iterations/neb0_image06_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 20:36:59
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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.346 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.593 0.615- 39 1.61 51 1.63 99 1.64 94 1.66
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 57 1.62 51 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.58 74 1.61 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.659 0.654- 92 1.62 97 1.64 82 1.67 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.546- 90 1.64 82 1.65 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68
31 0.579 0.514 0.717- 95 1.66 100 1.66 92 1.68 101 1.71 94 2.08
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.185 0.552- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.352 0.438 0.594- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.898 0.231 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.592- 14 1.62 3 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.541 0.679- 29 1.66 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.202 0.557- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.438 0.514- 21 1.61 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.663 0.110 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.662- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.719 0.588- 28 1.65 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.879 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.590 0.663- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.601 0.675- 117 1.00 10 1.66 31 2.08
95 0.548 0.354 0.696- 30 1.60 31 1.66
96 0.540 0.275 0.584- 110 0.98 30 1.66
97 0.837 0.785 0.699- 112 0.97 24 1.64
98 0.120 0.369 0.673- 113 0.98 29 1.63
99 0.168 0.651 0.628- 114 0.98 10 1.64
100 0.699 0.487 0.765- 115 0.96 31 1.66
101 0.470 0.582 0.766- 116 0.97 31 1.71
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.611 0.229 0.562- 96 0.98
111 0.080 0.015 0.619- 45 0.98
112 0.771 0.860 0.697- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.119 0.613 0.661- 99 0.98
115 0.787 0.531 0.762- 100 0.96
116 0.516 0.605 0.802- 101 0.97
117 0.379 0.645 0.711- 94 1.00
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)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.301889690 0.088778060 0.609072950
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342103680 0.345670770 0.536278880
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322126940 0.593019520 0.614619060
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342328100 0.840754650 0.539063230
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808899900 0.124960760 0.618025030
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834826450 0.353702270 0.536204170
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811872630 0.659366710 0.653987390
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836399890 0.855525410 0.545817990
0.962849240 0.389094670 0.651221560
0.537767020 0.228114430 0.652332910
0.578561730 0.513613540 0.716513180
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301548830 0.185259180 0.551643950
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.352464930 0.438260290 0.594463810
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195430360 0.406720800 0.513521990
0.263719420 0.072158670 0.356370560
0.149973840 0.071967530 0.637377500
0.010392970 0.146599630 0.336202620
0.897691570 0.231308680 0.658505740
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377350020 0.688264250 0.562301350
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374772980 0.944573150 0.591615720
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183638990 0.864560530 0.519658380
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921509960 0.540703190 0.679123950
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781636500 0.201624340 0.556505590
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.920070530 0.429217560 0.585985230
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703190470 0.437561060 0.514266920
0.755190000 0.099409530 0.359906590
0.663496150 0.110339010 0.653293380
0.504645980 0.187864810 0.338000330
0.391125090 0.151998650 0.662137290
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829275280 0.718934550 0.587588290
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.878788000 0.979392040 0.595142960
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689619610 0.907245130 0.519216000
0.772605710 0.623934630 0.359856240
0.661789100 0.589936320 0.662563090
0.516571310 0.683355240 0.334295690
0.410147240 0.600881440 0.675352720
0.548099020 0.353615720 0.696272150
0.539891620 0.275135490 0.584402440
0.837032010 0.785453850 0.699421500
0.120068400 0.369085070 0.672866440
0.168269430 0.651269250 0.628363500
0.699299880 0.486603370 0.765185190
0.469956270 0.582236090 0.766015600
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.611202170 0.228753780 0.561765140
0.080108600 0.015144980 0.619090110
0.771467390 0.860409590 0.696589510
0.147912990 0.272433860 0.674219580
0.118638410 0.612669240 0.660828810
0.786914590 0.531435580 0.761970620
0.515696900 0.604673620 0.801799730
0.378872760 0.644713570 0.711469270
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)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30188969 0.08877806 0.60907295
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34210368 0.34567077 0.53627888
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32212694 0.59301952 0.61461906
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34232810 0.84075465 0.53906323
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80889990 0.12496076 0.61802503
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83482645 0.35370227 0.53620417
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81187263 0.65936671 0.65398739
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83639989 0.85552541 0.54581799
0.96284924 0.38909467 0.65122156
0.53776702 0.22811443 0.65233291
0.57856173 0.51361354 0.71651318
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30154883 0.18525918 0.55164395
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35246493 0.43826029 0.59446381
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19543036 0.40672080 0.51352199
0.26371942 0.07215867 0.35637056
0.14997384 0.07196753 0.63737750
0.01039297 0.14659963 0.33620262
0.89769157 0.23130868 0.65850574
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37735002 0.68826425 0.56230135
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37477298 0.94457315 0.59161572
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18363899 0.86456053 0.51965838
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92150996 0.54070319 0.67912395
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78163650 0.20162434 0.55650559
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.92007053 0.42921756 0.58598523
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70319047 0.43756106 0.51426692
0.75519000 0.09940953 0.35990659
0.66349615 0.11033901 0.65329338
0.50464598 0.18786481 0.33800033
0.39112509 0.15199865 0.66213729
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82927528 0.71893455 0.58758829
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87878800 0.97939204 0.59514296
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68961961 0.90724513 0.51921600
0.77260571 0.62393463 0.35985624
0.66178910 0.58993632 0.66256309
0.51657131 0.68335524 0.33429569
0.41014724 0.60088144 0.67535272
0.54809902 0.35361572 0.69627215
0.53989162 0.27513549 0.58440244
0.83703201 0.78545385 0.69942150
0.12006840 0.36908507 0.67286644
0.16826943 0.65126925 0.62836350
0.69929988 0.48660337 0.76518519
0.46995627 0.58223609 0.76601560
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61120217 0.22875378 0.56176514
0.08010860 0.01514498 0.61909011
0.77146739 0.86040959 0.69658951
0.14791299 0.27243386 0.67421958
0.11863841 0.61266924 0.66082881
0.78691459 0.53143558 0.76197062
0.51569690 0.60467362 0.80179973
0.37887276 0.64471357 0.71146927
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94170974 0.86508183 14.26916617
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33356773 3.36832660 12.56376999
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13890798 5.77857197 14.39909866
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33575455 8.19258235 12.62900085
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88217947 1.21765763 14.47889263
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13481607 3.44658810 12.56201971
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91114671 6.42508022 15.32140730
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15014818 8.33651336 12.78724921
9.38231111 3.79146297 15.25661032
5.24017393 2.22282000 15.28264667
5.63769064 5.00481469 16.78624150
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93838830 1.80522473 12.92373793
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.43453107 4.27054851 13.92690791
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90433597 3.96321763 12.03062885
2.56976642 0.70313717 8.34893544
1.46139309 0.70127464 14.93227611
0.10127243 1.42851371 7.87644740
8.74739392 2.25394580 15.42726175
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67701935 6.70666710 13.17341609
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65190784 9.20422304 13.86018377
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78943708 8.42455446 12.17439024
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97948793 5.26878491 15.91029858
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61651618 1.96469209 13.03763488
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96546167 4.18243325 13.72827445
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85211296 4.26373499 12.04808084
7.35881302 0.96867827 8.43177642
6.46531880 1.07517862 15.30514825
4.91743192 1.83061483 7.91856357
3.81124804 1.48112349 15.51234055
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08072370 7.00552831 13.76583043
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.56319148 9.54350944 13.94281882
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71987416 8.84048687 12.16402630
7.52851727 6.07981869 8.43059684
6.44868476 5.74852828 15.52231605
5.03363615 6.65883213 7.83177245
3.99660595 5.85518103 15.82194741
5.34085224 3.44574473 16.31204112
5.26087671 2.68100826 13.69119336
8.15630776 7.65371366 16.38582309
1.16998491 3.59648303 15.76369964
1.63967117 6.34617598 14.72109900
6.81420181 4.74161895 17.92651377
4.57940428 5.67349478 17.94596835
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.95574953 2.22905003 13.16085394
0.78060383 0.14757753 14.50384499
7.51742512 8.38410638 16.31947613
1.44131151 2.65468271 15.79540057
1.15605063 5.97004513 15.48168590
7.66794758 5.17847835 17.85120385
5.02511562 5.89213325 18.78430750
3.69185741 6.28229533 16.66807439
--------------------------------------------------------------------------------------------------------
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 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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 1342
Maximum index for augmentation-charges 1361 (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) : 0.4240155E+04 (-0.2386341E+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 = 46004.52074054
-Hartree energ DENC = -76110.65037295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29786416
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00535887
eigenvalues EBANDS = -1927.06798463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.15480465 eV
energy without entropy = 4240.16016352 energy(sigma->0) = 4240.15659094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4667262E+04 (-0.4569701E+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 = 46004.52074054
-Hartree energ DENC = -76110.65037295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29786416
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02726717
eigenvalues EBANDS = -6594.36227915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.10686382 eV
energy without entropy = -427.13413099 energy(sigma->0) = -427.11595288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5153364E+03 (-0.5130898E+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 = 46004.52074054
-Hartree energ DENC = -76110.65037295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29786416
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10776024
eigenvalues EBANDS = -7109.77918411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.44327572 eV
energy without entropy = -942.55103595 energy(sigma->0) = -942.47919580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233185E+02 (-0.1228561E+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 = 46004.52074054
-Hartree energ DENC = -76110.65037295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29786416
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11479232
eigenvalues EBANDS = -7122.11806738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.77512691 eV
energy without entropy = -954.88991922 energy(sigma->0) = -954.81339101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4046432E+00 (-0.4041062E+00)
number of electron 560.0000180 magnetization
augmentation part 51.9046476 magnetization
Broyden mixing:
rms(total) = 0.81170E+01 rms(broyden)= 0.81114E+01
rms(prec ) = 0.84291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -76110.65037295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29786416
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11187379
eigenvalues EBANDS = -7122.51979208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17977014 eV
energy without entropy = -955.29164393 energy(sigma->0) = -955.21706140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079889E+03 (-0.4700626E+02)
number of electron 560.0000152 magnetization
augmentation part 42.2744901 magnetization
Broyden mixing:
rms(total) = 0.37527E+01 rms(broyden)= 0.37503E+01
rms(prec ) = 0.37866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77432.78165325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08680158
PAW double counting = 45853.67276890 -45457.04211641
entropy T*S EENTRO = 0.10870338
eigenvalues EBANDS = -5752.47328893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19087320 eV
energy without entropy = -847.29957658 energy(sigma->0) = -847.22710766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5667115E+00 (-0.1485530E+01)
number of electron 560.0000149 magnetization
augmentation part 41.5867917 magnetization
Broyden mixing:
rms(total) = 0.14769E+01 rms(broyden)= 0.14766E+01
rms(prec ) = 0.15051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2414 1.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77651.01486421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.23671611
PAW double counting = 65372.97385527 -64976.04941132
entropy T*S EENTRO = 0.01302860
eigenvalues EBANDS = -5545.02139765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62416168 eV
energy without entropy = -846.63719028 energy(sigma->0) = -846.62850455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3409357E+00 (-0.1434296E+00)
number of electron 560.0000150 magnetization
augmentation part 41.7903033 magnetization
Broyden mixing:
rms(total) = 0.58360E+00 rms(broyden)= 0.58357E+00
rms(prec ) = 0.60164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
1.0978 1.0978 2.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77755.22463791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.36188137
PAW double counting = 75869.29422386 -75472.37798920
entropy T*S EENTRO = 0.01160096
eigenvalues EBANDS = -5444.58621658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28322596 eV
energy without entropy = -846.29482692 energy(sigma->0) = -846.28709295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.7038614E-01 (-0.5613018E-01)
number of electron 560.0000149 magnetization
augmentation part 41.7263359 magnetization
Broyden mixing:
rms(total) = 0.10186E+00 rms(broyden)= 0.10179E+00
rms(prec ) = 0.11375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
2.5083 1.2002 1.1104 0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77879.20514873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90201574
PAW double counting = 83103.27334505 -82706.91962947
entropy T*S EENTRO = 0.01193817
eigenvalues EBANDS = -5325.51327212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21283982 eV
energy without entropy = -846.22477800 energy(sigma->0) = -846.21681921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.6450036E-02 (-0.6066922E-02)
number of electron 560.0000149 magnetization
augmentation part 41.6936967 magnetization
Broyden mixing:
rms(total) = 0.70994E-01 rms(broyden)= 0.70978E-01
rms(prec ) = 0.80999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
2.5757 1.4904 0.9712 0.9712 1.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77903.13219228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52258680
PAW double counting = 82943.66354602 -82547.31375716
entropy T*S EENTRO = 0.01165426
eigenvalues EBANDS = -5302.19613895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20638978 eV
energy without entropy = -846.21804404 energy(sigma->0) = -846.21027454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6754220E-02 (-0.2069231E-02)
number of electron 560.0000149 magnetization
augmentation part 41.6965680 magnetization
Broyden mixing:
rms(total) = 0.34112E-01 rms(broyden)= 0.34098E-01
rms(prec ) = 0.44979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
2.5336 2.0102 1.0021 1.0021 1.0166 1.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77922.91129581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79344919
PAW double counting = 82651.09804931 -82254.65975105
entropy T*S EENTRO = 0.01162104
eigenvalues EBANDS = -5282.76961977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19963556 eV
energy without entropy = -846.21125660 energy(sigma->0) = -846.20350924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3513932E-02 (-0.3872096E-03)
number of electron 560.0000149 magnetization
augmentation part 41.6943383 magnetization
Broyden mixing:
rms(total) = 0.14306E-01 rms(broyden)= 0.14302E-01
rms(prec ) = 0.26493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
2.9100 2.5163 1.1588 1.1588 0.9165 1.0000 1.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77938.69271639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90886348
PAW double counting = 82330.79104534 -81934.29830859
entropy T*S EENTRO = 0.01163143
eigenvalues EBANDS = -5267.15454843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19612163 eV
energy without entropy = -846.20775306 energy(sigma->0) = -846.19999877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.7130892E-03 (-0.4692751E-03)
number of electron 560.0000149 magnetization
augmentation part 41.6970706 magnetization
Broyden mixing:
rms(total) = 0.12913E-01 rms(broyden)= 0.12907E-01
rms(prec ) = 0.18835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
2.8370 2.5602 1.4492 1.0587 1.0587 1.0715 0.9451 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77959.57958729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04031448
PAW double counting = 82151.68469658 -81755.13025848
entropy T*S EENTRO = 0.01164126
eigenvalues EBANDS = -5246.46012663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19540854 eV
energy without entropy = -846.20704981 energy(sigma->0) = -846.19928896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3747420E-02 (-0.3180020E-03)
number of electron 560.0000149 magnetization
augmentation part 41.6966993 magnetization
Broyden mixing:
rms(total) = 0.75790E-02 rms(broyden)= 0.75688E-02
rms(prec ) = 0.11644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5643
3.1480 2.7835 2.1725 1.0089 1.0089 1.1186 1.1186 1.0056 0.7139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77971.03886963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06674484
PAW double counting = 82236.65404761 -81840.10795345
entropy T*S EENTRO = 0.01165123
eigenvalues EBANDS = -5235.02268810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19915596 eV
energy without entropy = -846.21080720 energy(sigma->0) = -846.20303971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4620607E-02 (-0.1057492E-03)
number of electron 560.0000149 magnetization
augmentation part 41.6945519 magnetization
Broyden mixing:
rms(total) = 0.41835E-02 rms(broyden)= 0.41788E-02
rms(prec ) = 0.60000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6917
4.7991 2.6239 2.4433 1.0509 1.0509 1.0813 1.0813 0.9691 0.9691 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77982.69820075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11109956
PAW double counting = 82280.29720140 -81883.75485349
entropy T*S EENTRO = 0.01167120
eigenvalues EBANDS = -5223.40860602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20377657 eV
energy without entropy = -846.21544777 energy(sigma->0) = -846.20766697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2039623E-02 (-0.4929234E-04)
number of electron 560.0000149 magnetization
augmentation part 41.6946053 magnetization
Broyden mixing:
rms(total) = 0.38617E-02 rms(broyden)= 0.38602E-02
rms(prec ) = 0.46865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6155
4.8573 2.6220 2.4536 1.1087 1.1087 1.0936 1.0936 1.0009 1.0009 0.8801
0.5513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77987.52068100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12639298
PAW double counting = 82292.00513256 -81895.46132865
entropy T*S EENTRO = 0.01168071
eigenvalues EBANDS = -5218.60492432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20581619 eV
energy without entropy = -846.21749690 energy(sigma->0) = -846.20970976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1203233E-02 (-0.8171910E-05)
number of electron 560.0000149 magnetization
augmentation part 41.6947602 magnetization
Broyden mixing:
rms(total) = 0.25720E-02 rms(broyden)= 0.25716E-02
rms(prec ) = 0.32542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7757
5.9086 2.8680 2.3892 2.1041 1.0082 1.0082 1.1045 1.1045 1.0792 1.0792
0.8273 0.8273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77988.29070079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12001142
PAW double counting = 82287.48314834 -81890.93923650
entropy T*S EENTRO = 0.01167755
eigenvalues EBANDS = -5217.82983098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20701943 eV
energy without entropy = -846.21869697 energy(sigma->0) = -846.21091194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.1494822E-02 (-0.1031848E-04)
number of electron 560.0000149 magnetization
augmentation part 41.6948051 magnetization
Broyden mixing:
rms(total) = 0.11720E-02 rms(broyden)= 0.11707E-02
rms(prec ) = 0.14987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
7.0091 3.0327 2.5384 2.3871 1.0467 1.0467 0.9444 0.9444 1.0507 1.0507
1.0438 0.9947 0.8149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77989.97858331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11500642
PAW double counting = 82283.43164053 -81886.88773777
entropy T*S EENTRO = 0.01168094
eigenvalues EBANDS = -5216.13843259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20851425 eV
energy without entropy = -846.22019519 energy(sigma->0) = -846.21240789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.3757661E-03 (-0.5014234E-05)
number of electron 560.0000149 magnetization
augmentation part 41.6947938 magnetization
Broyden mixing:
rms(total) = 0.94687E-03 rms(broyden)= 0.94594E-03
rms(prec ) = 0.11096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8323
7.4054 3.2306 2.6768 2.3997 1.1411 1.1411 0.9950 0.9950 1.1004 1.1004
0.9932 0.8965 0.8965 0.6802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77990.31526897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11515641
PAW double counting = 82281.57826173 -81885.03394273
entropy T*S EENTRO = 0.01168307
eigenvalues EBANDS = -5215.80269106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20889001 eV
energy without entropy = -846.22057308 energy(sigma->0) = -846.21278437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1642865E-03 (-0.7244900E-06)
number of electron 560.0000149 magnetization
augmentation part 41.6947923 magnetization
Broyden mixing:
rms(total) = 0.69359E-03 rms(broyden)= 0.69347E-03
rms(prec ) = 0.79466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8098
7.4312 3.3557 2.6631 2.3399 1.3500 1.3500 1.1196 1.1196 0.9904 0.9904
0.9158 0.9158 0.9853 0.8102 0.8102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77990.42062002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11555769
PAW double counting = 82280.38405315 -81883.83923216
entropy T*S EENTRO = 0.01168417
eigenvalues EBANDS = -5215.69840866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20905430 eV
energy without entropy = -846.22073847 energy(sigma->0) = -846.21294902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8250050E-04 (-0.3375293E-06)
number of electron 560.0000149 magnetization
augmentation part 41.6947964 magnetization
Broyden mixing:
rms(total) = 0.35865E-03 rms(broyden)= 0.35852E-03
rms(prec ) = 0.44298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8957
7.7419 4.0673 2.5907 2.5907 2.1006 0.9993 0.9993 1.2449 1.2449 1.0094
1.0094 1.1462 1.0049 0.9016 0.9016 0.7782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77990.47183422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11570285
PAW double counting = 82280.93882327 -81884.39387426
entropy T*S EENTRO = 0.01168508
eigenvalues EBANDS = -5215.64755105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20913680 eV
energy without entropy = -846.22082188 energy(sigma->0) = -846.21303183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6748531E-04 (-0.4403387E-06)
number of electron 560.0000149 magnetization
augmentation part 41.6947787 magnetization
Broyden mixing:
rms(total) = 0.11922E-03 rms(broyden)= 0.11895E-03
rms(prec ) = 0.15708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9210
8.0836 4.5075 2.7999 2.5300 2.2918 1.3446 1.3446 0.9839 0.9839 1.0144
1.0144 1.0667 1.0667 1.0534 0.8970 0.8970 0.7782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77990.52228289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11625489
PAW double counting = 82279.96466170 -81883.41943638
entropy T*S EENTRO = 0.01168571
eigenvalues EBANDS = -5215.59799884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20920429 eV
energy without entropy = -846.22089000 energy(sigma->0) = -846.21309952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.6717899E-05 (-0.2100784E-06)
number of electron 560.0000149 magnetization
augmentation part 41.6947787 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.52074054
-Hartree energ DENC = -77990.53687575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11659897
PAW double counting = 82280.13028812 -81883.58506119
entropy T*S EENTRO = 0.01168573
eigenvalues EBANDS = -5215.58375842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20921100 eV
energy without entropy = -846.22089674 energy(sigma->0) = -846.21310625
--------------------------------------------------------------------------------------------------------
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 -90.1946 2 -90.2346 3 -90.0668 4 -89.9819 5 -89.9205
6 -90.2031 7 -90.2675 8 -90.0892 9 -90.1802 10 -90.0275
11 -89.9613 12 -90.2842 13 -90.1930 14 -90.1526 15 -90.3346
16 -90.2120 17 -90.9303 18 -89.9952 19 -90.2351 20 -90.1723
21 -90.2595 22 -90.1239 23 -90.1100 24 -90.3931 25 -89.9801
26 -90.4041 27 -90.1701 28 -91.1065 29 -90.5936 30 -90.3380
31 -90.1192 32 -75.4952 33 -76.1752 34 -76.1095 35 -75.9109
36 -76.5074 37 -75.9870 38 -76.1038 39 -75.7772 40 -76.0668
41 -76.1185 42 -76.0740 43 -75.6070 44 -76.1051 45 -76.1651
46 -76.1081 47 -76.4754 48 -75.5197 49 -75.8726 50 -76.0642
51 -76.0710 52 -76.4907 53 -76.0980 54 -76.1187 55 -76.0766
56 -76.0583 57 -76.1571 58 -76.0578 59 -76.2362 60 -76.0382
61 -75.9990 62 -76.3484 63 -75.5255 64 -76.3578 65 -76.0921
66 -76.6843 67 -76.5540 68 -76.2863 69 -76.0711 70 -76.3663
71 -76.0761 72 -76.1727 73 -76.0582 74 -76.3452 75 -76.1724
76 -76.4397 77 -76.2004 78 -76.0967 79 -75.5479 80 -75.9653
81 -76.0533 82 -76.3318 83 -76.5509 84 -76.0955 85 -76.1134
86 -76.6548 87 -76.0577 88 -76.3364 89 -76.0447 90 -76.2814
91 -76.0846 92 -75.7525 93 -76.1025 94 -76.5960 95 -76.0185
96 -76.2318 97 -76.0406 98 -76.1767 99 -75.9266 100 -75.1193
101 -75.8069 102 -38.9827 103 -40.7299 104 -39.0210 105 -40.7062
106 -38.9946 107 -40.7658 108 -39.0257 109 -40.7664 110 -40.2016
111 -40.1732 112 -40.3501 113 -40.0421 114 -40.0029 115 -39.6483
116 -39.9100 117 -40.0552
E-fermi : -1.7774 XC(G=0): -6.1273 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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277 -2.5195 2.00000
278 -2.4553 2.00002
279 -2.3675 2.00025
280 -1.9481 2.00497
281 2.6945 -0.00000
282 3.0881 -0.00000
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285 4.3621 0.00000
286 4.3900 0.00000
287 4.4667 0.00000
288 4.6034 0.00000
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290 4.8766 0.00000
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297 5.3895 0.00000
298 5.4419 0.00000
299 5.5320 0.00000
300 5.5576 0.00000
301 5.6692 0.00000
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303 5.7760 0.00000
304 5.8801 0.00000
305 5.8939 0.00000
306 5.9647 0.00000
307 6.0243 0.00000
308 6.0714 0.00000
309 6.1510 0.00000
310 6.2107 0.00000
311 6.2301 0.00000
312 6.2539 0.00000
313 6.3444 0.00000
314 6.3597 0.00000
315 6.3847 0.00000
316 6.4269 0.00000
317 6.4528 0.00000
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319 6.5111 0.00000
320 6.5620 0.00000
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322 6.6279 0.00000
323 6.6387 0.00000
324 6.6680 0.00000
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336 7.0112 0.00000
337 7.0704 0.00000
338 7.1007 0.00000
339 7.1261 0.00000
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
19.197 26.788 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.788 37.386 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.901 -0.001 0.000
-0.002 -0.002 -0.000 7.984 -0.000 -0.001 14.900 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.900
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.010 0.075 -0.081 -0.006 -0.033
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0.199 -0.117 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.005 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.017 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 57481.45577 57314.29372-68791.41714 -0.71813 340.11540 -127.29848
Hartree 67533.29625 67089.60799-56632.34779 32.27481 329.32849 -27.63899
E(xc) -2611.07344 -2609.57966 -2610.76018 0.77726 -0.13839 -0.31077
Local ************************117530.17530 -7.16858 -670.72212 112.10753
n-local -804.05736 -796.05559 -781.70956 -9.58419 -0.75204 -4.30892
augment 336.74975 331.75771 329.40357 -0.37591 0.16191 3.16801
Kinetic 10551.33316 10470.13616 10431.43012 -7.48511 1.80679 47.62150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2199463 -25.7931171 -41.6284838 7.7201370 -0.1999523 3.3398755
in kB -11.6822807 -18.5772769 -29.9825673 5.5603641 -0.1440140 2.4055174
external PRESSURE = -20.0807083 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
-----------------------------------------------------------------------------------------------
0.516E+01 0.111E+02 0.736E+02 -.471E+01 -.103E+02 -.733E+02 -.452E+00 -.746E+00 -.100E+00 -.911E-04 -.783E-04 -.437E-04
0.224E+01 0.779E+01 0.231E+03 -.239E+01 -.758E+01 -.231E+03 0.727E-01 -.271E+00 -.371E+00 -.843E-05 -.500E-04 0.208E-03
0.414E+02 0.584E+02 -.455E+03 -.412E+02 -.593E+02 0.455E+03 -.115E+00 0.811E+00 -.395E+00 -.161E-04 0.215E-06 0.319E-03
0.226E+01 -.920E+01 0.508E+03 -.259E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.141E+01 -.299E-04 -.147E-03 0.298E-03
0.196E+02 -.109E+01 -.758E+02 -.168E+02 0.213E+01 0.765E+02 -.303E+01 -.629E+00 -.135E+01 -.174E-03 -.765E-04 -.508E-04
0.815E+01 0.273E+00 0.375E+03 -.797E+01 -.994E-01 -.375E+03 -.191E+00 -.157E+00 0.236E+00 -.774E-04 -.938E-04 0.482E-03
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-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.776E-04 0.818E-04 0.616E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.728E-05 -.542E-04 0.468E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.384E-04 -.695E-04 -.218E-05
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.827E-05 -.258E-04 0.114E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.434E-04 0.733E-04 0.511E-04
-.312E+02 0.427E+02 -.291E+02 0.367E+02 -.461E+02 0.247E+02 -.543E+01 0.349E+01 0.440E+01 0.642E-04 -.383E-04 0.542E-04
0.467E+02 0.544E+02 -.942E+02 -.525E+02 -.590E+02 0.908E+02 0.582E+01 0.463E+01 0.339E+01 -.557E-04 0.293E-04 0.456E-04
0.509E+02 -.750E+02 -.147E+03 -.561E+02 0.814E+02 0.147E+03 0.531E+01 -.631E+01 0.339E+00 0.249E-05 0.646E-05 0.407E-04
-.248E+02 0.755E+02 -.160E+03 0.273E+02 -.832E+02 0.161E+03 -.242E+01 0.773E+01 -.376E+00 -.820E-04 0.535E-04 0.193E-03
0.300E+02 0.106E+00 -.196E+03 -.343E+02 -.305E+01 0.202E+03 0.423E+01 0.299E+01 -.631E+01 -.387E-04 -.515E-04 0.144E-03
-.885E+02 -.360E+02 -.148E+03 0.966E+02 0.399E+02 0.147E+03 -.767E+01 -.378E+01 0.453E+00 0.194E-03 -.252E-04 0.374E-04
-.197E+02 -.366E+02 -.192E+03 0.234E+02 0.382E+02 0.199E+03 -.365E+01 -.190E+01 -.717E+01 0.317E-04 -.964E-04 -.169E-04
0.524E+02 -.675E+02 -.194E+03 -.547E+02 0.705E+02 0.200E+03 0.215E+01 -.318E+01 -.656E+01 -.205E-04 -.519E-04 0.945E-04
-----------------------------------------------------------------------------------------------
-.995E+02 -.776E+02 0.619E+02 0.767E-12 -.881E-12 0.705E-11 0.995E+02 0.777E+02 -.619E+02 0.130E-02 -.301E-02 0.349E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.005102 0.092903 0.149659
3.60745 1.20693 7.19747 -0.072953 -0.056011 0.008785
2.94171 0.86508 14.26917 0.099181 -0.033258 -0.057107
0.94443 3.87244 3.50819 -0.012287 -0.034299 0.056380
0.87618 3.72096 10.83849 -0.222777 0.409782 -0.592591
3.39064 3.61268 5.35788 -0.005428 0.015537 0.000973
3.33357 3.36833 12.56377 0.078377 0.087393 0.072222
1.22142 6.14950 8.95038 -0.108812 -0.207265 0.281232
3.66488 6.08197 7.18600 -0.018023 0.005297 0.124350
3.13891 5.77857 14.39910 -0.103190 0.040982 0.181507
1.07195 8.73013 3.43572 0.002989 -0.002592 0.054375
0.82611 8.53496 10.86184 0.231796 -0.153608 0.016864
3.47007 8.49364 5.35472 -0.006459 -0.041070 -0.001311
3.33575 8.19258 12.62900 0.133607 -0.001760 -0.067222
6.05402 1.68671 9.06180 0.031839 -0.042977 -0.129264
8.43817 0.96283 7.22206 0.074148 -0.018124 -0.020890
7.88218 1.21766 14.47889 0.064827 -0.028855 -0.032352
5.77992 3.59475 3.48153 0.051741 -0.013810 0.068321
5.81259 4.13731 10.80144 -0.214752 0.836435 -0.167177
8.21829 3.38571 5.37797 0.024115 0.040079 0.000074
8.13482 3.44659 12.56202 0.038775 0.020437 -0.011263
6.12592 6.61369 9.02469 -0.057753 -0.060066 0.193725
8.50051 5.89070 7.14882 0.058609 0.032560 0.106468
7.91115 6.42508 15.32141 0.024925 0.114811 0.049833
5.85112 8.47203 3.45956 0.038424 -0.000191 0.085114
5.71534 9.01134 10.85393 0.350850 -0.672004 0.608863
8.31669 8.28469 5.30648 -0.000810 0.006098 -0.024095
8.15015 8.33651 12.78725 0.068912 0.135733 -0.066482
9.38231 3.79146 15.25661 0.024823 -0.067282 -0.079321
5.24017 2.22282 15.28265 -0.001890 -0.121338 -0.115857
5.63769 5.00481 16.78624 0.017730 -0.000974 0.050785
0.66226 0.16681 2.42295 -0.010402 -0.011240 -0.012986
0.75887 0.29854 10.27441 -0.098543 0.010767 -0.088574
2.90234 2.36454 6.28998 0.001120 0.027314 -0.004288
2.93839 1.80522 12.92374 0.030977 0.053736 -0.000421
1.46938 2.63659 2.52250 0.010014 0.028614 -0.019779
1.48663 2.71351 9.72389 -0.023390 -0.190884 -0.140869
4.03951 4.78911 6.27773 0.019762 -0.094942 -0.047150
3.43453 4.27055 13.92691 0.035489 -0.018688 0.100298
4.49760 3.02877 4.31449 0.043356 -0.020873 -0.029505
4.33448 3.67200 11.26242 -0.423553 -0.712433 1.178017
2.13493 4.26225 4.55615 -0.055949 0.021853 -0.019733
1.90434 3.96322 12.03063 -0.039521 -0.011372 -0.018436
2.56977 0.70314 8.34894 0.044166 -0.005556 -0.055131
1.46139 0.70127 14.93228 -0.000173 -0.017746 -0.039805
0.10127 1.42851 7.87645 -0.050038 0.019884 -0.065210
8.74739 2.25395 15.42726 -0.085945 0.066588 0.036420
0.45962 5.08884 2.57202 -0.005979 -0.000082 -0.005076
0.65559 5.15467 10.10537 -0.253063 0.174259 -0.459436
2.96912 7.25033 6.28584 -0.017043 0.068340 -0.048667
3.67702 6.70667 13.17342 -0.027851 0.052478 -0.018844
1.58035 7.44972 2.50044 0.007655 -0.014768 -0.016581
1.36834 7.60243 9.65692 -0.024508 0.110000 0.000663
4.07443 9.68731 6.28742 0.019840 -0.049589 -0.018004
3.65191 9.20422 13.86018 -0.071522 -0.007498 0.066261
4.60886 7.90561 4.34981 0.032382 0.003158 -0.015042
4.25067 8.49844 11.33230 0.262812 0.122281 -0.286887
2.24022 9.12930 4.50392 -0.041222 0.024472 -0.015539
1.78944 8.42455 12.17439 -0.048118 0.019933 0.010725
2.66471 5.64461 8.39878 0.069908 0.022270 -0.101563
0.24468 6.27738 7.66230 -0.025408 0.060037 -0.107393
8.97949 5.26878 15.91030 0.019970 -0.117373 0.014263
5.40179 9.64412 2.45033 0.004748 -0.012950 -0.022635
5.57307 0.80063 10.34514 0.081723 -0.033203 0.205311
7.93010 1.91788 6.01076 -0.028991 0.042565 -0.000444
7.61652 1.96469 13.03763 -0.034535 0.065183 0.020718
6.30340 2.32626 2.53849 -0.015179 0.013131 -0.016710
6.38445 3.18246 9.61212 0.072324 -0.084031 0.144805
8.53081 4.35370 6.64493 -0.010602 -0.108801 -0.075642
8.96546 4.18243 13.72827 -0.058779 0.024666 0.005220
9.46665 3.22759 4.35691 0.073371 -0.025967 -0.040794
9.18737 3.20005 11.41404 1.073097 -0.331813 -1.721624
6.94432 3.96806 4.55966 -0.065259 0.016135 -0.026972
6.85211 4.26373 12.04808 0.031311 -0.023173 0.038762
7.35881 0.96868 8.43178 -0.071726 0.021052 0.036941
6.46532 1.07518 15.30515 0.049943 -0.025806 0.051539
4.91743 1.83061 7.91856 0.045259 0.008366 0.040682
3.81125 1.48112 15.51234 -0.091898 0.028407 0.081514
5.36508 4.78358 2.47861 -0.008548 0.010166 -0.041766
5.69316 5.66081 10.26478 -0.211373 0.080955 -0.385738
8.01512 6.79763 5.89224 -0.032456 0.057045 -0.037553
8.08072 7.00553 13.76583 -0.045812 -0.032896 -0.151095
6.34351 7.18914 2.52059 0.008171 0.006723 -0.019989
6.28342 8.11344 9.62901 -0.013731 0.095911 -0.108702
8.63301 9.22321 6.59846 0.008134 -0.046521 -0.021464
8.56319 9.54351 13.94282 0.040987 -0.025631 -0.019783
9.56397 8.15141 4.28599 0.082024 -0.023386 -0.028382
9.09184 8.09275 11.38789 -1.005601 0.326486 2.156554
7.04670 8.88143 4.49138 -0.081488 0.044960 -0.045347
6.71987 8.84049 12.16403 -0.010489 -0.039239 -0.004692
7.52852 6.07982 8.43060 -0.002793 -0.015279 -0.051723
6.44868 5.74853 15.52232 -0.093971 0.202501 -0.121158
5.03364 6.65883 7.83177 -0.023839 0.016487 -0.092053
3.99661 5.85518 15.82195 -0.192451 0.047190 -0.476428
5.34085 3.44574 16.31204 -0.107029 0.021256 -0.023694
5.26088 2.68101 13.69119 -0.078017 0.112327 -0.118858
8.15631 7.65371 16.38582 -0.024743 0.003270 0.045935
1.16998 3.59648 15.76370 -0.004628 0.032062 0.022987
1.63967 6.34618 14.72110 0.057012 -0.072969 -0.000245
6.81420 4.74162 17.92651 0.434144 -0.197584 0.471397
4.57940 5.67349 17.94597 0.015575 0.186436 0.362654
0.96997 1.11061 2.51920 0.001752 -0.015945 -0.005431
1.91101 2.92067 1.70578 0.005900 -0.015942 0.007818
0.89969 5.98315 2.57297 0.006538 0.002032 0.000239
2.01151 7.69841 1.66639 -0.002125 -0.011708 0.025434
5.73694 0.83651 2.53741 0.004916 -0.011252 -0.020495
6.67964 2.59178 1.68331 0.002932 -0.010969 0.009886
5.73957 5.70577 2.54378 0.013882 0.012130 -0.000580
6.73312 7.44186 1.66745 0.008692 -0.018222 0.019427
5.95575 2.22905 13.16085 -0.012965 0.036320 0.045025
0.78060 0.14758 14.50384 -0.054218 -0.000943 0.014787
7.51743 8.38411 16.31948 0.070604 0.038820 0.058233
1.44131 2.65468 15.79540 0.009332 0.051108 0.004596
1.15605 5.97005 15.48169 -0.008973 0.051729 -0.042968
7.66795 5.17848 17.85120 0.374130 0.063530 -0.129487
5.02512 5.89213 18.78431 0.060135 -0.301886 -0.156598
3.69186 6.28230 16.66807 -0.125072 -0.128337 -0.377743
-----------------------------------------------------------------------------------
total drift: 0.081602 0.061480 0.011173
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2092110040 eV
energy without entropy= -846.2208967355 energy(sigma->0) = -846.21310625
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.929 0.475 2.009
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.982 0.498 2.107
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.625 0.993 0.522 2.140
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.039
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.520 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.029 0.555 2.220
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.940 0.464 2.023
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.981 0.518 2.116
28 0.597 0.880 0.422 1.900
29 0.623 0.956 0.474 2.053
30 0.623 0.970 0.493 2.086
31 0.598 0.902 0.449 1.949
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.977 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.004 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
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 1.240 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.991 0.006 4.234
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 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.001 0.005 4.239
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 4.259
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.240 2.954 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.242 2.976 0.007 4.225
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.228 2.966 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.949 0.005 4.193
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.007 0.005 4.244
92 1.238 2.975 0.006 4.219
93 1.231 3.007 0.005 4.242
94 1.237 2.988 0.009 4.234
95 1.227 2.999 0.004 4.231
96 1.245 2.981 0.010 4.236
97 1.245 2.951 0.011 4.207
98 1.245 2.957 0.011 4.213
99 1.244 2.959 0.010 4.213
100 1.242 2.970 0.011 4.222
101 1.246 2.947 0.011 4.204
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 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.156 0.006 0.000 0.163
116 0.154 0.006 0.000 0.160
117 0.140 0.006 0.000 0.146
--------------------------------------------------
tot 108.08 239.27 16.07 363.43
total amount of memory used by VASP MPI-rank0 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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): 1056.734
User time (sec): 874.236
System time (sec): 182.498
Elapsed time (sec): 1056.936
Maximum memory used (kb): 942340.
Average memory used (kb): N/A
Minor page faults: 294867
Major page faults: 0
Voluntary context switches: 21486