./iterations/neb0_image04_iter57_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 15:19:00
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 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 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.590 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- 57 1.62 55 1.62 51 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 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 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 0.657 0.650- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.574 0.509 0.696- 95 1.63 92 1.63 94 1.66 100 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 0.301 0.186 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 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 0.149 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.659- 17 1.65 29 1.68
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.566- 14 1.62 10 1.64
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 1.62
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 0.859 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 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.785 0.202 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.922 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.101 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.147 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.841 0.720 0.585- 28 1.64 24 1.65
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 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.675 0.576 0.648- 24 1.62 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.587 0.678- 31 1.66 10 1.66
95 0.561 0.342 0.692- 30 1.61 31 1.63
96 0.541 0.266 0.582- 110 0.98 30 1.65
97 0.830 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.649 0.633- 114 0.98 10 1.63
100 0.646 0.526 0.760- 115 0.98 31 1.66
101 0.407 0.633 0.788- 117 0.97 116 0.98
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.226 0.559- 96 0.98
111 0.079 0.014 0.619- 45 0.98
112 0.770 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.127 0.611 0.664- 99 0.98
115 0.746 0.537 0.760- 100 0.98
116 0.504 0.623 0.799- 101 0.98
117 0.407 0.653 0.748- 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
0.300655540 0.087030930 0.608297200
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343594650 0.345379340 0.535982450
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335590760 0.589686750 0.618733390
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345777440 0.837252580 0.539371670
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812443010 0.123465420 0.617200480
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837093080 0.353901040 0.535943860
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820475180 0.657033570 0.650452730
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840314450 0.857074110 0.544771850
0.965821010 0.387915120 0.650830150
0.540188240 0.214997390 0.648738950
0.573611220 0.508566850 0.696205200
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.300523360 0.185632800 0.551566080
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357322670 0.435656110 0.594596380
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196883940 0.406981170 0.513479290
0.265553040 0.071117070 0.356231120
0.148689670 0.071562010 0.636685860
0.012226590 0.145558030 0.336063180
0.895666850 0.232003110 0.658858620
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.386410210 0.688683680 0.565945680
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375178380 0.944198290 0.591100130
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186467870 0.859308760 0.519366760
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924876300 0.538838390 0.679620670
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784512970 0.201724010 0.556231050
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.922418990 0.429123950 0.585788250
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704575580 0.436494830 0.514358870
0.757023620 0.098367930 0.359767150
0.666523300 0.100672380 0.651242100
0.506479600 0.186823210 0.337860890
0.391810970 0.147469560 0.661627230
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.841498530 0.719890440 0.585477770
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884834360 0.979607680 0.594127140
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691870940 0.907073400 0.519245460
0.774439330 0.622893030 0.359716800
0.675308080 0.575652770 0.648219690
0.518404930 0.682313640 0.334156250
0.429240880 0.587372220 0.678169140
0.560650340 0.342270870 0.691588930
0.540690410 0.266183590 0.581721770
0.830092810 0.778363800 0.698613890
0.122278390 0.365771830 0.672608270
0.182775190 0.649346570 0.632992790
0.646261430 0.526219380 0.759897890
0.407313960 0.633383210 0.788449430
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
0.615209080 0.225737460 0.558974080
0.078879220 0.013648440 0.618869420
0.769856300 0.857332820 0.695127940
0.149240530 0.268992130 0.674547500
0.127444040 0.610709060 0.663800920
0.746109370 0.536589010 0.760170650
0.504445570 0.622826220 0.799045050
0.407474330 0.653231210 0.747728980
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
0.30065554 0.08703093 0.60829720
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34359465 0.34537934 0.53598245
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33559076 0.58968675 0.61873339
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34577744 0.83725258 0.53937167
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81244301 0.12346542 0.61720048
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83709308 0.35390104 0.53594386
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82047518 0.65703357 0.65045273
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84031445 0.85707411 0.54477185
0.96582101 0.38791512 0.65083015
0.54018824 0.21499739 0.64873895
0.57361122 0.50856685 0.69620520
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30052336 0.18563280 0.55156608
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35732267 0.43565611 0.59459638
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19688394 0.40698117 0.51347929
0.26555304 0.07111707 0.35623112
0.14868967 0.07156201 0.63668586
0.01222659 0.14555803 0.33606318
0.89566685 0.23200311 0.65885862
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38641021 0.68868368 0.56594568
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37517838 0.94419829 0.59110013
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18646787 0.85930876 0.51936676
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92487630 0.53883839 0.67962067
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78451297 0.20172401 0.55623105
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92241899 0.42912395 0.58578825
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70457558 0.43649483 0.51435887
0.75702362 0.09836793 0.35976715
0.66652330 0.10067238 0.65124210
0.50647960 0.18682321 0.33786089
0.39181097 0.14746956 0.66162723
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84149853 0.71989044 0.58547777
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88483436 0.97960768 0.59412714
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69187094 0.90707340 0.51924546
0.77443933 0.62289303 0.35971680
0.67530808 0.57565277 0.64821969
0.51840493 0.68231364 0.33415625
0.42924088 0.58737222 0.67816914
0.56065034 0.34227087 0.69158893
0.54069041 0.26618359 0.58172177
0.83009281 0.77836380 0.69861389
0.12227839 0.36577183 0.67260827
0.18277519 0.64934657 0.63299279
0.64626143 0.52621938 0.75989789
0.40731396 0.63338321 0.78844943
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
0.61520908 0.22573746 0.55897408
0.07887922 0.01364844 0.61886942
0.76985630 0.85733282 0.69512794
0.14924053 0.26899213 0.67454750
0.12744404 0.61070906 0.66380092
0.74610937 0.53658901 0.76017065
0.50444557 0.62282622 0.79904505
0.40747433 0.65323121 0.74772898
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92968379 0.84805723 14.25099215
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34809622 3.36548681 12.55682532
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27010375 5.74609639 14.49548787
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36936602 8.15845706 12.63622689
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91670467 1.20308656 14.45957534
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15690284 3.44852498 12.55592125
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99497271 6.40234536 15.23859841
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18829290 8.35160439 12.76274057
9.41126898 3.77996906 15.24744049
5.26376707 2.09500337 15.19844852
5.58945128 4.95563813 16.31047264
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.92839579 1.80886541 12.92191362
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48186644 4.24517255 13.93001372
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91850011 3.96575475 12.02962849
2.58763380 0.69298749 8.34566869
1.44887973 0.69732313 14.91607259
0.11913981 1.41836402 7.87318064
8.72766440 2.26071254 15.43552891
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76530474 6.71075416 13.25879429
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65585819 9.20057028 13.84810469
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81700259 8.37337954 12.16755826
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01229063 5.25061370 15.92193558
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64454542 1.96566331 13.03120305
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98834581 4.18152109 13.72365967
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86560992 4.25334530 12.05023501
7.37668040 0.95852859 8.42850966
6.49481632 0.98098389 15.25709152
4.93529930 1.82046514 7.91529682
3.81793147 1.43699058 15.50039102
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.19983096 7.01484281 13.71638584
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62210915 9.54561071 13.91902052
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74181184 8.83881347 12.16471648
7.54638465 6.06966901 8.42733008
6.58041803 5.60934480 15.18628347
5.05150353 6.64868245 7.82850569
4.18266049 5.72354287 15.88792960
5.46315632 3.33519688 16.20232414
5.26866038 2.59377808 13.62839148
8.08868997 7.58462594 16.36690266
1.19151976 3.56419776 15.75765131
1.78101994 6.32744077 14.82955253
6.29737818 5.12765003 17.80264460
3.96899757 6.17188868 18.47154094
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
5.99479414 2.19965805 13.09546587
0.76862436 0.13299477 14.49867473
7.50172614 8.35412534 16.28523494
1.45424748 2.62114539 15.80308297
1.24185551 5.95094451 15.55131554
7.27032846 5.22869502 17.80903473
4.91547906 6.06901799 18.71977174
3.97056026 6.36529394 17.51755527
--------------------------------------------------------------------------------------------------------
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) : 0.4237843E+04 (-0.2386755E+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 = 46129.06475123
-Hartree energ DENC = -76232.22159948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23267487
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00659045
eigenvalues EBANDS = -1932.29965658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.84267689 eV
energy without entropy = 4237.83608644 energy(sigma->0) = 4237.84048008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666510E+04 (-0.4570195E+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 = 46129.06475123
-Hartree energ DENC = -76232.22159948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23267487
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02427615
eigenvalues EBANDS = -6598.82701416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.66699498 eV
energy without entropy = -428.69127113 energy(sigma->0) = -428.67508703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141282E+03 (-0.5118812E+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 = 46129.06475123
-Hartree energ DENC = -76232.22159948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23267487
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01213318
eigenvalues EBANDS = -7112.94302359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.79514738 eV
energy without entropy = -942.80728056 energy(sigma->0) = -942.79919177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1232050E+02 (-0.1227408E+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 = 46129.06475123
-Hartree energ DENC = -76232.22159948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23267487
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01207981
eigenvalues EBANDS = -7125.26347079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.11564795 eV
energy without entropy = -955.12772776 energy(sigma->0) = -955.11967455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4053148E+00 (-0.4047458E+00)
number of electron 559.9999844 magnetization
augmentation part 51.8958350 magnetization
Broyden mixing:
rms(total) = 0.81276E+01 rms(broyden)= 0.81219E+01
rms(prec ) = 0.84391E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -76232.22159948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23267487
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01206112
eigenvalues EBANDS = -7125.66876689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.52096275 eV
energy without entropy = -955.53302387 energy(sigma->0) = -955.52498312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081201E+03 (-0.4705341E+02)
number of electron 559.9999870 magnetization
augmentation part 42.2562526 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37967E+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 = 46129.06475123
-Hartree energ DENC = -77535.39952338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.15554860
PAW double counting = 45923.75839275 -45527.13643880
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5774.57240618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.40090895 eV
energy without entropy = -847.41250479 energy(sigma->0) = -847.40477423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4607686E+00 (-0.1445782E+01)
number of electron 559.9999871 magnetization
augmentation part 41.5742821 magnetization
Broyden mixing:
rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01
rms(prec ) = 0.14886E+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 = 46129.06475123
-Hartree energ DENC = -77743.02539511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.31996449
PAW double counting = 65613.69863362 -65216.75974681
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5577.96711462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94014034 eV
energy without entropy = -846.95173621 energy(sigma->0) = -846.94400563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3318426E+00 (-0.9609129E-01)
number of electron 559.9999871 magnetization
augmentation part 41.7868973 magnetization
Broyden mixing:
rms(total) = 0.59382E+00 rms(broyden)= 0.59380E+00
rms(prec ) = 0.61106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0861 1.0861 2.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -77838.99759513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.26577309
PAW double counting = 75639.81934115 -75242.94217262
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5485.54716235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60829778 eV
energy without entropy = -846.61989365 energy(sigma->0) = -846.61216307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4647276E-01 (-0.4070010E-01)
number of electron 559.9999871 magnetization
augmentation part 41.7123847 magnetization
Broyden mixing:
rms(total) = 0.85473E-01 rms(broyden)= 0.85426E-01
rms(prec ) = 0.96127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
2.5211 1.0382 1.0382 1.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -77962.42242488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16024526
PAW double counting = 83489.98222304 -83093.67997038
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5367.39541616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56182502 eV
energy without entropy = -846.57342089 energy(sigma->0) = -846.56569031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5713735E-02 (-0.7442814E-02)
number of electron 559.9999871 magnetization
augmentation part 41.6684251 magnetization
Broyden mixing:
rms(total) = 0.59883E-01 rms(broyden)= 0.59853E-01
rms(prec ) = 0.68082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
2.5535 1.6459 1.0257 1.0257 0.6378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -77985.87577230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72485078
PAW double counting = 83060.02659785 -82663.68763218
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5344.54910102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56753875 eV
energy without entropy = -846.57913463 energy(sigma->0) = -846.57140405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7123397E-03 (-0.6555598E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6822351 magnetization
Broyden mixing:
rms(total) = 0.34848E-01 rms(broyden)= 0.34845E-01
rms(prec ) = 0.43661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
2.5057 2.2162 1.0355 1.0355 1.0141 1.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -77996.03917656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82069647
PAW double counting = 82859.91751022 -82463.49956188
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5334.55981276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56682641 eV
energy without entropy = -846.57842229 energy(sigma->0) = -846.57069171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.5223662E-03 (-0.7337003E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6824919 magnetization
Broyden mixing:
rms(total) = 0.12094E-01 rms(broyden)= 0.12081E-01
rms(prec ) = 0.21273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
2.9157 2.5228 1.1400 1.1400 0.8998 0.9161 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -78013.25117960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96488807
PAW double counting = 82530.79715081 -82134.31275690
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5317.55896926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56734878 eV
energy without entropy = -846.57894466 energy(sigma->0) = -846.57121407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3027972E-02 (-0.4452040E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6877980 magnetization
Broyden mixing:
rms(total) = 0.13817E-01 rms(broyden)= 0.13811E-01
rms(prec ) = 0.18061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
3.1157 2.5435 1.1261 1.1261 1.1408 1.1408 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -78025.81355221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03364923
PAW double counting = 82425.40261023 -82028.86768241
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5305.11891969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57037675 eV
energy without entropy = -846.58197263 energy(sigma->0) = -846.57424205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4028969E-02 (-0.3060042E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6877309 magnetization
Broyden mixing:
rms(total) = 0.98102E-02 rms(broyden)= 0.98017E-02
rms(prec ) = 0.12721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5710
3.4181 2.4711 2.0609 1.1166 1.1166 1.0218 0.9294 1.0020 1.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -78033.32030073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06012323
PAW double counting = 82468.70670438 -82072.16790298
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5297.64654773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57440572 eV
energy without entropy = -846.58600160 energy(sigma->0) = -846.57827101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4643022E-02 (-0.1088982E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6855249 magnetization
Broyden mixing:
rms(total) = 0.34114E-02 rms(broyden)= 0.34055E-02
rms(prec ) = 0.55635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
4.7592 2.7503 2.5033 1.0834 1.0834 1.0714 1.0714 0.9026 0.9026 0.8756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -78041.53453144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09465689
PAW double counting = 82564.17818186 -82167.64749906
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5289.46337511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57904874 eV
energy without entropy = -846.59064462 energy(sigma->0) = -846.58291404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2598287E-02 (-0.5027593E-04)
number of electron 559.9999871 magnetization
augmentation part 41.6841103 magnetization
Broyden mixing:
rms(total) = 0.38119E-02 rms(broyden)= 0.38104E-02
rms(prec ) = 0.45049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
5.3305 2.8184 2.4774 1.0286 1.0286 1.0194 1.0194 1.1942 1.1166 0.9120
0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -78046.50352391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10293606
PAW double counting = 82591.26679026 -82194.74072872
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5284.50063883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58164703 eV
energy without entropy = -846.59324291 energy(sigma->0) = -846.58551232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1121341E-02 (-0.2213456E-04)
number of electron 559.9999871 magnetization
augmentation part 41.6840429 magnetization
Broyden mixing:
rms(total) = 0.25367E-02 rms(broyden)= 0.25349E-02
rms(prec ) = 0.30154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6997
5.5961 2.7913 2.4667 1.2431 1.2431 1.0081 1.0081 1.2514 1.0478 1.0478
0.8464 0.8464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -78047.75289117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09804035
PAW double counting = 82573.75497875 -82177.22983738
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5283.24657702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58276837 eV
energy without entropy = -846.59436425 energy(sigma->0) = -846.58663366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.6692224E-03 (-0.3166661E-05)
number of electron 559.9999871 magnetization
augmentation part 41.6844195 magnetization
Broyden mixing:
rms(total) = 0.13624E-02 rms(broyden)= 0.13621E-02
rms(prec ) = 0.17704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8529
6.7916 3.1274 2.4921 2.4921 0.9728 0.9728 1.1858 1.1858 0.8952 1.0034
1.0034 0.9829 0.9829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -78048.39091066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09436917
PAW double counting = 82562.91068782 -82166.38559735
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5282.60550467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58343759 eV
energy without entropy = -846.59503347 energy(sigma->0) = -846.58730289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.6232761E-03 (-0.3984375E-05)
number of electron 559.9999871 magnetization
augmentation part 41.6847426 magnetization
Broyden mixing:
rms(total) = 0.72454E-03 rms(broyden)= 0.72386E-03
rms(prec ) = 0.88869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8472
7.0541 3.3851 2.5752 2.4853 0.9902 0.9902 1.1990 1.1990 1.0280 1.0280
0.8706 0.8706 1.0925 1.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -78049.17321592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09134049
PAW double counting = 82556.23816032 -82159.71407430
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5281.81978956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58406087 eV
energy without entropy = -846.59565675 energy(sigma->0) = -846.58792616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1095554E-03 (-0.3101351E-05)
number of electron 559.9999871 magnetization
augmentation part 41.6845254 magnetization
Broyden mixing:
rms(total) = 0.60975E-03 rms(broyden)= 0.60860E-03
rms(prec ) = 0.69441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8123
7.3047 3.5538 2.7803 2.4802 1.2508 1.2508 0.9876 0.9876 1.1979 0.9282
0.9282 1.0283 0.9755 0.8655 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -78049.33877183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09384899
PAW double counting = 82557.57111880 -82161.04720445
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5281.65668004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58417043 eV
energy without entropy = -846.59576630 energy(sigma->0) = -846.58803572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4576508E-04 (-0.3152763E-06)
number of electron 559.9999871 magnetization
augmentation part 41.6846181 magnetization
Broyden mixing:
rms(total) = 0.55112E-03 rms(broyden)= 0.55108E-03
rms(prec ) = 0.60028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8302
7.4451 3.7981 2.8064 2.4589 1.7133 0.9732 0.9732 1.2310 1.2310 0.9701
0.9701 1.0576 1.0576 0.8608 0.8684 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -78049.40009983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09414460
PAW double counting = 82556.84001143 -82160.31510125
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5281.59668924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58421619 eV
energy without entropy = -846.59581207 energy(sigma->0) = -846.58808148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2482681E-04 (-0.2073322E-06)
number of electron 559.9999871 magnetization
augmentation part 41.6846465 magnetization
Broyden mixing:
rms(total) = 0.25143E-03 rms(broyden)= 0.25133E-03
rms(prec ) = 0.28546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9045
7.8997 4.6658 2.9365 2.4991 2.2310 0.9891 0.9891 1.1724 1.1724 1.1140
1.0448 1.0448 0.9933 0.8548 0.8548 0.9573 0.9573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -78049.45337372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09470958
PAW double counting = 82559.12069614 -82162.59512691
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5281.54466421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58424102 eV
energy without entropy = -846.59583689 energy(sigma->0) = -846.58810631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8257288E-05 (-0.1579751E-06)
number of electron 559.9999871 magnetization
augmentation part 41.6846465 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.06475123
-Hartree energ DENC = -78049.50706991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09545013
PAW double counting = 82559.76108839 -82163.23525643
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5281.49197956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58424928 eV
energy without entropy = -846.59584515 energy(sigma->0) = -846.58811457
--------------------------------------------------------------------------------------------------------
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 -90.3338 2 -90.3151 3 -90.2437 4 -89.9606 5 -90.0849
6 -90.2314 7 -90.4196 8 -90.1944 9 -90.2548 10 -90.2391
11 -89.9349 12 -90.4632 13 -90.2193 14 -90.3466 15 -90.4722
16 -90.2964 17 -91.2067 18 -89.9744 19 -90.4202 20 -90.2027
21 -90.4878 22 -90.2571 23 -90.1847 24 -90.6766 25 -89.9555
26 -90.5980 27 -90.1972 28 -91.2322 29 -90.8177 30 -90.5868
31 -90.6515 32 -75.4487 33 -76.3579 34 -76.1645 35 -76.0422
36 -76.4596 37 -76.1432 38 -76.1555 39 -75.9122 40 -76.0695
41 -76.2923 42 -76.0784 43 -75.7599 44 -76.2139 45 -76.3450
46 -76.2166 47 -76.7440 48 -75.4750 49 -76.0009 50 -76.1147
51 -76.1539 52 -76.4307 53 -76.2059 54 -76.1723 55 -76.2095
56 -76.0584 57 -76.3434 58 -76.0595 59 -76.3621 60 -76.1347
61 -76.0847 62 -76.5784 63 -75.4786 64 -76.5264 65 -76.1461
66 -76.9556 67 -76.5118 68 -76.4481 69 -76.1291 70 -76.6317
71 -76.0804 72 -76.3852 73 -76.0647 74 -76.5682 75 -76.2888
76 -76.7965 77 -76.3059 78 -76.3797 79 -75.5004 80 -76.1272
81 -76.1003 82 -76.5735 83 -76.4973 84 -76.2586 85 -76.1732
86 -76.9435 87 -76.0573 88 -76.5506 89 -76.0481 90 -76.5128
91 -76.1932 92 -76.2644 93 -76.2027 94 -76.3472 95 -76.5401
96 -76.5203 97 -76.3830 98 -76.3571 99 -76.0111 100 -76.3069
101 -74.6080 102 -38.9357 103 -40.6674 104 -38.9709 105 -40.6264
106 -38.9494 107 -40.7146 108 -38.9760 109 -40.6988 110 -40.4769
111 -40.3421 112 -40.6450 113 -40.2278 114 -40.0539 115 -40.4787
116 -38.5513 117 -38.7538
E-fermi : -1.2016 XC(G=0): -6.1372 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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266 -2.9693 2.00000
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271 -2.8000 2.00000
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275 -2.6549 2.00000
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277 -2.5109 2.00000
278 -2.4966 2.00000
279 -2.4341 2.00000
280 -1.3699 1.99997
281 2.5263 -0.00000
282 3.1250 -0.00000
283 3.6196 -0.00000
284 4.0167 -0.00000
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286 4.4575 0.00000
287 4.4915 0.00000
288 4.5362 0.00000
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290 4.8367 0.00000
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295 5.2253 0.00000
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297 5.3508 0.00000
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299 5.4602 0.00000
300 5.5118 0.00000
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302 5.6474 0.00000
303 5.7081 0.00000
304 5.7531 0.00000
305 5.8520 0.00000
306 5.8741 0.00000
307 5.9679 0.00000
308 6.0151 0.00000
309 6.0715 0.00000
310 6.0978 0.00000
311 6.2022 0.00000
312 6.2125 0.00000
313 6.2327 0.00000
314 6.2501 0.00000
315 6.3187 0.00000
316 6.3373 0.00000
317 6.3601 0.00000
318 6.4082 0.00000
319 6.4165 0.00000
320 6.4709 0.00000
321 6.5239 0.00000
322 6.5675 0.00000
323 6.5968 0.00000
324 6.6217 0.00000
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335 6.9039 0.00000
336 6.9305 0.00000
337 6.9806 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.018 0.076 -0.081 -0.008 -0.034
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0.198 -0.116 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.018 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57742.35401 57582.85338-69196.33120 -31.65792 397.44305 -182.93710
Hartree 67663.42884 67286.67517-56900.49704 15.88426 444.47355 -118.05239
E(xc) -2611.07475 -2609.81359 -2611.19358 0.74836 -0.17560 -0.51400
Local ************************118191.03108 33.94381 -865.14221 265.59776
n-local -800.24295 -794.41528 -782.06446 -10.43776 -4.90413 1.33294
augment 335.06561 332.19671 330.00628 0.04874 1.99199 2.04978
Kinetic 10527.44507 10480.98932 10445.59017 -0.42346 29.93703 29.18287
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3410743 -23.1031112 -39.8615585 8.1060216 3.6236861 -3.3401349
in kB -12.4897637 -16.6398226 -28.7099541 5.8382942 2.6099296 -2.4057042
external PRESSURE = -19.2798468 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
-----------------------------------------------------------------------------------------------
0.484E+01 0.112E+02 0.736E+02 -.435E+01 -.104E+02 -.735E+02 -.468E+00 -.763E+00 -.149E-01 -.508E-04 -.105E-03 -.190E-03
0.237E+01 0.783E+01 0.232E+03 -.253E+01 -.762E+01 -.231E+03 0.814E-01 -.260E+00 -.304E+00 0.649E-05 -.509E-04 0.211E-03
0.469E+02 0.570E+02 -.455E+03 -.465E+02 -.581E+02 0.455E+03 -.464E+00 0.115E+01 -.186E+00 0.254E-04 -.179E-03 0.381E-03
0.239E+01 -.911E+01 0.508E+03 -.271E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 0.379E-04 -.690E-04 0.168E-03
0.179E+02 -.109E+01 -.765E+02 -.151E+02 0.233E+01 0.771E+02 -.297E+01 -.741E+00 -.128E+01 -.116E-03 -.532E-04 -.349E-03
0.818E+01 0.282E+00 0.375E+03 -.800E+01 -.986E-01 -.376E+03 -.195E+00 -.162E+00 0.294E+00 -.385E-04 -.571E-04 0.446E-03
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0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.222E-03 -.313E-03 0.162E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.291E-05 0.474E-04 -.136E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.498E-05 -.362E-04 -.120E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.106E-05 -.601E-04 -.212E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.117E-04 0.476E-05 0.149E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.259E-06 0.542E-04 -.675E-04
-.328E+02 0.393E+02 -.270E+02 0.385E+02 -.423E+02 0.226E+02 -.569E+01 0.304E+01 0.442E+01 0.235E-04 -.510E-04 0.105E-04
0.447E+02 0.552E+02 -.964E+02 -.505E+02 -.599E+02 0.931E+02 0.577E+01 0.470E+01 0.328E+01 -.313E-04 -.795E-04 0.398E-04
0.468E+02 -.767E+02 -.146E+03 -.518E+02 0.834E+02 0.146E+03 0.494E+01 -.668E+01 0.440E+00 -.766E-04 -.473E-04 0.996E-04
-.240E+02 0.751E+02 -.163E+03 0.263E+02 -.828E+02 0.163E+03 -.236E+01 0.777E+01 -.497E+00 0.137E-04 -.429E-05 0.256E-03
0.355E+02 0.109E+01 -.195E+03 -.400E+02 -.405E+01 0.201E+03 0.468E+01 0.299E+01 -.602E+01 -.307E-04 0.289E-05 0.327E-03
-.916E+02 -.785E+01 -.154E+03 0.994E+02 0.876E+01 0.154E+03 -.806E+01 -.833E+00 -.358E+00 -.369E-04 0.149E-04 0.145E-03
-.595E+02 -.113E+02 -.147E+03 0.666E+02 0.105E+02 0.149E+03 -.761E+01 0.926E+00 -.225E+01 -.160E-03 0.184E-04 0.948E-04
0.237E+02 -.465E+02 -.742E+02 -.243E+02 0.483E+02 0.662E+02 0.358E+00 -.166E+01 0.804E+01 -.897E-04 0.449E-04 0.301E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.520E+02 0.982E+02 0.593E-12 0.185E-12 0.782E-12 0.134E+03 0.521E+02 -.982E+02 -.329E-03 -.190E-03 0.276E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.022917 0.099290 0.049797
3.62532 1.19678 7.19420 -0.074152 -0.052704 -0.085786
2.92968 0.84806 14.25099 -0.039140 -0.014748 -0.083311
0.96230 3.86229 3.50492 -0.005645 -0.034669 -0.031410
0.89405 3.71081 10.83523 -0.131766 0.501654 -0.633430
3.40850 3.60253 5.35461 -0.015018 0.020135 -0.089665
3.34810 3.36549 12.55683 -0.039860 0.047744 0.139122
1.23929 6.13935 8.94711 -0.105146 -0.188949 0.220106
3.68274 6.07182 7.18273 -0.027827 -0.000730 0.031210
3.27010 5.74610 14.49549 0.035454 0.043317 0.028984
1.08982 8.71998 3.43246 -0.000967 -0.011448 -0.047103
0.84398 8.52481 10.85858 0.465976 -0.312724 0.014654
3.48793 8.48349 5.35145 -0.014687 -0.033417 -0.094989
3.36937 8.15846 12.63623 -0.009609 -0.082751 0.056142
6.07189 1.67656 9.05853 0.022878 -0.047428 -0.220635
8.45604 0.95268 7.21879 0.069626 -0.032765 -0.118409
7.91670 1.20309 14.45958 0.137011 0.004801 0.006183
5.79779 3.58460 3.47826 0.035793 -0.018252 -0.023762
5.83046 4.12716 10.79817 -0.252758 0.866679 -0.231481
8.23616 3.37556 5.37470 0.018349 0.060890 -0.093869
8.15690 3.44852 12.55592 0.023491 0.039409 0.012122
6.14379 6.60354 9.02142 -0.060257 -0.082067 0.103065
8.51838 5.88055 7.14556 0.060517 0.022417 0.019438
7.99497 6.40235 15.23860 0.070541 -0.037621 -0.050103
5.86898 8.46188 3.45629 0.038122 -0.001370 -0.005230
5.73321 9.00119 10.85066 0.366230 -0.660979 0.578967
8.33456 8.27454 5.30321 0.004657 0.003322 -0.118221
8.18829 8.35160 12.76274 0.065057 0.074365 -0.049389
9.41127 3.77997 15.24744 0.039819 -0.106087 0.024895
5.26377 2.09500 15.19845 0.008579 -0.005878 -0.005191
5.58945 4.95564 16.31047 0.212805 -0.000517 -0.187049
0.68013 0.15666 2.41968 -0.010095 -0.017642 0.021086
0.77674 0.28839 10.27115 -0.089770 -0.034924 0.027821
2.92021 2.35439 6.28671 0.005308 0.003774 0.041031
2.92840 1.80887 12.92191 -0.037592 -0.032627 -0.005931
1.48725 2.62644 2.51923 0.005663 0.039649 0.013484
1.50449 2.70336 9.72062 -0.025407 -0.173260 -0.080197
4.05737 4.77897 6.27447 0.024260 -0.071876 -0.005260
3.48187 4.24517 13.93001 0.014668 0.029343 0.059433
4.51547 3.01862 4.31122 0.028688 -0.022357 0.015187
4.35234 3.66185 11.25916 -0.432070 -0.675556 1.118239
2.15280 4.25210 4.55288 -0.036548 0.019732 0.023079
1.91850 3.96575 12.02963 0.018198 -0.007035 -0.005303
2.58763 0.69299 8.34567 0.018597 -0.004595 -0.007958
1.44888 0.69732 14.91607 0.041391 -0.034175 -0.058997
0.11914 1.41836 7.87318 -0.028487 0.022857 -0.011275
8.72766 2.26071 15.43553 -0.053382 0.040885 -0.031702
0.47749 5.07869 2.56876 -0.005264 -0.016126 0.027325
0.67346 5.14452 10.10211 -0.274342 0.154007 -0.453229
2.98699 7.24018 6.28258 -0.013269 0.047688 -0.005015
3.76530 6.71075 13.25879 -0.062626 -0.004619 0.020715
1.59822 7.43957 2.49717 0.003093 0.001478 0.022757
1.38621 7.59228 9.65365 -0.054367 0.122177 -0.025489
4.09230 9.67716 6.28416 0.020288 -0.023085 0.028424
3.65586 9.20057 13.84810 -0.058701 0.021628 0.018806
4.62673 7.89546 4.34654 0.011513 0.003764 0.033992
4.26854 8.48829 11.32903 0.246096 -0.019994 -0.147731
2.25809 9.11915 4.50065 -0.015756 0.026218 0.034736
1.81700 8.37338 12.16756 -0.008378 -0.010056 0.000614
2.68258 5.63446 8.39551 0.063815 0.018115 -0.066257
0.26254 6.26723 7.65904 -0.013796 0.058690 -0.079044
9.01229 5.25061 15.92194 0.098090 -0.085135 0.012701
5.41966 9.63397 2.44706 0.011370 -0.016024 0.014303
5.59094 0.79048 10.34187 0.073846 -0.053184 0.250975
7.94797 1.90773 6.00750 -0.025400 0.020935 0.046010
7.64455 1.96566 13.03120 -0.011741 -0.012692 0.033136
6.32127 2.31611 2.53522 -0.017152 0.023569 0.011661
6.40232 3.17232 9.60885 0.078123 -0.055437 0.199643
8.54868 4.34355 6.64167 -0.013333 -0.088369 -0.030508
8.98835 4.18152 13.72366 0.034931 0.039066 0.025433
9.48451 3.21744 4.35364 0.049018 -0.033921 0.004992
9.20524 3.18990 11.41077 1.105449 -0.324802 -1.764553
6.96219 3.95791 4.55639 -0.039406 0.012338 0.018621
6.86561 4.25335 12.05024 0.014642 -0.005736 0.012521
7.37668 0.95853 8.42851 -0.091430 0.027102 0.086649
6.49482 0.98098 15.25709 0.108472 -0.195494 -0.024867
4.93530 1.82047 7.91530 0.076394 0.016615 0.093039
3.81793 1.43699 15.50039 -0.093898 0.030651 0.002292
5.38295 4.77343 2.47535 -0.005088 -0.003933 -0.003566
5.71103 5.65066 10.26152 -0.206590 0.057914 -0.337509
8.03299 6.78748 5.88898 -0.032882 0.038922 0.006113
8.19983 7.01484 13.71639 0.061492 -0.011761 -0.081306
6.36138 7.17899 2.51733 0.011438 0.020141 0.015319
6.30128 8.10329 9.62575 -0.005025 0.126572 -0.042037
8.65088 9.21306 6.59520 0.011124 -0.020999 0.025520
8.62211 9.54561 13.91902 0.003517 0.038075 -0.013104
9.58184 8.14126 4.28272 0.058869 -0.026740 0.020039
9.10970 8.08260 11.38462 -0.715168 0.488345 1.686331
7.06457 8.87128 4.48811 -0.053813 0.041254 0.002373
6.74181 8.83881 12.16472 0.006050 -0.024029 0.003780
7.54638 6.06967 8.42733 -0.027254 -0.007368 0.001049
6.58042 5.60934 15.18628 -0.006928 -0.133044 -0.267282
5.05150 6.64868 7.82851 0.010299 0.022486 -0.040334
4.18266 5.72354 15.88793 0.102594 -0.052134 0.024456
5.46316 3.33520 16.20232 0.135746 0.011612 -0.071173
5.26866 2.59378 13.62839 -0.094800 -0.032119 -0.164063
8.08869 7.58463 16.36690 -0.059652 -0.055308 0.018335
1.19152 3.56420 15.75765 0.006359 0.007442 -0.022227
1.78102 6.32744 14.82955 0.080395 -0.098818 0.093443
6.29738 5.12765 17.80264 -0.126196 0.324633 -0.197142
3.96900 6.17189 18.47154 -0.016864 0.134634 0.906530
0.98784 1.10046 2.51593 0.003494 -0.014693 -0.014310
1.92887 2.91052 1.70251 0.007624 -0.015093 -0.007011
0.91756 5.97300 2.56970 0.010157 0.009251 -0.012172
2.02938 7.68826 1.66312 0.000494 -0.016514 0.003758
5.75480 0.82636 2.53414 0.003851 -0.013111 -0.028801
6.69750 2.58163 1.68004 0.000224 -0.011060 0.000501
5.75744 5.69562 2.54052 0.013373 0.016140 -0.012132
6.75099 7.43171 1.66419 0.004676 -0.020345 0.003767
5.99479 2.19966 13.09547 -0.000819 -0.014544 -0.033863
0.76862 0.13299 14.49867 -0.033104 -0.000818 0.012572
7.50173 8.35413 16.28523 0.006112 0.010681 -0.011945
1.45425 2.62115 15.80308 -0.004682 0.029037 0.001453
1.24186 5.95094 15.55132 0.202344 0.035461 0.044100
7.27033 5.22870 17.80903 -0.231457 0.079820 -0.080637
4.91548 6.06902 18.71977 -0.473593 0.075710 -0.138867
3.97056 6.36529 17.51756 -0.207011 0.183823 0.079001
-----------------------------------------------------------------------------------
total drift: 0.036985 0.074998 0.034578
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5842492751 eV
energy without entropy= -846.5958451514 energy(sigma->0) = -846.58811457
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.504 2.122
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.606 0.929 0.476 2.010
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.960 0.487 2.067
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.474 2.043
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.624 0.957 0.474 2.054
30 0.630 0.989 0.506 2.124
31 0.619 0.952 0.476 2.048
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
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 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.958 0.006 4.200
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 2.984 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.240 2.959 0.007 4.206
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.976 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 1.234 2.949 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.239 2.958 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.239 2.991 0.006 4.236
93 1.231 3.007 0.005 4.242
94 1.235 2.973 0.005 4.213
95 1.234 2.999 0.005 4.238
96 1.245 2.986 0.010 4.241
97 1.243 2.955 0.011 4.209
98 1.245 2.958 0.011 4.214
99 1.241 2.962 0.010 4.213
100 1.242 2.954 0.010 4.206
101 1.248 2.943 0.015 4.206
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.149 0.006 0.000 0.155
116 0.152 0.006 0.000 0.158
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.12 239.35 16.12 363.59
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): 1060.193
User time (sec): 875.572
System time (sec): 184.620
Elapsed time (sec): 1060.790
Maximum memory used (kb): 943892.
Average memory used (kb): N/A
Minor page faults: 309084
Major page faults: 0
Voluntary context switches: 23057