iterations/neb0_image05_iter23_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:59:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.431 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.522 0.383 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.508 0.243 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.507 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.375 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.496 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.330- 41 0.97 8 1.67
21 0.610 0.327 0.494- 54 0.98 12 1.65
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.215 0.385- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72
27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.74 16 1.75 15 1.76
29 0.619 0.611 0.298- 70 1.02 69 1.02 16 1.72
30 0.691 0.624 0.634- 71 1.02 72 1.02 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.390 0.521- 2 1.10
35 0.357 0.413 0.634- 2 1.10
36 0.405 0.442 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.461 0.492 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.290- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.416 0.418- 5 1.10
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.334 0.466- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.621 0.551 0.659- 15 1.49
67 0.558 0.630 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.606- 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)
0.356617010 0.540524830 0.422732980
0.369294250 0.431455980 0.569169780
0.460568260 0.526217350 0.411920110
0.585308800 0.342229910 0.309145180
0.521748640 0.383038520 0.463251300
0.508431050 0.242509950 0.267667880
0.337601870 0.507412030 0.533791980
0.411548770 0.583417570 0.418239250
0.232331160 0.491043600 0.556402430
0.176746110 0.408045060 0.679772770
0.228368040 0.342341400 0.523884910
0.580849310 0.375346210 0.426331240
0.569329630 0.253167140 0.291220400
0.646852570 0.495530130 0.459779540
0.637928950 0.604385060 0.597280130
0.607388420 0.630276000 0.407996900
0.340924040 0.567697260 0.609019760
0.284697580 0.485543330 0.525785460
0.413433080 0.627164080 0.513878560
0.411970990 0.634149210 0.330232220
0.609608520 0.326525990 0.494280560
0.603070510 0.450775830 0.431086140
0.584624140 0.214555990 0.385480440
0.599047390 0.216166890 0.211380990
0.212769830 0.412318990 0.587897040
0.229557100 0.354853050 0.410315450
0.129240770 0.456380760 0.672617680
0.631322880 0.576602180 0.486822900
0.618620300 0.610824740 0.298338020
0.690645550 0.624240630 0.633941280
0.356304540 0.500067060 0.372713590
0.331594970 0.577508820 0.400698750
0.364689960 0.599834630 0.595945740
0.365973300 0.390430660 0.520711610
0.356643770 0.413375310 0.633686890
0.405011930 0.442422080 0.577428500
0.492595310 0.553138190 0.411586980
0.459096040 0.495173080 0.351399600
0.461064190 0.492480870 0.469667760
0.438766940 0.656384600 0.523882230
0.440565020 0.642385820 0.302085490
0.226617630 0.536725610 0.634410290
0.206865130 0.517650210 0.478621550
0.163878560 0.336325280 0.687948580
0.199816220 0.432403810 0.761646620
0.274298780 0.320616120 0.548749170
0.195241580 0.288913440 0.544209460
0.256020250 0.378720650 0.382318490
0.201072960 0.365436050 0.376278360
0.129058120 0.503991130 0.696276440
0.106573960 0.450370750 0.622836690
0.565857020 0.374009240 0.263248610
0.620611410 0.347351590 0.289504940
0.607639510 0.279423130 0.476720820
0.503081740 0.415565880 0.417678020
0.520155660 0.405518690 0.530199200
0.504689800 0.334338460 0.465624120
0.499152740 0.189377930 0.263051720
0.499125530 0.266628510 0.204298430
0.488005390 0.265335690 0.320464760
0.587356930 0.166207170 0.383208970
0.585847690 0.212124570 0.152627930
0.668883450 0.466888160 0.540412570
0.678553840 0.495247280 0.383059440
0.610330540 0.666320670 0.603639730
0.621466420 0.551351770 0.658610450
0.557626590 0.629618390 0.415395600
0.624380230 0.699167750 0.425701210
0.602109100 0.572704880 0.268048880
0.650096500 0.614631140 0.273952270
0.712047370 0.586919160 0.651422100
0.707619750 0.663302400 0.606450510
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)
0.35661701 0.54052483 0.42273298
0.36929425 0.43145598 0.56916978
0.46056826 0.52621735 0.41192011
0.58530880 0.34222991 0.30914518
0.52174864 0.38303852 0.46325130
0.50843105 0.24250995 0.26766788
0.33760187 0.50741203 0.53379198
0.41154877 0.58341757 0.41823925
0.23233116 0.49104360 0.55640243
0.17674611 0.40804506 0.67977277
0.22836804 0.34234140 0.52388491
0.58084931 0.37534621 0.42633124
0.56932963 0.25316714 0.29122040
0.64685257 0.49553013 0.45977954
0.63792895 0.60438506 0.59728013
0.60738842 0.63027600 0.40799690
0.34092404 0.56769726 0.60901976
0.28469758 0.48554333 0.52578546
0.41343308 0.62716408 0.51387856
0.41197099 0.63414921 0.33023222
0.60960852 0.32652599 0.49428056
0.60307051 0.45077583 0.43108614
0.58462414 0.21455599 0.38548044
0.59904739 0.21616689 0.21138099
0.21276983 0.41231899 0.58789704
0.22955710 0.35485305 0.41031545
0.12924077 0.45638076 0.67261768
0.63132288 0.57660218 0.48682290
0.61862030 0.61082474 0.29833802
0.69064555 0.62424063 0.63394128
0.35630454 0.50006706 0.37271359
0.33159497 0.57750882 0.40069875
0.36468996 0.59983463 0.59594574
0.36597330 0.39043066 0.52071161
0.35664377 0.41337531 0.63368689
0.40501193 0.44242208 0.57742850
0.49259531 0.55313819 0.41158698
0.45909604 0.49517308 0.35139960
0.46106419 0.49248087 0.46966776
0.43876694 0.65638460 0.52388223
0.44056502 0.64238582 0.30208549
0.22661763 0.53672561 0.63441029
0.20686513 0.51765021 0.47862155
0.16387856 0.33632528 0.68794858
0.19981622 0.43240381 0.76164662
0.27429878 0.32061612 0.54874917
0.19524158 0.28891344 0.54420946
0.25602025 0.37872065 0.38231849
0.20107296 0.36543605 0.37627836
0.12905812 0.50399113 0.69627644
0.10657396 0.45037075 0.62283669
0.56585702 0.37400924 0.26324861
0.62061141 0.34735159 0.28950494
0.60763951 0.27942313 0.47672082
0.50308174 0.41556588 0.41767802
0.52015566 0.40551869 0.53019920
0.50468980 0.33433846 0.46562412
0.49915274 0.18937793 0.26305172
0.49912553 0.26662851 0.20429843
0.48800539 0.26533569 0.32046476
0.58735693 0.16620717 0.38320897
0.58584769 0.21212457 0.15262793
0.66888345 0.46688816 0.54041257
0.67855384 0.49524728 0.38305944
0.61033054 0.66632067 0.60363973
0.62146642 0.55135177 0.65861045
0.55762659 0.62961839 0.41539560
0.62438023 0.69916775 0.42570121
0.60210910 0.57270488 0.26804888
0.65009650 0.61463114 0.27395227
0.71204737 0.58691916 0.65142210
0.70761975 0.66330240 0.60645051
position of ions in cartesian coordinates (Angst):
10.69851030 10.81049660 6.34099470
11.07882750 8.62911960 8.53754670
13.81704780 10.52434700 6.17880165
17.55926400 6.84459820 4.63717770
15.65245920 7.66077040 6.94876950
15.25293150 4.85019900 4.01501820
10.12805610 10.14824060 8.00687970
12.34646310 11.66835140 6.27358875
6.96993480 9.82087200 8.34603645
5.30238330 8.16090120 10.19659155
6.85104120 6.84682800 7.85827365
17.42547930 7.50692420 6.39496860
17.07988890 5.06334280 4.36830600
19.40557710 9.91060260 6.89669310
19.13786850 12.08770120 8.95920195
18.22165260 12.60552000 6.11995350
10.22772120 11.35394520 9.13529640
8.54092740 9.71086660 7.88678190
12.40299240 12.54328160 7.70817840
12.35912970 12.68298420 4.95348330
18.28825560 6.53051980 7.41420840
18.09211530 9.01551660 6.46629210
17.53872420 4.29111980 5.78220660
17.97142170 4.32333780 3.17071485
6.38309490 8.24637980 8.81845560
6.88671300 7.09706100 6.15473175
3.87722310 9.12761520 10.08926520
18.93968640 11.53204360 7.30234350
18.55860900 12.21649480 4.47507030
20.71936650 12.48481260 9.50911920
10.68913620 10.00134120 5.59070385
9.94784910 11.55017640 6.01048125
10.94069880 11.99669260 8.93918610
10.97919900 7.80861320 7.81067415
10.69931310 8.26750620 9.50530335
12.15035790 8.84844160 8.66142750
14.77785930 11.06276380 6.17380470
13.77288120 9.90346160 5.27099400
13.83192570 9.84961740 7.04501640
13.16300820 13.12769200 7.85823345
13.21695060 12.84771640 4.53128235
6.79852890 10.73451220 9.51615435
6.20595390 10.35300420 7.17932325
4.91635680 6.72650560 10.31922870
5.99448660 8.64807620 11.42469930
8.22896340 6.41232240 8.23123755
5.85724740 5.77826880 8.16314190
7.68060750 7.57441300 5.73477735
6.03218880 7.30872100 5.64417540
3.87174360 10.07982260 10.44414660
3.19721880 9.00741500 9.34255035
16.97571060 7.48018480 3.94872915
18.61834230 6.94703180 4.34257410
18.22918530 5.58846260 7.15081230
15.09245220 8.31131760 6.26517030
15.60466980 8.11037380 7.95298800
15.14069400 6.68676920 6.98436180
14.97458220 3.78755860 3.94577580
14.97376590 5.33257020 3.06447645
14.64016170 5.30671380 4.80697140
17.62070790 3.32414340 5.74813455
17.57543070 4.24249140 2.28941895
20.06650350 9.33776320 8.10618855
20.35661520 9.90494560 5.74589160
18.30991620 13.32641340 9.05459595
18.64399260 11.02703540 9.87915675
16.72879770 12.59236780 6.23093400
18.73140690 13.98335500 6.38551815
18.06327300 11.45409760 4.02073320
19.50289500 12.29262280 4.10928405
21.36142110 11.73838320 9.77133150
21.22859250 13.26604800 9.09675765
--------------------------------------------------------------------------------------------------------
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 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2383
Maximum index for augmentation-charges 4248 (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 : 306
total energy-change (2. order) : 0.1619508E+04 (-0.4228425E+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 = 15063.06580366
-Hartree energ DENC = -20580.63092436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85088755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00661431
eigenvalues EBANDS = -932.63479510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.50753826 eV
energy without entropy = 1619.50092395 energy(sigma->0) = 1619.50533349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319572E+04 (-0.1241470E+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 = 15063.06580366
-Hartree energ DENC = -20580.63092436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85088755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04062222
eigenvalues EBANDS = -2252.24109670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.93524457 eV
energy without entropy = 299.89462235 energy(sigma->0) = 299.92170383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6584015E+03 (-0.6549076E+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 = 15063.06580366
-Hartree energ DENC = -20580.63092436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85088755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01614869
eigenvalues EBANDS = -2910.61816396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.46629622 eV
energy without entropy = -358.48244491 energy(sigma->0) = -358.47167912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7489922E+02 (-0.7462227E+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 = 15063.06580366
-Hartree energ DENC = -20580.63092436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85088755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026407
eigenvalues EBANDS = -2985.53149469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.36551157 eV
energy without entropy = -433.39577564 energy(sigma->0) = -433.37559960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1661529E+01 (-0.1658843E+01)
number of electron 183.9999959 magnetization
augmentation part 8.2896456 magnetization
Broyden mixing:
rms(total) = 0.42647E+01 rms(broyden)= 0.42621E+01
rms(prec ) = 0.44247E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -20580.63092436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85088755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03046573
eigenvalues EBANDS = -2987.19322567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02704090 eV
energy without entropy = -435.05750663 energy(sigma->0) = -435.03719614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4601231E+02 (-0.1496673E+02)
number of electron 183.9999959 magnetization
augmentation part 6.3963765 magnetization
Broyden mixing:
rms(total) = 0.20846E+01 rms(broyden)= 0.20838E+01
rms(prec ) = 0.21225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21006.82306150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16935105
PAW double counting = 10129.98092142 -9984.49391203
entropy T*S EENTRO = 0.04495670
eigenvalues EBANDS = -2535.20049966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01473476 eV
energy without entropy = -389.05969146 energy(sigma->0) = -389.02972033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3491857E+01 (-0.1278159E+01)
number of electron 183.9999959 magnetization
augmentation part 6.1001861 magnetization
Broyden mixing:
rms(total) = 0.10419E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21147.53432917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.40007864
PAW double counting = 15049.89279917 -14905.12743032
entropy T*S EENTRO = 0.04727858
eigenvalues EBANDS = -2398.50878403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52287788 eV
energy without entropy = -385.57015645 energy(sigma->0) = -385.53863740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1418462E+01 (-0.2842469E+00)
number of electron 183.9999959 magnetization
augmentation part 6.1976326 magnetization
Broyden mixing:
rms(total) = 0.43469E+00 rms(broyden)= 0.43461E+00
rms(prec ) = 0.45321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
2.2449 1.0692 1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21217.27573092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34260434
PAW double counting = 17261.45665629 -17116.89953763
entropy T*S EENTRO = 0.02179209
eigenvalues EBANDS = -2331.05770968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10441627 eV
energy without entropy = -384.12620835 energy(sigma->0) = -384.11168030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5779770E+00 (-0.6507481E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1693707 magnetization
Broyden mixing:
rms(total) = 0.10307E+00 rms(broyden)= 0.10295E+00
rms(prec ) = 0.12303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
2.2945 1.0042 1.0042 1.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21296.48541797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46160163
PAW double counting = 18919.99721483 -18775.73882753
entropy T*S EENTRO = 0.03584560
eigenvalues EBANDS = -2255.10436512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52643930 eV
energy without entropy = -383.56228490 energy(sigma->0) = -383.53838783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5280746E-01 (-0.2269128E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1571440 magnetization
Broyden mixing:
rms(total) = 0.81724E-01 rms(broyden)= 0.81592E-01
rms(prec ) = 0.96965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
2.2421 1.3619 1.0215 1.0215 0.6292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21317.98900819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11037331
PAW double counting = 19031.34450424 -18887.05247928
entropy T*S EENTRO = 0.04032011
eigenvalues EBANDS = -2234.23485129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47363184 eV
energy without entropy = -383.51395195 energy(sigma->0) = -383.48707188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2371274E-01 (-0.4021342E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1551677 magnetization
Broyden mixing:
rms(total) = 0.61806E-01 rms(broyden)= 0.61749E-01
rms(prec ) = 0.76321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
2.3076 1.1292 1.1292 1.2286 0.7302 0.9866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21327.98796797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28703104
PAW double counting = 19012.15721497 -18867.82009536
entropy T*S EENTRO = 0.04496096
eigenvalues EBANDS = -2224.43857200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44991910 eV
energy without entropy = -383.49488006 energy(sigma->0) = -383.46490609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.3983702E-02 (-0.1682499E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1540799 magnetization
Broyden mixing:
rms(total) = 0.74947E-01 rms(broyden)= 0.74721E-01
rms(prec ) = 0.88720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
2.1314 2.1314 1.1692 1.1692 0.9488 0.5628 0.5628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21339.39321008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53311251
PAW double counting = 19034.26331555 -18889.89919582
entropy T*S EENTRO = 0.03948792
eigenvalues EBANDS = -2213.29695474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44593540 eV
energy without entropy = -383.48542331 energy(sigma->0) = -383.45909803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1697713E-01 (-0.1055128E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1549644 magnetization
Broyden mixing:
rms(total) = 0.57744E-01 rms(broyden)= 0.57430E-01
rms(prec ) = 0.67615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
2.4863 2.4863 1.0996 1.0996 0.9353 0.9353 0.4656 0.4656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21354.16671175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76726254
PAW double counting = 19002.53397756 -18858.11095854
entropy T*S EENTRO = 0.04642830
eigenvalues EBANDS = -2198.80646564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42895827 eV
energy without entropy = -383.47538657 energy(sigma->0) = -383.44443437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.3116050E-02 (-0.9842790E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1523371 magnetization
Broyden mixing:
rms(total) = 0.60999E-01 rms(broyden)= 0.60721E-01
rms(prec ) = 0.70685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
2.8737 2.5622 1.0879 1.0879 1.0194 0.6957 0.6957 0.5661 0.4273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21365.05710305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96305071
PAW double counting = 18998.91006717 -18854.46696983
entropy T*S EENTRO = 0.04552329
eigenvalues EBANDS = -2188.12791977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42584222 eV
energy without entropy = -383.47136550 energy(sigma->0) = -383.44101664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1663861E-02 (-0.7443514E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1504715 magnetization
Broyden mixing:
rms(total) = 0.52654E-01 rms(broyden)= 0.52315E-01
rms(prec ) = 0.59155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
2.8999 2.5803 1.0940 1.0940 1.0445 0.7701 0.7701 0.4573 0.4573 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21373.87331966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09036118
PAW double counting = 18981.01946535 -18836.56125606
entropy T*S EENTRO = 0.04622189
eigenvalues EBANDS = -2179.45648804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42750608 eV
energy without entropy = -383.47372797 energy(sigma->0) = -383.44291337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2750105E-02 (-0.2156324E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1493482 magnetization
Broyden mixing:
rms(total) = 0.34034E-01 rms(broyden)= 0.33941E-01
rms(prec ) = 0.39950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
3.2029 2.5438 1.1895 1.1895 1.0537 1.0537 0.6044 0.6044 0.5227 0.5227
0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21376.59967277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11229487
PAW double counting = 18973.43339054 -18828.97393286
entropy T*S EENTRO = 0.04650756
eigenvalues EBANDS = -2176.75635279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43025618 eV
energy without entropy = -383.47676374 energy(sigma->0) = -383.44575870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8660144E-02 (-0.1205716E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1488412 magnetization
Broyden mixing:
rms(total) = 0.27069E-01 rms(broyden)= 0.26980E-01
rms(prec ) = 0.31403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
3.7122 2.5442 1.8137 1.3517 1.0524 1.0524 0.8533 0.6746 0.6746 0.4859
0.4859 0.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21383.16873090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17139866
PAW double counting = 18961.36294696 -18816.89750743
entropy T*S EENTRO = 0.04592234
eigenvalues EBANDS = -2170.26045522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43891633 eV
energy without entropy = -383.48483867 energy(sigma->0) = -383.45422377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1252005E-01 (-0.3965261E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1485623 magnetization
Broyden mixing:
rms(total) = 0.15535E-01 rms(broyden)= 0.15469E-01
rms(prec ) = 0.17742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
4.3974 2.4932 2.1286 1.1194 1.1194 1.0431 1.0431 0.7762 0.6790 0.6790
0.4973 0.4973 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21391.15825506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22945783
PAW double counting = 18950.99100998 -18806.52455078
entropy T*S EENTRO = 0.04512886
eigenvalues EBANDS = -2162.34173647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45143637 eV
energy without entropy = -383.49656524 energy(sigma->0) = -383.46647933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6224459E-02 (-0.1253887E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1487854 magnetization
Broyden mixing:
rms(total) = 0.13393E-01 rms(broyden)= 0.13389E-01
rms(prec ) = 0.15081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
4.8197 2.4293 2.4293 1.1311 1.1311 1.0493 1.0493 1.0587 0.8275 0.6884
0.6884 0.4895 0.4895 0.3299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21394.43938021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24711371
PAW double counting = 18947.03214791 -18802.56342450
entropy T*S EENTRO = 0.04568679
eigenvalues EBANDS = -2159.08731380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45766083 eV
energy without entropy = -383.50334763 energy(sigma->0) = -383.47288976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6935630E-02 (-0.1121157E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1485819 magnetization
Broyden mixing:
rms(total) = 0.78849E-02 rms(broyden)= 0.78519E-02
rms(prec ) = 0.91217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
5.6934 2.6596 2.4002 1.3483 1.3483 1.1217 1.0302 1.0302 0.8679 0.8679
0.6804 0.6804 0.4912 0.4912 0.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21396.60212346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25245801
PAW double counting = 18950.79210467 -18806.32318311
entropy T*S EENTRO = 0.04625382
eigenvalues EBANDS = -2156.93761566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46459646 eV
energy without entropy = -383.51085029 energy(sigma->0) = -383.48001440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5884437E-02 (-0.5120028E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1486926 magnetization
Broyden mixing:
rms(total) = 0.48945E-02 rms(broyden)= 0.48784E-02
rms(prec ) = 0.58595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
5.7668 2.6851 2.3859 1.4043 1.4043 1.1255 1.0158 1.0158 0.8984 0.8984
0.6801 0.6801 0.6971 0.4917 0.4917 0.3297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21398.17528850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24860108
PAW double counting = 18951.11643259 -18806.64584473
entropy T*S EENTRO = 0.04751048
eigenvalues EBANDS = -2155.36940106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47048090 eV
energy without entropy = -383.51799138 energy(sigma->0) = -383.48631773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.2302598E-02 (-0.2229388E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1486205 magnetization
Broyden mixing:
rms(total) = 0.56921E-02 rms(broyden)= 0.56889E-02
rms(prec ) = 0.66255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
5.7685 2.6813 2.3848 1.3977 1.3977 1.1235 1.0117 1.0117 0.9146 0.9146
0.6802 0.6802 0.7156 0.4916 0.4916 0.3296 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21398.44489643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24558536
PAW double counting = 18952.06810583 -18807.59762222
entropy T*S EENTRO = 0.04838584
eigenvalues EBANDS = -2155.09985113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47278350 eV
energy without entropy = -383.52116934 energy(sigma->0) = -383.48891211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2416102E-03 (-0.4713448E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1485399 magnetization
Broyden mixing:
rms(total) = 0.59027E-02 rms(broyden)= 0.59022E-02
rms(prec ) = 0.68345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
5.7687 2.6839 2.3856 1.4061 1.4061 1.1209 1.0154 1.0154 0.9271 0.9271
0.6800 0.6800 0.7163 0.4915 0.4915 0.3296 0.2437 0.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21398.46341478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24513308
PAW double counting = 18952.25538360 -18807.78492781
entropy T*S EENTRO = 0.04854861
eigenvalues EBANDS = -2155.08125707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47302511 eV
energy without entropy = -383.52157372 energy(sigma->0) = -383.48920798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8997143E-04 (-0.3288850E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1485373 magnetization
Broyden mixing:
rms(total) = 0.61456E-02 rms(broyden)= 0.61454E-02
rms(prec ) = 0.70546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
5.8052 2.7438 1.6456 2.3677 1.4854 1.4854 1.1527 1.0597 1.0597 0.9724
0.9724 0.7994 0.6820 0.6820 0.3296 0.4912 0.4912 0.5413 0.5413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21398.47255836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24507228
PAW double counting = 18952.29360043 -18807.82320349
entropy T*S EENTRO = 0.04854244
eigenvalues EBANDS = -2155.07207765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47311508 eV
energy without entropy = -383.52165752 energy(sigma->0) = -383.48929589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7573415E-03 (-0.1782529E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1483990 magnetization
Broyden mixing:
rms(total) = 0.60197E-02 rms(broyden)= 0.60126E-02
rms(prec ) = 0.65995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
6.3399 2.8487 3.0050 2.4062 1.5458 1.5458 1.2596 1.0546 1.0546 0.9442
0.9442 0.7818 0.7818 0.6857 0.6857 0.7225 0.4911 0.4911 0.3296 0.4574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21398.57532320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24541941
PAW double counting = 18952.06911779 -18807.59976358
entropy T*S EENTRO = 0.04732467
eigenvalues EBANDS = -2154.96815677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47387242 eV
energy without entropy = -383.52119709 energy(sigma->0) = -383.48964731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1756340E-02 (-0.4368661E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1483206 magnetization
Broyden mixing:
rms(total) = 0.77591E-02 rms(broyden)= 0.77511E-02
rms(prec ) = 0.81661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4252
6.4831 3.1944 3.0604 2.4158 1.4106 1.4106 1.3765 0.8754 0.8754 1.1102
1.1102 1.0343 1.0343 0.6813 0.6813 0.7747 0.4912 0.4912 0.3296 0.5918
0.4960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21398.96254848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24477872
PAW double counting = 18952.79575098 -18808.32697547
entropy T*S EENTRO = 0.04534694
eigenvalues EBANDS = -2154.57949071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47562876 eV
energy without entropy = -383.52097570 energy(sigma->0) = -383.49074441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1717634E-02 (-0.2766678E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1484090 magnetization
Broyden mixing:
rms(total) = 0.72957E-02 rms(broyden)= 0.72913E-02
rms(prec ) = 0.75568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
6.7527 3.5150 3.2989 2.4288 1.8765 1.2822 1.2822 1.0132 1.0132 1.1241
1.1241 1.0449 1.0449 0.6816 0.6816 0.7624 0.7624 0.4912 0.4912 0.3296
0.5745 0.5202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.08225390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24199897
PAW double counting = 18954.47413678 -18810.00453143
entropy T*S EENTRO = 0.04440690
eigenvalues EBANDS = -2154.45861297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47734639 eV
energy without entropy = -383.52175329 energy(sigma->0) = -383.49214869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1839709E-02 (-0.1279721E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1483765 magnetization
Broyden mixing:
rms(total) = 0.72727E-02 rms(broyden)= 0.72702E-02
rms(prec ) = 0.74900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
7.4804 3.7163 3.6122 2.4105 2.4105 1.5841 1.5841 1.0699 1.0699 1.1190
1.1190 1.0693 1.0693 0.6821 0.6821 0.8452 0.8452 0.7687 0.4912 0.4912
0.6414 0.3296 0.4883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.22257878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23927896
PAW double counting = 18955.95601457 -18811.48624380
entropy T*S EENTRO = 0.04350735
eigenvalues EBANDS = -2154.31667366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47918610 eV
energy without entropy = -383.52269345 energy(sigma->0) = -383.49368855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2201863E-02 (-0.3245385E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1485015 magnetization
Broyden mixing:
rms(total) = 0.43941E-02 rms(broyden)= 0.43813E-02
rms(prec ) = 0.44435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
7.9364 3.7322 4.2734 2.5622 2.5622 1.5356 1.5356 1.0491 1.0491 1.1121
1.1121 1.1139 1.1139 1.0018 0.6820 0.6820 0.8690 0.7710 0.7710 0.4912
0.4912 0.3296 0.5804 0.5040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.32644454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23439079
PAW double counting = 18955.98758341 -18811.51674250
entropy T*S EENTRO = 0.04264606
eigenvalues EBANDS = -2154.21033045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48138797 eV
energy without entropy = -383.52403403 energy(sigma->0) = -383.49560332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7713658E-03 (-0.1486043E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1484482 magnetization
Broyden mixing:
rms(total) = 0.21948E-02 rms(broyden)= 0.21922E-02
rms(prec ) = 0.22861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
8.0568 3.7159 4.2914 2.5702 2.5702 1.5365 1.5365 1.0290 1.0290 1.1449
1.1449 1.1568 1.0738 1.0738 0.6821 0.6821 0.4912 0.4912 0.7489 0.7489
0.7761 0.7761 0.3296 0.6270 0.4938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.36470640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23347844
PAW double counting = 18956.70445843 -18812.23350255
entropy T*S EENTRO = 0.04236981
eigenvalues EBANDS = -2154.17176631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48215933 eV
energy without entropy = -383.52452914 energy(sigma->0) = -383.49628260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1352064E-03 (-0.1285086E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1484446 magnetization
Broyden mixing:
rms(total) = 0.14787E-02 rms(broyden)= 0.14781E-02
rms(prec ) = 0.15365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
8.2574 4.5923 3.6969 2.5083 2.5083 1.7672 1.7672 1.3191 1.3191 1.0182
1.0182 1.0717 1.0717 1.0019 1.0019 0.8698 0.8698 0.6821 0.6821 0.7334
0.7334 0.4912 0.4912 0.3296 0.5842 0.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.38456662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23351707
PAW double counting = 18956.39406233 -18811.92303281
entropy T*S EENTRO = 0.04246431
eigenvalues EBANDS = -2154.15224807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48229454 eV
energy without entropy = -383.52475885 energy(sigma->0) = -383.49644931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2572771E-03 (-0.1739055E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1484441 magnetization
Broyden mixing:
rms(total) = 0.93178E-03 rms(broyden)= 0.93022E-03
rms(prec ) = 0.98615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5924
8.4073 4.9573 3.6817 2.5583 2.5583 1.7444 1.7444 1.7839 1.4284 1.0251
1.0251 1.0515 1.0515 1.0554 1.0554 0.9950 0.6821 0.6821 0.8031 0.8031
0.7469 0.7469 0.4912 0.4912 0.3296 0.5954 0.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.39039396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23290893
PAW double counting = 18956.31885725 -18811.84791451
entropy T*S EENTRO = 0.04268073
eigenvalues EBANDS = -2154.14619952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48255182 eV
energy without entropy = -383.52523254 energy(sigma->0) = -383.49677873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2012963E-03 (-0.1589183E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1484669 magnetization
Broyden mixing:
rms(total) = 0.47794E-03 rms(broyden)= 0.47694E-03
rms(prec ) = 0.53017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5833
8.4655 5.0579 3.6743 2.6119 2.6119 1.8106 1.8106 1.6025 1.6025 1.0221
1.0221 1.2825 1.0853 1.0853 0.9622 0.9622 0.6821 0.6821 0.8685 0.7913
0.7913 0.7242 0.7242 0.4912 0.4912 0.3296 0.5880 0.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.39750333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23273760
PAW double counting = 18956.19777896 -18811.72675386
entropy T*S EENTRO = 0.04286381
eigenvalues EBANDS = -2154.13938555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48275311 eV
energy without entropy = -383.52561692 energy(sigma->0) = -383.49704105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5073297E-04 (-0.4599773E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1484716 magnetization
Broyden mixing:
rms(total) = 0.39039E-03 rms(broyden)= 0.38712E-03
rms(prec ) = 0.42482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5973
8.4776 5.1851 3.6664 2.5628 2.5628 2.2482 2.2482 1.6075 1.6075 1.0298
1.0298 1.2794 1.0451 1.0451 1.0817 1.0817 0.6821 0.6821 0.9211 0.8079
0.8079 0.7803 0.7397 0.7397 0.4912 0.4912 0.3296 0.5905 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.41085520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23270399
PAW double counting = 18956.05732367 -18811.58625972
entropy T*S EENTRO = 0.04297440
eigenvalues EBANDS = -2154.12620025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48280385 eV
energy without entropy = -383.52577825 energy(sigma->0) = -383.49712865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5839529E-04 (-0.6169304E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1484709 magnetization
Broyden mixing:
rms(total) = 0.44207E-03 rms(broyden)= 0.43974E-03
rms(prec ) = 0.46092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6118
8.5467 5.2346 3.6626 2.7974 2.7974 2.5536 2.5536 1.6096 1.6096 1.0294
1.0294 1.0388 1.0388 1.1940 1.0562 1.0562 0.6821 0.6821 0.9425 0.9425
0.9196 0.4912 0.4912 0.3296 0.7315 0.7315 0.7568 0.7568 0.5901 0.4995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.42861619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23265927
PAW double counting = 18955.99719351 -18811.52615050
entropy T*S EENTRO = 0.04325047
eigenvalues EBANDS = -2154.10870806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48286224 eV
energy without entropy = -383.52611271 energy(sigma->0) = -383.49727906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3568851E-04 (-0.1300958E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1484556 magnetization
Broyden mixing:
rms(total) = 0.34238E-03 rms(broyden)= 0.34117E-03
rms(prec ) = 0.35540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5928
8.5702 5.2794 3.6621 2.9291 2.9291 2.5562 2.5562 1.6145 1.6145 1.0300
1.0300 1.1373 1.1373 0.9971 0.9971 1.0873 1.0873 1.0563 0.6821 0.6821
0.3296 0.4912 0.4912 0.8142 0.8142 0.7302 0.7302 0.4996 0.6307 0.6307
0.5808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.44500050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23278662
PAW double counting = 18955.83509740 -18811.36412235
entropy T*S EENTRO = 0.04343085
eigenvalues EBANDS = -2154.09259921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48289793 eV
energy without entropy = -383.52632878 energy(sigma->0) = -383.49737488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1792407E-04 (-0.2490645E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1484549 magnetization
Broyden mixing:
rms(total) = 0.24876E-03 rms(broyden)= 0.24831E-03
rms(prec ) = 0.26114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
8.6429 5.4163 3.6618 2.9008 2.9008 2.7964 2.5180 1.6315 1.6315 1.0293
1.0293 1.2326 1.1647 1.1647 1.0101 1.0101 1.0801 1.0801 0.6821 0.6821
0.3296 0.4912 0.4912 0.8113 0.8113 0.7725 0.7725 0.7145 0.7145 0.6880
0.5904 0.4995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.45116792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23281520
PAW double counting = 18955.85732656 -18811.38635156
entropy T*S EENTRO = 0.04349304
eigenvalues EBANDS = -2154.08654044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48291585 eV
energy without entropy = -383.52640889 energy(sigma->0) = -383.49741353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1743839E-04 (-0.8201863E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1484569 magnetization
Broyden mixing:
rms(total) = 0.19166E-03 rms(broyden)= 0.19142E-03
rms(prec ) = 0.20000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6389
8.8368 5.6973 3.6618 3.2763 3.0370 3.0370 2.5203 2.0497 1.4903 1.4903
1.3571 1.3571 1.0273 1.0273 1.0060 1.0060 1.0964 1.0964 0.6821 0.6821
0.3296 0.4912 0.4912 0.9290 0.8365 0.8365 0.8079 0.8079 0.7047 0.7047
0.4995 0.5892 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.45394774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23280073
PAW double counting = 18955.81160242 -18811.34062414
entropy T*S EENTRO = 0.04350660
eigenvalues EBANDS = -2154.08378042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48293329 eV
energy without entropy = -383.52643989 energy(sigma->0) = -383.49743549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2100792E-04 (-0.6410202E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1484587 magnetization
Broyden mixing:
rms(total) = 0.12290E-03 rms(broyden)= 0.12284E-03
rms(prec ) = 0.12875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6491
8.8659 5.9545 3.6619 3.6394 3.0232 3.0232 2.6336 2.2450 1.5977 1.5977
1.3616 1.0292 1.0292 1.1243 1.1243 1.0158 1.0158 1.0702 1.0702 0.9860
0.6821 0.6821 0.3296 0.4912 0.4912 0.7993 0.7993 0.7000 0.7000 0.7764
0.7764 0.6842 0.5899 0.4995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.45577091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23281081
PAW double counting = 18955.72494495 -18811.25398813
entropy T*S EENTRO = 0.04349982
eigenvalues EBANDS = -2154.08196011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48295430 eV
energy without entropy = -383.52645411 energy(sigma->0) = -383.49745424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6099670E-05 (-0.2386154E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1484587 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15063.06580366
-Hartree energ DENC = -21399.45464278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23283281
PAW double counting = 18955.68582646 -18811.21489419
entropy T*S EENTRO = 0.04348727
eigenvalues EBANDS = -2154.08307922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48296040 eV
energy without entropy = -383.52644767 energy(sigma->0) = -383.49745615
--------------------------------------------------------------------------------------------------------
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 -57.6100 2 -57.5355 3 -57.8805 4 -57.6974 5 -57.5758
6 -58.0344 7 -93.1811 8 -93.4515 9 -93.3080 10 -93.0283
11 -92.9828 12 -93.2226 13 -93.5967 14 -93.2781 15 -93.0272
16 -93.1405 17 -79.4772 18 -79.9274 19 -80.3997 20 -80.1466
21 -79.5517 22 -79.9212 23 -80.5136 24 -80.2896 25 -72.1984
26 -72.3792 27 -72.5212 28 -72.1315 29 -72.5639 30 -72.4328
31 -41.7168 32 -41.6402 33 -43.5341 34 -41.3464 35 -41.2930
36 -41.3733 37 -41.7053 38 -41.7613 39 -41.6882 40 -44.7433
41 -44.5649 42 -40.0636 43 -39.9647 44 -40.0298 45 -40.0234
46 -39.9361 47 -40.0135 48 -43.0898 49 -43.1019 50 -43.2164
51 -43.2276 52 -41.8280 53 -41.7333 54 -43.6276 55 -41.4556
56 -41.3921 57 -41.4526 58 -41.8167 59 -41.8699 60 -41.8031
61 -44.8200 62 -44.7194 63 -40.0583 64 -39.9959 65 -40.0974
66 -40.0618 67 -40.1258 68 -40.1193 69 -43.2915 70 -43.2822
71 -43.1332 72 -43.1388
E-fermi : -5.3696 XC(G=0): -1.0360 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0731 2.00000
2 -24.9083 2.00000
3 -24.5069 2.00000
4 -24.4076 2.00000
5 -24.2574 2.00000
6 -24.2150 2.00000
7 -23.7327 2.00000
8 -23.6892 2.00000
9 -20.7781 2.00000
10 -20.7054 2.00000
11 -20.5636 2.00000
12 -20.5194 2.00000
13 -19.7820 2.00000
14 -19.7558 2.00000
15 -17.3367 2.00000
16 -17.2427 2.00000
17 -16.8570 2.00000
18 -16.7309 2.00000
19 -16.4308 2.00000
20 -16.3399 2.00000
21 -13.7409 2.00000
22 -13.7328 2.00000
23 -13.4560 2.00000
24 -13.3177 2.00000
25 -12.9997 2.00000
26 -12.9946 2.00000
27 -12.5415 2.00000
28 -12.4037 2.00000
29 -12.3953 2.00000
30 -12.3441 2.00000
31 -11.8117 2.00000
32 -11.7711 2.00000
33 -11.6803 2.00000
34 -11.6294 2.00000
35 -11.5434 2.00000
36 -11.5008 2.00000
37 -10.7130 2.00000
38 -10.6523 2.00000
39 -10.3216 2.00000
40 -10.2613 2.00000
41 -10.0567 2.00000
42 -9.9922 2.00000
43 -9.8859 2.00000
44 -9.8337 2.00000
45 -9.8039 2.00000
46 -9.8033 2.00000
47 -9.7190 2.00000
48 -9.6419 2.00000
49 -9.5211 2.00000
50 -9.4970 2.00000
51 -9.3929 2.00000
52 -9.3532 2.00000
53 -9.2444 2.00000
54 -9.1876 2.00000
55 -9.1560 2.00000
56 -9.1159 2.00000
57 -8.8455 2.00000
58 -8.8237 2.00000
59 -8.7496 2.00000
60 -8.6894 2.00000
61 -8.6341 2.00000
62 -8.4947 2.00000
63 -8.3106 2.00000
64 -8.2731 2.00000
65 -8.2178 2.00000
66 -8.1559 2.00000
67 -8.0338 2.00000
68 -8.0089 2.00000
69 -7.8563 2.00000
70 -7.7812 2.00000
71 -7.7238 2.00000
72 -7.5798 2.00000
73 -7.4809 2.00000
74 -7.3982 2.00000
75 -7.3266 2.00000
76 -7.2739 2.00000
77 -7.2126 2.00000
78 -7.1358 2.00000
79 -7.0736 2.00000
80 -7.0316 2.00000
81 -6.8758 2.00000
82 -6.8359 2.00000
83 -6.7329 2.00000
84 -6.6304 2.00000
85 -6.2807 2.00000
86 -6.2523 2.00000
87 -6.0410 2.00002
88 -6.0208 2.00004
89 -5.7611 2.01831
90 -5.5936 2.06703
91 -5.5489 2.02166
92 -5.5023 1.89294
93 -0.9376 -0.00000
94 -0.7119 -0.00000
95 -0.5441 -0.00000
96 -0.4797 -0.00000
97 -0.3018 -0.00000
98 -0.2760 -0.00000
99 -0.1111 -0.00000
100 -0.0343 0.00000
101 0.0478 0.00000
102 0.1957 0.00000
103 0.2176 0.00000
104 0.2431 0.00000
105 0.2922 0.00000
106 0.3506 0.00000
107 0.4097 0.00000
108 0.4267 0.00000
109 0.4828 0.00000
110 0.4977 0.00000
111 0.5287 0.00000
112 0.5769 0.00000
113 0.6115 0.00000
114 0.6694 0.00000
115 0.7072 0.00000
116 0.7159 0.00000
117 0.7439 0.00000
118 0.7781 0.00000
119 0.8208 0.00000
120 0.8417 0.00000
121 0.8537 0.00000
122 0.8836 0.00000
123 0.9149 0.00000
124 0.9285 0.00000
125 0.9962 0.00000
126 1.0205 0.00000
127 1.0592 0.00000
128 1.0671 0.00000
129 1.0873 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
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.011 0.014 0.004 8.440 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.020 -0.195 -0.116 0.003 -0.030 -0.018
-3.080 1.332 -0.014 0.157 0.085 -0.001 0.017 0.010
0.020 -0.014 1.592 -0.005 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.005 1.600 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 1.594 -0.006 0.002 0.128
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3070.92739 5606.73577 6385.39025 1071.13795 1073.04623 -928.33790
Hartree 5140.14509 7635.30367 8624.01214 844.94809 909.05859 -886.26196
E(xc) -724.13359 -723.65030 -724.17656 0.68188 0.40685 0.01337
Local -10191.24151-15205.11495-17014.04346 -1873.36735 -1968.67952 1827.19400
n-local -63.38297 -63.63558 -66.33154 0.39051 0.46847 1.15606
augment 10.03139 9.33236 11.89381 -2.15414 -0.59754 -0.51094
Kinetic 2734.22318 2717.88000 2758.92527 -42.28818 -13.69149 -13.05060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6682605 -10.3862753 -11.5673416 -0.6512348 0.0115785 0.2020359
in kB -1.8991606 -1.8489616 -2.0592147 -0.1159326 0.0020612 0.0359664
external PRESSURE = -1.9357790 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
-----------------------------------------------------------------------------------------------
0.921E+02 -.166E+02 0.116E+03 -.908E+02 0.164E+02 -.113E+03 -.137E+01 0.229E+00 -.341E+01 -.180E-03 -.981E-04 0.299E-04
-.230E+02 0.127E+03 -.795E+02 0.213E+02 -.124E+03 0.787E+02 0.173E+01 -.246E+01 0.783E+00 -.176E-03 -.625E-04 0.155E-03
-.392E+02 0.414E+01 0.449E+02 0.370E+02 -.226E+01 -.445E+02 0.222E+01 -.186E+01 -.381E+00 -.221E-03 -.704E-04 0.347E-04
-.675E+02 -.701E+01 0.125E+03 0.664E+02 0.552E+01 -.121E+03 0.116E+01 0.148E+01 -.326E+01 -.125E-03 -.737E-04 -.169E-04
0.766E+02 0.501E+02 -.679E+02 -.736E+02 -.503E+02 0.671E+02 -.301E+01 0.159E+00 0.784E+00 -.250E-03 -.543E-04 0.111E-03
0.117E+03 0.917E+02 0.741E+02 -.114E+03 -.915E+02 -.732E+02 -.294E+01 -.222E+00 -.837E+00 -.123E-03 0.171E-04 0.623E-05
0.140E+02 0.215E+02 -.324E+01 -.104E+02 -.217E+02 0.320E+01 -.358E+01 0.141E+00 0.371E-01 -.262E-03 -.105E-03 0.163E-03
0.117E+02 -.296E+02 0.584E+02 -.108E+02 0.261E+02 -.593E+02 -.842E+00 0.357E+01 0.869E+00 -.121E-03 -.115E-03 0.544E-04
0.176E+03 -.127E+03 -.126E+02 -.178E+03 0.129E+03 0.132E+02 0.231E+01 -.203E+01 -.617E+00 -.344E-03 -.441E-03 0.258E-03
0.928E+02 0.762E+02 -.135E+03 -.931E+02 -.771E+02 0.137E+03 0.396E+00 0.874E+00 -.221E+01 -.265E-03 0.437E-03 -.402E-03
0.638E+02 0.184E+03 -.164E+02 -.633E+02 -.186E+03 0.158E+02 -.536E+00 0.235E+01 0.680E+00 -.187E-03 0.418E-03 0.433E-03
-.545E+01 0.382E+02 0.727E+01 0.299E+01 -.407E+02 -.736E+01 0.245E+01 0.251E+01 0.114E+00 -.159E-03 -.119E-03 0.995E-04
0.117E+02 0.534E+02 0.779E+02 -.141E+02 -.514E+02 -.788E+02 0.243E+01 -.198E+01 0.931E+00 -.104E-03 -.406E-04 0.598E-04
-.233E+03 0.120E+02 -.189E+02 0.237E+03 -.119E+02 0.198E+02 -.336E+01 0.124E-01 -.881E+00 0.755E-04 -.535E-03 0.115E-04
-.168E+02 -.760E+02 -.133E+03 0.158E+02 0.764E+02 0.135E+03 0.905E+00 -.479E+00 -.236E+01 -.448E-03 -.220E-04 0.382E-03
-.118E+02 -.179E+03 0.182E+02 0.111E+02 0.181E+03 -.192E+02 0.728E+00 -.156E+01 0.896E+00 -.308E-03 0.206E-03 0.553E-04
0.113E+03 -.187E+03 -.278E+03 -.138E+03 0.185E+03 0.306E+03 0.251E+02 0.149E+01 -.286E+02 -.293E-03 -.222E-03 0.181E-03
0.148E+03 -.365E+01 0.473E+02 -.147E+03 -.621E+01 -.583E+02 -.100E+01 0.985E+01 0.110E+02 -.527E-03 -.268E-03 0.272E-03
-.589E+01 -.254E+03 -.163E+03 -.232E+02 0.246E+03 0.181E+03 0.291E+02 0.801E+01 -.175E+02 -.208E-03 -.543E-04 0.163E-03
0.859E+02 -.236E+03 0.242E+03 -.121E+03 0.248E+03 -.250E+03 0.356E+02 -.120E+02 0.760E+01 -.282E-03 -.171E-03 0.501E-04
-.229E+03 0.145E+03 -.255E+03 0.247E+03 -.128E+03 0.284E+03 -.183E+02 -.172E+02 -.291E+02 -.975E-04 -.205E-03 0.236E-03
-.980E+02 -.574E+02 0.225E+02 0.855E+02 0.685E+02 -.289E+02 0.125E+02 -.112E+02 0.641E+01 -.174E-03 -.435E-03 0.386E-04
-.977E+02 0.257E+03 -.139E+03 0.102E+03 -.232E+03 0.164E+03 -.476E+01 -.246E+02 -.251E+02 -.114E-03 -.203E-03 0.149E-03
-.205E+03 0.184E+03 0.206E+03 0.239E+03 -.195E+03 -.192E+03 -.334E+02 0.104E+02 -.143E+02 -.160E-03 -.413E-04 -.755E-04
0.131E+03 0.638E+02 -.546E+02 -.130E+03 -.653E+02 0.553E+02 -.287E+00 0.157E+01 -.647E+00 -.463E-03 0.108E-03 0.174E-03
0.105E+03 0.132E+03 0.161E+03 -.103E+03 -.147E+03 -.158E+03 -.235E+01 0.151E+02 -.267E+01 -.150E-03 0.239E-03 0.302E-03
0.210E+03 -.305E+02 -.702E+02 -.209E+03 0.209E+02 0.795E+02 -.313E+00 0.960E+01 -.934E+01 0.274E-03 -.168E-03 -.236E-04
-.113E+03 -.980E+02 -.417E+02 0.113E+03 0.988E+02 0.418E+02 -.586E+00 -.794E+00 -.411E-01 -.387E-03 -.227E-03 0.189E-03
-.850E+02 -.130E+03 0.178E+03 0.773E+02 0.143E+03 -.178E+03 0.763E+01 -.132E+02 -.438E+00 0.536E-05 -.258E-03 -.142E-04
-.175E+03 -.937E+02 -.126E+03 0.165E+03 0.977E+02 0.137E+03 0.102E+02 -.392E+01 -.111E+02 0.406E-04 -.564E-05 0.228E-03
0.207E+02 0.432E+02 0.690E+02 -.208E+02 -.470E+02 -.726E+02 0.982E-01 0.384E+01 0.360E+01 -.433E-04 -.450E-04 -.249E-04
0.661E+02 -.537E+02 0.447E+02 -.698E+02 0.572E+02 -.464E+02 0.361E+01 -.351E+01 0.162E+01 -.664E-04 -.293E-05 -.127E-05
-.385E+02 -.850E+02 -.290E+02 0.443E+02 0.904E+02 0.275E+02 -.581E+01 -.540E+01 0.144E+01 -.508E-04 -.377E-04 0.310E-04
0.326E+01 0.721E+02 0.264E+02 -.374E+01 -.762E+02 -.299E+02 0.481E+00 0.404E+01 0.350E+01 -.500E-04 -.913E-05 0.304E-04
0.129E+02 0.440E+02 -.724E+02 -.147E+02 -.458E+02 0.771E+02 0.184E+01 0.179E+01 -.474E+01 -.518E-04 -.144E-04 0.459E-04
-.521E+02 0.155E+02 -.314E+02 0.573E+02 -.145E+02 0.321E+02 -.522E+01 -.102E+01 -.651E+00 -.414E-04 -.150E-04 0.441E-04
-.498E+02 -.351E+02 0.776E+01 0.546E+02 0.377E+02 -.777E+01 -.473E+01 -.256E+01 -.981E-03 -.142E-03 -.595E-04 0.172E-04
0.257E+01 0.321E+02 0.659E+02 -.278E+01 -.351E+02 -.703E+02 0.193E+00 0.303E+01 0.441E+01 -.627E-04 0.178E-04 0.458E-04
-.591E+01 0.323E+02 -.432E+02 0.602E+01 -.356E+02 0.475E+02 -.127E+00 0.336E+01 -.429E+01 -.584E-04 0.230E-04 -.210E-04
-.721E+02 -.917E+02 -.360E+02 0.785E+02 0.968E+02 0.375E+02 -.639E+01 -.506E+01 -.148E+01 -.476E-04 -.143E-04 0.290E-04
-.724E+02 -.478E+02 0.711E+02 0.796E+02 0.493E+02 -.748E+02 -.720E+01 -.155E+01 0.378E+01 -.541E-04 -.323E-04 0.534E-05
0.302E+02 -.470E+02 -.379E+02 -.305E+02 0.489E+02 0.403E+02 0.306E+00 -.192E+01 -.241E+01 -.644E-04 -.102E-03 -.168E-05
0.523E+02 -.356E+02 0.375E+02 -.539E+02 0.367E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 -.367E-04 -.696E-04 0.772E-04
0.326E+02 0.507E+02 -.233E+02 -.335E+02 -.536E+02 0.236E+02 0.818E+00 0.299E+01 -.286E+00 0.268E-04 0.151E-03 -.511E-04
0.255E+01 -.330E+01 -.555E+02 -.111E+01 0.430E+01 0.580E+02 -.144E+01 -.990E+00 -.255E+01 -.566E-04 0.558E-05 -.119E-03
-.180E+02 0.495E+02 -.140E+02 0.208E+02 -.505E+02 0.147E+02 -.284E+01 0.910E+00 -.778E+00 -.743E-04 0.598E-04 0.473E-04
0.398E+02 0.565E+02 -.510E+01 -.419E+02 -.588E+02 0.572E+01 0.205E+01 0.225E+01 -.629E+00 0.127E-04 0.110E-03 0.411E-04
-.347E+02 -.107E+02 0.613E+02 0.403E+02 0.140E+02 -.643E+02 -.566E+01 -.329E+01 0.300E+01 0.107E-04 0.527E-04 0.230E-04
0.837E+02 0.136E+01 0.624E+02 -.898E+02 0.298E-01 -.660E+02 0.602E+01 -.139E+01 0.364E+01 -.666E-04 0.501E-04 0.302E-04
0.338E+02 -.777E+02 -.370E+02 -.339E+02 0.845E+02 0.396E+02 0.690E-01 -.674E+01 -.261E+01 0.397E-04 -.382E-03 -.159E-03
0.838E+02 0.422E+01 0.468E+02 -.886E+02 -.511E+01 -.520E+02 0.487E+01 0.895E+00 0.523E+01 0.299E-03 0.405E-04 0.258E-03
0.187E+02 -.345E+02 0.680E+02 -.214E+02 0.376E+02 -.713E+02 0.273E+01 -.306E+01 0.328E+01 -.529E-04 -.116E-04 -.231E-04
-.834E+02 -.468E+01 0.441E+02 0.885E+02 0.520E+01 -.455E+02 -.507E+01 -.514E+00 0.144E+01 -.455E-05 -.277E-04 -.654E-05
-.311E+02 0.101E+03 -.195E+02 0.308E+02 -.109E+03 0.175E+02 0.358E+00 0.779E+01 0.200E+01 -.139E-04 -.382E-04 0.359E-04
0.370E+02 -.153E+02 0.308E+02 -.398E+02 0.185E+02 -.341E+02 0.279E+01 -.324E+01 0.334E+01 -.612E-04 -.183E-04 0.224E-04
0.121E+02 -.873E+01 -.746E+02 -.124E+02 0.109E+02 0.795E+02 0.240E+00 -.218E+01 -.490E+01 -.624E-04 -.210E-04 0.420E-04
0.443E+02 0.626E+02 -.203E+02 -.467E+02 -.673E+02 0.205E+02 0.253E+01 0.471E+01 -.222E+00 -.493E-04 -.340E-05 0.346E-04
0.370E+02 0.763E+02 0.160E+02 -.384E+02 -.815E+02 -.164E+02 0.141E+01 0.518E+01 0.337E+00 -.292E-04 -.203E-04 0.461E-05
0.360E+02 -.719E+01 0.681E+02 -.374E+02 0.952E+01 -.727E+02 0.143E+01 -.233E+01 0.459E+01 -.437E-04 0.258E-04 -.404E-04
0.577E+02 0.391E+01 -.235E+02 -.608E+02 -.170E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 -.575E-04 0.167E-04 0.302E-04
-.220E+02 0.127E+03 -.136E+02 0.228E+02 -.135E+03 0.135E+02 -.789E+00 0.825E+01 0.930E-01 -.147E-04 -.159E-04 0.307E-04
0.158E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.317E+01 0.813E+00 0.762E+01 -.491E-04 -.535E-05 -.715E-04
-.572E+02 0.213E+02 -.399E+02 0.585E+02 -.226E+02 0.424E+02 -.136E+01 0.125E+01 -.249E+01 0.235E-04 -.932E-04 0.377E-04
-.697E+02 0.189E+01 0.335E+02 0.717E+02 -.191E+01 -.358E+02 -.197E+01 0.114E-01 0.237E+01 0.447E-04 -.710E-04 -.279E-05
0.113E+02 -.516E+02 -.264E+02 -.130E+02 0.542E+02 0.267E+02 0.170E+01 -.254E+01 -.260E+00 -.996E-04 0.483E-04 0.651E-04
0.124E+01 0.140E+02 -.521E+02 -.229E+01 -.162E+02 0.540E+02 0.105E+01 0.220E+01 -.194E+01 -.916E-04 -.679E-04 0.879E-04
0.250E+02 -.350E+02 0.149E+01 -.280E+02 0.350E+02 -.126E+01 0.298E+01 0.297E-02 -.228E+00 -.109E-03 0.171E-05 0.343E-04
-.230E+02 -.647E+02 0.800E+00 0.240E+02 0.675E+02 -.267E+00 -.103E+01 -.286E+01 -.526E+00 -.192E-04 0.647E-04 0.259E-04
0.193E+02 0.324E+02 0.664E+02 -.229E+02 -.378E+02 -.697E+02 0.357E+01 0.534E+01 0.328E+01 -.990E-04 -.139E-03 -.802E-04
-.895E+02 -.253E+02 0.536E+02 0.963E+02 0.259E+02 -.563E+02 -.670E+01 -.627E+00 0.266E+01 0.128E-03 -.131E-04 -.581E-04
-.785E+02 0.417E+02 -.376E+02 0.830E+02 -.468E+02 0.395E+02 -.448E+01 0.522E+01 -.195E+01 0.175E-03 -.185E-03 0.101E-03
-.673E+02 -.726E+02 0.139E+02 0.708E+02 0.781E+02 -.166E+02 -.354E+01 -.552E+01 0.279E+01 0.145E-03 0.191E-03 -.518E-04
-----------------------------------------------------------------------------------------------
-.424E+02 0.219E+02 0.929E+02 0.242E-12 -.341E-12 0.306E-12 0.424E+02 -.219E+02 -.929E+02 -.665E-02 -.323E-02 0.387E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69851 10.81050 6.34099 -0.008788 0.018025 -0.004017
11.07883 8.62912 8.53755 -0.003359 -0.000649 -0.000134
13.81705 10.52435 6.17880 -0.023270 0.020296 0.014113
17.55926 6.84460 4.63718 0.012166 -0.013703 0.001497
15.65246 7.66077 6.94877 -0.014257 -0.009009 -0.023878
15.25293 4.85020 4.01502 -0.001250 -0.003198 0.000858
10.12806 10.14824 8.00688 0.023214 0.016384 -0.003050
12.34646 11.66835 6.27359 0.011581 0.027102 -0.010136
6.96993 9.82087 8.34604 0.016936 0.019358 -0.010180
5.30238 8.16090 10.19659 0.008184 -0.002638 0.012438
6.85104 6.84683 7.85827 0.003667 -0.009937 -0.002857
17.42548 7.50692 6.39497 -0.019406 -0.003978 0.022495
17.07989 5.06334 4.36831 -0.001570 0.010754 -0.001954
19.40558 9.91060 6.89669 -0.000900 0.031264 -0.025045
19.13787 12.08770 8.95920 -0.052577 -0.032152 -0.052870
18.22165 12.60552 6.11995 0.029226 -0.011023 -0.069113
10.22772 11.35395 9.13530 -0.019301 -0.014713 0.007344
8.54093 9.71087 7.88678 -0.026647 -0.006027 0.003475
12.40299 12.54328 7.70818 -0.022115 0.028927 -0.032936
12.35913 12.68298 4.95348 -0.025859 0.018771 0.033408
18.28826 6.53052 7.41421 0.064419 -0.036506 -0.019273
18.09212 9.01552 6.46629 0.001171 -0.030370 0.012317
17.53872 4.29112 5.78221 0.004173 -0.014485 0.007409
17.97142 4.32334 3.17071 0.000502 -0.008862 -0.025803
6.38309 8.24638 8.81846 -0.001972 0.000647 -0.001473
6.88671 7.09706 6.15473 -0.015968 0.003568 0.000663
3.87722 9.12762 10.08927 -0.006415 -0.005967 -0.009729
18.93969 11.53204 7.30234 0.017014 0.010035 0.042770
18.55861 12.21649 4.47507 -0.086978 0.018968 0.058760
20.71937 12.48481 9.50912 0.107182 0.031998 -0.012521
10.68914 10.00134 5.59070 0.004975 0.010026 -0.000548
9.94785 11.55018 6.01048 -0.035023 -0.005806 -0.003866
10.94070 11.99669 8.93919 0.014230 0.012634 -0.002944
10.97920 7.80861 7.81067 -0.001455 -0.001570 -0.000803
10.69931 8.26751 9.50530 -0.000028 0.001261 0.000428
12.15036 8.84844 8.66143 -0.004172 0.001405 -0.001723
14.77786 11.06276 6.17380 -0.006942 0.038220 -0.010162
13.77288 9.90346 5.27099 -0.011488 0.011854 -0.016812
13.83193 9.84962 7.04502 -0.020901 0.005107 0.018976
13.16301 13.12769 7.85823 -0.007600 0.006933 0.006940
13.21695 12.84772 4.53128 -0.019223 0.014110 -0.002090
6.79853 10.73451 9.51615 -0.004893 -0.002832 -0.003365
6.20595 10.35300 7.17932 -0.000389 -0.005661 0.007081
4.91636 6.72651 10.31923 0.000182 0.003767 0.003416
5.99449 8.64808 11.42470 0.001060 0.001677 -0.004055
8.22896 6.41232 8.23124 -0.003734 0.002357 -0.003178
5.85725 5.77827 8.16314 0.000924 0.002173 -0.002277
7.68061 7.57441 5.73478 0.001472 0.003446 -0.004637
6.03219 7.30872 5.64418 0.008057 0.002628 0.003548
3.87174 10.07982 10.44415 0.002080 0.011752 0.002710
3.19722 9.00741 9.34255 0.003551 0.001671 0.007388
16.97571 7.48018 3.94873 0.005283 0.004121 0.018653
18.61834 6.94703 4.34257 0.016208 -0.002339 -0.018993
18.22919 5.58846 7.15081 0.025620 -0.008832 0.017395
15.09245 8.31132 6.26517 -0.004549 -0.037828 -0.006898
15.60467 8.11037 7.95299 0.003264 -0.042792 -0.012633
15.14069 6.68677 6.98436 0.059253 -0.017217 0.030090
14.97458 3.78756 3.94578 0.004801 -0.003014 0.001863
14.97377 5.33257 3.06448 -0.001699 -0.001905 0.004864
14.64016 5.30671 4.80697 0.002774 -0.002015 0.001880
17.62071 3.32414 5.74813 0.005588 0.012216 0.000024
17.57543 4.24249 2.28942 0.008361 0.001189 0.013663
20.06650 9.33776 8.10619 0.005169 -0.011020 0.007667
20.35662 9.90495 5.74589 -0.005451 -0.008307 0.006052
18.30992 13.32641 9.05460 -0.000910 0.019961 0.001029
18.64399 11.02704 9.87916 -0.000363 -0.020630 0.022315
16.72880 12.59237 6.23093 -0.003696 -0.002563 0.007433
18.73141 13.98336 6.38552 -0.004350 -0.007231 0.007076
18.06327 11.45410 4.02073 -0.021832 -0.022888 -0.015906
19.50289 12.29262 4.10928 0.081290 0.002605 -0.022955
21.36142 11.73838 9.77133 -0.029448 0.043166 -0.012537
21.22859 13.26605 9.09676 -0.034796 -0.062706 0.043308
-----------------------------------------------------------------------------------
total drift: 0.020010 0.030746 -0.005099
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4829603989 eV
energy without entropy= -383.5264476664 energy(sigma->0) = -383.49745615
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.504 0.017 2.193
3 0.673 1.508 0.017 2.199
4 0.672 1.492 0.013 2.177
5 0.673 1.509 0.017 2.199
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.962 0.318 1.952
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.961 0.336 1.964
13 0.672 0.959 0.318 1.949
14 0.674 0.967 0.273 1.913
15 0.678 0.983 0.238 1.899
16 0.679 0.978 0.239 1.896
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.198
21 1.245 2.947 0.011 4.202
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.962 2.239 0.014 3.215
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
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 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
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 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
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 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.165
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 320.744
User time (sec): 314.972
System time (sec): 5.771
Elapsed time (sec): 320.928
Maximum memory used (kb): 2966508.
Average memory used (kb): N/A
Minor page faults: 279568
Major page faults: 0
Voluntary context switches: 3921