./iterations/neb0_image04_iter55_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 14:37:49
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 1.68
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 1.66
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 1.64 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 1.66
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 0.187 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 1.68
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 0.556- 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 1.66
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 1.64 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 0.524 0.760- 115 0.98 31 1.66
101 0.410 0.637 0.788- 116 0.96 117 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 0.746 0.536 0.761- 100 0.98
116 0.504 0.621 0.799- 101 0.96
117 0.409 0.652 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
0.300890080 0.087050680 0.608322310
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343873820 0.345833580 0.536112990
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335619710 0.589390160 0.618792060
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345880180 0.837177280 0.539435870
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812678140 0.123323190 0.617155290
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837042740 0.353840810 0.535923020
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820349760 0.657320320 0.650534560
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840246300 0.857318290 0.544695790
0.965858170 0.387619970 0.650729240
0.540057840 0.215129230 0.648834070
0.574517900 0.508029740 0.696403110
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301025340 0.186079180 0.551760140
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357749720 0.435323840 0.594684170
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196881020 0.407000790 0.513542290
0.265553040 0.071117070 0.356231120
0.148994840 0.071711240 0.636750850
0.012226590 0.145558030 0.336063180
0.895556870 0.231879510 0.658800610
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.386238210 0.689049040 0.566083020
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375245660 0.944129190 0.591142120
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186500530 0.859828140 0.519406910
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924826670 0.538640920 0.679613630
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784447140 0.201500100 0.556155350
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.922098470 0.429086860 0.585792750
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704551110 0.436358010 0.514340600
0.757023620 0.098367930 0.359767150
0.666818320 0.100772040 0.651331490
0.506479600 0.186823210 0.337860890
0.391792220 0.147138070 0.661785470
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.840815590 0.719746170 0.585347940
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884950590 0.979378140 0.594083380
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691756840 0.907033630 0.519181280
0.774439330 0.622893030 0.359716800
0.674926540 0.576687460 0.648504270
0.518404930 0.682313640 0.334156250
0.429305920 0.586744060 0.678181650
0.559254670 0.342109560 0.691691390
0.540981290 0.266948590 0.581819490
0.830100070 0.778621350 0.698753950
0.122020840 0.365693830 0.672652370
0.182771190 0.648814720 0.632840650
0.646755300 0.523771730 0.760303470
0.410392870 0.636576710 0.788086110
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
0.615277480 0.225970410 0.559115740
0.079277250 0.013854440 0.618887330
0.769590440 0.857443070 0.695118490
0.149113020 0.268991880 0.674545450
0.126035620 0.611180000 0.663308560
0.746351280 0.535839470 0.760530850
0.503540830 0.620569200 0.799170030
0.408966090 0.651565730 0.746491210
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
0.30089008 0.08705068 0.60832231
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34387382 0.34583358 0.53611299
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33561971 0.58939016 0.61879206
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34588018 0.83717728 0.53943587
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81267814 0.12332319 0.61715529
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83704274 0.35384081 0.53592302
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82034976 0.65732032 0.65053456
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84024630 0.85731829 0.54469579
0.96585817 0.38761997 0.65072924
0.54005784 0.21512923 0.64883407
0.57451790 0.50802974 0.69640311
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30102534 0.18607918 0.55176014
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35774972 0.43532384 0.59468417
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19688102 0.40700079 0.51354229
0.26555304 0.07111707 0.35623112
0.14899484 0.07171124 0.63675085
0.01222659 0.14555803 0.33606318
0.89555687 0.23187951 0.65880061
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38623821 0.68904904 0.56608302
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37524566 0.94412919 0.59114212
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18650053 0.85982814 0.51940691
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92482667 0.53864092 0.67961363
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78444714 0.20150010 0.55615535
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92209847 0.42908686 0.58579275
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70455111 0.43635801 0.51434060
0.75702362 0.09836793 0.35976715
0.66681832 0.10077204 0.65133149
0.50647960 0.18682321 0.33786089
0.39179222 0.14713807 0.66178547
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84081559 0.71974617 0.58534794
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88495059 0.97937814 0.59408338
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69175684 0.90703363 0.51918128
0.77443933 0.62289303 0.35971680
0.67492654 0.57668746 0.64850427
0.51840493 0.68231364 0.33415625
0.42930592 0.58674406 0.67818165
0.55925467 0.34210956 0.69169139
0.54098129 0.26694859 0.58181949
0.83010007 0.77862135 0.69875395
0.12202084 0.36569383 0.67265237
0.18277119 0.64881472 0.63284065
0.64675530 0.52377173 0.76030347
0.41039287 0.63657671 0.78808611
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
0.61527748 0.22597041 0.55911574
0.07927725 0.01385444 0.61888733
0.76959044 0.85744307 0.69511849
0.14911302 0.26899188 0.67454545
0.12603562 0.61118000 0.66330856
0.74635128 0.53583947 0.76053085
0.50354083 0.62056920 0.79917003
0.40896609 0.65156573 0.74649121
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.93196922 0.84824968 14.25158042
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35081654 3.36991307 12.55988357
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27038585 5.74320632 14.49686237
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.37036716 8.15772331 12.63773094
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91899585 1.20170063 14.45851664
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15641231 3.44793808 12.55543302
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99375057 6.40513954 15.24051550
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18762883 8.35398376 12.76095867
9.41163108 3.77709303 15.24507640
5.26249641 2.09628806 15.20067697
5.59828626 4.95040436 16.31510921
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93328724 1.81321508 12.92646000
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48602775 4.24193480 13.93207044
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91847166 3.96594594 12.03110444
2.58763380 0.69298749 8.34566869
1.45185340 0.69877727 14.91759515
0.11913981 1.41836402 7.87318064
8.72659272 2.25950815 15.43416987
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76362871 6.71431434 13.26201185
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65651379 9.19989695 13.84908842
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81732084 8.37844054 12.16849888
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01180702 5.24868949 15.92177065
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64390396 1.96348145 13.02942957
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98522256 4.18115967 13.72376509
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86537147 4.25201208 12.04980699
7.37668040 0.95852859 8.42850966
6.49769109 0.98195500 15.25918572
4.93529930 1.82046514 7.91529682
3.81774877 1.43376044 15.50409822
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.19317617 7.01343700 13.71334423
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62324173 9.54337400 13.91799532
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74070001 8.83842594 12.16321289
7.54638465 6.06966901 8.42733008
6.57670018 5.61942715 15.19295052
5.05150353 6.64868245 7.82850569
4.18329426 5.71742188 15.88822268
5.44955647 3.33362503 16.20472454
5.27149480 2.60123248 13.63068083
8.08876071 7.58713559 16.37018394
1.18901011 3.56343770 15.75868448
1.78098096 6.32225825 14.82598824
6.30219060 5.10379934 17.81214640
3.99899945 6.20300717 18.46302920
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
5.99546065 2.20192799 13.09878464
0.77250289 0.13500210 14.49909432
7.49913552 8.35519966 16.28501355
1.45300498 2.62114296 15.80303495
1.22813141 5.95553350 15.53978068
7.27268570 5.22139126 17.81747338
4.90666298 6.04702487 18.72269973
3.98509645 6.34906497 17.48855719
--------------------------------------------------------------------------------------------------------
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) : 0.4238296E+04 (-0.2386837E+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 = 46113.97741132
-Hartree energ DENC = -76216.08470624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28436500
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01018916
eigenvalues EBANDS = -1932.95155547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.29562018 eV
energy without entropy = 4238.28543102 energy(sigma->0) = 4238.29222379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666974E+04 (-0.4570665E+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 = 46113.97741132
-Hartree energ DENC = -76216.08470624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28436500
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02320326
eigenvalues EBANDS = -6599.93898175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.67879201 eV
energy without entropy = -428.70199527 energy(sigma->0) = -428.68652643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141241E+03 (-0.5118785E+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 = 46113.97741132
-Hartree energ DENC = -76216.08470624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28436500
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01408392
eigenvalues EBANDS = -7114.05395764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.80288723 eV
energy without entropy = -942.81697116 energy(sigma->0) = -942.80758187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231584E+02 (-0.1226937E+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 = 46113.97741132
-Hartree energ DENC = -76216.08470624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28436500
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01388892
eigenvalues EBANDS = -7126.36960651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.11873111 eV
energy without entropy = -955.13262002 energy(sigma->0) = -955.12336075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4060285E+00 (-0.4054790E+00)
number of electron 559.9999810 magnetization
augmentation part 51.9029008 magnetization
Broyden mixing:
rms(total) = 0.81289E+01 rms(broyden)= 0.81233E+01
rms(prec ) = 0.84405E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -76216.08470624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28436500
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01380944
eigenvalues EBANDS = -7126.77555552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.52475959 eV
energy without entropy = -955.53856903 energy(sigma->0) = -955.52936274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081770E+03 (-0.4706579E+02)
number of electron 559.9999842 magnetization
augmentation part 42.2618523 magnetization
Broyden mixing:
rms(total) = 0.37653E+01 rms(broyden)= 0.37630E+01
rms(prec ) = 0.37979E+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 = 46113.97741132
-Hartree energ DENC = -77519.31282999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.22832099
PAW double counting = 45926.70794737 -45530.09791280
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5775.57949027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.34778654 eV
energy without entropy = -847.35938238 energy(sigma->0) = -847.35165182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4672078E+00 (-0.1445969E+01)
number of electron 559.9999844 magnetization
augmentation part 41.5797724 magnetization
Broyden mixing:
rms(total) = 0.14610E+01 rms(broyden)= 0.14608E+01
rms(prec ) = 0.14889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.2781 1.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -77726.73148281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.40088249
PAW double counting = 65622.67456015 -65225.75230300
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5579.17841371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88057869 eV
energy without entropy = -846.89217457 energy(sigma->0) = -846.88444398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3312228E+00 (-0.9626265E-01)
number of electron 559.9999844 magnetization
augmentation part 41.7917650 magnetization
Broyden mixing:
rms(total) = 0.59441E+00 rms(broyden)= 0.59439E+00
rms(prec ) = 0.61165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0862 1.0862 2.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -77822.42129922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.34840184
PAW double counting = 75645.88923078 -75249.03100235
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5487.04086514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54935589 eV
energy without entropy = -846.56095177 energy(sigma->0) = -846.55322118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4644153E-01 (-0.4075383E-01)
number of electron 559.9999844 magnetization
augmentation part 41.7171955 magnetization
Broyden mixing:
rms(total) = 0.85418E-01 rms(broyden)= 0.85372E-01
rms(prec ) = 0.96045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.5202 1.0381 1.0381 1.4107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -77945.61542181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24902651
PAW double counting = 83503.77600401 -83107.49293130
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5369.12576996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50291436 eV
energy without entropy = -846.51451025 energy(sigma->0) = -846.50677966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5889317E-02 (-0.7441102E-02)
number of electron 559.9999844 magnetization
augmentation part 41.6734828 magnetization
Broyden mixing:
rms(total) = 0.59942E-01 rms(broyden)= 0.59912E-01
rms(prec ) = 0.68116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
2.5527 1.6554 1.0269 1.0269 0.6363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -77968.76263972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80606330
PAW double counting = 83070.70694081 -82674.38661972
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5346.57872655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50880368 eV
energy without entropy = -846.52039957 energy(sigma->0) = -846.51266897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5975733E-03 (-0.6573329E-03)
number of electron 559.9999844 magnetization
augmentation part 41.6870887 magnetization
Broyden mixing:
rms(total) = 0.34677E-01 rms(broyden)= 0.34674E-01
rms(prec ) = 0.43468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.5071 2.2148 1.0339 1.0339 1.0123 1.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -77979.00939508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90553054
PAW double counting = 82866.79341136 -82470.39355408
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5336.51037705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50820610 eV
energy without entropy = -846.51980199 energy(sigma->0) = -846.51207140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.6020104E-03 (-0.7222283E-03)
number of electron 559.9999844 magnetization
augmentation part 41.6875056 magnetization
Broyden mixing:
rms(total) = 0.12043E-01 rms(broyden)= 0.12031E-01
rms(prec ) = 0.21218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
2.9217 2.5227 1.1405 1.1405 0.8959 0.9179 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -77995.93215427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04740674
PAW double counting = 82542.89811741 -82146.43222718
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5319.79612901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50880812 eV
energy without entropy = -846.52040400 energy(sigma->0) = -846.51267341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3132845E-02 (-0.4457578E-03)
number of electron 559.9999844 magnetization
augmentation part 41.6926692 magnetization
Broyden mixing:
rms(total) = 0.13747E-01 rms(broyden)= 0.13741E-01
rms(prec ) = 0.17966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
3.1137 2.5431 1.1332 1.1332 1.1395 1.1395 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -78008.48599165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11713751
PAW double counting = 82436.32365140 -82039.80733563
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5307.36558080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51194096 eV
energy without entropy = -846.52353685 energy(sigma->0) = -846.51580626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4123441E-02 (-0.3084660E-03)
number of electron 559.9999844 magnetization
augmentation part 41.6925913 magnetization
Broyden mixing:
rms(total) = 0.97258E-02 rms(broyden)= 0.97172E-02
rms(prec ) = 0.12619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
3.4337 2.4775 2.0476 1.1213 1.1213 1.0256 0.9169 1.0051 1.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -78015.91520307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14298462
PAW double counting = 82481.54759838 -82085.02778912
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5299.96983340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51606440 eV
energy without entropy = -846.52766029 energy(sigma->0) = -846.51992970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4629087E-02 (-0.1101016E-03)
number of electron 559.9999844 magnetization
augmentation part 41.6904225 magnetization
Broyden mixing:
rms(total) = 0.34150E-02 rms(broyden)= 0.34091E-02
rms(prec ) = 0.55419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
4.7625 2.7524 2.5021 1.0834 1.0834 1.0727 1.0727 0.9002 0.9002 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -78024.00993559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17695106
PAW double counting = 82573.92215053 -82177.41010207
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5291.90593562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52069349 eV
energy without entropy = -846.53228938 energy(sigma->0) = -846.52455879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2606315E-02 (-0.4924529E-04)
number of electron 559.9999844 magnetization
augmentation part 41.6890754 magnetization
Broyden mixing:
rms(total) = 0.37836E-02 rms(broyden)= 0.37821E-02
rms(prec ) = 0.44735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
5.3364 2.8230 2.4742 1.0327 1.0327 1.2271 1.0178 1.0178 1.1032 0.9221
0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -78028.86959350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18437839
PAW double counting = 82602.44161560 -82205.93428626
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5287.05159223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52329980 eV
energy without entropy = -846.53489569 energy(sigma->0) = -846.52716510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1117596E-02 (-0.2277296E-04)
number of electron 559.9999844 magnetization
augmentation part 41.6889999 magnetization
Broyden mixing:
rms(total) = 0.25664E-02 rms(broyden)= 0.25645E-02
rms(prec ) = 0.30384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
5.6024 2.7983 2.4626 1.0078 1.0078 1.2154 1.2154 1.2837 1.0465 1.0465
0.8430 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -78030.10958573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17948410
PAW double counting = 82584.75904792 -82188.25258845
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5285.80695344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52441740 eV
energy without entropy = -846.53601329 energy(sigma->0) = -846.52828270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.6515484E-03 (-0.3122917E-05)
number of electron 559.9999844 magnetization
augmentation part 41.6893604 magnetization
Broyden mixing:
rms(total) = 0.14040E-02 rms(broyden)= 0.14038E-02
rms(prec ) = 0.18050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8507
6.7677 3.1186 2.4934 2.4934 0.9709 0.9709 1.1948 1.1948 0.8868 1.0277
1.0277 0.9561 0.9561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -78030.73243104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17591333
PAW double counting = 82574.15531808 -82177.64890851
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5285.18113900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52506895 eV
energy without entropy = -846.53666484 energy(sigma->0) = -846.52893424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6193374E-03 (-0.4193145E-05)
number of electron 559.9999844 magnetization
augmentation part 41.6896982 magnetization
Broyden mixing:
rms(total) = 0.72213E-03 rms(broyden)= 0.72136E-03
rms(prec ) = 0.88640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8454
7.0591 3.3866 2.5770 2.4799 0.9869 0.9869 1.1913 1.1913 1.0267 1.0267
1.0929 1.0929 0.8687 0.8687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -78031.51145422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17302104
PAW double counting = 82567.53427659 -82171.02879699
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5284.39891291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52568828 eV
energy without entropy = -846.53728417 energy(sigma->0) = -846.52955358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1090067E-03 (-0.3214511E-05)
number of electron 559.9999844 magnetization
augmentation part 41.6894597 magnetization
Broyden mixing:
rms(total) = 0.63529E-03 rms(broyden)= 0.63413E-03
rms(prec ) = 0.71992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8166
7.3335 3.5774 2.7896 2.4786 1.2475 1.2475 0.9823 0.9823 1.2250 0.9231
0.9231 1.0066 1.0066 0.8457 0.6800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -78031.68193063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17556322
PAW double counting = 82569.06819363 -82172.56295058
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5284.23085113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52579729 eV
energy without entropy = -846.53739318 energy(sigma->0) = -846.52966259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4680821E-04 (-0.3289043E-06)
number of electron 559.9999844 magnetization
augmentation part 41.6895594 magnetization
Broyden mixing:
rms(total) = 0.56154E-03 rms(broyden)= 0.56150E-03
rms(prec ) = 0.61050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8319
7.4579 3.8173 2.8138 2.4559 1.7526 0.9715 0.9715 1.2244 1.2244 0.9611
0.9611 1.0564 1.0564 0.8561 0.8647 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -78031.74653821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17582621
PAW double counting = 82568.19595306 -82171.68968207
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5284.16758129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52584410 eV
energy without entropy = -846.53743999 energy(sigma->0) = -846.52970940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2388766E-04 (-0.2205218E-06)
number of electron 559.9999844 magnetization
augmentation part 41.6895933 magnetization
Broyden mixing:
rms(total) = 0.25611E-03 rms(broyden)= 0.25600E-03
rms(prec ) = 0.28977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8983
7.8051 4.6406 2.9367 2.4982 2.2584 0.9852 0.9852 1.1668 1.1668 1.1129
1.0492 1.0492 0.9952 0.8503 0.8503 0.9606 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -78031.79765897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17637793
PAW double counting = 82570.48162830 -82173.97470136
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5284.11769210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52586799 eV
energy without entropy = -846.53746388 energy(sigma->0) = -846.52973328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8513154E-05 (-0.1600615E-06)
number of electron 559.9999844 magnetization
augmentation part 41.6895933 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.97741132
-Hartree energ DENC = -78031.85033268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17711623
PAW double counting = 82571.11323514 -82174.60605567
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5284.06601772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52587650 eV
energy without entropy = -846.53747239 energy(sigma->0) = -846.52974180
--------------------------------------------------------------------------------------------------------
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 -90.3355 2 -90.3161 3 -90.2367 4 -89.9605 5 -90.0930
6 -90.2320 7 -90.4157 8 -90.1990 9 -90.2568 10 -90.2585
11 -89.9345 12 -90.4661 13 -90.2198 14 -90.3444 15 -90.4734
16 -90.2977 17 -91.2161 18 -89.9741 19 -90.4241 20 -90.2034
21 -90.4979 22 -90.2597 23 -90.1869 24 -90.7011 25 -89.9549
26 -90.5953 27 -90.1978 28 -91.2376 29 -90.8300 30 -90.5941
31 -90.6853 32 -75.4478 33 -76.3581 34 -76.1654 35 -76.0368
36 -76.4591 37 -76.1468 38 -76.1568 39 -75.9415 40 -76.0696
41 -76.2972 42 -76.0788 43 -75.7597 44 -76.2152 45 -76.3509
46 -76.2182 47 -76.7655 48 -75.4745 49 -76.0070 50 -76.1160
51 -76.1693 52 -76.4299 53 -76.2121 54 -76.1731 55 -76.2068
56 -76.0584 57 -76.3402 58 -76.0596 59 -76.3554 60 -76.1379
61 -76.0879 62 -76.5851 63 -75.4774 64 -76.5260 65 -76.1470
66 -76.9603 67 -76.5110 68 -76.4507 69 -76.1306 70 -76.6544
71 -76.0807 72 -76.3945 73 -76.0650 74 -76.5791 75 -76.2904
76 -76.7877 77 -76.3069 78 -76.3718 79 -75.4997 80 -76.1320
81 -76.1015 82 -76.5690 83 -76.4962 84 -76.2592 85 -76.1743
86 -76.9650 87 -76.0574 88 -76.5601 89 -76.0482 90 -76.5237
91 -76.1958 92 -76.3181 93 -76.2048 94 -76.3443 95 -76.5684
96 -76.5232 97 -76.3973 98 -76.3737 99 -76.0242 100 -76.3164
101 -74.5627 102 -38.9349 103 -40.6667 104 -38.9703 105 -40.6252
106 -38.9483 107 -40.7135 108 -38.9751 109 -40.6972 110 -40.4792
111 -40.3566 112 -40.6446 113 -40.2451 114 -40.0893 115 -40.4931
116 -38.8633 117 -38.5877
E-fermi : -1.1859 XC(G=0): -6.1371 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.3543 2.00002
281 2.5164 -0.00000
282 3.1249 -0.00000
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300 5.5135 0.00000
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303 5.7125 0.00000
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305 5.8418 0.00000
306 5.8758 0.00000
307 5.9540 0.00000
308 6.0160 0.00000
309 6.0655 0.00000
310 6.1027 0.00000
311 6.1997 0.00000
312 6.2100 0.00000
313 6.2278 0.00000
314 6.2457 0.00000
315 6.3163 0.00000
316 6.3370 0.00000
317 6.3595 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
19.213 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 57713.97426 57569.33836-69169.52385 -35.82486 400.21456 -174.23977
Hartree 67635.17959 67271.90344-56875.12649 13.44902 444.77491 -112.96732
E(xc) -2611.16382 -2609.90195 -2611.26834 0.72130 -0.16928 -0.49824
Local ************************118138.93543 39.43277 -867.12353 252.58259
n-local -800.82624 -794.49805 -781.86811 -10.18887 -4.86726 1.24273
augment 335.12271 332.23808 329.98008 0.11733 1.94555 2.01578
Kinetic 10528.65447 10481.72292 10444.92180 0.55931 29.51397 28.70008
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0897321 -22.7184249 -40.3522883 8.2659962 4.2889114 -3.1641513
in kB -11.5884950 -16.3627555 -29.0633981 5.9535147 3.0890526 -2.2789535
external PRESSURE = -19.0048829 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
-----------------------------------------------------------------------------------------------
0.478E+01 0.112E+02 0.735E+02 -.430E+01 -.104E+02 -.734E+02 -.466E+00 -.759E+00 -.144E-01 -.572E-04 -.108E-03 -.208E-03
0.239E+01 0.782E+01 0.231E+03 -.254E+01 -.762E+01 -.231E+03 0.815E-01 -.260E+00 -.304E+00 0.107E-04 -.430E-04 0.200E-03
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0.238E+01 -.911E+01 0.508E+03 -.271E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 -.920E-05 -.302E-04 0.166E-03
0.176E+02 -.110E+01 -.767E+02 -.148E+02 0.234E+01 0.774E+02 -.291E+01 -.734E+00 -.123E+01 -.104E-03 -.334E-04 -.333E-03
0.818E+01 0.280E+00 0.375E+03 -.800E+01 -.974E-01 -.376E+03 -.195E+00 -.162E+00 0.295E+00 -.279E-04 -.608E-04 0.455E-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 0.120E-04 0.607E-04 -.178E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.679E-06 -.558E-04 -.229E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.171E-04 -.451E-04 -.696E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.204E-04 -.220E-04 0.454E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.173E-04 0.681E-04 -.115E-03
-.327E+02 0.397E+02 -.272E+02 0.384E+02 -.427E+02 0.228E+02 -.567E+01 0.308E+01 0.441E+01 0.348E-04 -.554E-04 -.146E-06
0.449E+02 0.552E+02 -.962E+02 -.507E+02 -.599E+02 0.929E+02 0.578E+01 0.470E+01 0.330E+01 -.205E-04 -.763E-04 0.437E-04
0.469E+02 -.765E+02 -.146E+03 -.518E+02 0.831E+02 0.146E+03 0.494E+01 -.665E+01 0.467E+00 -.750E-04 -.521E-04 0.112E-03
-.240E+02 0.750E+02 -.163E+03 0.264E+02 -.828E+02 0.163E+03 -.237E+01 0.778E+01 -.490E+00 0.152E-04 0.242E-04 0.255E-03
0.364E+02 0.366E+00 -.194E+03 -.411E+02 -.332E+01 0.200E+03 0.483E+01 0.294E+01 -.600E+01 -.756E-05 0.217E-04 0.293E-03
-.917E+02 -.909E+01 -.153E+03 0.996E+02 0.101E+02 0.154E+03 -.807E+01 -.965E+00 -.348E+00 -.354E-04 0.191E-04 0.159E-03
-.611E+02 -.585E+01 -.149E+03 0.701E+02 0.428E+01 0.152E+03 -.828E+01 0.151E+01 -.266E+01 -.138E-03 0.231E-04 0.117E-03
0.252E+02 -.429E+02 -.764E+02 -.258E+02 0.442E+02 0.693E+02 0.518E+00 -.123E+01 0.772E+01 -.843E-04 0.558E-04 0.294E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.492E+02 0.100E+03 0.853E-13 0.163E-12 -.909E-12 0.135E+03 0.492E+02 -.100E+03 -.310E-03 0.252E-03 0.262E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.022872 0.095544 0.049918
3.62532 1.19678 7.19420 -0.073855 -0.052903 -0.086428
2.93197 0.84825 14.25158 -0.027549 -0.014106 -0.070828
0.96230 3.86229 3.50492 -0.005590 -0.034703 -0.032981
0.89405 3.71081 10.83523 -0.096528 0.504787 -0.605786
3.40850 3.60253 5.35461 -0.015028 0.019635 -0.091340
3.35082 3.36991 12.55988 -0.093202 -0.057125 0.012562
1.23929 6.13935 8.94711 -0.104157 -0.190239 0.215089
3.68274 6.07182 7.18273 -0.027006 -0.000480 0.028524
3.27039 5.74321 14.49686 0.058080 0.064733 0.030775
1.08982 8.71998 3.43246 -0.000827 -0.011385 -0.049030
0.84398 8.52481 10.85858 0.488354 -0.298555 0.029881
3.48793 8.48349 5.35145 -0.014394 -0.032870 -0.096861
3.37037 8.15772 12.63773 -0.066334 0.023285 -0.013998
6.07189 1.67656 9.05853 0.020674 -0.050133 -0.219914
8.45604 0.95268 7.21879 0.069561 -0.032818 -0.119708
7.91900 1.20170 14.45852 0.054062 -0.004234 -0.009341
5.79779 3.58460 3.47826 0.035866 -0.018420 -0.025544
5.83046 4.12716 10.79817 -0.260595 0.862001 -0.251837
8.23616 3.37556 5.37470 0.018195 0.060557 -0.095818
8.15641 3.44794 12.55543 0.007766 -0.005678 -0.007032
6.14379 6.60354 9.02142 -0.059834 -0.077353 0.100900
8.51838 5.88055 7.14556 0.059325 0.022028 0.016828
7.99375 6.40514 15.24052 0.168567 -0.021241 -0.081246
5.86898 8.46188 3.45629 0.038126 -0.001299 -0.007472
5.73321 9.00119 10.85066 0.336141 -0.655650 0.547577
8.33456 8.27454 5.30321 0.004555 0.003922 -0.120255
8.18763 8.35398 12.76096 0.056342 -0.019156 -0.022728
9.41163 3.77709 15.24508 -0.016879 -0.039698 0.067887
5.26250 2.09629 15.20068 0.018400 -0.150793 -0.090860
5.59829 4.95040 16.31511 0.005855 0.059352 -0.151627
0.68013 0.15666 2.41968 -0.010024 -0.017760 0.021755
0.77674 0.28839 10.27115 -0.094491 -0.031004 0.021075
2.92021 2.35439 6.28671 0.005264 0.003739 0.041503
2.93329 1.81322 12.92646 -0.049645 -0.063111 -0.022284
1.48725 2.62644 2.51923 0.005658 0.039946 0.013934
1.50449 2.70336 9.72062 -0.026415 -0.168238 -0.075394
4.05737 4.77897 6.27447 0.024215 -0.071239 -0.004234
3.48603 4.24193 13.93207 -0.007632 0.160391 0.127861
4.51547 3.01862 4.31122 0.028318 -0.022292 0.015957
4.35234 3.66185 11.25916 -0.427775 -0.659901 1.124730
2.15280 4.25210 4.55288 -0.036141 0.019754 0.023845
1.91847 3.96595 12.03110 0.026959 -0.009728 -0.010842
2.58763 0.69299 8.34567 0.018086 -0.004257 -0.007795
1.45185 0.69878 14.91760 0.015371 -0.032029 -0.057958
0.11914 1.41836 7.87318 -0.028241 0.023537 -0.011154
8.72659 2.25951 15.43417 -0.014267 0.058141 -0.019020
0.47749 5.07869 2.56876 -0.005208 -0.016433 0.027770
0.67346 5.14452 10.10211 -0.273809 0.152198 -0.449824
2.98699 7.24018 6.28258 -0.013372 0.046855 -0.003859
3.76363 6.71431 13.26201 -0.039536 -0.163578 0.076217
1.59822 7.43957 2.49717 0.003000 0.001585 0.023388
1.38621 7.59228 9.65365 -0.053896 0.121620 -0.017742
4.09230 9.67716 6.28416 0.020275 -0.022970 0.028907
3.65651 9.19990 13.84909 -0.053927 0.047647 0.020520
4.62673 7.89546 4.34654 0.011015 0.003600 0.035001
4.26854 8.48829 11.32903 0.234739 -0.031905 -0.128873
2.25809 9.11915 4.50065 -0.015343 0.026071 0.035583
1.81732 8.37844 12.16850 0.006198 -0.033787 -0.006915
2.68258 5.63446 8.39551 0.062447 0.018194 -0.064404
0.26254 6.26723 7.65904 -0.012529 0.058900 -0.077049
9.01181 5.24869 15.92177 0.058731 -0.046885 -0.028033
5.41966 9.63397 2.44706 0.011461 -0.016172 0.015179
5.59094 0.79048 10.34187 0.074256 -0.050791 0.247718
7.94797 1.90773 6.00750 -0.025300 0.020742 0.046572
7.64390 1.96348 13.02943 0.012383 -0.000561 0.042878
6.32127 2.31611 2.53522 -0.017168 0.023952 0.012231
6.40232 3.17232 9.60885 0.077253 -0.053843 0.199737
8.54868 4.34355 6.64167 -0.013023 -0.087611 -0.029385
8.98522 4.18116 13.72377 0.047572 0.045742 0.025632
9.48451 3.21744 4.35364 0.048673 -0.033969 0.005768
9.20524 3.18990 11.41077 1.109606 -0.323731 -1.761803
6.96219 3.95791 4.55639 -0.038853 0.012336 0.019520
6.86537 4.25201 12.04981 0.013587 0.009926 0.019087
7.37668 0.95853 8.42851 -0.090932 0.027310 0.086937
6.49769 0.98196 15.25919 0.052244 -0.151824 -0.049493
4.93530 1.82047 7.91530 0.076681 0.017046 0.092955
3.81775 1.43376 15.50410 -0.037169 0.046616 -0.028401
5.38295 4.77343 2.47535 -0.005111 -0.004249 -0.003028
5.71103 5.65066 10.26152 -0.205464 0.056178 -0.333543
8.03299 6.78748 5.88898 -0.032600 0.038207 0.007225
8.19318 7.01344 13.71334 0.072568 0.010150 -0.025028
6.36138 7.17899 2.51733 0.011412 0.020270 0.016062
6.30128 8.10329 9.62575 -0.004214 0.123370 -0.046199
8.65088 9.21306 6.59520 0.011291 -0.020856 0.026214
8.62324 9.54337 13.91800 0.005323 0.073224 0.000559
9.58184 8.14126 4.28272 0.058419 -0.026975 0.020955
9.10970 8.08260 11.38462 -0.711858 0.489769 1.675769
7.06457 8.87128 4.48811 -0.053163 0.041108 0.003351
6.74070 8.83843 12.16321 0.032724 -0.011770 0.032622
7.54638 6.06967 8.42733 -0.027170 -0.007859 0.002042
6.57670 5.61943 15.19295 0.006808 -0.191299 -0.273637
5.05150 6.64868 7.82851 0.010390 0.021729 -0.039487
4.18329 5.71742 15.88822 0.187516 -0.086300 0.078481
5.44956 3.33363 16.20472 0.211687 0.074245 -0.026257
5.27149 2.60123 13.63068 -0.073706 -0.069694 -0.102454
8.08876 7.58714 16.37018 -0.067088 -0.054425 -0.022150
1.18901 3.56344 15.75868 0.055074 0.009465 -0.019844
1.78098 6.32226 14.82599 0.095969 -0.038543 0.026700
6.30219 5.10380 17.81215 -0.128002 0.309489 -0.279863
3.99900 6.20301 18.46303 -1.401885 0.435472 0.148786
0.98784 1.10046 2.51593 0.003504 -0.014862 -0.014543
1.92887 2.91052 1.70251 0.007642 -0.015227 -0.007176
0.91756 5.97300 2.56970 0.010250 0.009457 -0.012404
2.02938 7.68826 1.66312 0.000572 -0.016473 0.003363
5.75480 0.82636 2.53414 0.003850 -0.013295 -0.029085
6.69750 2.58163 1.68004 0.000250 -0.011206 0.000209
5.75744 5.69562 2.54052 0.013477 0.016393 -0.012403
6.75099 7.43171 1.66419 0.004613 -0.020318 0.003255
5.99546 2.20193 13.09878 0.002043 -0.020491 -0.040561
0.77250 0.13500 14.49909 -0.045568 -0.013381 0.007604
7.49914 8.35520 16.28501 0.023151 -0.007578 0.000747
1.45300 2.62114 15.80303 0.008329 0.004100 0.003336
1.22813 5.95553 15.53978 0.180828 -0.016304 0.114044
7.27269 5.22139 17.81747 -0.199125 0.089612 -0.063729
4.90666 6.04702 18.72270 0.765320 -0.065066 0.079035
3.98510 6.34906 17.48856 -0.088313 0.084702 0.653932
-----------------------------------------------------------------------------------
total drift: 0.032741 0.077607 0.041409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5258765007 eV
energy without entropy= -846.5374723898 energy(sigma->0) = -846.52974180
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.504 2.124
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 0.477 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.960 0.486 2.066
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 0.983 0.514 2.120
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 0.558 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 0.472 2.040
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 1.938
29 0.624 0.958 0.475 2.056
30 0.630 0.988 0.505 2.123
31 0.619 0.951 0.475 2.045
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 1.236 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 4.246
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 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
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 4.227
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 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.973 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 4.209
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 1.234 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 2.992 0.006 4.238
93 1.231 3.007 0.005 4.242
94 1.235 2.972 0.005 4.212
95 1.234 3.002 0.005 4.241
96 1.245 2.985 0.010 4.240
97 1.244 2.954 0.011 4.208
98 1.245 2.959 0.011 4.215
99 1.241 2.964 0.010 4.215
100 1.243 2.953 0.010 4.206
101 1.246 2.956 0.015 4.217
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 0.160 0.006 0.000 0.167
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.13 239.36 16.12 363.61
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): 1068.284
User time (sec): 883.917
System time (sec): 184.368
Elapsed time (sec): 1068.875
Maximum memory used (kb): 942812.
Average memory used (kb): N/A
Minor page faults: 314517
Major page faults: 0
Voluntary context switches: 23473