./iterations/neb0_image04_iter68_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 21:18:18
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 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
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 1.59 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 0.343 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.68
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 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
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 0.124 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 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.355 0.536- 72 1.58 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 0.821 0.656 0.650- 92 1.62 97 1.64 82 1.65 62 1.68
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 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.216 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.510 0.696- 95 1.63 92 1.63 100 1.65 94 1.65
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 0.299 0.185 0.551- 3 1.64 7 1.66
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 0.357 0.436 0.595- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.071 0.636- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.233 0.659- 17 1.65 29 1.67
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 0.688 0.566- 14 1.62 10 1.64
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 0.374 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 0.858 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 0.926 0.538 0.680- 29 1.66 24 1.68
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 0.202 0.557- 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 0.923 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 1.58 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.437 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.099 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 0.149 0.661- 30 1.62 3 1.65
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 0.843 0.720 0.585- 28 1.64 24 1.65
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 0.980 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 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.676 0.573 0.647- 24 1.62 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.589 0.678- 31 1.65 10 1.67
95 0.564 0.343 0.691- 30 1.61 31 1.63
96 0.539 0.264 0.581- 110 0.99 30 1.65
97 0.830 0.777 0.698- 112 0.97 24 1.64
98 0.123 0.366 0.672- 113 0.98 29 1.62
99 0.184 0.650 0.634- 114 0.98 10 1.63
100 0.645 0.535 0.758- 115 0.98 31 1.65
101 0.403 0.624 0.790- 117 0.96 116 0.98
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 0.225 0.559- 96 0.99
111 0.078 0.013 0.619- 45 0.98
112 0.771 0.857 0.695- 97 0.97
113 0.150 0.269 0.675- 98 0.98
114 0.132 0.610 0.665- 99 0.98
115 0.745 0.539 0.759- 100 0.98
116 0.501 0.629 0.798- 101 0.98
117 0.400 0.658 0.752- 101 0.96
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
0.299965410 0.087019910 0.607978670
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343261630 0.345114930 0.536277670
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335993230 0.590426830 0.618693940
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345613410 0.836848800 0.539357600
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812884560 0.123793690 0.617330180
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837451740 0.354501980 0.536124460
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820523730 0.655814840 0.650177750
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840806570 0.857440230 0.544782900
0.966183080 0.387705720 0.650970240
0.540464700 0.215502880 0.648601800
0.574051310 0.509970320 0.695533190
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.298996710 0.184817470 0.551062730
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356514300 0.436116100 0.594655090
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196941270 0.406908600 0.513384970
0.265553040 0.071117070 0.356231120
0.148291380 0.070805950 0.636368770
0.012226590 0.145558030 0.336063180
0.895391130 0.232546900 0.658948390
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385864410 0.688279370 0.565519130
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374466090 0.944014810 0.591056870
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186259040 0.858333030 0.519356090
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925546330 0.538420860 0.679778590
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784449150 0.202376160 0.556519830
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.923370330 0.429491200 0.585910940
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704737090 0.436726750 0.514427740
0.757023620 0.098367930 0.359767150
0.666546930 0.099476070 0.651075170
0.506479600 0.186823210 0.337860890
0.391024420 0.148891300 0.661301390
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.843137360 0.719945140 0.585455420
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884705070 0.980112330 0.594153740
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.692041770 0.906848130 0.519336750
0.774439330 0.622893030 0.359716800
0.676201810 0.573235050 0.646942410
0.518404930 0.682313640 0.334156250
0.430083110 0.588915210 0.678015360
0.563924020 0.343124460 0.691152750
0.538838870 0.264310770 0.581013960
0.829524270 0.777228610 0.698466530
0.122769770 0.366066460 0.672475420
0.183707790 0.649675570 0.633517390
0.645007620 0.534873480 0.758495090
0.403232200 0.624139060 0.790365450
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
0.614883510 0.225123080 0.558586480
0.077754800 0.013275640 0.618886210
0.770602620 0.857313280 0.695030580
0.149526870 0.269393810 0.674537510
0.132211270 0.609953960 0.665184340
0.745182470 0.538696780 0.758695230
0.501260630 0.629283390 0.798457700
0.399507170 0.658085590 0.751806750
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
0.29996541 0.08701991 0.60797867
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34326163 0.34511493 0.53627767
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33599323 0.59042683 0.61869394
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34561341 0.83684880 0.53935760
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81288456 0.12379369 0.61733018
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83745174 0.35450198 0.53612446
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82052373 0.65581484 0.65017775
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84080657 0.85744023 0.54478290
0.96618308 0.38770572 0.65097024
0.54046470 0.21550288 0.64860180
0.57405131 0.50997032 0.69553319
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29899671 0.18481747 0.55106273
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35651430 0.43611610 0.59465509
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19694127 0.40690860 0.51338497
0.26555304 0.07111707 0.35623112
0.14829138 0.07080595 0.63636877
0.01222659 0.14555803 0.33606318
0.89539113 0.23254690 0.65894839
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38586441 0.68827937 0.56551913
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37446609 0.94401481 0.59105687
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18625904 0.85833303 0.51935609
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92554633 0.53842086 0.67977859
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78444915 0.20237616 0.55651983
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92337033 0.42949120 0.58591094
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70473709 0.43672675 0.51442774
0.75702362 0.09836793 0.35976715
0.66654693 0.09947607 0.65107517
0.50647960 0.18682321 0.33786089
0.39102442 0.14889130 0.66130139
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84313736 0.71994514 0.58545542
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88470507 0.98011233 0.59415374
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69204177 0.90684813 0.51933675
0.77443933 0.62289303 0.35971680
0.67620181 0.57323505 0.64694241
0.51840493 0.68231364 0.33415625
0.43008311 0.58891521 0.67801536
0.56392402 0.34312446 0.69115275
0.53883887 0.26431077 0.58101396
0.82952427 0.77722861 0.69846653
0.12276977 0.36606646 0.67247542
0.18370779 0.64967557 0.63351739
0.64500762 0.53487348 0.75849509
0.40323220 0.62413906 0.79036545
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
0.61488351 0.22512308 0.55858648
0.07775480 0.01327564 0.61888621
0.77060262 0.85731328 0.69503058
0.14952687 0.26939381 0.67453751
0.13221127 0.60995396 0.66518434
0.74518247 0.53869678 0.75869523
0.50126063 0.62928339 0.79845770
0.39950717 0.65808559 0.75180675
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92295894 0.84794985 14.24352973
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34485117 3.36291031 12.56374164
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27402555 5.75330797 14.49456364
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36776766 8.15452250 12.63589726
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92100728 1.20628533 14.46261391
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16039774 3.45438073 12.56015229
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99544579 6.39046966 15.23215627
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19308828 8.35517198 12.76299945
9.41479711 3.77792860 15.25072247
5.26646099 2.09992902 15.19523542
5.59373966 4.96931399 16.29472900
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.91351962 1.80092057 12.91012130
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47398942 4.24965484 13.93138916
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91905876 3.96504761 12.02741879
2.58763380 0.69298749 8.34566869
1.44499866 0.68995583 14.90864391
0.11913981 1.41836402 7.87318064
8.72497770 2.26601141 15.43763202
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75998629 6.70681443 13.24880121
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64891741 9.19878239 13.84709121
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81496769 8.36387171 12.16730828
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01881961 5.24654515 15.92563528
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64392354 1.97201806 13.03796849
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.99761597 4.18509969 13.72653401
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86718372 4.25560520 12.05184848
7.37668040 0.95852859 8.42850966
6.49504658 0.96932666 15.25318074
4.93529930 1.82046514 7.91529682
3.81026708 1.45084447 15.49275735
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.21580024 7.01537583 13.71586223
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62084931 9.55052818 13.91964369
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74347646 8.83661837 12.16685519
7.54638465 6.06966901 8.42733008
6.58912682 5.58578576 15.15635976
5.05150353 6.64868245 7.82850569
4.19086745 5.73857826 15.88432689
5.49505611 3.34351454 16.19210546
5.25061838 2.57552872 13.61180913
8.08314993 7.57356429 16.36345036
1.19630793 3.56706873 15.75453895
1.79010749 6.33064665 14.84184269
6.28516065 5.21197835 17.76978025
3.92922359 6.08181073 18.51642885
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
5.99162168 2.19367133 13.08638531
0.75766765 0.12936208 14.49906808
7.50899852 8.35393494 16.28295402
1.45703767 2.62505949 15.80284893
1.28830892 5.94358657 15.58372586
7.26129645 5.24923381 17.77446907
4.88444398 6.13193872 18.70601149
3.89292571 6.41259658 17.61308796
--------------------------------------------------------------------------------------------------------
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 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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) : 0.4237825E+04 (-0.2386766E+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 = 46180.04439269
-Hartree energ DENC = -76282.87525546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20716542
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00537419
eigenvalues EBANDS = -1932.60603759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.82480726 eV
energy without entropy = 4237.83018146 energy(sigma->0) = 4237.82659866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666684E+04 (-0.4570072E+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 = 46180.04439269
-Hartree energ DENC = -76282.87525546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20716542
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02368171
eigenvalues EBANDS = -6599.31876980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.85886904 eV
energy without entropy = -428.88255075 energy(sigma->0) = -428.86676294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140557E+03 (-0.5118133E+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 = 46180.04439269
-Hartree energ DENC = -76282.87525546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20716542
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01373515
eigenvalues EBANDS = -7113.36448098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.91452677 eV
energy without entropy = -942.92826193 energy(sigma->0) = -942.91910516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231137E+02 (-0.1226518E+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 = 46180.04439269
-Hartree energ DENC = -76282.87525546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20716542
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01364826
eigenvalues EBANDS = -7125.67576594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22589863 eV
energy without entropy = -955.23954689 energy(sigma->0) = -955.23044805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4050720E+00 (-0.4045255E+00)
number of electron 559.9999863 magnetization
augmentation part 51.8934144 magnetization
Broyden mixing:
rms(total) = 0.81267E+01 rms(broyden)= 0.81211E+01
rms(prec ) = 0.84383E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -76282.87525546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20716542
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01357638
eigenvalues EBANDS = -7126.08076610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63097067 eV
energy without entropy = -955.64454705 energy(sigma->0) = -955.63549613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080956E+03 (-0.4704955E+02)
number of electron 559.9999889 magnetization
augmentation part 42.2552429 magnetization
Broyden mixing:
rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01
rms(prec ) = 0.37973E+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 = 46180.04439269
-Hartree energ DENC = -77587.84032896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.13086179
PAW double counting = 45919.48596257 -45522.85780224
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5773.22721400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.53536127 eV
energy without entropy = -847.54695716 energy(sigma->0) = -847.53922656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4633918E+00 (-0.1445628E+01)
number of electron 559.9999889 magnetization
augmentation part 41.5726310 magnetization
Broyden mixing:
rms(total) = 0.14606E+01 rms(broyden)= 0.14603E+01
rms(prec ) = 0.14885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.2782 1.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -77796.83369778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.30527573
PAW double counting = 65605.44642777 -65208.49952077
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5575.26361392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07196944 eV
energy without entropy = -847.08356528 energy(sigma->0) = -847.07583472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3329254E+00 (-0.9641024E-01)
number of electron 559.9999889 magnetization
augmentation part 41.7852543 magnetization
Broyden mixing:
rms(total) = 0.59421E+00 rms(broyden)= 0.59419E+00
rms(prec ) = 0.61150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
1.0864 1.0864 2.5022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -77893.98673609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.25235633
PAW double counting = 75619.42248011 -75222.53523200
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5481.66507192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73904405 eV
energy without entropy = -846.75063989 energy(sigma->0) = -846.74290933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4865153E-01 (-0.4080695E-01)
number of electron 559.9999889 magnetization
augmentation part 41.7105363 magnetization
Broyden mixing:
rms(total) = 0.85430E-01 rms(broyden)= 0.85385E-01
rms(prec ) = 0.96150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.5199 1.0381 1.0381 1.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78019.24087510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17243600
PAW double counting = 83482.86246945 -83086.54536764
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.71221475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69039252 eV
energy without entropy = -846.70198836 energy(sigma->0) = -846.69425780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5126022E-02 (-0.7369414E-02)
number of electron 559.9999889 magnetization
augmentation part 41.6669709 magnetization
Broyden mixing:
rms(total) = 0.59391E-01 rms(broyden)= 0.59361E-01
rms(prec ) = 0.67717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
2.5537 1.6618 1.0273 1.0273 0.6428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78042.86604100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72064949
PAW double counting = 83039.20533876 -82642.85144371
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.67718162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69551854 eV
energy without entropy = -846.70711438 energy(sigma->0) = -846.69938382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.8943406E-03 (-0.6657991E-03)
number of electron 559.9999889 magnetization
augmentation part 41.6807505 magnetization
Broyden mixing:
rms(total) = 0.34035E-01 rms(broyden)= 0.34031E-01
rms(prec ) = 0.42992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.5033 2.2301 1.0338 1.0338 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78053.72130507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82444214
PAW double counting = 82834.42110994 -82437.98653841
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.00549233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69462420 eV
energy without entropy = -846.70622004 energy(sigma->0) = -846.69848948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2577616E-03 (-0.7128519E-03)
number of electron 559.9999889 magnetization
augmentation part 41.6809538 magnetization
Broyden mixing:
rms(total) = 0.11923E-01 rms(broyden)= 0.11911E-01
rms(prec ) = 0.21177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
2.9321 2.5227 1.1445 1.1445 0.9004 0.9193 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78071.31002433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96820240
PAW double counting = 82512.13774345 -82115.63759829
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.62636472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69488196 eV
energy without entropy = -846.70647780 energy(sigma->0) = -846.69874724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.2864066E-02 (-0.4443050E-03)
number of electron 559.9999889 magnetization
augmentation part 41.6863299 magnetization
Broyden mixing:
rms(total) = 0.13679E-01 rms(broyden)= 0.13673E-01
rms(prec ) = 0.17903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
3.1214 2.5440 1.1461 1.1461 1.1417 1.1417 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78084.45598649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03946644
PAW double counting = 82409.53476222 -82012.98416641
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.60498132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69774603 eV
energy without entropy = -846.70934187 energy(sigma->0) = -846.70161131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3954475E-02 (-0.3106609E-03)
number of electron 559.9999889 magnetization
augmentation part 41.6859293 magnetization
Broyden mixing:
rms(total) = 0.96629E-02 rms(broyden)= 0.96541E-02
rms(prec ) = 0.12552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
3.4550 2.4626 2.0961 1.1285 1.1285 1.0327 0.9103 1.0076 1.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78092.24225866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06700855
PAW double counting = 82456.89520919 -82060.34232945
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5289.85248966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70170050 eV
energy without entropy = -846.71329634 energy(sigma->0) = -846.70556578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4541609E-02 (-0.1121207E-03)
number of electron 559.9999889 magnetization
augmentation part 41.6839074 magnetization
Broyden mixing:
rms(total) = 0.34803E-02 rms(broyden)= 0.34744E-02
rms(prec ) = 0.55315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7031
4.7664 2.7505 2.4908 1.0798 1.0798 1.0766 1.0766 0.9098 0.9098 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78100.73443751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10246817
PAW double counting = 82551.57378371 -82155.02805479
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.39316121
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70624211 eV
energy without entropy = -846.71783795 energy(sigma->0) = -846.71010739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2397082E-02 (-0.4520194E-04)
number of electron 559.9999889 magnetization
augmentation part 41.6825222 magnetization
Broyden mixing:
rms(total) = 0.36832E-02 rms(broyden)= 0.36818E-02
rms(prec ) = 0.44068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
5.3596 2.8222 2.4799 1.0343 1.0343 1.2519 1.0377 1.0377 1.0898 0.9061
0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78105.49492543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10941448
PAW double counting = 82574.06795765 -82177.52664022
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.63760520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70863919 eV
energy without entropy = -846.72023503 energy(sigma->0) = -846.71250447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1201649E-02 (-0.2229394E-04)
number of electron 559.9999889 magnetization
augmentation part 41.6825562 magnetization
Broyden mixing:
rms(total) = 0.25100E-02 rms(broyden)= 0.25082E-02
rms(prec ) = 0.29849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7176
5.6581 2.8113 2.4516 1.4061 1.0066 1.0066 1.2279 1.2279 1.0506 1.0506
0.8568 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78106.86203188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10470093
PAW double counting = 82558.65106582 -82162.11089410
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.26584114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70984084 eV
energy without entropy = -846.72143668 energy(sigma->0) = -846.71370612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.6943004E-03 (-0.2961515E-05)
number of electron 559.9999889 magnetization
augmentation part 41.6828365 magnetization
Broyden mixing:
rms(total) = 0.14153E-02 rms(broyden)= 0.14150E-02
rms(prec ) = 0.17937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8653
6.8288 3.1662 2.5669 2.4645 0.9763 0.9763 1.1934 1.1934 1.0481 1.0481
0.8943 0.9461 0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78107.51218384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10120637
PAW double counting = 82546.78970688 -82150.24982083
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.61260324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71053514 eV
energy without entropy = -846.72213098 energy(sigma->0) = -846.71440042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5822691E-03 (-0.4302775E-05)
number of electron 559.9999889 magnetization
augmentation part 41.6832056 magnetization
Broyden mixing:
rms(total) = 0.71562E-03 rms(broyden)= 0.71483E-03
rms(prec ) = 0.86974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8585
7.1568 3.4541 2.6052 2.4886 0.9951 0.9951 1.1978 1.1978 1.0148 1.0148
0.8654 0.8654 1.0843 1.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78108.26492892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09890328
PAW double counting = 82541.43918539 -82144.90013613
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.85730056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71111741 eV
energy without entropy = -846.72271325 energy(sigma->0) = -846.71498269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1042464E-03 (-0.3072341E-05)
number of electron 559.9999889 magnetization
augmentation part 41.6829070 magnetization
Broyden mixing:
rms(total) = 0.67245E-03 rms(broyden)= 0.67142E-03
rms(prec ) = 0.74998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8297
7.4222 3.6396 2.7966 2.4799 1.2666 1.2666 0.9875 0.9875 1.2284 0.9218
0.9218 1.0128 1.0128 0.8361 0.6651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78108.41686018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10139155
PAW double counting = 82542.68266429 -82146.14384572
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.70773111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71122166 eV
energy without entropy = -846.72281750 energy(sigma->0) = -846.71508694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4436502E-04 (-0.3540391E-06)
number of electron 559.9999889 magnetization
augmentation part 41.6830243 magnetization
Broyden mixing:
rms(total) = 0.59514E-03 rms(broyden)= 0.59510E-03
rms(prec ) = 0.64156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8485
7.5583 3.8827 2.8354 2.4600 1.8540 0.9769 0.9769 1.2005 1.2005 0.9619
0.9619 1.0590 1.0590 0.8609 0.8640 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78108.47010881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10161707
PAW double counting = 82542.29041231 -82145.75046600
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.65588011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71126602 eV
energy without entropy = -846.72286187 energy(sigma->0) = -846.71513130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2188296E-04 (-0.2378224E-06)
number of electron 559.9999889 magnetization
augmentation part 41.6830773 magnetization
Broyden mixing:
rms(total) = 0.27721E-03 rms(broyden)= 0.27711E-03
rms(prec ) = 0.30733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
7.7860 4.6814 2.9310 2.5056 2.2608 0.9915 0.9915 1.2115 1.2115 0.9635
0.9635 1.0390 1.0390 1.0375 1.0375 0.8416 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78108.50853624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10210563
PAW double counting = 82544.70012446 -82148.15947787
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.61866340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71128791 eV
energy without entropy = -846.72288375 energy(sigma->0) = -846.71515319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7051072E-05 (-0.1739183E-06)
number of electron 559.9999889 magnetization
augmentation part 41.6830773 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.04439269
-Hartree energ DENC = -78108.54856786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10272451
PAW double counting = 82545.19383277 -82148.65302382
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.57942008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71129496 eV
energy without entropy = -846.72289080 energy(sigma->0) = -846.71516024
--------------------------------------------------------------------------------------------------------
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 -90.3073 2 -90.2932 3 -90.2363 4 -89.9499 5 -90.0455
6 -90.2148 7 -90.4124 8 -90.1654 9 -90.2320 10 -90.2162
11 -89.9252 12 -90.4363 13 -90.2032 14 -90.3245 15 -90.4458
16 -90.2752 17 -91.1943 18 -89.9638 19 -90.3812 20 -90.1864
21 -90.4726 22 -90.2293 23 -90.1626 24 -90.6564 25 -89.9458
26 -90.5759 27 -90.1815 28 -91.2066 29 -90.7927 30 -90.6437
31 -90.5861 32 -75.4418 33 -76.3363 34 -76.1450 35 -76.0207
36 -76.4522 37 -76.1072 38 -76.1357 39 -75.9165 40 -76.0560
41 -76.2173 42 -76.0645 43 -75.7183 44 -76.1890 45 -76.3349
46 -76.1932 47 -76.7816 48 -75.4667 49 -75.9679 50 -76.0952
51 -76.1705 52 -76.4242 53 -76.1744 54 -76.1534 55 -76.1993
56 -76.0455 57 -76.3132 58 -76.0463 59 -76.3372 60 -76.1074
61 -76.0599 62 -76.5405 63 -75.4719 64 -76.5012 65 -76.1277
66 -76.9415 67 -76.5047 68 -76.4161 69 -76.1092 70 -76.6139
71 -76.0670 72 -76.3527 73 -76.0510 74 -76.5305 75 -76.2649
76 -76.7747 77 -76.2813 78 -76.3743 79 -75.4921 80 -76.0931
81 -76.0818 82 -76.5207 83 -76.4908 84 -76.2323 85 -76.1542
86 -76.9434 87 -76.0446 88 -76.5270 89 -76.0352 90 -76.4758
91 -76.1678 92 -76.2451 93 -76.1780 94 -76.3073 95 -76.5747
96 -76.5349 97 -76.3568 98 -76.3701 99 -76.0221 100 -76.3408
101 -74.7902 102 -38.9288 103 -40.6612 104 -38.9632 105 -40.6217
106 -38.9427 107 -40.7090 108 -38.9683 109 -40.6941 110 -40.4427
111 -40.3405 112 -40.6139 113 -40.2597 114 -40.0712 115 -40.5255
116 -38.7853 117 -39.0117
E-fermi : -1.3242 XC(G=0): -6.1372 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.4924 1.99968
281 2.5362 -0.00000
282 3.1333 -0.00000
283 3.6326 -0.00000
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286 4.4593 0.00000
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300 5.5081 0.00000
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305 5.8583 0.00000
306 5.8886 0.00000
307 5.9906 0.00000
308 6.0120 0.00000
309 6.0822 0.00000
310 6.0959 0.00000
311 6.2134 0.00000
312 6.2241 0.00000
313 6.2402 0.00000
314 6.2712 0.00000
315 6.3323 0.00000
316 6.3468 0.00000
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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
19.210 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.412 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.196 0.017 0.075 -0.080 -0.008 -0.033
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0.017 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.021 5.976 0.046 -0.009 -1.965
-0.080 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
-0.033 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 57821.73984 57628.25377-69270.13779 -12.52216 397.61198 -197.15903
Hartree 67745.63106 67333.37468-56970.35488 25.77664 445.38318 -132.67494
E(xc) -2611.07213 -2609.79839 -2611.27177 0.79303 -0.23584 -0.52876
Local ************************118332.37428 7.27784 -868.80217 295.59933
n-local -800.31038 -794.39492 -782.26102 -10.42082 -4.32369 1.68718
augment 335.00427 332.01765 330.15990 -0.11752 2.09260 1.95560
Kinetic 10527.25187 10478.57618 10448.57908 -2.89175 30.92431 28.11662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1805784 -23.5420199 -39.3150048 7.8952578 2.6503679 -3.0040015
in kB -12.3741679 -16.9559429 -28.3163034 5.6864934 1.9089053 -2.1636069
external PRESSURE = -19.2154714 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
-----------------------------------------------------------------------------------------------
0.494E+01 0.113E+02 0.738E+02 -.444E+01 -.104E+02 -.737E+02 -.471E+00 -.780E+00 -.175E-01 -.527E-04 -.100E-03 -.176E-03
0.233E+01 0.783E+01 0.232E+03 -.249E+01 -.762E+01 -.231E+03 0.805E-01 -.260E+00 -.310E+00 -.329E-05 -.626E-04 0.206E-03
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0.240E+01 -.910E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.146E+01 0.166E-04 0.252E-04 0.143E-03
0.184E+02 -.110E+01 -.760E+02 -.155E+02 0.233E+01 0.767E+02 -.302E+01 -.740E+00 -.135E+01 -.125E-03 -.608E-04 -.321E-03
0.816E+01 0.288E+00 0.375E+03 -.798E+01 -.105E+00 -.376E+03 -.195E+00 -.162E+00 0.287E+00 -.358E-04 -.526E-04 0.412E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.476E+00 -.144E-04 -.830E-04 -.219E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.194E-04 -.286E-04 -.898E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.319E-04 -.445E-04 0.527E-05
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.192E-04 0.741E-04 -.119E-03
-.336E+02 0.385E+02 -.276E+02 0.393E+02 -.414E+02 0.233E+02 -.574E+01 0.292E+01 0.431E+01 0.322E-04 -.498E-04 0.629E-05
0.449E+02 0.549E+02 -.973E+02 -.508E+02 -.596E+02 0.941E+02 0.584E+01 0.467E+01 0.322E+01 -.156E-04 -.544E-04 0.513E-04
0.457E+02 -.775E+02 -.147E+03 -.505E+02 0.842E+02 0.146E+03 0.480E+01 -.674E+01 0.428E+00 -.313E-04 -.100E-03 0.106E-03
-.240E+02 0.756E+02 -.163E+03 0.264E+02 -.835E+02 0.163E+03 -.236E+01 0.781E+01 -.521E+00 -.124E-05 0.312E-04 0.257E-03
0.340E+02 0.215E+01 -.198E+03 -.383E+02 -.521E+01 0.204E+03 0.439E+01 0.311E+01 -.621E+01 -.885E-05 0.624E-05 0.303E-03
-.917E+02 -.296E+01 -.155E+03 0.997E+02 0.339E+01 0.155E+03 -.814E+01 -.340E+00 -.346E+00 -.765E-05 0.579E-05 0.149E-03
-.625E+02 -.238E+02 -.142E+03 0.705E+02 0.240E+02 0.144E+03 -.805E+01 -.292E+00 -.179E+01 -.168E-03 0.158E-05 0.962E-04
0.266E+02 -.561E+02 -.709E+02 -.276E+02 0.593E+02 0.623E+02 0.601E+00 -.291E+01 0.807E+01 -.853E-04 0.141E-04 0.289E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.585E+02 0.961E+02 0.675E-13 0.995E-13 -.853E-13 0.136E+03 0.586E+02 -.960E+02 -.181E-03 0.999E-04 0.268E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.029929 0.115777 0.056234
3.62532 1.19678 7.19420 -0.073938 -0.051126 -0.075319
2.92296 0.84795 14.24353 0.026703 -0.006511 -0.036333
0.96230 3.86229 3.50492 -0.005538 -0.034536 -0.021284
0.89405 3.71081 10.83523 -0.131020 0.492888 -0.656905
3.40850 3.60253 5.35461 -0.014521 0.020469 -0.078800
3.34485 3.36291 12.56374 0.062765 -0.000947 -0.089489
1.23929 6.13935 8.94711 -0.103911 -0.189466 0.231686
3.68274 6.07182 7.18273 -0.028489 -0.001761 0.043225
3.27403 5.75331 14.49456 0.160424 -0.049282 0.050874
1.08982 8.71998 3.43246 -0.001025 -0.011732 -0.036018
0.84398 8.52481 10.85858 0.465089 -0.337470 -0.007422
3.48793 8.48349 5.35145 -0.014558 -0.034109 -0.083967
3.36777 8.15452 12.63590 -0.014724 0.055969 -0.073071
6.07189 1.67656 9.05853 0.022070 -0.036843 -0.212956
8.45604 0.95268 7.21879 0.070313 -0.031241 -0.109642
7.92101 1.20629 14.46261 -0.026295 -0.034001 -0.019474
5.79779 3.58460 3.47826 0.035274 -0.017651 -0.013470
5.83046 4.12716 10.79817 -0.259699 0.858334 -0.166596
8.23616 3.37556 5.37470 0.018580 0.060690 -0.083448
8.16040 3.45438 12.56015 0.027956 0.021333 -0.039433
6.14379 6.60354 9.02142 -0.062024 -0.088522 0.114536
8.51838 5.88055 7.14556 0.062422 0.023363 0.030075
7.99545 6.39047 15.23216 0.200144 0.082025 -0.076804
5.86898 8.46188 3.45629 0.038056 -0.001882 0.006020
5.73321 9.00119 10.85066 0.395930 -0.674441 0.627100
8.33456 8.27454 5.30321 0.004744 0.001675 -0.107672
8.19309 8.35517 12.76300 0.003891 -0.027384 -0.006905
9.41480 3.77793 15.25072 0.040039 0.028662 -0.025897
5.26646 2.09993 15.19524 -0.014149 -0.169516 -0.120392
5.59374 4.96931 16.29473 -0.019895 0.003534 -0.312329
0.68013 0.15666 2.41968 -0.010297 -0.016628 0.016324
0.77674 0.28839 10.27115 -0.085890 -0.045321 0.041015
2.92021 2.35439 6.28671 0.005245 0.005886 0.035531
2.91352 1.80092 12.91012 -0.010554 0.088951 0.027731
1.48725 2.62644 2.51923 0.005989 0.038030 0.009442
1.50449 2.70336 9.72062 -0.032580 -0.184002 -0.093791
4.05737 4.77897 6.27447 0.024097 -0.074588 -0.011212
3.47399 4.24965 13.93139 0.070375 -0.041980 0.104321
4.51547 3.01862 4.31122 0.031350 -0.022371 0.009575
4.35234 3.66185 11.25916 -0.497673 -0.687064 1.217567
2.15280 4.25210 4.55288 -0.039326 0.019900 0.017376
1.91906 3.96505 12.02742 0.039452 0.013062 0.045121
2.58763 0.69299 8.34567 0.019772 -0.006370 -0.012676
1.44500 0.68996 14.90864 0.007861 0.010646 0.021784
0.11914 1.41836 7.87318 -0.031856 0.020162 -0.015637
8.72498 2.26601 15.43763 -0.027444 -0.016370 0.039474
0.47749 5.07869 2.56876 -0.005414 -0.014681 0.023375
0.67346 5.14452 10.10211 -0.277276 0.159496 -0.459968
2.98699 7.24018 6.28258 -0.013261 0.051075 -0.011145
3.75999 6.70681 13.24880 -0.000465 -0.050338 0.062586
1.59822 7.43957 2.49717 0.003623 0.000586 0.018466
1.38621 7.59228 9.65365 -0.057630 0.123116 -0.039584
4.09230 9.67716 6.28416 0.020190 -0.025779 0.022977
3.64892 9.19878 13.84709 -0.017058 0.003048 0.045418
4.62673 7.89546 4.34654 0.014339 0.004245 0.027981
4.26854 8.48829 11.32903 0.227767 -0.018888 -0.114303
2.25809 9.11915 4.50065 -0.018592 0.026553 0.028683
1.81497 8.36387 12.16731 -0.005231 0.022234 0.002270
2.68258 5.63446 8.39551 0.066136 0.019461 -0.073012
0.26254 6.26723 7.65904 -0.017398 0.058578 -0.085340
9.01882 5.24655 15.92564 -0.023925 -0.037027 0.046040
5.41966 9.63397 2.44706 0.011128 -0.014858 0.009241
5.59094 0.79048 10.34187 0.079362 -0.060080 0.256186
7.94797 1.90773 6.00750 -0.025623 0.022901 0.041170
7.64392 1.97202 13.03797 -0.006341 0.042563 0.018158
6.32127 2.31611 2.53522 -0.016643 0.021795 0.007526
6.40232 3.17232 9.60885 0.086872 -0.058217 0.195702
8.54868 4.34355 6.64167 -0.013902 -0.091044 -0.036183
8.99762 4.18510 13.72653 0.004823 -0.000767 -0.032887
9.48451 3.21744 4.35364 0.051579 -0.033385 -0.000414
9.20524 3.18990 11.41077 1.054066 -0.318235 -1.702370
6.96219 3.95791 4.55639 -0.041908 0.012466 0.013036
6.86718 4.25561 12.05185 0.005706 -0.015583 -0.003686
7.37668 0.95853 8.42851 -0.089090 0.025260 0.082311
6.49505 0.96933 15.25318 -0.017124 0.029432 -0.025685
4.93530 1.82047 7.91530 0.074861 0.014540 0.088344
3.81027 1.45084 15.49276 -0.002351 0.055349 -0.013503
5.38295 4.77343 2.47535 -0.004921 -0.002681 -0.007649
5.71103 5.65066 10.26152 -0.199299 0.067507 -0.346257
8.03299 6.78748 5.88898 -0.033330 0.041856 0.000335
8.21580 7.01538 13.71586 0.025189 0.027110 -0.091976
6.36138 7.17899 2.51733 0.011879 0.019306 0.011054
6.30128 8.10329 9.62575 -0.003711 0.131053 -0.041854
8.65088 9.21306 6.59520 0.010762 -0.023287 0.020283
8.62085 9.55053 13.91964 0.083113 -0.014277 -0.022994
9.58184 8.14126 4.28272 0.061713 -0.025832 0.014314
9.10970 8.08260 11.38462 -0.687861 0.516520 1.649786
7.06457 8.87128 4.48811 -0.056550 0.041661 -0.003375
6.74348 8.83662 12.16686 -0.025409 -0.005715 -0.036298
7.54638 6.06967 8.42733 -0.024409 -0.007040 -0.004868
6.58913 5.58579 15.15636 0.055163 -0.044802 -0.351913
5.05150 6.64868 7.82851 0.008656 0.023435 -0.045608
4.19087 5.73858 15.88433 0.032488 -0.017075 0.005201
5.49506 3.34351 16.19211 0.062896 -0.053207 -0.051641
5.25062 2.57553 13.61181 0.003224 -0.062439 -0.037828
8.08315 7.57356 16.36345 -0.107290 -0.059417 0.007423
1.19631 3.56707 15.75454 0.022596 -0.007533 0.003642
1.79011 6.33065 14.84184 0.000721 -0.073003 0.133790
6.28516 5.21198 17.76978 -0.033293 0.268220 0.047244
3.92922 6.08181 18.51643 -0.152792 0.086085 0.951764
0.98784 1.10046 2.51593 0.003602 -0.014394 -0.013307
1.92887 2.91052 1.70251 0.007773 -0.014637 -0.005699
0.91756 5.97300 2.56970 0.009971 0.008443 -0.011242
2.02938 7.68826 1.66312 0.000541 -0.016627 0.005584
5.75480 0.82636 2.53414 0.003957 -0.012842 -0.027739
6.69750 2.58163 1.68004 0.000252 -0.010566 0.001994
5.75744 5.69562 2.54052 0.013219 0.015327 -0.011258
6.75099 7.43171 1.66419 0.004889 -0.020470 0.005526
5.99162 2.19367 13.08639 -0.052126 0.028372 -0.011347
0.75767 0.12936 14.49907 -0.020415 -0.021511 -0.017526
7.50900 8.35393 16.28295 0.029358 -0.054284 -0.039532
1.45704 2.62506 15.80285 0.046200 -0.023934 0.011602
1.28831 5.94359 15.58373 0.103617 0.052652 0.043495
7.26130 5.24923 17.77447 -0.143960 0.080870 -0.028924
4.88444 6.13194 18.70601 -0.038355 -0.116166 0.264267
3.89293 6.41260 17.61309 -0.432346 0.271263 -0.517922
-----------------------------------------------------------------------------------
total drift: 0.032188 0.069043 0.058825
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7112949568 eV
energy without entropy= -846.7228907991 energy(sigma->0) = -846.71516024
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.986 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.964 0.489 2.075
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.515 2.122
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.556 2.222
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 0.615 0.964 0.500 2.079
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.625 0.960 0.477 2.062
30 0.628 0.978 0.495 2.102
31 0.621 0.961 0.485 2.067
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.237 2.976 0.006 4.219
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 1.235 3.005 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
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 2.987 0.006 4.228
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 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 0.006 4.196
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 2.992 0.007 4.241
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 2.997 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.221
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 1.229 2.975 0.005 4.209
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 1.233 2.951 0.005 4.189
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 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.240 2.991 0.007 4.237
93 1.231 3.007 0.005 4.242
94 1.236 2.972 0.006 4.213
95 1.233 2.997 0.005 4.236
96 1.244 2.983 0.010 4.238
97 1.243 2.955 0.011 4.208
98 1.245 2.959 0.011 4.216
99 1.243 2.962 0.010 4.215
100 1.242 2.960 0.010 4.212
101 1.252 2.947 0.016 4.214
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 0.146 0.006 0.000 0.153
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 0.155 0.006 0.000 0.162
117 0.160 0.006 0.000 0.166
--------------------------------------------------
tot 108.13 239.34 16.12 363.60
total amount of memory used by VASP MPI-rank0 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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): 1088.174
User time (sec): 901.367
System time (sec): 186.807
Elapsed time (sec): 1088.395
Maximum memory used (kb): 946932.
Average memory used (kb): N/A
Minor page faults: 308502
Major page faults: 0
Voluntary context switches: 22745