iterations/neb0_image04_iter54_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 14:17:48
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.589 0.619- 39 1.62 99 1.63 51 1.65 94 1.66
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 51 1.62 57 1.62 55 1.62 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.657 0.651- 92 1.62 97 1.64 82 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.857 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.215 0.649- 95 1.60 78 1.62 96 1.65 76 1.67
31 0.575 0.508 0.696- 95 1.63 92 1.63 100 1.66 94 1.67
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.301 0.186 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.435 0.595- 10 1.62 7 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.659- 17 1.65 29 1.68
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.566- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.860 0.519- 14 1.64 12 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.539 0.680- 29 1.67 24 1.69
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.922 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.101 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.147 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.841 0.720 0.585- 28 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.675 0.577 0.649- 24 1.62 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.587 0.678- 10 1.66 31 1.67
95 0.559 0.342 0.692- 30 1.60 31 1.63
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.830 0.779 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.649 0.633- 114 0.97 10 1.63
100 0.647 0.523 0.760- 115 0.98 31 1.66
101 0.411 0.638 0.788- 116 0.95 117 0.99
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.226 0.559- 96 0.98
111 0.079 0.014 0.619- 45 0.98
112 0.770 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.126 0.611 0.663- 99 0.97
115 0.747 0.536 0.761- 100 0.98
116 0.503 0.620 0.799- 101 0.95
117 0.409 0.651 0.746- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.300963760 0.087063540 0.608330580
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343923590 0.345947970 0.536146850
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335581640 0.589333850 0.618805190
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345881310 0.837189100 0.539450790
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812757180 0.123276440 0.617140340
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837022150 0.353815050 0.535916130
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820366730 0.657411400 0.650557470
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840229260 0.857378500 0.544671140
0.965859560 0.387519420 0.650702860
0.540028040 0.215086680 0.648841510
0.574556750 0.507953350 0.696465670
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301161540 0.186198830 0.551816390
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357861080 0.435259290 0.594709620
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196877060 0.407002640 0.513557170
0.265553040 0.071117070 0.356231120
0.149108700 0.071746750 0.636770850
0.012226590 0.145558030 0.336063180
0.895531220 0.231846460 0.658781500
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.386133700 0.689112450 0.566096670
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375260010 0.944120990 0.591157110
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186499770 0.859991230 0.519417690
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924807300 0.538564180 0.679608580
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784424580 0.201435520 0.556136670
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.922008860 0.429076150 0.585795160
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704541600 0.436319090 0.514337850
0.757023620 0.098367930 0.359767150
0.666930350 0.100774970 0.651355430
0.506479600 0.186823210 0.337860890
0.391774070 0.147076860 0.661832820
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.840587070 0.719699430 0.585307870
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884977990 0.979314250 0.594071820
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691726190 0.907015970 0.519165890
0.774439330 0.622893030 0.359716800
0.674844390 0.576988710 0.648558840
0.518404930 0.682313640 0.334156250
0.429250810 0.586649290 0.678182430
0.558963100 0.341992860 0.691739490
0.541050560 0.267179430 0.581840830
0.830090870 0.778690800 0.698795660
0.121952670 0.365674360 0.672670500
0.182668410 0.648662630 0.632751590
0.647059370 0.522977250 0.760471630
0.411149750 0.637515140 0.788008120
0.101375550 0.112933270 0.107391510
0.197948590 0.298688750 0.072670920
0.094163750 0.612972430 0.109686470
0.208262540 0.788998900 0.070989570
0.590580280 0.084804050 0.108168820
0.687323740 0.264937060 0.071711790
0.590850590 0.584506350 0.108440830
0.692812450 0.762671120 0.071035100
0.615293570 0.226034480 0.559158290
0.079399170 0.013910930 0.618894190
0.769503460 0.857479900 0.695113070
0.149072650 0.269005990 0.674547290
0.125641750 0.611305220 0.663174480
0.746628220 0.535589780 0.760698530
0.503258850 0.619923890 0.799252500
0.409057490 0.651373410 0.746087900
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = 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
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= -0.217E-26a.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 = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 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 = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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 59
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 : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12637545 0.12891981 0.38594540
0.37204460 0.12281836 0.30708114
0.30096376 0.08706354 0.60833058
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34392359 0.34594797 0.53614685
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33558164 0.58933385 0.61880519
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34588131 0.83718910 0.53945079
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81275718 0.12327644 0.61714034
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83702215 0.35381505 0.53591613
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82036673 0.65741140 0.65055747
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84022926 0.85737850 0.54467114
0.96585956 0.38751942 0.65070286
0.54002804 0.21508668 0.64884151
0.57455675 0.50795335 0.69646567
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30116154 0.18619883 0.55181639
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35786108 0.43525929 0.59470962
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19687706 0.40700264 0.51355717
0.26555304 0.07111707 0.35623112
0.14910870 0.07174675 0.63677085
0.01222659 0.14555803 0.33606318
0.89553122 0.23184646 0.65878150
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38613370 0.68911245 0.56609667
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37526001 0.94412099 0.59115711
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18649977 0.85999123 0.51941769
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92480730 0.53856418 0.67960858
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78442458 0.20143552 0.55613667
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92200886 0.42907615 0.58579516
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70454160 0.43631909 0.51433785
0.75702362 0.09836793 0.35976715
0.66693035 0.10077497 0.65135543
0.50647960 0.18682321 0.33786089
0.39177407 0.14707686 0.66183282
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84058707 0.71969943 0.58530787
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88497799 0.97931425 0.59407182
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69172619 0.90701597 0.51916589
0.77443933 0.62289303 0.35971680
0.67484439 0.57698871 0.64855884
0.51840493 0.68231364 0.33415625
0.42925081 0.58664929 0.67818243
0.55896310 0.34199286 0.69173949
0.54105056 0.26717943 0.58184083
0.83009087 0.77869080 0.69879566
0.12195267 0.36567436 0.67267050
0.18266841 0.64866263 0.63275159
0.64705937 0.52297725 0.76047163
0.41114975 0.63751514 0.78800812
0.10137555 0.11293327 0.10739151
0.19794859 0.29868875 0.07267092
0.09416375 0.61297243 0.10968647
0.20826254 0.78899890 0.07098957
0.59058028 0.08480405 0.10816882
0.68732374 0.26493706 0.07171179
0.59085059 0.58450635 0.10844083
0.69281245 0.76267112 0.07103510
0.61529357 0.22603448 0.55915829
0.07939917 0.01391093 0.61889419
0.76950346 0.85747990 0.69511307
0.14907265 0.26900599 0.67454729
0.12564175 0.61130522 0.66317448
0.74662822 0.53558978 0.76069853
0.50325885 0.61992389 0.79925250
0.40905749 0.65137341 0.74608790
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.93268719 0.84837499 14.25177416
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35130152 3.37102772 12.56067683
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27001489 5.74265762 14.49716997
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.37037817 8.15783849 12.63808048
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91976604 1.20124508 14.45816640
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15621168 3.44768707 12.55527160
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99391593 6.40602705 15.24105223
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18746278 8.35457047 12.76038117
9.41164463 3.77611323 15.24445838
5.26220603 2.09587344 15.20085127
5.59866483 4.94965999 16.31657485
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93461442 1.81438098 12.92777780
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48711288 4.24130580 13.93266667
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91843307 3.96596397 12.03145304
2.58763380 0.69298749 8.34566869
1.45296289 0.69912329 14.91806371
0.11913981 1.41836402 7.87318064
8.72634278 2.25918610 15.43372217
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76261034 6.71493223 13.26233163
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65665362 9.19981705 13.84943960
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81731344 8.38002974 12.16875143
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01161827 5.24794171 15.92165234
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64368412 1.96285217 13.02899194
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98434937 4.18105531 13.72382155
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86527880 4.25163284 12.04974256
7.37668040 0.95852859 8.42850966
6.49878275 0.98198356 15.25974658
4.93529930 1.82046514 7.91529682
3.81757191 1.43316399 15.50520752
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.19094940 7.01298155 13.71240548
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62350873 9.54275143 13.91772450
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74040135 8.83825386 12.16285234
7.54638465 6.06966901 8.42733008
6.57589969 5.62236263 15.19422896
5.05150353 6.64868245 7.82850569
4.18275725 5.71649841 15.88824095
5.44671531 3.33248787 16.20585142
5.27216979 2.60348186 13.63118078
8.08867107 7.58781234 16.37116111
1.18834584 3.56324798 15.75910922
1.77997944 6.32077624 14.82390177
6.30515356 5.09605768 17.81608600
4.00637473 6.21215153 18.46120207
0.98783580 1.10045792 2.51593393
1.92887440 2.91051876 1.70251106
0.91756171 5.97299951 2.56969952
2.02937683 7.68825776 1.66312093
5.75480323 0.82635780 2.53414450
6.69750247 2.58163149 1.68004087
5.75743722 5.69561692 2.54051706
6.75098621 7.43171145 1.66418759
5.99561744 2.20255230 13.09978149
0.77369092 0.13555255 14.49925504
7.49828796 8.35555854 16.28488657
1.45261160 2.62128045 15.80307805
1.22429342 5.95675368 15.53663950
7.27538430 5.21895821 17.82140174
4.90391528 6.04073676 18.72463181
3.98598708 6.34719095 17.47910857
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 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 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238196E+04 (-0.2386829E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -76209.81715807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27871821
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01125517
eigenvalues EBANDS = -1932.90035179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.19644680 eV
energy without entropy = 4238.18519163 energy(sigma->0) = 4238.19269507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666864E+04 (-0.4570545E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -76209.81715807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27871821
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02257439
eigenvalues EBANDS = -6599.77606498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.66794717 eV
energy without entropy = -428.69052156 energy(sigma->0) = -428.67547197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141123E+03 (-0.5118671E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -76209.81715807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27871821
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01435094
eigenvalues EBANDS = -7113.88017000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.78027564 eV
energy without entropy = -942.79462658 energy(sigma->0) = -942.78505928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231598E+02 (-0.1226947E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -76209.81715807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27871821
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01413399
eigenvalues EBANDS = -7126.19593600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.09625859 eV
energy without entropy = -955.11039258 energy(sigma->0) = -955.10096992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4052976E+00 (-0.4047252E+00)
number of electron 559.9999790 magnetization
augmentation part 51.9028304 magnetization
Broyden mixing:
rms(total) = 0.81285E+01 rms(broyden)= 0.81229E+01
rms(prec ) = 0.84402E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -76209.81715807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27871821
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01404783
eigenvalues EBANDS = -7126.60114744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.50155619 eV
energy without entropy = -955.51560402 energy(sigma->0) = -955.50623880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081813E+03 (-0.4706546E+02)
number of electron 559.9999826 magnetization
augmentation part 42.2616758 magnetization
Broyden mixing:
rms(total) = 0.37651E+01 rms(broyden)= 0.37628E+01
rms(prec ) = 0.37977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
1.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -77512.90817139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.22277931
PAW double counting = 45924.43089886 -45527.81970780
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5775.53887999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.32024729 eV
energy without entropy = -847.33184314 energy(sigma->0) = -847.32411257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4666529E+00 (-0.1446669E+01)
number of electron 559.9999828 magnetization
augmentation part 41.5786632 magnetization
Broyden mixing:
rms(total) = 0.14612E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
1.2780 1.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -77720.18372191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.39359604
PAW double counting = 65616.79130556 -65219.86804298
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5579.27956483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85359437 eV
energy without entropy = -846.86519025 energy(sigma->0) = -846.85745966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3309290E+00 (-0.9655698E-01)
number of electron 559.9999828 magnetization
augmentation part 41.7920975 magnetization
Broyden mixing:
rms(total) = 0.59436E+00 rms(broyden)= 0.59434E+00
rms(prec ) = 0.61159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
1.0861 1.0861 2.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -77815.68558235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.33538147
PAW double counting = 75637.06910831 -75240.20616467
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5487.32824190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52266539 eV
energy without entropy = -846.53426128 energy(sigma->0) = -846.52653069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4609015E-01 (-0.4083236E-01)
number of electron 559.9999828 magnetization
augmentation part 41.7168061 magnetization
Broyden mixing:
rms(total) = 0.85447E-01 rms(broyden)= 0.85401E-01
rms(prec ) = 0.96057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
2.5204 1.0380 1.0380 1.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -77938.79690751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23940922
PAW double counting = 83491.74907601 -83095.46487150
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5369.49611523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47657524 eV
energy without entropy = -846.48817113 energy(sigma->0) = -846.48044054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6004727E-02 (-0.7434420E-02)
number of electron 559.9999828 magnetization
augmentation part 41.6732874 magnetization
Broyden mixing:
rms(total) = 0.60015E-01 rms(broyden)= 0.59985E-01
rms(prec ) = 0.68159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
2.5531 1.6568 1.0268 1.0268 0.6373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -77961.90648388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79664035
PAW double counting = 83062.70899259 -82666.38765985
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5346.98690295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48257997 eV
energy without entropy = -846.49417586 energy(sigma->0) = -846.48644527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5605216E-03 (-0.6563850E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6869032 magnetization
Broyden mixing:
rms(total) = 0.34651E-01 rms(broyden)= 0.34648E-01
rms(prec ) = 0.43418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.5082 2.2132 1.0338 1.0338 1.0127 1.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -77972.14067229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89600704
PAW double counting = 82857.54173391 -82461.14102889
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5336.93089298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48201945 eV
energy without entropy = -846.49361534 energy(sigma->0) = -846.48588475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.6462580E-03 (-0.7203672E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6873458 magnetization
Broyden mixing:
rms(total) = 0.12028E-01 rms(broyden)= 0.12015E-01
rms(prec ) = 0.21187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
2.9223 2.5225 1.1402 1.1402 0.8953 0.9188 0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -77988.97581658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03726715
PAW double counting = 82534.45427253 -82137.98787313
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5320.30334944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48266571 eV
energy without entropy = -846.49426160 energy(sigma->0) = -846.48653100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3151171E-02 (-0.4438271E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6924733 magnetization
Broyden mixing:
rms(total) = 0.13719E-01 rms(broyden)= 0.13713E-01
rms(prec ) = 0.17930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
3.1122 2.5430 1.1334 1.1334 1.1394 1.1394 0.8913 0.8913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -78001.50108549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10709371
PAW double counting = 82427.29813370 -82030.78141612
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5307.90137644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48581688 eV
energy without entropy = -846.49741277 energy(sigma->0) = -846.48968217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4127323E-02 (-0.3074681E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6924326 magnetization
Broyden mixing:
rms(total) = 0.97126E-02 rms(broyden)= 0.97040E-02
rms(prec ) = 0.12598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
3.4390 2.4780 2.0469 1.1220 1.1220 1.0271 0.9146 1.0063 1.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -78008.90212538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13264098
PAW double counting = 82472.64914850 -82076.12892558
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5300.53351649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48994420 eV
energy without entropy = -846.50154009 energy(sigma->0) = -846.49380950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4628495E-02 (-0.1107908E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6901946 magnetization
Broyden mixing:
rms(total) = 0.34134E-02 rms(broyden)= 0.34074E-02
rms(prec ) = 0.55266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7016
4.7648 2.7527 2.5016 1.0835 1.0835 1.0721 1.0721 0.9019 0.9019 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -78016.99860489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16721563
PAW double counting = 82564.67877192 -82168.16627966
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5292.46850946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49457269 eV
energy without entropy = -846.50616859 energy(sigma->0) = -846.49843799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2594938E-02 (-0.4866636E-04)
number of electron 559.9999828 magnetization
augmentation part 41.6888902 magnetization
Broyden mixing:
rms(total) = 0.37769E-02 rms(broyden)= 0.37754E-02
rms(prec ) = 0.44646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
5.3332 2.8237 2.4728 1.0338 1.0338 1.2316 1.0157 1.0157 1.1024 0.9259
0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -78021.80926060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17415130
PAW double counting = 82593.20420403 -82196.69634515
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5287.66275097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49716763 eV
energy without entropy = -846.50876352 energy(sigma->0) = -846.50103293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1106817E-02 (-0.2284810E-04)
number of electron 559.9999828 magnetization
augmentation part 41.6888294 magnetization
Broyden mixing:
rms(total) = 0.25757E-02 rms(broyden)= 0.25738E-02
rms(prec ) = 0.30467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
5.6023 2.7989 2.4622 1.0074 1.0074 1.2111 1.2111 1.2901 1.0460 1.0460
0.8429 0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -78023.03535248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16913339
PAW double counting = 82575.51039383 -82179.00341684
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5286.43186612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49827445 eV
energy without entropy = -846.50987034 energy(sigma->0) = -846.50213975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.6505621E-03 (-0.3116764E-05)
number of electron 559.9999828 magnetization
augmentation part 41.6891792 magnetization
Broyden mixing:
rms(total) = 0.14041E-02 rms(broyden)= 0.14039E-02
rms(prec ) = 0.18043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8507
6.7706 3.1208 2.4939 2.4939 0.9711 0.9711 1.1930 1.1930 0.8831 1.0277
1.0277 0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -78023.66172568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16563850
PAW double counting = 82565.02445053 -82168.51756771
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5285.80255441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49892501 eV
energy without entropy = -846.51052090 energy(sigma->0) = -846.50279031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6172453E-03 (-0.4310497E-05)
number of electron 559.9999828 magnetization
augmentation part 41.6895337 magnetization
Broyden mixing:
rms(total) = 0.71766E-03 rms(broyden)= 0.71685E-03
rms(prec ) = 0.88147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8441
7.0561 3.3832 2.5818 2.4728 0.9856 0.9856 1.1908 1.1908 1.0258 1.0258
1.0924 1.0924 0.8672 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -78024.43941227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16267878
PAW double counting = 82558.35767100 -82161.85170496
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5285.02160857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49954226 eV
energy without entropy = -846.51113815 energy(sigma->0) = -846.50340755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1077820E-03 (-0.3204579E-05)
number of electron 559.9999828 magnetization
augmentation part 41.6892684 magnetization
Broyden mixing:
rms(total) = 0.63852E-03 rms(broyden)= 0.63737E-03
rms(prec ) = 0.72341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8161
7.3320 3.5735 2.7914 2.4777 1.2468 1.2468 0.9815 0.9815 1.2236 0.9207
0.9207 1.0087 1.0087 0.8408 0.6868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -78024.60919369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16537498
PAW double counting = 82560.02153775 -82163.51584105
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5284.85436179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49965004 eV
energy without entropy = -846.51124593 energy(sigma->0) = -846.50351534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4693246E-04 (-0.3292984E-06)
number of electron 559.9999828 magnetization
augmentation part 41.6893775 magnetization
Broyden mixing:
rms(total) = 0.55717E-03 rms(broyden)= 0.55713E-03
rms(prec ) = 0.60651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8287
7.4479 3.8083 2.8099 2.4561 1.7347 0.9692 0.9692 1.2241 1.2241 0.9602
0.9602 1.0562 1.0562 0.8551 0.8642 0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -78024.67286849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16554643
PAW double counting = 82559.06095723 -82162.55420728
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5284.79195862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49969697 eV
energy without entropy = -846.51129286 energy(sigma->0) = -846.50356227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2375175E-04 (-0.2182173E-06)
number of electron 559.9999828 magnetization
augmentation part 41.6894155 magnetization
Broyden mixing:
rms(total) = 0.25502E-03 rms(broyden)= 0.25491E-03
rms(prec ) = 0.28928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8958
7.7814 4.6278 2.9348 2.4997 2.2562 0.9836 0.9836 1.1573 1.1573 1.1210
1.0511 1.0511 0.9904 0.8481 0.8481 0.9683 0.9683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -78024.72297761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16607072
PAW double counting = 82561.28006559 -82164.77266910
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5284.74304407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49972072 eV
energy without entropy = -846.51131662 energy(sigma->0) = -846.50358602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8942690E-05 (-0.1565553E-06)
number of electron 559.9999828 magnetization
augmentation part 41.6894155 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46107.56406688
-Hartree energ DENC = -78024.77760077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16683545
PAW double counting = 82561.91922645 -82165.41156903
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5284.68945552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49972967 eV
energy without entropy = -846.51132556 energy(sigma->0) = -846.50359496
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.3366 2 -90.3167 3 -90.2364 4 -89.9605 5 -90.0962
6 -90.2324 7 -90.4166 8 -90.2009 9 -90.2576 10 -90.2684
11 -89.9344 12 -90.4681 13 -90.2202 14 -90.3460 15 -90.4742
16 -90.2984 17 -91.2184 18 -89.9740 19 -90.4252 20 -90.2038
21 -90.5003 22 -90.2607 23 -90.1878 24 -90.7037 25 -89.9548
26 -90.5953 27 -90.1982 28 -91.2388 29 -90.8320 30 -90.5958
31 -90.7020 32 -75.4475 33 -76.3590 34 -76.1659 35 -76.0382
36 -76.4588 37 -76.1486 38 -76.1574 39 -75.9504 40 -76.0697
41 -76.2982 42 -76.0789 43 -75.7620 44 -76.2161 45 -76.3539
46 -76.2191 47 -76.7713 48 -75.4743 49 -76.0094 50 -76.1166
51 -76.1741 52 -76.4295 53 -76.2148 54 -76.1736 55 -76.2096
56 -76.0585 57 -76.3405 58 -76.0597 59 -76.3563 60 -76.1393
61 -76.0892 62 -76.5845 63 -75.4770 64 -76.5265 65 -76.1476
66 -76.9620 67 -76.5107 68 -76.4517 69 -76.1313 70 -76.6585
71 -76.0808 72 -76.3973 73 -76.0651 74 -76.5816 75 -76.2913
76 -76.7865 77 -76.3076 78 -76.3720 79 -75.4994 80 -76.1334
81 -76.1021 82 -76.5662 83 -76.4957 84 -76.2599 85 -76.1749
86 -76.9711 87 -76.0575 88 -76.5638 89 -76.0483 90 -76.5269
91 -76.1969 92 -76.3220 93 -76.2058 94 -76.3595 95 -76.5678
96 -76.5252 97 -76.3990 98 -76.3782 99 -76.0310 100 -76.3057
101 -74.5499 102 -38.9346 103 -40.6664 104 -38.9701 105 -40.6247
106 -38.9479 107 -40.7131 108 -38.9748 109 -40.6966 110 -40.4804
111 -40.3609 112 -40.6416 113 -40.2515 114 -40.0973 115 -40.4786
116 -38.9392 117 -38.5185
E-fermi : -1.1795 XC(G=0): -6.1372 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.2116 2.00000
255 -3.1926 2.00000
256 -3.1696 2.00000
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258 -3.1229 2.00000
259 -3.0972 2.00000
260 -3.0947 2.00000
261 -3.0698 2.00000
262 -3.0465 2.00000
263 -3.0214 2.00000
264 -3.0043 2.00000
265 -2.9943 2.00000
266 -2.9777 2.00000
267 -2.9599 2.00000
268 -2.8866 2.00000
269 -2.8578 2.00000
270 -2.8222 2.00000
271 -2.7742 2.00000
272 -2.7451 2.00000
273 -2.7085 2.00000
274 -2.6732 2.00000
275 -2.5820 2.00000
276 -2.5682 2.00000
277 -2.5108 2.00000
278 -2.4996 2.00000
279 -2.4336 2.00000
280 -1.3479 2.00004
281 2.5137 -0.00000
282 3.1250 -0.00000
283 3.6180 -0.00000
284 4.0090 -0.00000
285 4.3399 0.00000
286 4.4599 0.00000
287 4.4941 0.00000
288 4.5335 0.00000
289 4.6065 0.00000
290 4.8318 0.00000
291 4.8653 0.00000
292 5.0224 0.00000
293 5.1512 0.00000
294 5.1786 0.00000
295 5.2247 0.00000
296 5.2806 0.00000
297 5.3450 0.00000
298 5.3860 0.00000
299 5.4541 0.00000
300 5.5135 0.00000
301 5.6104 0.00000
302 5.6452 0.00000
303 5.7120 0.00000
304 5.7445 0.00000
305 5.8378 0.00000
306 5.8756 0.00000
307 5.9507 0.00000
308 6.0157 0.00000
309 6.0625 0.00000
310 6.1029 0.00000
311 6.1986 0.00000
312 6.2095 0.00000
313 6.2268 0.00000
314 6.2442 0.00000
315 6.3149 0.00000
316 6.3359 0.00000
317 6.3594 0.00000
318 6.4100 0.00000
319 6.4138 0.00000
320 6.4639 0.00000
321 6.5189 0.00000
322 6.5603 0.00000
323 6.5935 0.00000
324 6.6141 0.00000
325 6.6267 0.00000
326 6.6476 0.00000
327 6.6583 0.00000
328 6.7503 0.00000
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331 6.8049 0.00000
332 6.8250 0.00000
333 6.8681 0.00000
334 6.8823 0.00000
335 6.9048 0.00000
336 6.9291 0.00000
337 6.9752 0.00000
338 7.0117 0.00000
339 7.0616 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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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
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.419 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.018 0.076 -0.081 -0.008 -0.034
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0.198 -0.116 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.018 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57705.02639 57565.33310-69162.98400 -37.68806 399.94536 -171.21359
Hartree 67625.98845 67267.10763-56868.21273 12.74234 444.28958 -111.39134
E(xc) -2611.15483 -2609.88761 -2611.24882 0.71528 -0.16763 -0.49240
Local ************************118125.37094 41.56852 -866.15845 248.27189
n-local -800.89590 -794.52346 -781.81805 -10.17309 -4.88091 1.22599
augment 335.13204 332.23786 329.97254 0.14487 1.93960 2.00144
Kinetic 10528.82869 10481.68758 10444.59451 0.94220 29.48408 28.47535
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8596460 -22.7075593 -40.7284279 8.2520538 4.4516289 -3.1226552
in kB -11.4227774 -16.3549297 -29.3343095 5.9434727 3.2062485 -2.2490663
external PRESSURE = -19.0373389 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.477E+01 0.112E+02 0.734E+02 -.428E+01 -.103E+02 -.734E+02 -.466E+00 -.757E+00 -.139E-01 -.545E-04 -.104E-03 -.221E-03
0.239E+01 0.782E+01 0.231E+03 -.255E+01 -.762E+01 -.231E+03 0.814E-01 -.260E+00 -.304E+00 0.867E-05 -.415E-04 0.195E-03
0.468E+02 0.574E+02 -.454E+03 -.464E+02 -.585E+02 0.454E+03 -.460E+00 0.110E+01 -.260E+00 0.535E-04 -.188E-03 0.403E-03
0.238E+01 -.911E+01 0.508E+03 -.271E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 -.764E-05 -.332E-04 0.191E-03
0.175E+02 -.110E+01 -.768E+02 -.147E+02 0.234E+01 0.774E+02 -.290E+01 -.732E+00 -.121E+01 -.972E-04 -.302E-04 -.346E-03
0.818E+01 0.279E+00 0.375E+03 -.800E+01 -.972E-01 -.376E+03 -.195E+00 -.162E+00 0.296E+00 -.310E-04 -.587E-04 0.463E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.137E-04 0.625E-04 -.181E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.295E-05 -.487E-04 -.192E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.211E-04 -.443E-04 -.735E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.160E-04 -.143E-04 0.935E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.209E-04 0.701E-04 -.118E-03
-.326E+02 0.398E+02 -.273E+02 0.383E+02 -.429E+02 0.229E+02 -.567E+01 0.309E+01 0.441E+01 0.297E-04 -.506E-04 0.614E-06
0.449E+02 0.552E+02 -.962E+02 -.508E+02 -.599E+02 0.929E+02 0.578E+01 0.470E+01 0.330E+01 -.213E-04 -.786E-04 0.398E-04
0.469E+02 -.764E+02 -.146E+03 -.518E+02 0.830E+02 0.146E+03 0.494E+01 -.663E+01 0.475E+00 -.850E-04 -.436E-04 0.112E-03
-.241E+02 0.750E+02 -.163E+03 0.265E+02 -.828E+02 0.163E+03 -.238E+01 0.778E+01 -.487E+00 0.193E-04 0.242E-04 0.254E-03
0.365E+02 0.138E+00 -.194E+03 -.412E+02 -.308E+01 0.200E+03 0.486E+01 0.292E+01 -.600E+01 -.129E-05 0.244E-04 0.286E-03
-.916E+02 -.947E+01 -.153E+03 0.994E+02 0.106E+02 0.153E+03 -.805E+01 -.100E+01 -.348E+00 -.301E-04 0.204E-04 0.162E-03
-.612E+02 -.419E+01 -.150E+03 0.707E+02 0.237E+01 0.153E+03 -.841E+01 0.169E+01 -.278E+01 -.133E-03 0.229E-04 0.121E-03
0.257E+02 -.421E+02 -.774E+02 -.263E+02 0.432E+02 0.708E+02 0.573E+00 -.112E+01 0.755E+01 -.829E-04 0.550E-04 0.284E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.485E+02 0.100E+03 0.338E-12 -.547E-12 0.426E-12 0.135E+03 0.486E+02 -.100E+03 -.313E-03 0.378E-03 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.022765 0.094553 0.049307
3.62532 1.19678 7.19420 -0.073616 -0.052891 -0.087011
2.93269 0.84837 14.25177 -0.025819 -0.012070 -0.066952
0.96230 3.86229 3.50492 -0.005567 -0.034693 -0.033737
0.89405 3.71081 10.83523 -0.090283 0.505328 -0.600747
3.40850 3.60253 5.35461 -0.014995 0.019537 -0.092137
3.35130 3.37103 12.56068 -0.098555 -0.080347 -0.020769
1.23929 6.13935 8.94711 -0.103802 -0.191045 0.213118
3.68274 6.07182 7.18273 -0.026626 -0.000413 0.027478
3.27001 5.74266 14.49717 0.051701 0.068853 0.009923
1.08982 8.71998 3.43246 -0.000777 -0.011349 -0.049887
0.84398 8.52481 10.85858 0.491736 -0.293780 0.031083
3.48793 8.48349 5.35145 -0.014285 -0.032722 -0.097727
3.37038 8.15784 12.63808 -0.073579 0.041094 -0.031869
6.07189 1.67656 9.05853 0.020185 -0.050470 -0.219920
8.45604 0.95268 7.21879 0.069411 -0.032847 -0.120399
7.91977 1.20125 14.45817 0.032161 -0.004216 -0.011854
5.79779 3.58460 3.47826 0.035922 -0.018455 -0.026393
5.83046 4.12716 10.79817 -0.262654 0.860876 -0.255776
8.23616 3.37556 5.37470 0.018145 0.060522 -0.096687
8.15621 3.44769 12.55527 0.006045 -0.013373 -0.008034
6.14379 6.60354 9.02142 -0.059791 -0.076515 0.100406
8.51838 5.88055 7.14556 0.058794 0.021872 0.015843
7.99392 6.40603 15.24105 0.174072 -0.025736 -0.086991
5.86898 8.46188 3.45629 0.038154 -0.001274 -0.008444
5.73321 9.00119 10.85066 0.329264 -0.654426 0.539688
8.33456 8.27454 5.30321 0.004515 0.004107 -0.121165
8.18746 8.35457 12.76038 0.052081 -0.042701 -0.012324
9.41164 3.77611 15.24446 -0.029642 -0.015049 0.079999
5.26221 2.09587 15.20085 0.030077 -0.158238 -0.092904
5.59866 4.94966 16.31657 0.049395 0.046049 -0.113808
0.68013 0.15666 2.41968 -0.009973 -0.017815 0.022035
0.77674 0.28839 10.27115 -0.095717 -0.030013 0.019303
2.92021 2.35439 6.28671 0.005248 0.003633 0.041796
2.93461 1.81438 12.92778 -0.053414 -0.071323 -0.028358
1.48725 2.62644 2.51923 0.005672 0.040084 0.014136
1.50449 2.70336 9.72062 -0.026523 -0.166792 -0.073806
4.05737 4.77897 6.27447 0.024205 -0.070986 -0.003831
3.48711 4.24131 13.93267 -0.014062 0.192821 0.146335
4.51547 3.01862 4.31122 0.028144 -0.022277 0.016306
4.35234 3.66185 11.25916 -0.429625 -0.656596 1.128543
2.15280 4.25210 4.55288 -0.035940 0.019764 0.024185
1.91843 3.96596 12.03145 0.028611 -0.009642 -0.010857
2.58763 0.69299 8.34567 0.017808 -0.004188 -0.007484
1.45296 0.69912 14.91806 -0.000022 -0.034674 -0.058269
0.11914 1.41836 7.87318 -0.027979 0.023745 -0.010897
8.72634 2.25919 15.43372 -0.004049 0.057396 -0.015591
0.47749 5.07869 2.56876 -0.005159 -0.016537 0.027986
0.67346 5.14452 10.10211 -0.273421 0.151647 -0.448646
2.98699 7.24018 6.28258 -0.013414 0.046573 -0.003404
3.76261 6.71493 13.26233 -0.033485 -0.195330 0.092253
1.59822 7.43957 2.49717 0.002989 0.001663 0.023630
1.38621 7.59228 9.65365 -0.053600 0.121906 -0.014707
4.09230 9.67716 6.28416 0.020270 -0.022847 0.029211
3.65665 9.19982 13.84944 -0.050060 0.050153 0.019599
4.62673 7.89546 4.34654 0.010809 0.003560 0.035419
4.26854 8.48829 11.32903 0.229827 -0.034376 -0.122101
2.25809 9.11915 4.50065 -0.015137 0.026040 0.035958
1.81731 8.38003 12.16875 0.008343 -0.039114 -0.008070
2.68258 5.63446 8.39551 0.061889 0.018282 -0.063706
0.26254 6.26723 7.65904 -0.011967 0.059050 -0.076220
9.01162 5.24794 15.92165 0.052973 -0.033940 -0.036624
5.41966 9.63397 2.44706 0.011500 -0.016239 0.015532
5.59094 0.79048 10.34187 0.074314 -0.050358 0.247086
7.94797 1.90773 6.00750 -0.025229 0.020612 0.046866
7.64368 1.96285 13.02899 0.018470 0.002315 0.044576
6.32127 2.31611 2.53522 -0.017175 0.024122 0.012480
6.40232 3.17232 9.60885 0.077116 -0.053635 0.199534
8.54868 4.34355 6.64167 -0.012873 -0.087318 -0.028952
8.98435 4.18106 13.72382 0.050820 0.044587 0.022109
9.48451 3.21744 4.35364 0.048528 -0.033995 0.006108
9.20524 3.18990 11.41077 1.110989 -0.323869 -1.761361
6.96219 3.95791 4.55639 -0.038602 0.012339 0.019911
6.86528 4.25163 12.04974 0.012450 0.013660 0.018955
7.37668 0.95853 8.42851 -0.090796 0.027330 0.087115
6.49878 0.98198 15.25975 0.032484 -0.143216 -0.058025
4.93530 1.82047 7.91530 0.076757 0.017109 0.093013
3.81757 1.43316 15.50521 -0.024439 0.045001 -0.039420
5.38295 4.77343 2.47535 -0.005104 -0.004358 -0.002765
5.71103 5.65066 10.26152 -0.205033 0.055897 -0.332744
8.03299 6.78748 5.88898 -0.032473 0.037962 0.007641
8.19095 7.01298 13.71241 0.082287 0.020758 -0.012775
6.36138 7.17899 2.51733 0.011407 0.020368 0.016349
6.30128 8.10329 9.62575 -0.004117 0.122766 -0.047128
8.65088 9.21306 6.59520 0.011389 -0.020726 0.026564
8.62351 9.54275 13.91772 0.008911 0.079589 0.002285
9.58184 8.14126 4.28272 0.058244 -0.027049 0.021337
9.10970 8.08260 11.38462 -0.709408 0.489915 1.671113
7.06457 8.87128 4.48811 -0.052884 0.041076 0.003764
6.74040 8.83825 12.16285 0.037885 -0.007196 0.038227
7.54638 6.06967 8.42733 -0.027060 -0.007916 0.002320
6.57590 5.62236 15.19423 -0.022395 -0.219095 -0.242025
5.05150 6.64868 7.82851 0.010423 0.021597 -0.039232
4.18276 5.71650 15.88824 0.195926 -0.088358 0.096287
5.44672 3.33249 16.20585 0.221267 0.112549 -0.025260
5.27217 2.60348 13.63118 -0.065886 -0.085922 -0.084293
8.08867 7.58781 16.37116 -0.067588 -0.047610 -0.032452
1.18835 3.56325 15.75911 0.064951 0.015185 -0.020543
1.77998 6.32078 14.82390 0.099227 -0.030512 0.025161
6.30515 5.09606 17.81609 -0.146737 0.310714 -0.344010
4.00637 6.21215 18.46120 -1.757845 0.545076 -0.157024
0.98784 1.10046 2.51593 0.003519 -0.014894 -0.014659
1.92887 2.91052 1.70251 0.007662 -0.015255 -0.007285
0.91756 5.97300 2.56970 0.010289 0.009525 -0.012519
2.02938 7.68826 1.66312 0.000609 -0.016456 0.003195
5.75480 0.82636 2.53414 0.003869 -0.013324 -0.029220
6.69750 2.58163 1.68004 0.000272 -0.011238 0.000044
5.75744 5.69562 2.54052 0.013524 0.016475 -0.012537
6.75099 7.43171 1.66419 0.004610 -0.020310 0.003033
5.99562 2.20255 13.09978 0.002484 -0.020675 -0.044367
0.77369 0.13555 14.49926 -0.046221 -0.014277 0.008033
7.49829 8.35556 16.28489 0.030847 -0.016789 0.004337
1.45261 2.62128 15.80308 0.014339 -0.008628 0.004594
1.22429 5.95675 15.53664 0.180388 -0.024239 0.121627
7.27538 5.21896 17.82140 -0.219333 0.089358 -0.070175
4.90392 6.04074 18.72463 1.072376 -0.127429 0.125262
3.98599 6.34719 17.47911 -0.036609 0.044961 0.918881
-----------------------------------------------------------------------------------
total drift: 0.029657 0.077199 0.045487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4997296660 eV
energy without entropy= -846.5113255582 energy(sigma->0) = -846.50359496
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.606 0.931 0.478 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.960 0.486 2.065
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.984 0.515 2.121
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.948 0.471 2.039
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.939
29 0.624 0.958 0.475 2.057
30 0.630 0.987 0.504 2.122
31 0.619 0.948 0.472 2.039
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.980 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.005 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.986 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.226
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.194
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.240 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.245 2.972 0.008 4.225
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.991 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.235 2.972 0.005 4.212
95 1.234 3.001 0.005 4.241
96 1.245 2.984 0.010 4.240
97 1.244 2.954 0.011 4.208
98 1.245 2.959 0.011 4.216
99 1.241 2.965 0.010 4.215
100 1.243 2.951 0.010 4.204
101 1.245 2.957 0.015 4.218
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.162 0.007 0.000 0.169
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.12 239.36 16.12 363.60
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1056.390
User time (sec): 867.918
System time (sec): 188.471
Elapsed time (sec): 1057.033
Maximum memory used (kb): 946300.
Average memory used (kb): N/A
Minor page faults: 316303
Major page faults: 0
Voluntary context switches: 23377