -0.00000
94 -0.7696 -0.00000
95 -0.3733 -0.00000
96 -0.3476 -0.00000
97 -0.2081 -0.00000
98 -0.1102 -0.00000
99 -0.0661 -0.00000
100 -0.0436 -0.00000
101 0.1391 0.00000
102 0.2366 0.00000
103 0.2837 0.00000
104 0.3336 0.00000
105 0.3714 0.00000
106 0.4076 0.00000
107 0.5093 0.00000
108 0.5215 0.00000
109 0.5406 0.00000
110 0.5975 0.00000
111 0.6347 0.00000
112 0.6602 0.00000
113 0.6718 0.00000
114 0.6972 0.00000
115 0.7506 0.00000
116 0.7583 0.00000
117 0.7993 0.00000
118 0.8158 0.00000
119 0.8286 0.00000
120 0.8436 0.00000
121 0.9050 0.00000
122 0.9156 0.00000
123 0.9244 0.00000
124 1.0299 0.00000
125 1.0487 0.00000
126 1.0805 0.00000
127 1.0980 0.00000
128 1.1126 0.00000
129 1.1411 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 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.013 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 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.101 0.203 -0.038 0.015 0.031 -0.006
-3.071 1.329 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -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 5064.67391 3576.85495 5158.48132 590.75019 -452.68889 1365.87205
Hartree 7062.69682 5704.66166 7389.37347 492.25869 -379.68673 1323.02411
E(xc) -723.80567 -724.02164 -723.84292 0.27795 -0.29886 -0.11409
Local -14119.31736-11270.39771-14514.84690 -1075.07938 810.68796 -2690.71660
n-local -65.32799 -63.01652 -64.65828 0.03846 -0.27086 -1.22633
augment 10.97438 10.20669 10.07309 -0.35791 1.46909 -0.06099
Kinetic 2746.02047 2741.84635 2721.33694 -7.69501 20.73905 3.27370
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3226987 -11.1034775 -11.3205382 0.1929923 -0.0492455 0.0518575
in kB -2.0156635 -1.9766378 -2.0152789 0.0343564 -0.0087667 0.0092317
external PRESSURE = -2.0025267 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
-----------------------------------------------------------------------------------------------
0.933E+02 -.310E+02 -.107E+03 -.922E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.328E+01 -.679E-04 -.700E-05 0.463E-04
0.522E+02 0.182E+03 0.273E+02 -.519E+02 -.179E+03 -.270E+02 -.314E+00 -.303E+01 -.273E+00 -.977E-05 -.802E-04 -.461E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.244E+00 -.926E-05 0.350E-04 0.107E-04
-.123E+03 -.279E+02 -.104E+03 0.120E+03 0.281E+02 0.102E+03 0.267E+01 -.170E+00 0.258E+01 -.839E-05 -.597E-04 -.135E-04
0.882E+02 -.526E+02 -.857E+02 -.853E+02 0.521E+02 0.844E+02 -.286E+01 0.553E+00 0.124E+01 0.114E-03 -.567E-04 0.411E-04
0.563E+02 -.147E+03 -.629E+02 -.541E+02 0.145E+03 0.617E+02 -.221E+01 0.166E+01 0.125E+01 0.597E-04 -.109E-03 0.602E-04
0.785E+02 0.546E+02 -.171E+01 -.807E+02 -.564E+02 0.132E+00 0.218E+01 0.182E+01 0.159E+01 0.710E-04 0.295E-04 0.119E-04
0.112E+03 0.230E+02 -.218E+02 -.112E+03 -.259E+02 0.234E+02 0.156E+00 0.287E+01 -.163E+01 0.296E-04 -.661E-04 0.349E-04
-.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.163E+01 -.245E+01 0.118E+01 -.326E-03 0.114E-03 -.926E-04
-.611E+02 0.938E+02 0.732E+02 0.627E+02 -.948E+02 -.740E+02 -.161E+01 0.101E+01 0.869E+00 0.353E-03 -.105E-03 -.618E-04
0.899E+01 0.161E+03 -.742E+02 -.918E+01 -.164E+03 0.756E+02 0.193E+00 0.217E+01 -.136E+01 0.226E-04 -.286E-03 0.705E-04
-.237E+02 -.477E+02 -.467E+02 0.220E+02 0.505E+02 0.471E+02 0.173E+01 -.278E+01 -.370E+00 0.159E-03 -.258E-03 0.161E-04
-.369E+02 -.868E+02 -.564E+02 0.348E+02 0.863E+02 0.590E+02 0.204E+01 0.410E+00 -.263E+01 -.673E-04 -.139E-03 0.591E-04
-.201E+03 0.101E+03 0.502E+02 0.203E+03 -.103E+03 -.516E+02 -.197E+01 0.219E+01 0.149E+01 -.469E-04 -.281E-04 -.427E-04
0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.960E+02 -.878E+02 0.182E+01 0.334E+00 0.161E+01 0.379E-03 -.313E-03 -.580E-04
0.831E+02 0.107E+03 -.976E+02 -.844E+02 -.107E+03 0.995E+02 0.138E+01 0.196E+00 -.197E+01 0.184E-04 -.540E-04 -.391E-03
-.933E+02 -.650E+02 0.260E+03 0.129E+03 0.623E+02 -.270E+03 -.360E+02 0.271E+01 0.104E+02 0.109E-03 -.525E-04 -.180E-03
0.660E+02 -.554E+02 -.103E+03 -.729E+02 0.525E+02 0.121E+03 0.690E+01 0.296E+01 -.176E+02 -.270E-03 0.188E-05 0.604E-04
0.583E+02 -.111E+03 0.243E+03 -.245E+02 0.102E+03 -.241E+03 -.338E+02 0.886E+01 -.160E+01 -.288E-04 -.724E-04 -.520E-04
0.227E+03 -.228E+03 -.520E+02 -.211E+03 0.261E+03 0.435E+02 -.159E+02 -.332E+02 0.847E+01 -.619E-04 -.117E-03 0.132E-03
-.201E+02 0.264E+02 0.288E+03 0.501E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 0.164E-03 -.159E-03 -.919E-05
-.193E+03 0.454E+02 -.831E+02 0.198E+03 -.435E+02 0.979E+02 -.539E+01 -.185E+01 -.148E+02 0.421E-04 -.267E-03 -.538E-04
-.799E+02 -.115E+03 0.249E+03 0.695E+02 0.825E+02 -.254E+03 0.104E+02 0.329E+02 0.562E+01 0.602E-04 -.909E-04 -.720E-05
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.157E+03 0.461E+01 -.263E+02 0.138E+02 0.235E+02 -.211E-03 -.141E-03 0.915E-04
-.184E+02 0.483E+02 -.602E+01 0.183E+02 -.499E+02 0.639E+01 0.911E-01 0.161E+01 -.378E+00 -.928E-05 -.146E-03 -.452E-04
0.901E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.114E+01 0.153E+02 -.311E+01 -.469E-04 0.342E-04 0.143E-03
-.130E+02 -.120E+03 0.601E+02 -.729E+00 0.121E+03 -.648E+02 0.138E+02 -.181E+00 0.463E+01 0.324E-03 0.551E-04 0.237E-04
-.286E+02 0.124E+03 0.340E+00 0.275E+02 -.124E+03 0.817E-01 0.107E+01 0.613E+00 -.421E+00 0.165E-03 -.222E-03 -.218E-03
-.602E+02 0.766E+02 -.208E+03 0.468E+02 -.819E+02 0.214E+03 0.133E+02 0.531E+01 -.610E+01 0.127E-04 -.224E-04 -.422E-03
-.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.114E+01 0.588E+01 -.576E-05 0.925E-04 0.838E-04
0.428E+02 0.278E+02 -.718E+02 -.444E+02 -.305E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 -.180E-04 0.857E-05 0.149E-04
0.787E+01 -.737E+02 -.427E+02 -.674E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.162E-04 -.658E-05 0.175E-04
0.441E+02 -.465E+02 0.772E+02 -.503E+02 0.498E+02 -.812E+02 0.613E+01 -.336E+01 0.394E+01 0.656E-04 -.351E-04 0.765E-05
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 -.188E-05 -.150E-04 -.146E-04
-.375E+02 0.597E+02 0.336E+02 0.422E+02 -.616E+02 -.356E+02 -.465E+01 0.190E+01 0.196E+01 -.812E-05 -.268E-04 -.143E-04
0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.171E+01 0.327E+01 0.129E-04 -.165E-04 -.839E-05
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.297E-04 0.825E-05 -.265E-04
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.214E-04 0.230E-07 0.401E-04
0.190E+01 0.677E+02 0.277E+02 0.135E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.176E-04 -.178E-04 -.148E-04
0.632E+02 -.603E+02 0.931E+02 -.678E+02 0.644E+02 -.987E+02 0.457E+01 -.403E+01 0.564E+01 -.133E-04 -.862E-06 -.316E-04
0.112E+03 0.333E+00 -.448E+02 -.119E+03 -.220E+01 0.481E+02 0.735E+01 0.187E+01 -.335E+01 -.842E-04 -.300E-04 0.583E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.868E+00 0.286E+01 -.486E-05 0.239E-04 -.470E-04
0.639E+01 -.625E+02 -.269E+02 -.645E+01 0.649E+02 0.288E+02 0.609E-01 -.245E+01 -.189E+01 -.196E-04 0.401E-04 0.180E-04
-.168E+02 0.409E+02 -.857E+01 0.183E+02 -.431E+02 0.102E+02 -.148E+01 0.214E+01 -.159E+01 0.742E-04 -.554E-04 0.134E-04
-.894E+01 0.225E+02 0.551E+02 0.905E+01 -.232E+02 -.581E+02 -.115E+00 0.729E+00 0.299E+01 0.422E-04 -.313E-04 -.418E-04
0.246E+02 0.596E+02 -.144E+01 -.266E+02 -.617E+02 0.191E+00 0.195E+01 0.205E+01 0.125E+01 -.680E-05 -.526E-04 -.155E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.430E-04 -.474E-04 0.150E-04
0.849E+02 -.192E+02 -.259E+02 -.917E+02 0.215E+02 0.247E+02 0.675E+01 -.224E+01 0.112E+01 -.124E-03 0.441E-04 0.346E-05
-.197E+02 -.433E+02 -.780E+02 0.230E+02 0.475E+02 0.827E+02 -.337E+01 -.421E+01 -.473E+01 0.527E-04 0.772E-04 0.982E-04
-.451E+02 -.385E+02 0.669E+02 0.499E+02 0.407E+02 -.718E+02 -.477E+01 -.215E+01 0.493E+01 0.512E-04 0.133E-04 -.196E-04
-.571E+01 -.538E+02 -.598E+02 0.689E+01 0.570E+02 0.662E+02 -.117E+01 -.320E+01 -.634E+01 0.456E-04 0.186E-04 0.263E-04
-.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.545E+00 -.996E-01 -.523E+01 -.429E-05 -.756E-05 -.404E-05
-.926E+02 0.163E+02 -.778E+01 0.975E+02 -.181E+02 0.694E+01 -.489E+01 0.181E+01 0.846E+00 -.210E-04 -.231E-04 -.700E-05
-.348E+02 -.623E+02 0.741E+02 0.377E+02 0.692E+02 -.770E+02 -.296E+01 -.689E+01 0.289E+01 0.774E-05 -.471E-04 0.863E-06
0.163E+02 -.337E+01 -.799E+02 -.163E+02 0.238E+01 0.852E+02 0.367E-01 0.992E+00 -.529E+01 0.175E-04 -.759E-05 0.172E-04
0.465E+02 0.254E+02 0.759E+01 -.497E+02 -.290E+02 -.992E+01 0.326E+01 0.364E+01 0.233E+01 0.374E-04 -.257E-04 0.134E-04
0.424E+02 -.632E+02 -.924E+01 -.446E+02 0.680E+02 0.846E+01 0.214E+01 -.481E+01 0.780E+00 0.203E-04 -.942E-06 0.183E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.167E+00 -.493E+01 0.214E+01 0.915E-05 -.115E-04 0.781E-05
0.471E+01 -.349E+02 -.734E+02 -.448E+01 0.355E+02 0.787E+02 -.232E+00 -.555E+00 -.532E+01 0.922E-05 -.174E-04 0.456E-04
0.626E+02 -.139E+02 -.382E+00 -.674E+02 0.116E+02 -.719E+00 0.474E+01 0.232E+01 0.110E+01 0.221E-05 -.276E-04 0.126E-04
-.346E+02 -.887E+02 0.866E+02 0.366E+02 0.950E+02 -.916E+02 -.202E+01 -.629E+01 0.504E+01 0.155E-04 0.170E-04 -.447E-04
-.367E+02 -.900E+02 -.712E+02 0.370E+02 0.960E+02 0.769E+02 -.347E+00 -.604E+01 -.570E+01 -.195E-04 0.404E-04 0.810E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.723E+00 0.158E+00 0.298E+01 -.777E-05 -.474E-04 0.270E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.844E+00 -.171E+01 -.262E-04 -.216E-04 -.478E-04
0.384E+02 0.423E+02 -.569E+00 -.410E+02 -.436E+02 0.155E+01 0.263E+01 0.134E+01 -.981E+00 0.880E-04 -.629E-05 -.233E-04
0.820E+01 0.471E+00 0.514E+02 -.874E+01 0.132E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 0.609E-04 -.656E-04 0.556E-04
0.395E+02 -.357E+01 -.262E+02 -.418E+02 0.558E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 0.394E-04 -.184E-04 -.409E-04
0.195E+02 0.561E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.390E+00 0.353E-04 0.948E-05 -.794E-04
-.272E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.561E+02 -.133E+01 -.687E+01 -.166E+01 0.262E-04 0.119E-03 -.289E-04
-.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.568E+01 0.414E+01 -.148E+01 0.102E-03 -.703E-04 -.517E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.515E+01 -.153E+01 0.479E+01 -.175E-03 -.322E-04 0.199E-03
-.343E+02 0.828E+02 -.331E+02 0.362E+02 -.882E+02 0.374E+02 -.194E+01 0.539E+01 -.430E+01 -.676E-04 0.225E-03 -.142E-03
-----------------------------------------------------------------------------------------------
0.397E+02 -.587E+02 -.318E+02 0.313E-12 -.398E-12 -.171E-12 -.397E+02 0.587E+02 0.318E+02 0.112E-02 -.261E-02 -.722E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07583 10.58416 4.58451 -0.001790 -0.000580 -0.008707
7.63397 7.97975 3.85272 0.000382 -0.008366 0.000168
3.72779 9.15950 3.10380 0.000914 -0.000198 0.000953
19.73040 12.73384 7.60516 -0.000063 0.008606 0.005457
16.83205 11.57831 7.62369 0.000332 0.000411 -0.003355
18.23195 15.47568 7.60309 0.000020 -0.005934 -0.005291
7.69288 9.84318 3.95694 0.001853 -0.002179 0.003206
4.67471 10.75311 3.36981 0.004445 -0.001213 0.002583
10.43749 10.82736 5.09815 0.003513 0.010139 -0.002378
13.11320 9.53852 5.11089 0.007008 -0.002286 0.004232
10.86867 8.48576 6.96468 -0.001115 -0.003888 0.000058
18.54607 11.45639 6.88748 -0.002334 0.000438 0.001949
19.65955 14.46657 6.93161 -0.000034 -0.002385 -0.003840
19.45632 8.40448 6.83355 -0.002842 -0.006061 0.003222
17.50795 6.37676 5.77673 -0.001418 0.003559 0.002246
17.35505 7.29265 8.70167 0.002379 -0.003549 -0.005146
8.07036 10.50495 2.48966 -0.002842 -0.002926 -0.012427
8.89385 10.24703 5.02022 -0.000623 -0.002094 -0.003447
5.40921 11.26810 1.95479 -0.006522 0.004496 -0.007864
3.61525 11.97583 3.77586 -0.017779 -0.003046 0.012184
18.47908 11.62120 5.24245 -0.005191 -0.009110 0.008626
19.13955 9.96181 7.25249 -0.000235 0.010581 0.002987
19.53662 14.24942 5.27426 0.003425 0.001378 0.005647
21.08664 15.29594 7.16651 0.001899 0.001657 -0.006026
11.48047 9.57051 5.72398 0.003568 0.002004 -0.002069
9.99341 9.24096 8.24556 0.010976 0.002787 0.010113
13.77335 11.13277 5.20445 0.016157 -0.008790 -0.038662
18.09519 7.36085 7.10444 -0.001196 0.000415 0.000796
18.41017 7.66829 10.00637 -0.005535 0.014038 0.005231
18.55858 5.12257 5.21679 -0.009563 -0.011015 0.017124
5.72660 10.01188 5.46117 0.001033 0.002411 0.003484
6.31111 11.60109 4.94628 0.001224 -0.000230 -0.001923
7.30529 10.90887 2.02827 0.004084 -0.005255 0.003576
7.47927 7.51940 4.84009 -0.003098 -0.000576 0.001011
8.58563 7.59887 3.45138 -0.005035 -0.000988 0.000409
6.83056 7.63850 3.18223 -0.001877 -0.003047 -0.001032
2.93237 9.28395 2.35294 0.000032 0.001601 0.000518
3.26155 8.80528 4.03675 -0.002453 0.001690 -0.000832
4.39959 8.36285 2.74968 -0.005145 -0.000195 0.000661
4.85434 11.73237 1.30805 0.002092 -0.001775 0.003881
2.76281 11.72802 4.16557 0.018898 0.001261 -0.007255
10.92954 11.22845 3.75025 0.001629 -0.001261 0.005759
10.40282 12.00479 6.01423 -0.002826 -0.006339 -0.003586
13.83245 8.48862 5.89864 -0.002398 0.000728 -0.003269
13.17560 9.19186 3.65890 -0.000541 0.002687 0.003003
9.92441 7.50292 6.36022 0.001028 -0.001291 -0.003262
12.05254 7.80041 7.55364 0.001414 -0.000406 0.000601
9.04507 9.57052 8.08114 -0.010478 -0.002112 -0.005850
10.47291 9.85002 8.90536 -0.006583 -0.004345 -0.006283
14.45858 11.43166 4.51304 -0.014240 -0.007989 0.017946
13.94886 11.57664 6.10248 0.007360 0.007905 0.020299
19.60752 12.76428 8.70158 0.002060 0.004041 -0.001855
20.75269 12.35940 7.41791 0.002224 0.002399 -0.003049
18.84662 12.46858 4.91413 0.004556 0.004641 0.000042
16.83506 11.38033 8.70605 -0.000616 0.000732 0.002704
16.16960 10.83936 7.14701 0.002653 -0.001200 0.004128
16.39832 12.57720 7.46019 0.000784 -0.003328 -0.000280
18.20936 16.48402 7.16234 -0.002138 0.009249 -0.002322
18.29418 15.58580 8.69726 0.002952 0.001846 -0.002223
17.26980 14.99246 7.37597 -0.002986 0.002063 0.000111
19.77320 14.99893 4.70532 0.004510 -0.000023 -0.001357
21.09820 15.99485 7.83742 -0.001737 0.009936 0.009561
19.80143 8.30265 5.38220 0.002676 0.002139 0.001395
20.63137 7.99549 7.65556 0.001992 -0.000642 0.002848
16.25456 5.73689 6.26940 0.000335 0.004939 0.000846
17.26327 7.23303 4.58262 -0.000455 0.004552 -0.001030
16.23780 8.27926 8.79495 -0.002605 -0.007077 0.001389
16.84022 5.90351 8.87652 0.003332 -0.005117 -0.001041
18.60782 8.64073 10.22881 -0.004335 -0.004129 -0.003172
19.22149 7.08756 10.20293 0.006928 -0.005992 0.002505
19.29609 5.34320 4.55209 0.005596 0.002614 -0.011552
18.84421 4.36535 5.83426 -0.007635 0.008998 -0.013074
-----------------------------------------------------------------------------------
total drift: -0.001003 -0.023237 -0.001196
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5140977416 eV
energy without entropy= -383.5640887413 energy(sigma->0) = -383.53076141
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.176
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 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.959 0.335 1.960
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 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 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
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 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 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 0.164
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 0.155
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 0.153
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): 743.295
User time (sec): 664.530
System time (sec): 78.765
Elapsed time (sec): 742.735
Maximum memory used (kb): 1307272.
Average memory used (kb): N/A
Minor page faults: 408768
Major page faults: 0
Voluntary context switches: 11668