./iterations/neb0_image04_iter70_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 22:18:01
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 1.63 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 1.66
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 0.124 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 0.838 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 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.858 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.510 0.695- 95 1.64 92 1.64 94 1.65 100 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 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.68
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 0.565- 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 1.69
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.203 0.557- 17 1.64 21 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 0.924 0.430 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 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.980 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 0.677 0.573 0.646- 24 1.62 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.589 0.678- 31 1.65 10 1.66
95 0.564 0.343 0.691- 30 1.61 31 1.64
96 0.538 0.264 0.581- 110 0.99 30 1.65
97 0.829 0.777 0.699- 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 0.644 0.537 0.758- 115 0.98 31 1.65
101 0.403 0.623 0.791- 117 0.97 116 0.97
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 0.270 0.675- 98 0.98
114 0.133 0.610 0.665- 99 0.98
115 0.745 0.539 0.758- 100 0.98
116 0.501 0.630 0.799- 101 0.97
117 0.398 0.659 0.752- 101 0.97
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
0.299848940 0.086994180 0.607897240
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343346370 0.345147960 0.536330040
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.336236900 0.590373730 0.618705760
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345652290 0.836808200 0.539354940
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813026300 0.123849920 0.617348430
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837526060 0.354644010 0.536153060
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820734870 0.655723540 0.650120360
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840883200 0.857689440 0.544746000
0.966316840 0.387560500 0.650940350
0.540357970 0.215385100 0.648495740
0.573885360 0.510248290 0.695231200
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.298790610 0.184858810 0.551009590
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356511960 0.435981980 0.594687400
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196966770 0.406917210 0.513391050
0.265553040 0.071117070 0.356231120
0.148263470 0.070692880 0.636318890
0.012226590 0.145558030 0.336063180
0.895268700 0.232660380 0.658982370
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385890380 0.688329610 0.565498870
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374337640 0.943918950 0.591060430
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186263520 0.858167830 0.519367050
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925679820 0.538200390 0.679856330
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784401810 0.202534400 0.556566430
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.923516290 0.429560290 0.585927740
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704765160 0.436736780 0.514428070
0.757023620 0.098367930 0.359767150
0.666669960 0.099362750 0.651084910
0.506479600 0.186823210 0.337860890
0.390739780 0.149119080 0.661272320
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.843400770 0.719954170 0.585367640
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884691330 0.980130550 0.594163590
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.692015620 0.906770080 0.519319740
0.774439330 0.622893030 0.359716800
0.676604250 0.573063630 0.646485540
0.518404930 0.682313640 0.334156250
0.430413750 0.588996340 0.677913020
0.564266680 0.343024850 0.691078430
0.538471900 0.264131460 0.580834520
0.829407470 0.777050720 0.698508200
0.122815220 0.366089010 0.672460240
0.184083720 0.649725150 0.633683020
0.644480930 0.536733140 0.758405270
0.402949730 0.622705350 0.790748490
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
0.614818510 0.225020350 0.558524310
0.077593610 0.013244170 0.618888340
0.770715480 0.857359370 0.694999240
0.149576620 0.269500040 0.674530530
0.133018440 0.609854240 0.665462930
0.744926190 0.539189980 0.758354050
0.500832550 0.630099500 0.798628870
0.397769720 0.658642880 0.752366660
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
0.29984894 0.08699418 0.60789724
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34334637 0.34514796 0.53633004
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33623690 0.59037373 0.61870576
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34565229 0.83680820 0.53935494
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81302630 0.12384992 0.61734843
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83752606 0.35464401 0.53615306
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82073487 0.65572354 0.65012036
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84088320 0.85768944 0.54474600
0.96631684 0.38756050 0.65094035
0.54035797 0.21538510 0.64849574
0.57388536 0.51024829 0.69523120
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29879061 0.18485881 0.55100959
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35651196 0.43598198 0.59468740
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19696677 0.40691721 0.51339105
0.26555304 0.07111707 0.35623112
0.14826347 0.07069288 0.63631889
0.01222659 0.14555803 0.33606318
0.89526870 0.23266038 0.65898237
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38589038 0.68832961 0.56549887
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37433764 0.94391895 0.59106043
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18626352 0.85816783 0.51936705
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92567982 0.53820039 0.67985633
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78440181 0.20253440 0.55656643
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92351629 0.42956029 0.58592774
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70476516 0.43673678 0.51442807
0.75702362 0.09836793 0.35976715
0.66666996 0.09936275 0.65108491
0.50647960 0.18682321 0.33786089
0.39073978 0.14911908 0.66127232
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84340077 0.71995417 0.58536764
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88469133 0.98013055 0.59416359
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69201562 0.90677008 0.51931974
0.77443933 0.62289303 0.35971680
0.67660425 0.57306363 0.64648554
0.51840493 0.68231364 0.33415625
0.43041375 0.58899634 0.67791302
0.56426668 0.34302485 0.69107843
0.53847190 0.26413146 0.58083452
0.82940747 0.77705072 0.69850820
0.12281522 0.36608901 0.67246024
0.18408372 0.64972515 0.63368302
0.64448093 0.53673314 0.75840527
0.40294973 0.62270535 0.79074849
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
0.61481851 0.22502035 0.55852431
0.07759361 0.01324417 0.61888834
0.77071548 0.85735937 0.69499924
0.14957662 0.26950004 0.67453053
0.13301844 0.60985424 0.66546293
0.74492619 0.53918998 0.75835405
0.50083255 0.63009950 0.79862887
0.39776972 0.65864288 0.75236666
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92182402 0.84769913 14.24162201
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34567690 3.36323217 12.56496855
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27639995 5.75279054 14.49484056
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36814652 8.15412688 12.63583494
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92238844 1.20683325 14.46304147
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16112194 3.45576472 12.56082232
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99750321 6.38958001 15.23081176
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19383498 8.35760036 12.76213497
9.41610051 3.77651353 15.25002222
5.26542097 2.09878134 15.19275068
5.59212259 4.97202262 16.28765408
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.91151132 1.80132340 12.90887635
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47396662 4.24834793 13.93214611
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91930724 3.96513151 12.02756123
2.58763380 0.69298749 8.34566869
1.44472670 0.68885404 14.90747533
0.11913981 1.41836402 7.87318064
8.72378470 2.26711719 15.43842809
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76023935 6.70730399 13.24832657
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64766575 9.19784830 13.84717461
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81501134 8.36226195 12.16756505
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.02012038 5.24439682 15.92745655
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64346225 1.97356000 13.03906022
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.99903825 4.18577293 13.72692760
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86745724 4.25570294 12.05185621
7.37668040 0.95852859 8.42850966
6.49624542 0.96822243 15.25340892
4.93529930 1.82046514 7.91529682
3.80749345 1.45306403 15.49207631
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.21836699 7.01546382 13.71380575
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62071542 9.55070572 13.91987445
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74322165 8.83585783 12.16645669
7.54638465 6.06966901 8.42733008
6.59304833 5.58411539 15.14565636
5.05150353 6.64868245 7.82850569
4.19408931 5.73936882 15.88192930
5.49839510 3.34254391 16.19036431
5.24704250 2.57378147 13.60760527
8.08201180 7.57183087 16.36442659
1.19675080 3.56728846 15.75418332
1.79377067 6.33112977 14.84572301
6.28002842 5.23009947 17.76767598
3.92647111 6.06784020 18.52540258
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
5.99098830 2.19267030 13.08492881
0.75609697 0.12905543 14.49911799
7.51009827 8.35438406 16.28221979
1.45752245 2.62609463 15.80268541
1.29617425 5.94261487 15.59025258
7.25879917 5.25403971 17.76647601
4.88027263 6.13989116 18.71002161
3.87599544 6.41802699 17.62620535
--------------------------------------------------------------------------------------------------------
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 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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) : 0.4237535E+04 (-0.2386720E+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 = 46188.56024574
-Hartree energ DENC = -76292.09040454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17721877
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00675713
eigenvalues EBANDS = -1932.16541874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.53480051 eV
energy without entropy = 4237.54155765 energy(sigma->0) = 4237.53705289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4666510E+04 (-0.4569730E+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 = 46188.56024574
-Hartree energ DENC = -76292.09040454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17721877
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02208642
eigenvalues EBANDS = -6598.70444245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.97537965 eV
energy without entropy = -428.99746607 energy(sigma->0) = -428.98274179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139341E+03 (-0.5117055E+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 = 46188.56024574
-Hartree energ DENC = -76292.09040454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17721877
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01328664
eigenvalues EBANDS = -7112.62973326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.90947023 eV
energy without entropy = -942.92275687 energy(sigma->0) = -942.91389911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1230060E+02 (-0.1225485E+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 = 46188.56024574
-Hartree energ DENC = -76292.09040454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17721877
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01321883
eigenvalues EBANDS = -7124.93026952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21007430 eV
energy without entropy = -955.22329314 energy(sigma->0) = -955.21448058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4052190E+00 (-0.4046880E+00)
number of electron 559.9999842 magnetization
augmentation part 51.8890618 magnetization
Broyden mixing:
rms(total) = 0.81252E+01 rms(broyden)= 0.81195E+01
rms(prec ) = 0.84367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -76292.09040454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17721877
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01316092
eigenvalues EBANDS = -7125.33543061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.61529331 eV
energy without entropy = -955.62845422 energy(sigma->0) = -955.61968028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080604E+03 (-0.4704293E+02)
number of electron 559.9999871 magnetization
augmentation part 42.2500169 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -77596.71627040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08954776
PAW double counting = 45913.14002101 -45516.50406529
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5772.85308904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.55484335 eV
energy without entropy = -847.56643922 energy(sigma->0) = -847.55870864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4601502E+00 (-0.1444837E+01)
number of electron 559.9999873 magnetization
augmentation part 41.5684541 magnetization
Broyden mixing:
rms(total) = 0.14605E+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= 1.2781
1.2781 1.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -77805.51291722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.25236862
PAW double counting = 65589.29752707 -65192.33626463
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5575.08441953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09469311 eV
energy without entropy = -847.10628894 energy(sigma->0) = -847.09855839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3325317E+00 (-0.9649783E-01)
number of electron 559.9999872 magnetization
augmentation part 41.7810300 magnetization
Broyden mixing:
rms(total) = 0.59419E+00 rms(broyden)= 0.59417E+00
rms(prec ) = 0.61147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
1.0862 1.0862 2.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -77902.67290494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.19983934
PAW double counting = 75598.52747246 -75201.62451929
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5481.48106150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76216137 eV
energy without entropy = -846.77375720 energy(sigma->0) = -846.76602665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4859565E-01 (-0.4074257E-01)
number of electron 559.9999873 magnetization
augmentation part 41.7062338 magnetization
Broyden mixing:
rms(total) = 0.85345E-01 rms(broyden)= 0.85299E-01
rms(prec ) = 0.96060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
2.5205 1.0377 1.0377 1.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78027.83002197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11580327
PAW double counting = 83453.63037271 -83057.29568062
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.62305169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71356572 eV
energy without entropy = -846.72516156 energy(sigma->0) = -846.71743100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5245100E-02 (-0.7357634E-02)
number of electron 559.9999873 magnetization
augmentation part 41.6627200 magnetization
Broyden mixing:
rms(total) = 0.59428E-01 rms(broyden)= 0.59398E-01
rms(prec ) = 0.67726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
2.5544 1.6577 1.0265 1.0265 0.6449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78051.51314500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66787078
PAW double counting = 83018.38241517 -82622.01114379
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.53382055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71881082 eV
energy without entropy = -846.73040666 energy(sigma->0) = -846.72267610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7906736E-03 (-0.6651243E-03)
number of electron 559.9999873 magnetization
augmentation part 41.6765709 magnetization
Broyden mixing:
rms(total) = 0.34045E-01 rms(broyden)= 0.34041E-01
rms(prec ) = 0.42974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.5039 2.2288 1.0340 1.0340 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78062.35148509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77114673
PAW double counting = 82813.48608049 -82417.03414547
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.87862938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71802015 eV
energy without entropy = -846.72961598 energy(sigma->0) = -846.72188542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3675250E-03 (-0.7128018E-03)
number of electron 559.9999873 magnetization
augmentation part 41.6766911 magnetization
Broyden mixing:
rms(total) = 0.11912E-01 rms(broyden)= 0.11899E-01
rms(prec ) = 0.21138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.9312 2.5230 1.1441 1.1441 0.9016 0.9179 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78079.96643776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91551755
PAW double counting = 82489.51857296 -82093.00108888
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.47396412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71838767 eV
energy without entropy = -846.72998351 energy(sigma->0) = -846.72225295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2851261E-02 (-0.4410000E-03)
number of electron 559.9999873 magnetization
augmentation part 41.6821053 magnetization
Broyden mixing:
rms(total) = 0.13680E-01 rms(broyden)= 0.13674E-01
rms(prec ) = 0.17895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
3.1199 2.5438 1.1446 1.1446 1.1414 1.1414 0.8888 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78093.07250791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98652413
PAW double counting = 82386.68472062 -81990.11686507
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.49212327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72123893 eV
energy without entropy = -846.73283477 energy(sigma->0) = -846.72510421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3934152E-02 (-0.3112974E-03)
number of electron 559.9999873 magnetization
augmentation part 41.6816781 magnetization
Broyden mixing:
rms(total) = 0.96760E-02 rms(broyden)= 0.96672E-02
rms(prec ) = 0.12558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
3.4566 2.4584 2.1086 1.1278 1.1278 1.0333 0.9118 1.0071 1.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78100.86181474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01423121
PAW double counting = 82434.02431018 -82037.45436271
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5289.73654960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72517308 eV
energy without entropy = -846.73676892 energy(sigma->0) = -846.72903836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4547556E-02 (-0.1142384E-03)
number of electron 559.9999873 magnetization
augmentation part 41.6796567 magnetization
Broyden mixing:
rms(total) = 0.35105E-02 rms(broyden)= 0.35046E-02
rms(prec ) = 0.55306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7016
4.7561 2.7501 2.4894 1.0778 1.0778 1.0764 1.0764 0.9102 0.9102 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78109.42324664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05010378
PAW double counting = 82529.67955284 -82133.11670503
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.20843817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72972064 eV
energy without entropy = -846.74131648 energy(sigma->0) = -846.73358592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2351062E-02 (-0.4449392E-04)
number of electron 559.9999873 magnetization
augmentation part 41.6782708 magnetization
Broyden mixing:
rms(total) = 0.36733E-02 rms(broyden)= 0.36719E-02
rms(prec ) = 0.44013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7228
5.3474 2.8198 2.4807 1.0303 1.0303 1.2364 1.0385 1.0385 1.0929 0.8989
0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78114.10923630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05683284
PAW double counting = 82550.88843907 -82154.32994611
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.52717378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73207170 eV
energy without entropy = -846.74366754 energy(sigma->0) = -846.73593698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1196852E-02 (-0.2188821E-04)
number of electron 559.9999873 magnetization
augmentation part 41.6783088 magnetization
Broyden mixing:
rms(total) = 0.24998E-02 rms(broyden)= 0.24979E-02
rms(prec ) = 0.29778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7199
5.6603 2.8127 2.4520 1.3974 1.0041 1.0041 1.2435 1.2435 1.0516 1.0516
0.8592 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78115.48402817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05228422
PAW double counting = 82535.95630401 -82139.39895544
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.14788575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73326855 eV
energy without entropy = -846.74486439 energy(sigma->0) = -846.73713383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.7075513E-03 (-0.2919540E-05)
number of electron 559.9999873 magnetization
augmentation part 41.6785862 magnetization
Broyden mixing:
rms(total) = 0.14070E-02 rms(broyden)= 0.14068E-02
rms(prec ) = 0.17848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8666
6.8344 3.1752 2.5712 2.4626 0.9756 0.9756 1.1925 1.1925 1.0466 1.0466
0.8963 0.9481 0.9481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78116.15133426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04874923
PAW double counting = 82524.07107784 -82127.51403926
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.47744223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73397610 eV
energy without entropy = -846.74557194 energy(sigma->0) = -846.73784138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5787926E-03 (-0.4247213E-05)
number of electron 559.9999873 magnetization
augmentation part 41.6789532 magnetization
Broyden mixing:
rms(total) = 0.71460E-03 rms(broyden)= 0.71384E-03
rms(prec ) = 0.86805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8604
7.1544 3.4588 2.6084 2.4874 0.9951 0.9951 1.2049 1.2049 1.0168 1.0168
0.8668 0.8668 1.0844 1.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78116.90315862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04645455
PAW double counting = 82518.57277108 -82122.01653442
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.72310005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73455490 eV
energy without entropy = -846.74615074 energy(sigma->0) = -846.73842018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1045599E-03 (-0.3121454E-05)
number of electron 559.9999873 magnetization
augmentation part 41.6786612 magnetization
Broyden mixing:
rms(total) = 0.67997E-03 rms(broyden)= 0.67891E-03
rms(prec ) = 0.75612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8289
7.4129 3.6366 2.7972 2.4800 1.2715 1.2715 0.9876 0.9876 1.2172 0.9252
0.9252 1.0112 1.0112 0.8406 0.6575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78117.05187065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04894530
PAW double counting = 82519.81801803 -82123.26198287
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.57678184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73465946 eV
energy without entropy = -846.74625530 energy(sigma->0) = -846.73852474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4316973E-04 (-0.3517893E-06)
number of electron 559.9999873 magnetization
augmentation part 41.6787789 magnetization
Broyden mixing:
rms(total) = 0.60672E-03 rms(broyden)= 0.60668E-03
rms(prec ) = 0.65269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8475
7.5416 3.8730 2.8375 2.4610 1.8508 0.9768 0.9768 1.2044 1.2044 0.9567
0.9567 1.0596 1.0596 0.8633 0.8695 0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78117.10416984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04914916
PAW double counting = 82519.39620563 -82122.83904911
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.52585104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73470263 eV
energy without entropy = -846.74629847 energy(sigma->0) = -846.73856791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2167486E-04 (-0.2376614E-06)
number of electron 559.9999873 magnetization
augmentation part 41.6788303 magnetization
Broyden mixing:
rms(total) = 0.28025E-03 rms(broyden)= 0.28014E-03
rms(prec ) = 0.30999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9038
7.7973 4.6983 2.9331 2.5072 2.2594 0.9918 0.9918 1.2206 1.2206 1.0388
1.0388 1.0329 1.0329 0.8462 0.8462 0.9541 0.9541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78117.14188636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04964113
PAW double counting = 82521.79644386 -82125.23858831
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.48934720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73472430 eV
energy without entropy = -846.74632014 energy(sigma->0) = -846.73858958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6865856E-05 (-0.1770044E-06)
number of electron 559.9999873 magnetization
augmentation part 41.6788303 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.56024574
-Hartree energ DENC = -78117.18271538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05022331
PAW double counting = 82522.27211536 -82125.71408911
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.44927792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73473117 eV
energy without entropy = -846.74632701 energy(sigma->0) = -846.73859645
--------------------------------------------------------------------------------------------------------
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)
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6 -90.2136 7 -90.4146 8 -90.1644 9 -90.2309 10 -90.2284
11 -89.9239 12 -90.4374 13 -90.2021 14 -90.3245 15 -90.4455
16 -90.2745 17 -91.1996 18 -89.9624 19 -90.3801 20 -90.1852
21 -90.4753 22 -90.2284 23 -90.1616 24 -90.6491 25 -89.9445
26 -90.5763 27 -90.1805 28 -91.2037 29 -90.7874 30 -90.6574
31 -90.5896 32 -75.4405 33 -76.3379 34 -76.1440 35 -76.0216
36 -76.4507 37 -76.1059 38 -76.1346 39 -75.9348 40 -76.0548
41 -76.2143 42 -76.0633 43 -75.7119 44 -76.1885 45 -76.3388
46 -76.1928 47 -76.7922 48 -75.4651 49 -75.9666 50 -76.0942
51 -76.1771 52 -76.4229 53 -76.1736 54 -76.1524 55 -76.2069
56 -76.0443 57 -76.3154 58 -76.0452 59 -76.3360 60 -76.1062
61 -76.0589 62 -76.5250 63 -75.4706 64 -76.5018 65 -76.1268
66 -76.9457 67 -76.5032 68 -76.4152 69 -76.1081 70 -76.6188
71 -76.0658 72 -76.3529 73 -76.0498 74 -76.5292 75 -76.2645
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91 -76.1668 92 -76.2351 93 -76.1771 94 -76.3401 95 -76.5716
96 -76.5496 97 -76.3508 98 -76.3776 99 -76.0279 100 -76.3145
101 -74.7979 102 -38.9274 103 -40.6597 104 -38.9617 105 -40.6204
106 -38.9413 107 -40.7074 108 -38.9667 109 -40.6926 110 -40.4454
111 -40.3461 112 -40.6016 113 -40.2758 114 -40.0711 115 -40.4711
116 -38.7971 117 -38.9764
E-fermi : -1.3234 XC(G=0): -6.1374 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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305 5.8575 0.00000
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308 6.0102 0.00000
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311 6.2133 0.00000
312 6.2246 0.00000
313 6.2400 0.00000
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315 6.3327 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 -0.000 -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 57836.82073 57636.97168-69285.42079 -11.38434 397.81309 -197.76990
Hartree 67758.81794 67341.14728-56982.68029 26.98123 445.15807 -134.36808
E(xc) -2611.01632 -2609.73208 -2611.21857 0.79736 -0.24621 -0.52965
Local ************************118359.33251 4.98873 -869.00087 298.27927
n-local -800.11843 -794.37519 -782.19215 -10.47662 -4.22653 1.74929
augment 334.97961 331.96418 330.15620 -0.12247 2.10211 1.93320
Kinetic 10527.11647 10477.89429 10448.59262 -2.98202 31.07904 27.79601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0716560 -23.7766711 -39.8332701 7.8018524 2.6786962 -2.9098557
in kB -12.2957174 -17.1249485 -28.6895797 5.6192190 1.9293086 -2.0957993
external PRESSURE = -19.3700819 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
-----------------------------------------------------------------------------------------------
0.496E+01 0.113E+02 0.738E+02 -.445E+01 -.104E+02 -.738E+02 -.472E+00 -.783E+00 -.164E-01 -.514E-04 -.977E-04 -.172E-03
0.233E+01 0.783E+01 0.232E+03 -.249E+01 -.762E+01 -.231E+03 0.802E-01 -.260E+00 -.309E+00 -.412E-05 -.655E-04 0.205E-03
0.445E+02 0.564E+02 -.456E+03 -.443E+02 -.576E+02 0.456E+03 -.174E+00 0.119E+01 0.146E+00 0.696E-05 -.143E-03 0.392E-03
0.240E+01 -.910E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.146E+01 0.217E-04 0.345E-04 0.139E-03
0.184E+02 -.111E+01 -.760E+02 -.155E+02 0.234E+01 0.767E+02 -.300E+01 -.738E+00 -.134E+01 -.128E-03 -.649E-04 -.321E-03
0.816E+01 0.290E+00 0.375E+03 -.798E+01 -.106E+00 -.376E+03 -.195E+00 -.162E+00 0.288E+00 -.373E-04 -.515E-04 0.406E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.217E-04 0.662E-04 -.185E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.476E+00 -.165E-04 -.872E-04 -.212E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.195E-04 -.267E-04 -.908E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.335E-04 -.474E-04 0.493E-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 0.737E-04 -.118E-03
-.338E+02 0.385E+02 -.279E+02 0.395E+02 -.413E+02 0.236E+02 -.575E+01 0.291E+01 0.428E+01 0.331E-04 -.511E-04 0.676E-05
0.450E+02 0.548E+02 -.974E+02 -.508E+02 -.595E+02 0.942E+02 0.585E+01 0.467E+01 0.321E+01 -.215E-04 -.567E-04 0.486E-04
0.455E+02 -.776E+02 -.146E+03 -.502E+02 0.842E+02 0.146E+03 0.477E+01 -.674E+01 0.439E+00 -.318E-04 -.981E-04 0.104E-03
-.240E+02 0.758E+02 -.163E+03 0.264E+02 -.836E+02 0.164E+03 -.236E+01 0.783E+01 -.524E+00 -.433E-05 0.257E-04 0.257E-03
0.339E+02 0.226E+01 -.198E+03 -.381E+02 -.531E+01 0.204E+03 0.435E+01 0.311E+01 -.622E+01 -.143E-04 0.213E-05 0.310E-03
-.913E+02 -.191E+01 -.155E+03 0.992E+02 0.222E+01 0.155E+03 -.808E+01 -.234E+00 -.297E+00 -.823E-05 0.391E-05 0.149E-03
-.625E+02 -.256E+02 -.142E+03 0.706E+02 0.259E+02 0.144E+03 -.809E+01 -.474E+00 -.175E+01 -.165E-03 -.279E-05 0.952E-04
0.277E+02 -.571E+02 -.712E+02 -.288E+02 0.603E+02 0.629E+02 0.711E+00 -.302E+01 0.790E+01 -.847E-04 0.109E-04 0.284E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.590E+02 0.966E+02 0.394E-12 0.654E-12 -.304E-11 0.138E+03 0.591E+02 -.966E+02 -.143E-03 -.467E-04 0.270E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.031402 0.118639 0.054854
3.62532 1.19678 7.19420 -0.073955 -0.051052 -0.075907
2.92182 0.84770 14.24162 0.032330 0.001261 -0.023028
0.96230 3.86229 3.50492 -0.005535 -0.034538 -0.021708
0.89405 3.71081 10.83523 -0.115883 0.495243 -0.646941
3.40850 3.60253 5.35461 -0.014505 0.020540 -0.079158
3.34568 3.36323 12.56497 0.044978 -0.030109 -0.154228
1.23929 6.13935 8.94711 -0.103828 -0.190245 0.231825
3.68274 6.07182 7.18273 -0.028625 -0.002038 0.043141
3.27640 5.75279 14.49484 0.122255 -0.023002 -0.009439
1.08982 8.71998 3.43246 -0.001031 -0.011873 -0.036294
0.84398 8.52481 10.85858 0.473278 -0.344098 -0.004057
3.48793 8.48349 5.35145 -0.014596 -0.034350 -0.084299
3.36815 8.15413 12.63583 -0.034563 0.064683 -0.095487
6.07189 1.67656 9.05853 0.022029 -0.035281 -0.214002
8.45604 0.95268 7.21879 0.070178 -0.031392 -0.110533
7.92239 1.20683 14.46304 -0.063550 -0.034297 -0.024968
5.79779 3.58460 3.47826 0.035235 -0.017614 -0.013970
5.83046 4.12716 10.79817 -0.256229 0.858737 -0.163489
8.23616 3.37556 5.37470 0.018569 0.060878 -0.083873
8.16112 3.45576 12.56082 0.022873 0.013536 -0.052860
6.14379 6.60354 9.02142 -0.061846 -0.089200 0.114686
8.51838 5.88055 7.14556 0.062415 0.023214 0.029967
7.99750 6.38958 15.23081 0.234117 0.093243 -0.089289
5.86898 8.46188 3.45629 0.038069 -0.002105 0.005696
5.73321 9.00119 10.85066 0.392682 -0.675322 0.617143
8.33456 8.27454 5.30321 0.004681 0.001419 -0.108099
8.19383 8.35760 12.76213 -0.006866 -0.098760 0.017083
9.41610 3.77651 15.25002 0.012698 0.087870 0.008092
5.26542 2.09878 15.19275 0.014644 -0.151712 -0.099096
5.59212 4.97202 16.28765 0.202743 -0.047685 -0.189381
0.68013 0.15666 2.41968 -0.010307 -0.016783 0.016416
0.77674 0.28839 10.27115 -0.085141 -0.047305 0.044910
2.92021 2.35439 6.28671 0.005246 0.005556 0.035841
2.91151 1.80132 12.90888 -0.011631 0.073259 0.036303
1.48725 2.62644 2.51923 0.005950 0.037920 0.009628
1.50449 2.70336 9.72062 -0.033678 -0.185154 -0.094448
4.05737 4.77897 6.27447 0.024096 -0.074635 -0.011072
3.47397 4.24835 13.93215 0.076055 -0.000146 0.140476
4.51547 3.01862 4.31122 0.031221 -0.022509 0.009842
4.35234 3.66185 11.25916 -0.498689 -0.681860 1.221694
2.15280 4.25210 4.55288 -0.039246 0.019776 0.017620
1.91931 3.96513 12.02756 0.047336 0.014171 0.046960
2.58763 0.69299 8.34567 0.019355 -0.006791 -0.012159
1.44473 0.68885 14.90748 -0.009548 0.013031 0.027755
0.11914 1.41836 7.87318 -0.031780 0.019657 -0.015019
8.72378 2.26712 15.43843 -0.011321 -0.033037 0.042093
0.47749 5.07869 2.56876 -0.005411 -0.014797 0.023618
0.67346 5.14452 10.10211 -0.277811 0.159692 -0.460414
2.98699 7.24018 6.28258 -0.013265 0.051040 -0.011032
3.76024 6.70730 13.24833 0.005965 -0.101007 0.088202
1.59822 7.43957 2.49717 0.003605 0.000611 0.018608
1.38621 7.59228 9.65365 -0.058292 0.124032 -0.040218
4.09230 9.67716 6.28416 0.020176 -0.025709 0.023273
3.64767 9.19785 13.84717 -0.006589 0.027844 0.058586
4.62673 7.89546 4.34654 0.014242 0.004214 0.028186
4.26854 8.48829 11.32903 0.229382 -0.015737 -0.116063
2.25809 9.11915 4.50065 -0.018529 0.026492 0.028890
1.81501 8.36226 12.16757 -0.011823 0.028304 -0.007467
2.68258 5.63446 8.39551 0.066109 0.019572 -0.073025
0.26254 6.26723 7.65904 -0.017439 0.058588 -0.085300
9.02012 5.24440 15.92746 -0.050502 -0.012513 0.026619
5.41966 9.63397 2.44706 0.011081 -0.014992 0.009335
5.59094 0.79048 10.34187 0.079449 -0.060959 0.257709
7.94797 1.90773 6.00750 -0.025589 0.022564 0.041590
7.64346 1.97356 13.03906 -0.000372 0.039392 0.025273
6.32127 2.31611 2.53522 -0.016679 0.021670 0.007731
6.40232 3.17232 9.60885 0.086917 -0.058838 0.195602
8.54868 4.34355 6.64167 -0.013914 -0.091138 -0.036041
8.99904 4.18577 13.72693 0.006417 -0.004560 -0.051325
9.48451 3.21744 4.35364 0.051432 -0.033547 -0.000143
9.20524 3.18990 11.41077 1.047566 -0.317924 -1.692483
6.96219 3.95791 4.55639 -0.041780 0.012325 0.013312
6.86746 4.25570 12.05186 0.002708 -0.013004 -0.005051
7.37668 0.95853 8.42851 -0.089210 0.025006 0.082888
6.49625 0.96822 15.25341 -0.060793 0.058457 -0.044902
4.93530 1.82047 7.91530 0.075047 0.014192 0.088725
3.80749 1.45306 15.49208 0.020647 0.045412 -0.035452
5.38295 4.77343 2.47535 -0.004905 -0.002844 -0.007381
5.71103 5.65066 10.26152 -0.199194 0.067836 -0.346489
8.03299 6.78748 5.88898 -0.033327 0.041800 0.000447
8.21837 7.01546 13.71381 0.033533 0.055589 -0.079746
6.36138 7.17899 2.51733 0.011838 0.019369 0.011239
6.30128 8.10329 9.62575 -0.004514 0.131606 -0.042389
8.65088 9.21306 6.59520 0.010770 -0.023138 0.020668
8.62072 9.55071 13.91987 0.094997 0.002871 -0.021582
9.58184 8.14126 4.28272 0.061610 -0.025886 0.014536
9.10970 8.08260 11.38462 -0.676473 0.530428 1.631375
7.06457 8.87128 4.48811 -0.056450 0.041613 -0.003138
6.74322 8.83586 12.16646 -0.020842 0.007131 -0.029252
7.54638 6.06967 8.42733 -0.024433 -0.007013 -0.004823
6.59305 5.58412 15.14566 -0.062294 -0.111856 -0.249171
5.05150 6.64868 7.82851 0.008686 0.023477 -0.045490
4.19409 5.73937 15.88193 -0.054818 0.036324 -0.003608
5.49840 3.34254 16.19036 0.065583 0.024097 -0.059804
5.24704 2.57378 13.60761 0.031404 -0.093085 -0.001151
8.08201 7.57183 16.36443 -0.116148 -0.052481 -0.015740
1.19675 3.56729 15.75418 0.042436 0.002936 0.005099
1.79377 6.33113 14.84572 -0.011362 -0.086474 0.153996
6.28003 5.23010 17.76768 0.032101 0.220027 -0.112136
3.92647 6.06784 18.52540 -0.231149 0.155629 0.742867
0.98784 1.10046 2.51593 0.003600 -0.014385 -0.013302
1.92887 2.91052 1.70251 0.007759 -0.014670 -0.005758
0.91756 5.97300 2.56970 0.009940 0.008290 -0.011269
2.02938 7.68826 1.66312 0.000517 -0.016781 0.005607
5.75480 0.82636 2.53414 0.003967 -0.012827 -0.027736
6.69750 2.58163 1.68004 0.000227 -0.010595 0.001925
5.75744 5.69562 2.54052 0.013193 0.015173 -0.011303
6.75099 7.43171 1.66419 0.004889 -0.020631 0.005488
5.99099 2.19267 13.08493 -0.059803 0.038170 -0.015059
0.75610 0.12906 14.49912 -0.016318 -0.024979 -0.020357
7.51010 8.35438 16.28222 0.043502 -0.080807 -0.040237
1.45752 2.62609 15.80269 0.065119 -0.056554 0.016113
1.29617 5.94261 15.59025 0.102307 0.060317 0.024850
7.25880 5.25404 17.76648 -0.226149 0.076521 -0.015372
4.88027 6.13989 18.71002 0.015879 -0.125615 0.263853
3.87600 6.41803 17.62621 -0.410512 0.196995 -0.334227
-----------------------------------------------------------------------------------
total drift: 0.033857 0.079050 0.055500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7347311676 eV
energy without entropy= -846.7463270068 energy(sigma->0) = -846.73859645
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.120
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 0.965 0.490 2.076
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.112
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.516 2.124
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 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.555 2.221
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.947 0.470 2.036
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 0.961 0.478 2.064
30 0.628 0.976 0.493 2.098
31 0.621 0.958 0.481 2.061
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 2.962 0.006 4.204
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 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 3.000 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 1.242 2.947 0.006 4.195
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 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.244 2.969 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 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.989 0.007 4.236
93 1.231 3.007 0.005 4.242
94 1.236 2.974 0.006 4.215
95 1.233 2.995 0.005 4.233
96 1.245 2.982 0.010 4.237
97 1.243 2.954 0.011 4.207
98 1.246 2.960 0.011 4.217
99 1.243 2.961 0.010 4.215
100 1.243 2.955 0.010 4.209
101 1.252 2.945 0.016 4.212
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 0.155
114 0.150 0.006 0.000 0.156
115 0.149 0.006 0.000 0.155
116 0.156 0.006 0.000 0.162
117 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 108.13 239.33 16.12 363.58
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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): 1048.261
User time (sec): 861.550
System time (sec): 186.711
Elapsed time (sec): 1048.509
Maximum memory used (kb): 943696.
Average memory used (kb): N/A
Minor page faults: 289000
Major page faults: 0
Voluntary context switches: 21839