./iterations/neb0_image04_iter66_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 20:36:56
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- 43 1.64 39 1.64 35 1.66 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 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 57 1.62 51 1.62 55 1.63 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.354 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 0.656 0.650- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.541 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.509 0.696- 92 1.63 95 1.63 100 1.65 94 1.66
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.299 0.185 0.551- 3 1.64 7 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.436 0.595- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
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 0.896 0.232 0.659- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.386 0.688 0.566- 14 1.62 10 1.64
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
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 0.859 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 1.66 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.785 0.202 0.556- 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 0.923 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 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 0.666 0.100 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 0.148 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 0.586- 28 1.64 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.980 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.676 0.574 0.648- 24 1.63 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.589 0.678- 31 1.66 10 1.67
95 0.563 0.343 0.691- 30 1.61 31 1.63
96 0.540 0.265 0.581- 110 0.98 30 1.65
97 0.830 0.778 0.698- 112 0.97 24 1.64
98 0.123 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.650 0.633- 114 0.97 10 1.63
100 0.646 0.532 0.759- 115 0.97 31 1.65
101 0.404 0.627 0.790- 116 0.97 117 0.98
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.225 0.559- 96 0.98
111 0.078 0.013 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 0.131 0.610 0.665- 99 0.97
115 0.745 0.538 0.759- 100 0.97
116 0.502 0.628 0.798- 101 0.97
117 0.402 0.657 0.750- 101 0.98
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
0.300150030 0.087027300 0.608094190
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343093430 0.345037860 0.536151300
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335594870 0.590458310 0.618627150
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345569010 0.836902900 0.539369490
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812687420 0.123723380 0.617307610
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837338700 0.354295400 0.536050740
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820481000 0.656177310 0.650279080
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840696390 0.857056300 0.544833560
0.965988670 0.387910690 0.651012830
0.540538630 0.215474390 0.648710080
0.574098950 0.509450780 0.695889980
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.299387530 0.184783260 0.551186270
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356595080 0.436263950 0.594597490
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196930810 0.406900610 0.513379400
0.265553040 0.071117070 0.356231120
0.148373930 0.071036320 0.636462160
0.012226590 0.145558030 0.336063180
0.895563460 0.232347620 0.658895970
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385980430 0.688200090 0.565600220
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374705720 0.944249630 0.591069940
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186268760 0.858568750 0.519327820
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925326020 0.538715140 0.679671250
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784502510 0.202100980 0.556440910
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.923112110 0.429368330 0.585861300
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704688660 0.436695120 0.514421530
0.757023620 0.098367930 0.359767150
0.666420200 0.099736670 0.651077280
0.506479600 0.186823210 0.337860890
0.391403270 0.148445270 0.661365330
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.842717420 0.719976460 0.585555240
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884683440 0.980080290 0.594152840
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.692042890 0.906981090 0.519348180
0.774439330 0.622893030 0.359716800
0.675566720 0.573536590 0.647562850
0.518404930 0.682313640 0.334156250
0.429373630 0.588778190 0.678112160
0.563333680 0.343046730 0.691287080
0.539521730 0.264692580 0.581262840
0.829717180 0.777594250 0.698420190
0.122670890 0.366024250 0.672504830
0.183045680 0.649599500 0.633341310
0.645770280 0.531919850 0.758773320
0.404187380 0.626606130 0.790114810
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
0.614974280 0.225298740 0.558698130
0.078040110 0.013326170 0.618876510
0.770423460 0.857214290 0.695083800
0.149444190 0.269210590 0.674548270
0.130921310 0.610160340 0.664703700
0.745447300 0.537978370 0.759276130
0.501852750 0.627675450 0.798370960
0.402270050 0.657284910 0.750410590
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
0.30015003 0.08702730 0.60809419
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34309343 0.34503786 0.53615130
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33559487 0.59045831 0.61862715
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34556901 0.83690290 0.53936949
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81268742 0.12372338 0.61730761
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83733870 0.35429540 0.53605074
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82048100 0.65617731 0.65027908
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84069639 0.85705630 0.54483356
0.96598867 0.38791069 0.65101283
0.54053863 0.21547439 0.64871008
0.57409895 0.50945078 0.69588998
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29938753 0.18478326 0.55118627
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35659508 0.43626395 0.59459749
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19693081 0.40690061 0.51337940
0.26555304 0.07111707 0.35623112
0.14837393 0.07103632 0.63646216
0.01222659 0.14555803 0.33606318
0.89556346 0.23234762 0.65889597
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38598043 0.68820009 0.56560022
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37470572 0.94424963 0.59106994
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18626876 0.85856875 0.51932782
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92532602 0.53871514 0.67967125
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78450251 0.20210098 0.55644091
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92311211 0.42936833 0.58586130
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70468866 0.43669512 0.51442153
0.75702362 0.09836793 0.35976715
0.66642020 0.09973667 0.65107728
0.50647960 0.18682321 0.33786089
0.39140327 0.14844527 0.66136533
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84271742 0.71997646 0.58555524
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88468344 0.98008029 0.59415284
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69204289 0.90698109 0.51934818
0.77443933 0.62289303 0.35971680
0.67556672 0.57353659 0.64756285
0.51840493 0.68231364 0.33415625
0.42937363 0.58877819 0.67811216
0.56333368 0.34304673 0.69128708
0.53952173 0.26469258 0.58126284
0.82971718 0.77759425 0.69842019
0.12267089 0.36602425 0.67250483
0.18304568 0.64959950 0.63334131
0.64577028 0.53191985 0.75877332
0.40418738 0.62660613 0.79011481
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
0.61497428 0.22529874 0.55869813
0.07804011 0.01332617 0.61887651
0.77042346 0.85721429 0.69508380
0.14944419 0.26921059 0.67454827
0.13092131 0.61016034 0.66470370
0.74544730 0.53797837 0.75927613
0.50185275 0.62767545 0.79837096
0.40227005 0.65728491 0.75041059
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92475794 0.84802186 14.24623609
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34321217 3.36215932 12.56078109
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27014380 5.75361472 14.49299891
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36733502 8.15504967 12.63617581
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91908628 1.20560021 14.46208515
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15929624 3.45236775 12.55842520
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99502942 6.39400169 15.23453020
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19201465 8.35143085 12.76418630
9.41290272 3.77992589 15.25172026
5.26718138 2.09965141 15.19777217
5.59420388 4.96425142 16.30308777
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.91732790 1.80058722 12.91301555
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47477657 4.25109553 13.93003972
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91895683 3.96496975 12.02728830
2.58763380 0.69298749 8.34566869
1.44580305 0.69220063 14.91083182
0.11913981 1.41836402 7.87318064
8.72665693 2.26406956 15.43640394
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76111682 6.70604190 13.25070096
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65125244 9.20107055 13.84739741
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81506240 8.36616864 12.16664598
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01667284 5.24941271 15.92312055
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64444350 1.96933662 13.03611958
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.99509980 4.18390241 13.72537106
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86671180 4.25529699 12.05170299
7.37668040 0.95852859 8.42850966
6.49381168 0.97186603 15.25323017
4.93529930 1.82046514 7.91529682
3.81395871 1.44649821 15.49425531
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.21170821 7.01568102 13.71820079
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62063854 9.55021597 13.91962261
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74348737 8.83791397 12.16712297
7.54638465 6.06966901 8.42733008
6.58293830 5.58872406 15.17089523
5.05150353 6.64868245 7.82850569
4.18395405 5.73724309 15.88659469
5.48930364 3.34275711 16.19525250
5.25727238 2.57924920 13.61763981
8.08502971 7.57712720 16.36236472
1.19534441 3.56665742 15.75522796
1.78365568 6.32990540 14.83771754
6.29259225 5.18319723 17.77629853
3.93853117 6.10585064 18.51055693
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
5.99250618 2.19538302 13.08900101
0.76044780 0.12985446 14.49884084
7.50725273 8.35297035 16.28420084
1.45623201 2.62327414 15.80310101
1.27573914 5.94559760 15.57246558
7.26387703 5.24223339 17.78807821
4.89021379 6.11627044 18.70397937
3.91984809 6.40479449 17.58037917
--------------------------------------------------------------------------------------------------------
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) : 0.4237858E+04 (-0.2386783E+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 = 46159.34872005
-Hartree energ DENC = -76261.96244155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22050564
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00288380
eigenvalues EBANDS = -1932.80594523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.85787151 eV
energy without entropy = 4237.86075531 energy(sigma->0) = 4237.85883277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666694E+04 (-0.4570153E+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 = 46159.34872005
-Hartree energ DENC = -76261.96244155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22050564
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02528653
eigenvalues EBANDS = -6599.52772776
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.83574069 eV
energy without entropy = -428.86102722 energy(sigma->0) = -428.84416953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140650E+03 (-0.5118194E+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 = 46159.34872005
-Hartree energ DENC = -76261.96244155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22050564
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01247902
eigenvalues EBANDS = -7113.57996075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.90078119 eV
energy without entropy = -942.91326021 energy(sigma->0) = -942.90494086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231274E+02 (-0.1226649E+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 = 46159.34872005
-Hartree energ DENC = -76261.96244155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22050564
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01241586
eigenvalues EBANDS = -7125.89263635
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21351995 eV
energy without entropy = -955.22593581 energy(sigma->0) = -955.21765857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4051663E+00 (-0.4046169E+00)
number of electron 559.9999923 magnetization
augmentation part 51.8965269 magnetization
Broyden mixing:
rms(total) = 0.81278E+01 rms(broyden)= 0.81221E+01
rms(prec ) = 0.84393E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -76261.96244155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22050564
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01238527
eigenvalues EBANDS = -7126.29777207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.61868626 eV
energy without entropy = -955.63107153 energy(sigma->0) = -955.62281468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081187E+03 (-0.4705632E+02)
number of electron 559.9999941 magnetization
augmentation part 42.2581482 magnetization
Broyden mixing:
rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01
rms(prec ) = 0.37973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -77566.49978051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.15142329
PAW double counting = 45923.72249304 -45527.09992110
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5773.85167356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.49997195 eV
energy without entropy = -847.51156780 energy(sigma->0) = -847.50383724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4634915E+00 (-0.1444559E+01)
number of electron 559.9999942 magnetization
augmentation part 41.5756818 magnetization
Broyden mixing:
rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01
rms(prec ) = 0.14887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
1.2784 1.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -77775.23134759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.32747345
PAW double counting = 65615.24982265 -65218.31172111
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.14819472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03648044 eV
energy without entropy = -847.04807628 energy(sigma->0) = -847.04034572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3335296E+00 (-0.9616473E-01)
number of electron 559.9999942 magnetization
augmentation part 41.7881557 magnetization
Broyden mixing:
rms(total) = 0.59391E+00 rms(broyden)= 0.59389E+00
rms(prec ) = 0.61119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0864 1.0864 2.5011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -77872.17378438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.27629746
PAW double counting = 75637.60058808 -75240.72419496
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5482.75934393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70295085 eV
energy without entropy = -846.71454669 energy(sigma->0) = -846.70681613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4780946E-01 (-0.4083768E-01)
number of electron 559.9999942 magnetization
augmentation part 41.7134854 magnetization
Broyden mixing:
rms(total) = 0.85545E-01 rms(broyden)= 0.85499E-01
rms(prec ) = 0.96253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.5204 1.0384 1.0384 1.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -77996.96130595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18713914
PAW double counting = 83493.57243186 -83097.26936227
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5363.26153105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65514138 eV
energy without entropy = -846.66673723 energy(sigma->0) = -846.65900666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5232492E-02 (-0.7397480E-02)
number of electron 559.9999941 magnetization
augmentation part 41.6697201 magnetization
Broyden mixing:
rms(total) = 0.59405E-01 rms(broyden)= 0.59375E-01
rms(prec ) = 0.67717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
2.5538 1.6605 1.0272 1.0272 0.6422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78020.63605855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74289675
PAW double counting = 83053.24588468 -82656.90550098
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5340.18508267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66037387 eV
energy without entropy = -846.67196972 energy(sigma->0) = -846.66423916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.9098348E-03 (-0.6643190E-03)
number of electron 559.9999941 magnetization
augmentation part 41.6835414 magnetization
Broyden mixing:
rms(total) = 0.34162E-01 rms(broyden)= 0.34159E-01
rms(prec ) = 0.43098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.5050 2.2253 1.0346 1.0346 1.0125 1.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78031.32049519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84443630
PAW double counting = 82849.75757110 -82453.33644112
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5329.68202202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65946404 eV
energy without entropy = -846.67105989 energy(sigma->0) = -846.66332932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2493024E-03 (-0.7149852E-03)
number of electron 559.9999941 magnetization
augmentation part 41.6837969 magnetization
Broyden mixing:
rms(total) = 0.11961E-01 rms(broyden)= 0.11948E-01
rms(prec ) = 0.21208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.9288 2.5216 1.1436 1.1436 0.9005 0.9208 0.9208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78048.76675204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98773829
PAW double counting = 82527.68007254 -82131.19314082
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5312.44511822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65971334 eV
energy without entropy = -846.67130919 energy(sigma->0) = -846.66357862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.2883004E-02 (-0.4468849E-03)
number of electron 559.9999941 magnetization
augmentation part 41.6891267 magnetization
Broyden mixing:
rms(total) = 0.13688E-01 rms(broyden)= 0.13683E-01
rms(prec ) = 0.17916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
3.1226 2.5437 1.1404 1.1404 1.1433 1.1433 0.8909 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78061.80371874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05857601
PAW double counting = 82424.35577428 -82027.81816001
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5299.53255479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66259635 eV
energy without entropy = -846.67419220 energy(sigma->0) = -846.66646163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3976042E-02 (-0.3069424E-03)
number of electron 559.9999941 magnetization
augmentation part 41.6888488 magnetization
Broyden mixing:
rms(total) = 0.96875E-02 rms(broyden)= 0.96789E-02
rms(prec ) = 0.12575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
3.4435 2.4677 2.0825 1.1274 1.1274 0.9119 1.0324 1.0086 1.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78069.51210002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08551983
PAW double counting = 82470.16297281 -82073.62247694
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.85797497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66657239 eV
energy without entropy = -846.67816824 energy(sigma->0) = -846.67043767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4569305E-02 (-0.1099000E-03)
number of electron 559.9999941 magnetization
augmentation part 41.6867106 magnetization
Broyden mixing:
rms(total) = 0.34409E-02 rms(broyden)= 0.34351E-02
rms(prec ) = 0.55222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
4.7783 2.7540 2.4930 1.0831 1.0831 1.0757 1.0757 0.9082 0.9082 0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78077.91140897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12095981
PAW double counting = 82565.12053490 -82168.58784164
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.49087268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67114169 eV
energy without entropy = -846.68273754 energy(sigma->0) = -846.67500698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2444552E-02 (-0.4665796E-04)
number of electron 559.9999941 magnetization
augmentation part 41.6853145 magnetization
Broyden mixing:
rms(total) = 0.37422E-02 rms(broyden)= 0.37408E-02
rms(prec ) = 0.44506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
5.3520 2.8231 2.4779 1.0348 1.0348 1.2499 1.0349 1.0349 1.0895 0.8970
0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78082.73785305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12825275
PAW double counting = 82588.96097251 -82192.43269694
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.66974842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67358624 eV
energy without entropy = -846.68518209 energy(sigma->0) = -846.67745153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1182730E-02 (-0.2260312E-04)
number of electron 559.9999941 magnetization
augmentation part 41.6853855 magnetization
Broyden mixing:
rms(total) = 0.25102E-02 rms(broyden)= 0.25083E-02
rms(prec ) = 0.29848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
5.6468 2.8092 2.4538 1.3825 1.2338 1.2338 1.0082 1.0082 1.0514 1.0514
0.8559 0.8559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78084.05113204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12310208
PAW double counting = 82572.49899273 -82175.97164796
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.35157067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67476897 eV
energy without entropy = -846.68636482 energy(sigma->0) = -846.67863426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6912770E-03 (-0.3122855E-05)
number of electron 559.9999941 magnetization
augmentation part 41.6856739 magnetization
Broyden mixing:
rms(total) = 0.14027E-02 rms(broyden)= 0.14025E-02
rms(prec ) = 0.17831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8628
6.8224 3.1592 2.5470 2.4750 0.9752 0.9752 1.1888 1.1888 1.0424 1.0424
0.8936 0.9534 0.9534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78084.70707666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11974900
PAW double counting = 82561.04702445 -82164.52003160
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.69261234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67546025 eV
energy without entropy = -846.68705610 energy(sigma->0) = -846.67932553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5832225E-03 (-0.4030709E-05)
number of electron 559.9999941 magnetization
augmentation part 41.6860173 magnetization
Broyden mixing:
rms(total) = 0.72623E-03 rms(broyden)= 0.72551E-03
rms(prec ) = 0.88138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
7.1329 3.4434 2.6026 2.4919 0.9958 0.9958 1.2015 1.2015 1.0183 1.0183
0.8676 0.8676 1.0868 1.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78085.45734747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11732476
PAW double counting = 82555.39248748 -82158.86637310
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.93962204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67604347 eV
energy without entropy = -846.68763932 energy(sigma->0) = -846.67990876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1061060E-03 (-0.3048992E-05)
number of electron 559.9999941 magnetization
augmentation part 41.6857473 magnetization
Broyden mixing:
rms(total) = 0.65216E-03 rms(broyden)= 0.65108E-03
rms(prec ) = 0.73051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8260
7.3987 3.6245 2.7977 2.4813 1.2582 1.2582 0.9891 0.9891 1.2205 0.9267
0.9267 1.0079 1.0079 0.8464 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78085.61342195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11976691
PAW double counting = 82556.64528636 -82160.11933294
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.78593486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67614958 eV
energy without entropy = -846.68774543 energy(sigma->0) = -846.68001486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4412237E-04 (-0.3299456E-06)
number of electron 559.9999941 magnetization
augmentation part 41.6858593 magnetization
Broyden mixing:
rms(total) = 0.58344E-03 rms(broyden)= 0.58340E-03
rms(prec ) = 0.62974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8464
7.5348 3.8732 2.8287 2.4602 1.8341 0.9782 0.9782 1.2053 1.2053 0.9686
0.9686 1.0579 1.0579 0.8602 0.8652 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78085.66952893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12000713
PAW double counting = 82556.21518736 -82159.68812360
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.73122256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67619370 eV
energy without entropy = -846.68778955 energy(sigma->0) = -846.68005899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2232228E-04 (-0.2252803E-06)
number of electron 559.9999941 magnetization
augmentation part 41.6859051 magnetization
Broyden mixing:
rms(total) = 0.26691E-03 rms(broyden)= 0.26680E-03
rms(prec ) = 0.29766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9058
7.8375 4.6952 2.9427 2.4985 2.2660 0.9925 0.9925 1.2054 1.2054 1.0416
1.0416 1.0378 1.0378 0.8469 0.8469 0.9549 0.9549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78085.71099770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12052064
PAW double counting = 82558.73755000 -82162.20978245
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.69099341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67621602 eV
energy without entropy = -846.68781187 energy(sigma->0) = -846.68008131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7055918E-05 (-0.1658077E-06)
number of electron 559.9999941 magnetization
augmentation part 41.6859051 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.34872005
-Hartree energ DENC = -78085.75436701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12120957
PAW double counting = 82559.28337643 -82162.75542167
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.64850729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67622308 eV
energy without entropy = -846.68781893 energy(sigma->0) = -846.68008836
--------------------------------------------------------------------------------------------------------
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 -90.3154 2 -90.2992 3 -90.2319 4 -89.9528 5 -90.0600
6 -90.2194 7 -90.4178 8 -90.1745 9 -90.2385 10 -90.2084
11 -89.9278 12 -90.4445 13 -90.2076 14 -90.3419 15 -90.4523
16 -90.2809 17 -91.1865 18 -89.9666 19 -90.3903 20 -90.1908
21 -90.4718 22 -90.2369 23 -90.1689 24 -90.6787 25 -89.9484
26 -90.5810 27 -90.1858 28 -91.2187 29 -90.8050 30 -90.6225
31 -90.5911 32 -75.4436 33 -76.3427 34 -76.1504 35 -76.0307
36 -76.4541 37 -76.1191 38 -76.1412 39 -75.8969 40 -76.0597
41 -76.2325 42 -76.0684 43 -75.7441 44 -76.1962 45 -76.3347
46 -76.1999 47 -76.7667 48 -75.4688 49 -75.9794 50 -76.1007
51 -76.1772 52 -76.4258 53 -76.1837 54 -76.1586 55 -76.1997
56 -76.0490 57 -76.3196 58 -76.0499 59 -76.3523 60 -76.1155
61 -76.0673 62 -76.5676 63 -75.4736 64 -76.5064 65 -76.1327
66 -76.9333 67 -76.5065 68 -76.4241 69 -76.1148 70 -76.6079
71 -76.0707 72 -76.3628 73 -76.0548 74 -76.5389 75 -76.2709
76 -76.7771 77 -76.2877 78 -76.3697 79 -75.4942 80 -76.1020
81 -76.0870 82 -76.5624 83 -76.4924 84 -76.2394 85 -76.1594
86 -76.9298 87 -76.0481 88 -76.5342 89 -76.0387 90 -76.4771
91 -76.1750 92 -76.2483 93 -76.1849 94 -76.2824 95 -76.5709
96 -76.5166 97 -76.3781 98 -76.3625 99 -76.0194 100 -76.3469
101 -74.7384 102 -38.9306 103 -40.6628 104 -38.9652 105 -40.6227
106 -38.9444 107 -40.7104 108 -38.9702 109 -40.6952 110 -40.4548
111 -40.3318 112 -40.6518 113 -40.2365 114 -40.1093 115 -40.5806
116 -38.7954 117 -38.7854
E-fermi : -1.2856 XC(G=0): -6.1373 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.4538 1.99979
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305 5.8586 0.00000
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308 6.0149 0.00000
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310 6.0985 0.00000
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312 6.2198 0.00000
313 6.2374 0.00000
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315 6.3291 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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.808 37.414 -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 0.197 0.017 0.076 -0.081 -0.008 -0.033
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0.197 -0.115 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.017 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.041 -0.120 0.021 5.976 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
-0.033 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 57792.33708 57610.63952-69243.81641 -16.39895 396.97669 -196.46982
Hartree 67716.05291 67314.46930-56944.66648 23.39663 445.21060 -129.70416
E(xc) -2611.08896 -2609.83272 -2611.27713 0.78664 -0.21297 -0.52474
Local ************************118280.58644 13.14412 -867.26030 291.16312
n-local -800.64673 -794.33367 -782.14901 -10.43027 -4.59769 1.50918
augment 335.01640 332.07888 330.16041 -0.08880 2.06752 2.00691
Kinetic 10527.23239 10479.31737 10448.06888 -2.46588 30.65285 28.79412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0833754 -23.3334886 -39.4961002 7.9434784 2.8367090 -3.2253953
in kB -12.3041582 -16.8057500 -28.4467358 5.7212239 2.0431159 -2.3230640
external PRESSURE = -19.1855480 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
-----------------------------------------------------------------------------------------------
0.492E+01 0.113E+02 0.737E+02 -.442E+01 -.104E+02 -.737E+02 -.471E+00 -.774E+00 -.157E-01 -.510E-04 -.101E-03 -.168E-03
0.234E+01 0.783E+01 0.232E+03 -.249E+01 -.762E+01 -.231E+03 0.802E-01 -.260E+00 -.309E+00 -.312E-05 -.614E-04 0.216E-03
0.457E+02 0.562E+02 -.457E+03 -.453E+02 -.574E+02 0.457E+03 -.322E+00 0.123E+01 0.978E-01 0.132E-04 -.158E-03 0.402E-03
0.240E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.146E+01 0.178E-04 0.468E-05 0.123E-03
0.184E+02 -.109E+01 -.761E+02 -.155E+02 0.233E+01 0.768E+02 -.302E+01 -.741E+00 -.135E+01 -.124E-03 -.562E-04 -.328E-03
0.816E+01 0.286E+00 0.375E+03 -.798E+01 -.103E+00 -.376E+03 -.195E+00 -.162E+00 0.289E+00 -.321E-04 -.551E-04 0.412E-03
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0.773E+02 0.880E+02 -.861E+03 -.804E+02 -.715E+02 0.891E+03 0.316E+01 -.166E+02 -.302E+02 0.112E-03 -.282E-03 0.635E-03
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0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.913E+03 0.262E+02 0.445E+01 0.204E+02 0.238E-03 -.395E-03 0.838E-04
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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 0.121E-04 0.596E-04 -.169E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 -.145E-04 -.834E-04 -.238E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.954E-05 -.383E-04 -.656E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.297E-04 -.386E-04 0.327E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.953E-05 0.668E-04 -.101E-03
-.334E+02 0.386E+02 -.272E+02 0.392E+02 -.416E+02 0.228E+02 -.575E+01 0.296E+01 0.437E+01 0.344E-04 -.538E-04 0.428E-05
0.448E+02 0.549E+02 -.971E+02 -.506E+02 -.596E+02 0.938E+02 0.581E+01 0.467E+01 0.323E+01 -.193E-04 -.621E-04 0.492E-04
0.462E+02 -.774E+02 -.147E+03 -.511E+02 0.842E+02 0.146E+03 0.487E+01 -.676E+01 0.413E+00 -.370E-04 -.912E-04 0.105E-03
-.239E+02 0.754E+02 -.163E+03 0.263E+02 -.831E+02 0.163E+03 -.234E+01 0.777E+01 -.514E+00 0.200E-05 0.193E-04 0.257E-03
0.345E+02 0.217E+01 -.197E+03 -.389E+02 -.531E+01 0.204E+03 0.451E+01 0.313E+01 -.625E+01 -.188E-04 0.344E-05 0.313E-03
-.922E+02 -.473E+01 -.155E+03 0.100E+03 0.534E+01 0.155E+03 -.824E+01 -.518E+00 -.408E+00 -.202E-04 0.828E-05 0.146E-03
-.628E+02 -.205E+02 -.143E+03 0.711E+02 0.204E+02 0.145E+03 -.816E+01 0.307E-01 -.186E+01 -.177E-03 0.696E-05 0.950E-04
0.250E+02 -.534E+02 -.731E+02 -.259E+02 0.559E+02 0.655E+02 0.447E+00 -.246E+01 0.774E+01 -.855E-04 0.214E-04 0.307E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.571E+02 0.954E+02 0.817E-13 0.497E-13 0.186E-11 0.134E+03 0.572E+02 -.954E+02 -.237E-03 -.462E-04 0.268E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.027330 0.109346 0.053101
3.62532 1.19678 7.19420 -0.073252 -0.051333 -0.078297
2.92476 0.84802 14.24624 0.006925 0.001784 -0.032964
0.96230 3.86229 3.50492 -0.005603 -0.034517 -0.024312
0.89405 3.71081 10.83523 -0.156116 0.490458 -0.674394
3.40850 3.60253 5.35461 -0.014644 0.020348 -0.082053
3.34321 3.36216 12.56078 0.110168 0.046134 0.035888
1.23929 6.13935 8.94711 -0.103583 -0.187463 0.226247
3.68274 6.07182 7.18273 -0.027791 -0.001303 0.039414
3.27014 5.75361 14.49300 0.151564 -0.085895 0.152644
1.08982 8.71998 3.43246 -0.001010 -0.011685 -0.039316
0.84398 8.52481 10.85858 0.449024 -0.327367 -0.020456
3.48793 8.48349 5.35145 -0.014561 -0.033758 -0.087256
3.36734 8.15505 12.63618 0.023285 0.053218 -0.024373
6.07189 1.67656 9.05853 0.022036 -0.040367 -0.213101
8.45604 0.95268 7.21879 0.069170 -0.031683 -0.111774
7.91909 1.20560 14.46209 0.029078 -0.031329 -0.022090
5.79779 3.58460 3.47826 0.035308 -0.017675 -0.016561
5.83046 4.12716 10.79817 -0.263062 0.857638 -0.174899
8.23616 3.37556 5.37470 0.018335 0.060625 -0.086578
8.15930 3.45237 12.55843 0.019698 0.012146 0.021273
6.14379 6.60354 9.02142 -0.062184 -0.086868 0.111762
8.51838 5.88055 7.14556 0.061236 0.023083 0.026656
7.99503 6.39400 15.23453 0.037377 -0.031404 -0.069075
5.86898 8.46188 3.45629 0.037994 -0.001730 0.002659
5.73321 9.00119 10.85066 0.400857 -0.670554 0.634628
8.33456 8.27454 5.30321 0.004625 0.002349 -0.110798
8.19201 8.35143 12.76419 0.001437 0.113661 -0.060382
9.41290 3.77993 15.25172 0.065629 -0.057082 -0.082909
5.26718 2.09965 15.19777 -0.032698 -0.140333 -0.121255
5.59420 4.96425 16.30309 -0.216327 0.075895 -0.366951
0.68013 0.15666 2.41968 -0.010334 -0.016852 0.017608
0.77674 0.28839 10.27115 -0.086660 -0.043030 0.037530
2.92021 2.35439 6.28671 0.005070 0.005358 0.037057
2.91733 1.80059 12.91302 -0.014056 0.115604 -0.005685
1.48725 2.62644 2.51923 0.005799 0.038531 0.010563
1.50449 2.70336 9.72062 -0.030257 -0.180072 -0.088755
4.05737 4.77897 6.27447 0.023977 -0.073687 -0.009474
3.47478 4.25110 13.93004 0.054037 -0.106068 0.036134
4.51547 3.01862 4.31122 0.030498 -0.022316 0.011172
4.35234 3.66185 11.25916 -0.495298 -0.694485 1.201578
2.15280 4.25210 4.55288 -0.038600 0.019904 0.018993
1.91896 3.96497 12.02729 0.005263 0.015272 0.030133
2.58763 0.69299 8.34567 0.018921 -0.005596 -0.011034
1.44580 0.69220 14.91083 0.007582 -0.013920 -0.003829
0.11914 1.41836 7.87318 -0.030373 0.021238 -0.014027
8.72666 2.26407 15.43640 -0.040492 0.020390 0.037231
0.47749 5.07869 2.56876 -0.005466 -0.015079 0.024472
0.67346 5.14452 10.10211 -0.275802 0.156780 -0.455390
2.98699 7.24018 6.28258 -0.013400 0.050032 -0.009314
3.76112 6.70604 13.25070 -0.022770 0.057221 -0.002080
1.59822 7.43957 2.49717 0.003352 0.000932 0.019707
1.38621 7.59228 9.65365 -0.057010 0.122088 -0.036875
4.09230 9.67716 6.28416 0.020033 -0.025038 0.024449
3.65125 9.20107 13.84740 -0.028140 -0.084829 -0.006848
4.62673 7.89546 4.34654 0.013436 0.004159 0.029689
4.26854 8.48829 11.32903 0.218166 -0.027188 -0.104752
2.25809 9.11915 4.50065 -0.017856 0.026504 0.030392
1.81506 8.36617 12.16665 0.014056 0.009465 0.028802
2.68258 5.63446 8.39551 0.064729 0.018969 -0.070566
0.26254 6.26723 7.65904 -0.016143 0.058392 -0.083013
9.01667 5.24941 15.92312 0.021565 -0.060822 0.067375
5.41966 9.63397 2.44706 0.011158 -0.015126 0.010634
5.59094 0.79048 10.34187 0.077596 -0.058456 0.253384
7.94797 1.90773 6.00750 -0.025485 0.022493 0.042384
7.64444 1.96934 13.03612 -0.005000 0.057948 0.002102
6.32127 2.31611 2.53522 -0.016809 0.022311 0.008651
6.40232 3.17232 9.60885 0.086045 -0.056889 0.196537
8.54868 4.34355 6.64167 -0.013674 -0.090091 -0.034491
8.99510 4.18390 13.72537 0.013655 0.006121 0.015492
9.48451 3.21744 4.35364 0.050797 -0.033465 0.001100
9.20524 3.18990 11.41077 1.080475 -0.321175 -1.734545
6.96219 3.95791 4.55639 -0.041183 0.012478 0.014650
6.86671 4.25530 12.05170 0.005520 -0.014517 -0.007100
7.37668 0.95853 8.42851 -0.089245 0.025804 0.082705
6.49381 0.97187 15.25323 0.043311 -0.037881 -0.000468
4.93530 1.82047 7.91530 0.074777 0.015187 0.089067
3.81396 1.44650 15.49426 -0.034367 0.067278 0.011346
5.38295 4.77343 2.47535 -0.004974 -0.003062 -0.006435
5.71103 5.65066 10.26152 -0.200744 0.066119 -0.344588
8.03299 6.78748 5.88898 -0.033171 0.040972 0.002065
8.21171 7.01568 13.71820 0.024050 -0.028098 -0.094969
6.36138 7.17899 2.51733 0.011731 0.019619 0.012300
6.30128 8.10329 9.62575 -0.003337 0.129523 -0.041295
8.65088 9.21306 6.59520 0.010936 -0.022661 0.021670
8.62064 9.55022 13.91962 0.069347 -0.049206 -0.030887
9.58184 8.14126 4.28272 0.060823 -0.026057 0.015926
9.10970 8.08260 11.38462 -0.702237 0.496005 1.674912
7.06457 8.87128 4.48811 -0.055793 0.041572 -0.001739
6.74349 8.83791 12.16712 -0.013340 -0.031525 -0.033976
7.54638 6.06967 8.42733 -0.024840 -0.007127 -0.003358
6.58294 5.58872 15.17090 0.273808 0.089771 -0.469444
5.05150 6.64868 7.82851 0.008889 0.023194 -0.044346
4.18395 5.73724 15.88659 0.181056 -0.096441 0.055129
5.48930 3.34276 16.19525 0.048207 -0.134285 -0.057555
5.25727 2.57925 13.61764 -0.084634 -0.012431 -0.057329
8.08503 7.57713 16.36236 -0.062325 -0.087399 0.048686
1.19534 3.56666 15.75523 0.003274 -0.031935 0.001886
1.78366 6.32991 14.83772 0.123200 -0.012734 -0.016432
6.29259 5.18320 17.77630 -0.219321 0.308176 0.135019
3.93853 6.10585 18.51056 -0.366149 0.285255 0.295130
0.98784 1.10046 2.51593 0.003527 -0.014420 -0.013643
1.92887 2.91052 1.70251 0.007712 -0.014698 -0.006149
0.91756 5.97300 2.56970 0.009997 0.008748 -0.011585
2.02938 7.68826 1.66312 0.000523 -0.016583 0.004945
5.75480 0.82636 2.53414 0.003856 -0.012878 -0.028089
6.69750 2.58163 1.68004 0.000145 -0.010634 0.001534
5.75744 5.69562 2.54052 0.013181 0.015601 -0.011600
6.75099 7.43171 1.66419 0.004712 -0.020406 0.004947
5.99251 2.19538 13.08900 -0.005334 -0.004227 -0.034082
0.76045 0.12985 14.49884 -0.012054 -0.000444 -0.000168
7.50725 8.35297 16.28420 -0.015073 0.019286 -0.037815
1.45623 2.62327 15.80310 0.015211 0.032342 0.004828
1.27574 5.94560 15.57247 0.045766 -0.011560 0.168164
7.26388 5.24223 17.78808 0.004334 0.093462 -0.051700
4.89021 6.11627 18.70398 0.143396 -0.080930 0.289413
3.91985 6.40479 17.58038 -0.405999 0.061881 0.143460
-----------------------------------------------------------------------------------
total drift: 0.040519 0.065202 0.058663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6762230802 eV
energy without entropy= -846.6878189303 energy(sigma->0) = -846.68008836
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.964 0.489 2.074
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.556 2.223
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.948 0.472 2.039
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.936
29 0.624 0.958 0.475 2.058
30 0.629 0.982 0.499 2.109
31 0.621 0.961 0.486 2.068
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 1.236 2.977 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 3.004 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.987 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.197
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 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.223
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 2.977 0.005 4.211
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 2.950 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 2.977 0.004 4.211
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 2.968 0.005 4.209
95 1.233 2.999 0.005 4.238
96 1.244 2.985 0.010 4.239
97 1.243 2.957 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.242 2.964 0.010 4.216
100 1.241 2.964 0.010 4.216
101 1.251 2.941 0.016 4.208
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 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.157 0.006 0.000 0.163
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.35 16.12 363.60
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): 1061.212
User time (sec): 874.482
System time (sec): 186.731
Elapsed time (sec): 1061.533
Maximum memory used (kb): 943100.
Average memory used (kb): N/A
Minor page faults: 297468
Major page faults: 0
Voluntary context switches: 22525