./iterations/neb0_image04_iter23_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 03:08:30
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 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.331 0.592 0.618- 39 1.61 99 1.64 51 1.65 94 1.70
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 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
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 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.656 0.651- 92 1.63 97 1.65 82 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.217 0.650- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.576 0.511 0.702- 92 1.63 95 1.63 100 1.68 94 1.76
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 0.302 0.187 0.552- 3 1.64 7 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.438 0.595- 10 1.61 7 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 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 0.231 0.658- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.378 0.687 0.564- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 0.520- 12 1.63 14 1.63
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 0.679- 29 1.67 24 1.69
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 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 0.921 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 1.58 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.69
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 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 0.835 0.718 0.585- 28 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 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 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.668 0.578 0.652- 31 1.63 24 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.425 0.592 0.680- 10 1.70 31 1.76
95 0.560 0.345 0.693- 30 1.61 31 1.63
96 0.542 0.269 0.583- 110 0.98 30 1.66
97 0.830 0.779 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.174 0.645 0.628- 114 0.97 10 1.64
100 0.668 0.499 0.763- 115 0.98 31 1.68
101 0.411 0.654 0.785- 116 0.97 117 1.00
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 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.119 0.613 0.660- 99 0.97
115 0.764 0.526 0.767- 100 0.98
116 0.495 0.610 0.797- 101 0.97
117 0.402 0.660 0.742- 101 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)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.302395410 0.087900900 0.608648530
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343702980 0.347560980 0.536713560
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.331279340 0.591618900 0.618495460
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344025510 0.838820110 0.539086800
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813922820 0.121622470 0.616698190
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836299330 0.352894580 0.535818270
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.816545970 0.655904260 0.651055770
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839510330 0.856224770 0.544556470
0.965173170 0.386989050 0.650748350
0.542623250 0.216773190 0.650414520
0.576169760 0.510541970 0.702469950
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302346210 0.186877560 0.552131700
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357083320 0.437872820 0.595246660
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196263710 0.406786540 0.513788370
0.265553040 0.071117070 0.356231120
0.150839380 0.071671890 0.637379730
0.012226590 0.145558030 0.336063180
0.896343120 0.230723400 0.658268960
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377776980 0.687437880 0.563943440
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375099720 0.943867120 0.591418770
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185049610 0.864740330 0.519709080
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925274970 0.538960970 0.679211440
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784066720 0.200327660 0.555960710
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920606240 0.428680060 0.585876000
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.703979820 0.435971850 0.514471710
0.757023620 0.098367930 0.359767150
0.667773870 0.096968910 0.650943150
0.506479600 0.186823210 0.337860890
0.393018070 0.148158730 0.662315720
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835229240 0.718484940 0.585437480
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886474120 0.978324840 0.593545270
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691311610 0.906983810 0.519206070
0.774439330 0.622893030 0.359716800
0.668462660 0.578361140 0.652030320
0.518404930 0.682313640 0.334156250
0.424563420 0.591991300 0.679767240
0.560488020 0.345071800 0.693289770
0.541805500 0.268808640 0.583060230
0.829547800 0.779258080 0.698854970
0.121340210 0.365897560 0.673110040
0.173628230 0.644669100 0.627813330
0.668062800 0.498568920 0.762739850
0.410750380 0.653727850 0.784726200
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
0.615167920 0.227743030 0.559797820
0.081368940 0.014490580 0.619050160
0.768076170 0.857611400 0.694866960
0.148684200 0.269176470 0.674729230
0.119351660 0.613489770 0.660214340
0.764097630 0.526330310 0.766669020
0.495353120 0.610372900 0.797159700
0.402080910 0.659958720 0.742316960
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
0.30239541 0.08790090 0.60864853
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34370298 0.34756098 0.53671356
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33127934 0.59161890 0.61849546
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34402551 0.83882011 0.53908680
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81392282 0.12162247 0.61669819
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83629933 0.35289458 0.53581827
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81654597 0.65590426 0.65105577
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83951033 0.85622477 0.54455647
0.96517317 0.38698905 0.65074835
0.54262325 0.21677319 0.65041452
0.57616976 0.51054197 0.70246995
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30234621 0.18687756 0.55213170
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35708332 0.43787282 0.59524666
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19626371 0.40678654 0.51378837
0.26555304 0.07111707 0.35623112
0.15083938 0.07167189 0.63737973
0.01222659 0.14555803 0.33606318
0.89634312 0.23072340 0.65826896
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37777698 0.68743788 0.56394344
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37509972 0.94386712 0.59141877
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18504961 0.86474033 0.51970908
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92527497 0.53896097 0.67921144
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78406672 0.20032766 0.55596071
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92060624 0.42868006 0.58587600
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70397982 0.43597185 0.51447171
0.75702362 0.09836793 0.35976715
0.66777387 0.09696891 0.65094315
0.50647960 0.18682321 0.33786089
0.39301807 0.14815873 0.66231572
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83522924 0.71848494 0.58543748
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88647412 0.97832484 0.59354527
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69131161 0.90698381 0.51920607
0.77443933 0.62289303 0.35971680
0.66846266 0.57836114 0.65203032
0.51840493 0.68231364 0.33415625
0.42456342 0.59199130 0.67976724
0.56048802 0.34507180 0.69328977
0.54180550 0.26880864 0.58306023
0.82954780 0.77925808 0.69885497
0.12134021 0.36589756 0.67311004
0.17362823 0.64466910 0.62781333
0.66806280 0.49856892 0.76273985
0.41075038 0.65372785 0.78472620
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
0.61516792 0.22774303 0.55979782
0.08136894 0.01449058 0.61905016
0.76807617 0.85761140 0.69486696
0.14868420 0.26917647 0.67472923
0.11935166 0.61348977 0.66021434
0.76409763 0.52633031 0.76666902
0.49535312 0.61037290 0.79715970
0.40208091 0.65995872 0.74231696
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94663764 0.85653450 14.25922299
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34915182 3.38674541 12.57395354
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.22809190 5.76492388 14.48991372
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35229466 8.17373157 12.62955304
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93112441 1.18512827 14.44780785
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.14916829 3.43871771 12.55297897
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.95668523 6.39134100 15.25272624
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18045730 8.34332815 12.75769472
9.40495622 3.77094514 15.24552410
5.28749459 2.11230733 15.23770324
5.61438252 4.97488433 16.45724120
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94615822 1.82099475 12.93516479
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47953414 4.26677288 13.94524827
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91245639 3.96385822 12.03686952
2.58763380 0.69298749 8.34566869
1.46982719 0.69839383 14.93232835
0.11913981 1.41836402 7.87318064
8.73425419 2.24824264 15.42171455
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.68117978 6.69861468 13.21188645
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65509170 9.19734325 13.85556969
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80318262 8.42630649 12.17557802
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01617540 5.25180816 15.91234827
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64019702 1.95205682 13.02486961
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97068180 4.17719568 13.72571545
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.85980464 4.24824922 12.05287859
7.37668040 0.95852859 8.42850966
6.50700228 0.94489609 15.25008782
4.93529930 1.82046514 7.91529682
3.82969384 1.44370608 15.51652075
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13874099 7.00114717 13.71544194
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63808750 9.53311030 13.90538865
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73636155 8.83794048 12.16379366
7.54638465 6.06966901 8.42733008
6.51371407 5.63573602 15.27555769
5.05150353 6.64868245 7.82850569
4.13708182 5.76855266 15.92536937
5.46157462 3.36249004 16.24217088
5.27952617 2.61935741 13.65974849
8.08337922 7.59334009 16.37255060
1.18237784 3.56542291 15.76940662
1.69188903 6.28186200 14.70820979
6.50981770 4.85821510 17.86922513
4.00248314 6.37013336 18.38431430
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
5.99439307 2.21920096 13.11476419
0.79288499 0.14120085 14.50290905
7.48437998 8.35683992 16.27912078
1.44882642 2.62294166 15.80734049
1.16300077 5.97804064 15.46729029
7.44561182 5.12873097 17.96127647
4.82687931 5.94766886 18.67560236
3.91800505 6.43084895 17.39076420
--------------------------------------------------------------------------------------------------------
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 426162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12096. 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 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) : 0.4231283E+04 (-0.2385934E+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 = 45909.32699126
-Hartree energ DENC = -76023.45157558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68076629
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02205850
eigenvalues EBANDS = -1927.35529408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.28286280 eV
energy without entropy = 4231.26080430 energy(sigma->0) = 4231.27550997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660010E+04 (-0.4565560E+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 = 45909.32699126
-Hartree energ DENC = -76023.45157558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68076629
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01070299
eigenvalues EBANDS = -6587.35416464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.72736327 eV
energy without entropy = -428.73806626 energy(sigma->0) = -428.73093093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133164E+03 (-0.5110532E+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 = 45909.32699126
-Hartree energ DENC = -76023.45157558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68076629
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01208737
eigenvalues EBANDS = -7100.67197434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.04378860 eV
energy without entropy = -942.05587596 energy(sigma->0) = -942.04781772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1229843E+02 (-0.1225135E+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 = 45909.32699126
-Hartree energ DENC = -76023.45157558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68076629
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01205945
eigenvalues EBANDS = -7112.97037371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.34221589 eV
energy without entropy = -954.35427534 energy(sigma->0) = -954.34623570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4046011E+00 (-0.4040273E+00)
number of electron 560.0000026 magnetization
augmentation part 51.8868123 magnetization
Broyden mixing:
rms(total) = 0.81068E+01 rms(broyden)= 0.81012E+01
rms(prec ) = 0.84196E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -76023.45157558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68076629
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01204230
eigenvalues EBANDS = -7113.37495764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.74681697 eV
energy without entropy = -954.75885927 energy(sigma->0) = -954.75083107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081921E+03 (-0.4711242E+02)
number of electron 560.0000023 magnetization
augmentation part 42.2243728 magnetization
Broyden mixing:
rms(total) = 0.37529E+01 rms(broyden)= 0.37506E+01
rms(prec ) = 0.37856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
1.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77329.57437666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.56511206
PAW double counting = 45791.05721172 -45394.37931457
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -5759.27906769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55467693 eV
energy without entropy = -846.56627289 energy(sigma->0) = -846.55854225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4525684E+00 (-0.1437629E+01)
number of electron 560.0000024 magnetization
augmentation part 41.5503036 magnetization
Broyden mixing:
rms(total) = 0.14584E+01 rms(broyden)= 0.14581E+01
rms(prec ) = 0.14864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.2751 1.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77536.44297516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.53105208
PAW double counting = 65247.30933252 -64850.25966485
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -5563.29561127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10210848 eV
energy without entropy = -846.11370444 energy(sigma->0) = -846.10597380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3268367E+00 (-0.9669784E-01)
number of electron 560.0000024 magnetization
augmentation part 41.7614254 magnetization
Broyden mixing:
rms(total) = 0.59632E+00 rms(broyden)= 0.59630E+00
rms(prec ) = 0.61357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0858 1.0858 2.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77634.16483202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.44923507
PAW double counting = 75139.27101301 -74742.26599512
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5469.12045099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77527183 eV
energy without entropy = -845.78686780 energy(sigma->0) = -845.77913715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4224670E-01 (-0.4175699E-01)
number of electron 560.0000024 magnetization
augmentation part 41.6856357 magnetization
Broyden mixing:
rms(total) = 0.85630E-01 rms(broyden)= 0.85584E-01
rms(prec ) = 0.96206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
2.5175 1.0351 1.0351 1.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77760.24810735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34420710
PAW double counting = 82947.57049117 -82551.13590574
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -5348.31946852
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73302513 eV
energy without entropy = -845.74462109 energy(sigma->0) = -845.73689045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4972217E-02 (-0.7141334E-02)
number of electron 560.0000024 magnetization
augmentation part 41.6451482 magnetization
Broyden mixing:
rms(total) = 0.60018E-01 rms(broyden)= 0.59990E-01
rms(prec ) = 0.68344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
2.5521 1.6393 1.0245 1.0245 0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77783.44328415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86372497
PAW double counting = 82509.42301984 -82112.95118547
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -5325.68603074
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73799735 eV
energy without entropy = -845.74959330 energy(sigma->0) = -845.74186267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1237244E-02 (-0.6476376E-03)
number of electron 560.0000024 magnetization
augmentation part 41.6573971 magnetization
Broyden mixing:
rms(total) = 0.34334E-01 rms(broyden)= 0.34331E-01
rms(prec ) = 0.43317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.5097 2.2340 1.0249 1.0249 1.0097 1.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77794.85527388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.98107416
PAW double counting = 82308.78158221 -81912.23173640
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -5314.46816441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73676011 eV
energy without entropy = -845.74835606 energy(sigma->0) = -845.74062543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5103458E-03 (-0.6987859E-03)
number of electron 560.0000024 magnetization
augmentation part 41.6579706 magnetization
Broyden mixing:
rms(total) = 0.11739E-01 rms(broyden)= 0.11726E-01
rms(prec ) = 0.21223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
2.9211 2.5148 1.1413 1.1413 0.9044 0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77813.01365254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12802936
PAW double counting = 81983.85557328 -81587.23834301
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -5296.52361506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73624976 eV
energy without entropy = -845.74784572 energy(sigma->0) = -845.74011508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1975265E-02 (-0.4264465E-03)
number of electron 560.0000024 magnetization
augmentation part 41.6629285 magnetization
Broyden mixing:
rms(total) = 0.13500E-01 rms(broyden)= 0.13494E-01
rms(prec ) = 0.17958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
3.1090 2.5452 1.1533 1.1533 1.1403 1.1403 0.8817 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77826.36485574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20290265
PAW double counting = 81885.19806957 -81488.53324981
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5283.29684991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73822503 eV
energy without entropy = -845.74982099 energy(sigma->0) = -845.74209035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3423820E-02 (-0.3063401E-03)
number of electron 560.0000024 magnetization
augmentation part 41.6621697 magnetization
Broyden mixing:
rms(total) = 0.95234E-02 rms(broyden)= 0.95141E-02
rms(prec ) = 0.12545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
3.4084 2.3459 2.3459 1.1455 1.1455 0.9136 1.0153 1.0082 1.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77834.71844773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23384875
PAW double counting = 81928.25532050 -81531.58808309
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -5274.98004550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74164885 eV
energy without entropy = -845.75324481 energy(sigma->0) = -845.74551417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4569231E-02 (-0.1262776E-03)
number of electron 560.0000024 magnetization
augmentation part 41.6606724 magnetization
Broyden mixing:
rms(total) = 0.40242E-02 rms(broyden)= 0.40181E-02
rms(prec ) = 0.58032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6948
4.6830 2.7499 2.4863 1.0871 1.0871 1.0807 1.0807 0.8996 0.8996 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77843.98561134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26722837
PAW double counting = 82031.71256944 -81635.05309842
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5265.74306435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74621808 eV
energy without entropy = -845.75781405 energy(sigma->0) = -845.75008340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2151148E-02 (-0.4262636E-04)
number of electron 560.0000024 magnetization
augmentation part 41.6592478 magnetization
Broyden mixing:
rms(total) = 0.37540E-02 rms(broyden)= 0.37526E-02
rms(prec ) = 0.44658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7107
5.2995 2.8044 2.4837 0.9979 0.9979 1.1268 1.1268 1.0699 1.0699 0.9469
0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77848.48262053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27532112
PAW double counting = 82040.29917295 -81643.64322915
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5261.25277185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74836922 eV
energy without entropy = -845.75996519 energy(sigma->0) = -845.75223455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1101546E-02 (-0.2239486E-04)
number of electron 560.0000024 magnetization
augmentation part 41.6592745 magnetization
Broyden mixing:
rms(total) = 0.25163E-02 rms(broyden)= 0.25144E-02
rms(prec ) = 0.29824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7266
5.6792 2.7965 2.4646 1.3957 1.3957 0.9986 0.9986 1.1450 1.0632 1.0632
0.8595 0.8595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77849.85552292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27234138
PAW double counting = 82028.97549401 -81632.32028898
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5259.87725247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74947077 eV
energy without entropy = -845.76106674 energy(sigma->0) = -845.75333609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7369905E-03 (-0.2941980E-05)
number of electron 560.0000024 magnetization
augmentation part 41.6595383 magnetization
Broyden mixing:
rms(total) = 0.13114E-02 rms(broyden)= 0.13111E-02
rms(prec ) = 0.16916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
6.9523 3.1820 2.5558 2.4810 0.9654 0.9654 1.1967 1.1967 1.0558 1.0558
0.8965 0.9392 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77850.52323745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26853993
PAW double counting = 82017.99751015 -81621.34260218
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5259.20617643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75020776 eV
energy without entropy = -845.76180373 energy(sigma->0) = -845.75407308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.5956949E-03 (-0.3768733E-05)
number of electron 560.0000024 magnetization
augmentation part 41.6598414 magnetization
Broyden mixing:
rms(total) = 0.75705E-03 rms(broyden)= 0.75651E-03
rms(prec ) = 0.89539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8553
7.1638 3.3359 2.5693 2.4477 1.2717 1.2717 0.9906 0.9906 1.0334 1.0334
0.8648 0.8648 1.0682 1.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77851.24136916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26575229
PAW double counting = 82010.99544525 -81614.34131073
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5258.48507933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75080346 eV
energy without entropy = -845.76239943 energy(sigma->0) = -845.75466878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.8912604E-04 (-0.3063910E-05)
number of electron 560.0000024 magnetization
augmentation part 41.6596316 magnetization
Broyden mixing:
rms(total) = 0.63129E-03 rms(broyden)= 0.63013E-03
rms(prec ) = 0.71045E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8055
7.3281 3.4097 2.7415 2.4658 1.3443 1.3443 0.9894 0.9894 1.0946 1.0946
0.9484 0.9484 0.9285 0.8887 0.5673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77851.32626923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26807769
PAW double counting = 82013.09708510 -81616.44304431
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5258.40250006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75089258 eV
energy without entropy = -845.76248855 energy(sigma->0) = -845.75475791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4560687E-04 (-0.3250872E-06)
number of electron 560.0000024 magnetization
augmentation part 41.6597104 magnetization
Broyden mixing:
rms(total) = 0.56203E-03 rms(broyden)= 0.56199E-03
rms(prec ) = 0.61199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8287
7.5503 3.6784 2.8059 2.4583 1.4548 1.4548 0.9576 0.9576 0.9834 0.9834
1.2129 1.0839 1.0839 0.8601 0.8670 0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77851.35670466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26832476
PAW double counting = 82012.37601175 -81615.72104902
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5258.37327924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75093819 eV
energy without entropy = -845.76253416 energy(sigma->0) = -845.75480351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2881542E-04 (-0.2517739E-06)
number of electron 560.0000024 magnetization
augmentation part 41.6597598 magnetization
Broyden mixing:
rms(total) = 0.25489E-03 rms(broyden)= 0.25475E-03
rms(prec ) = 0.28506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9012
7.9899 4.6283 2.8936 2.4883 2.0930 1.2972 1.2972 0.9888 0.9888 0.9777
0.9777 0.9829 0.9829 1.0235 1.0235 0.8438 0.8438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77851.39207612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26852966
PAW double counting = 82013.59911713 -81616.94353610
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5258.33875981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75096700 eV
energy without entropy = -845.76256298 energy(sigma->0) = -845.75483233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9182389E-05 (-0.1761195E-06)
number of electron 560.0000024 magnetization
augmentation part 41.6597598 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.32699126
-Hartree energ DENC = -77851.42581538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26898047
PAW double counting = 82014.00136930 -81617.34560236
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5258.30566644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75097619 eV
energy without entropy = -845.76257216 energy(sigma->0) = -845.75484151
--------------------------------------------------------------------------------------------------------
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 -90.2722 2 -90.2793 3 -90.1606 4 -89.9596 5 -90.0311
6 -90.2145 7 -90.3536 8 -90.1640 9 -90.2259 10 -90.2227
11 -89.9334 12 -90.3915 13 -90.2025 14 -90.2572 15 -90.4192
16 -90.2606 17 -91.1416 18 -89.9731 19 -90.3470 20 -90.1858
21 -90.4341 22 -90.2123 23 -90.1574 24 -90.7187 25 -89.9531
26 -90.5281 27 -90.1807 28 -91.1821 29 -90.7843 30 -90.6189
31 -91.0679 32 -75.4534 33 -76.2654 34 -76.1380 35 -75.9562
36 -76.4671 37 -76.0834 38 -76.1323 39 -75.8037 40 -76.0606
41 -76.1918 42 -76.0691 43 -75.6865 44 -76.1668 45 -76.2763
46 -76.1696 47 -76.7240 48 -75.4813 49 -75.9584 50 -76.0922
51 -76.0679 52 -76.4381 53 -76.1925 54 -76.1463 55 -76.1422
56 -76.0491 57 -76.2754 58 -76.0496 59 -76.3111 60 -76.1008
61 -76.0569 62 -76.5564 63 -75.4822 64 -76.4573 65 -76.1208
66 -76.8879 67 -76.5177 68 -76.3926 69 -76.1050 70 -76.5729
71 -76.0716 72 -76.3227 73 -76.0550 74 -76.5247 75 -76.2440
76 -76.6823 77 -76.2621 78 -76.2498 79 -75.5072 80 -76.0735
81 -76.0793 82 -76.5035 83 -76.5032 84 -76.2070 85 -76.1465
86 -76.9019 87 -76.0488 88 -76.5011 89 -76.0381 90 -76.4556
91 -76.1565 92 -76.3460 93 -76.1669 94 -76.1406 95 -76.4770
96 -76.3783 97 -76.3107 98 -76.3036 99 -76.0051 100 -76.4466
101 -74.9316 102 -38.9412 103 -40.6799 104 -38.9779 105 -40.6381
106 -38.9537 107 -40.7245 108 -38.9829 109 -40.7084 110 -40.3413
111 -40.2957 112 -40.5215 113 -40.1630 114 -40.0567 115 -40.6056
116 -39.2327 117 -38.6620
E-fermi : -1.5078 XC(G=0): -6.1446 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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251 -3.2198 2.00000
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254 -3.1525 2.00000
255 -3.1295 2.00000
256 -3.1227 2.00000
257 -3.0898 2.00000
258 -3.0861 2.00000
259 -3.0633 2.00000
260 -3.0444 2.00000
261 -3.0235 2.00000
262 -3.0040 2.00000
263 -2.9945 2.00000
264 -2.9705 2.00000
265 -2.9597 2.00000
266 -2.9508 2.00000
267 -2.8826 2.00000
268 -2.8470 2.00000
269 -2.8233 2.00000
270 -2.7849 2.00000
271 -2.7832 2.00000
272 -2.7186 2.00000
273 -2.6769 2.00000
274 -2.6435 2.00000
275 -2.5707 2.00000
276 -2.5329 2.00000
277 -2.5067 2.00000
278 -2.4325 2.00000
279 -2.4228 2.00000
280 -1.6764 2.00038
281 2.3982 -0.00000
282 3.1014 -0.00000
283 3.2435 -0.00000
284 3.7037 -0.00000
285 4.3552 0.00000
286 4.4391 0.00000
287 4.4651 0.00000
288 4.4827 0.00000
289 4.5554 0.00000
290 4.6530 0.00000
291 4.8211 0.00000
292 4.9059 0.00000
293 5.1551 0.00000
294 5.1941 0.00000
295 5.2398 0.00000
296 5.2977 0.00000
297 5.3497 0.00000
298 5.3722 0.00000
299 5.4209 0.00000
300 5.4630 0.00000
301 5.5731 0.00000
302 5.6524 0.00000
303 5.6839 0.00000
304 5.7363 0.00000
305 5.7700 0.00000
306 5.8440 0.00000
307 5.9292 0.00000
308 6.0124 0.00000
309 6.0342 0.00000
310 6.0987 0.00000
311 6.2004 0.00000
312 6.2335 0.00000
313 6.2426 0.00000
314 6.2522 0.00000
315 6.2933 0.00000
316 6.3266 0.00000
317 6.3675 0.00000
318 6.3905 0.00000
319 6.4104 0.00000
320 6.4352 0.00000
321 6.5474 0.00000
322 6.5540 0.00000
323 6.5917 0.00000
324 6.6292 0.00000
325 6.6514 0.00000
326 6.6687 0.00000
327 6.6960 0.00000
328 6.7447 0.00000
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330 6.8063 0.00000
331 6.8206 0.00000
332 6.8353 0.00000
333 6.8706 0.00000
334 6.8915 0.00000
335 6.9217 0.00000
336 6.9435 0.00000
337 6.9736 0.00000
338 7.0127 0.00000
339 7.0701 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8371 2.00000
3 -21.7593 2.00000
4 -21.6650 2.00000
5 -21.6507 2.00000
6 -21.5531 2.00000
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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
19.206 26.801 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.801 37.404 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
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-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.013 0.076 -0.081 -0.007 -0.034
-7.078 3.882 -0.118 -0.008 -0.043 0.047 0.004 0.020
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.013 -0.008 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.020 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 57480.80392 57453.75322-69025.41873 -39.63886 367.96324 -134.44240
Hartree 67456.11878 67165.01266-56769.62268 15.33794 417.52425 -89.65975
E(xc) -2610.18553 -2608.75969 -2610.05182 0.65612 -0.13297 -0.35530
Local ************************117892.76331 36.75726 -806.13910 192.28921
n-local -801.56204 -795.10565 -783.06816 -10.21247 -5.37556 1.05293
augment 335.44168 331.88182 329.88786 0.55910 1.92084 1.75255
Kinetic 10529.01335 10473.80913 10437.95223 7.35860 28.68182 23.72314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.7055198 -25.4742387 -43.9607983 10.8176916 4.4425229 -5.6396175
in kB -16.3534607 -18.3476073 -31.6623973 7.7913519 3.1996899 -4.0618873
external PRESSURE = -22.1211551 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
-----------------------------------------------------------------------------------------------
0.457E+01 0.108E+02 0.735E+02 -.412E+01 -.100E+02 -.733E+02 -.445E+00 -.725E+00 -.549E-01 0.210E-04 -.301E-04 -.254E-03
0.231E+01 0.775E+01 0.231E+03 -.247E+01 -.754E+01 -.231E+03 0.838E-01 -.259E+00 -.329E+00 -.669E-04 -.988E-04 0.131E-03
0.433E+02 0.555E+02 -.454E+03 -.430E+02 -.566E+02 0.455E+03 -.170E+00 0.106E+01 -.141E+00 0.577E-04 -.218E-03 0.201E-03
0.235E+01 -.913E+01 0.508E+03 -.267E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.145E+01 0.176E-03 -.604E-04 0.282E-03
0.171E+02 -.649E+00 -.762E+02 -.144E+02 0.184E+01 0.768E+02 -.286E+01 -.712E+00 -.124E+01 -.119E-03 -.114E-03 -.459E-03
0.816E+01 0.272E+00 0.375E+03 -.798E+01 -.974E-01 -.375E+03 -.195E+00 -.158E+00 0.276E+00 -.124E-03 -.732E-05 0.374E-03
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-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.211E-04 0.996E-05 0.423E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.107E-04 0.645E-04 -.828E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.975E-05 -.213E-04 0.299E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.135E-04 -.755E-04 0.197E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.153E-04 0.318E-05 0.754E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.967E-05 0.734E-04 -.214E-04
-.315E+02 0.389E+02 -.274E+02 0.371E+02 -.420E+02 0.230E+02 -.557E+01 0.307E+01 0.450E+01 -.638E-04 -.860E-05 0.809E-04
0.454E+02 0.547E+02 -.955E+02 -.513E+02 -.594E+02 0.921E+02 0.578E+01 0.467E+01 0.340E+01 -.643E-04 -.103E-03 0.155E-04
0.473E+02 -.751E+02 -.145E+03 -.522E+02 0.815E+02 0.145E+03 0.495E+01 -.653E+01 0.535E+00 -.699E-04 -.369E-04 0.792E-04
-.247E+02 0.748E+02 -.162E+03 0.271E+02 -.826E+02 0.162E+03 -.239E+01 0.776E+01 -.434E+00 0.227E-04 -.105E-03 0.230E-03
0.328E+02 -.493E+01 -.196E+03 -.374E+02 0.247E+01 0.202E+03 0.465E+01 0.244E+01 -.638E+01 -.379E-04 0.275E-04 0.320E-03
-.885E+02 -.206E+02 -.156E+03 0.959E+02 0.230E+02 0.156E+03 -.778E+01 -.207E+01 -.102E+01 -.145E-03 -.158E-04 0.707E-04
-.531E+02 0.190E+02 -.150E+03 0.602E+02 -.224E+02 0.153E+03 -.691E+01 0.354E+01 -.291E+01 -.107E-03 0.229E-04 0.642E-04
0.290E+02 -.385E+02 -.823E+02 -.298E+02 0.390E+02 0.759E+02 0.106E+01 -.668E+00 0.725E+01 -.692E-04 0.536E-04 0.173E-03
-----------------------------------------------------------------------------------------------
-.128E+03 -.589E+02 0.784E+02 -.245E-12 -.291E-12 -.455E-12 0.128E+03 0.590E+02 -.784E+02 -.679E-03 0.260E-03 0.276E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.005710 0.078005 0.104752
3.62532 1.19678 7.19420 -0.073425 -0.050654 -0.050917
2.94664 0.85653 14.25922 0.099711 0.019461 0.042034
0.96230 3.86229 3.50492 -0.006575 -0.036159 -0.002617
0.89405 3.71081 10.83523 -0.090019 0.482797 -0.549998
3.40850 3.60253 5.35461 -0.014471 0.015985 -0.061083
3.34915 3.38675 12.57395 0.000806 -0.079593 -0.022073
1.23929 6.13935 8.94711 -0.103855 -0.226253 0.228083
3.68274 6.07182 7.18273 -0.021390 -0.000079 0.053128
3.22809 5.76492 14.48991 0.422602 -0.134532 0.336670
1.08982 8.71998 3.43246 -0.002035 -0.009506 -0.020095
0.84398 8.52481 10.85858 0.331124 -0.124233 -0.033811
3.48793 8.48349 5.35145 -0.012422 -0.029733 -0.068311
3.35229 8.17373 12.62955 0.041585 -0.024021 0.054775
6.07189 1.67656 9.05853 0.012934 -0.051445 -0.184039
8.45604 0.95268 7.21879 0.077652 -0.025695 -0.084456
7.93112 1.18513 14.44781 -0.164777 -0.003150 0.065093
5.79779 3.58460 3.47826 0.035898 -0.020656 0.004709
5.83046 4.12716 10.79817 -0.350722 0.843095 -0.246858
8.23616 3.37556 5.37470 0.017856 0.054229 -0.066228
8.14917 3.43872 12.55298 0.118628 0.002250 0.014618
6.14379 6.60354 9.02142 -0.064776 -0.077475 0.130365
8.51838 5.88055 7.14556 0.055029 0.023280 0.040727
7.95669 6.39134 15.25273 0.245465 0.227955 -0.029199
5.86898 8.46188 3.45629 0.037823 0.000641 0.020582
5.73321 9.00119 10.85066 0.288125 -0.631057 0.549738
8.33456 8.27454 5.30321 0.004351 0.004693 -0.091042
8.18046 8.34333 12.75769 0.062161 -0.047723 0.063446
9.40496 3.77095 15.24552 0.104954 0.035402 -0.030097
5.28749 2.11231 15.23770 -0.118247 -0.204985 -0.273561
5.61438 4.97488 16.45724 -0.396680 -0.341688 -1.164433
0.68013 0.15666 2.41968 -0.010167 -0.014646 0.011323
0.77674 0.28839 10.27115 -0.121529 0.009567 -0.080437
2.92021 2.35439 6.28671 0.004672 0.013178 0.024625
2.94616 1.82099 12.93516 -0.024818 0.017444 -0.004416
1.48725 2.62644 2.51923 0.007013 0.037129 0.002713
1.50449 2.70336 9.72062 -0.025577 -0.155240 -0.081826
4.05737 4.77897 6.27447 0.022701 -0.076512 -0.017564
3.47953 4.26677 13.94525 0.079553 -0.200537 -0.028281
4.51547 3.01862 4.31122 0.035215 -0.020905 0.000676
4.35234 3.66185 11.25916 -0.537887 -0.657489 1.302277
2.15280 4.25210 4.55288 -0.044044 0.021419 0.008440
1.91246 3.96386 12.03687 0.057638 -0.001892 -0.016028
2.58763 0.69299 8.34567 0.030256 -0.004876 -0.028782
1.46983 0.69839 14.93233 -0.006467 0.007220 -0.046527
0.11914 1.41836 7.87318 -0.040961 0.026491 -0.037237
8.73425 2.24824 15.42171 -0.055390 -0.000318 0.030712
0.47749 5.07869 2.56876 -0.005412 -0.012608 0.015592
0.67346 5.14452 10.10211 -0.264168 0.165951 -0.462503
2.98699 7.24018 6.28258 -0.014963 0.052582 -0.016403
3.68118 6.69861 13.21189 0.254674 0.044364 0.203802
1.59822 7.43957 2.49717 0.004491 -0.002976 0.012147
1.38621 7.59228 9.65365 -0.026337 0.127396 0.048525
4.09230 9.67716 6.28416 0.019688 -0.032468 0.012434
3.65509 9.19734 13.85557 -0.014872 0.000984 -0.022794
4.62673 7.89546 4.34654 0.017252 0.003488 0.020748
4.26854 8.48829 11.32903 0.161544 -0.006748 -0.120804
2.25809 9.11915 4.50065 -0.022977 0.026062 0.020318
1.80318 8.42631 12.17558 0.048862 -0.083542 -0.040651
2.68258 5.63446 8.39551 0.062766 0.023534 -0.074838
0.26254 6.26723 7.65904 -0.012246 0.064321 -0.082221
9.01618 5.25181 15.91235 -0.249560 0.025194 -0.046624
5.41966 9.63397 2.44706 0.010759 -0.013226 0.004937
5.59094 0.79048 10.34187 0.080308 -0.046225 0.225564
7.94797 1.90773 6.00750 -0.027306 0.029589 0.029720
7.64020 1.95206 13.02487 0.038050 0.032653 -0.009764
6.32127 2.31611 2.53522 -0.016550 0.021762 0.002025
6.40232 3.17232 9.60885 0.085950 -0.053943 0.186197
8.54868 4.34355 6.64167 -0.013121 -0.091010 -0.041998
8.97068 4.17720 13.72572 -0.010397 0.006966 0.018724
9.48451 3.21744 4.35364 0.056500 -0.030975 -0.009479
9.20524 3.18990 11.41077 1.036237 -0.317120 -1.716155
6.96219 3.95791 4.55639 -0.046524 0.014129 0.004363
6.85980 4.24825 12.05288 0.056484 0.004507 0.019626
7.37668 0.95853 8.42851 -0.083915 0.025134 0.070375
6.50700 0.94490 15.25009 -0.152185 0.367501 0.051012
4.93530 1.82047 7.91530 0.069527 0.016447 0.075279
3.82969 1.44371 15.51652 0.185824 0.098269 -0.031852
5.38295 4.77343 2.47535 -0.006335 -0.000241 -0.015781
5.71103 5.65066 10.26152 -0.184517 0.069888 -0.348353
8.03299 6.78748 5.88898 -0.032832 0.043434 -0.005593
8.13874 7.00115 13.71544 0.043834 -0.036391 0.088818
6.36138 7.17899 2.51733 0.012023 0.015803 0.005566
6.30128 8.10329 9.62575 -0.002857 0.115126 -0.056655
8.65088 9.21306 6.59520 0.009944 -0.030981 0.008925
8.63809 9.53311 13.90539 0.019932 -0.001581 -0.018674
9.58184 8.14126 4.28272 0.066049 -0.025709 0.006227
9.10970 8.08260 11.38462 -0.782068 0.370596 1.695274
7.06457 8.87128 4.48811 -0.060399 0.041253 -0.011217
6.73636 8.83794 12.16379 0.055206 -0.008188 0.011371
7.54638 6.06967 8.42733 -0.017539 -0.009251 -0.013164
6.51371 5.63574 15.27556 0.655614 0.299934 -0.338232
5.05150 6.64868 7.82851 0.002481 0.020702 -0.053765
4.13708 5.76855 15.92537 0.552970 -0.546707 -0.000709
5.46157 3.36249 16.24217 -0.192080 -0.376786 -0.188309
5.27953 2.61936 13.65975 0.029293 -0.060805 0.086928
8.08338 7.59334 16.37255 -0.149916 -0.140246 -0.149447
1.18238 3.56542 15.76941 0.002073 -0.032143 -0.020178
1.69189 6.28186 14.70821 0.337786 0.047763 0.368251
6.50982 4.85822 17.86923 -0.998185 0.737680 -0.031714
4.00248 6.37013 18.38431 -0.567634 0.379450 0.396104
0.98784 1.10046 2.51593 0.003050 -0.016180 -0.011720
1.92887 2.91052 1.70251 0.007422 -0.015429 -0.001898
0.91756 5.97300 2.56970 0.009639 0.009026 -0.008883
2.02938 7.68826 1.66312 0.000431 -0.014771 0.008351
5.75480 0.82636 2.53414 0.003678 -0.014386 -0.026462
6.69750 2.58163 1.68004 0.000730 -0.011452 0.004380
5.75744 5.69562 2.54052 0.013657 0.016563 -0.009006
6.75099 7.43171 1.66419 0.004911 -0.018939 0.007418
5.99439 2.21920 13.11476 -0.051327 -0.024454 0.037712
0.79288 0.14120 14.50291 -0.065401 -0.035986 -0.010009
7.48438 8.35684 16.27912 0.087735 -0.082339 0.012097
1.44883 2.62294 15.80734 0.011627 0.011647 -0.002422
1.16300 5.97804 15.46729 0.081474 -0.028733 0.150281
7.44561 5.12873 17.96128 -0.455957 0.316140 -0.325541
4.82688 5.94767 18.67560 0.184803 0.079172 -0.191036
3.91801 6.43085 17.39076 0.229075 -0.171655 0.836185
-----------------------------------------------------------------------------------
total drift: 0.046336 0.054003 0.053217
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.7509761862 eV
energy without entropy= -845.7625721585 energy(sigma->0) = -845.75484151
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.924 0.470 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.946 0.473 2.037
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 0.623 0.986 0.516 2.125
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.935 0.458 2.011
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.897 0.437 1.934
29 0.624 0.956 0.473 2.053
30 0.624 0.963 0.482 2.069
31 0.608 0.901 0.435 1.944
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.005 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.970 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.986 0.006 4.227
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 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.234 2.992 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.944 0.006 4.192
63 1.239 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 1.243 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.241 2.943 0.007 4.191
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.969 0.004 4.203
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 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.242 2.986 0.007 4.235
93 1.231 3.007 0.005 4.242
94 1.236 2.930 0.004 4.170
95 1.231 2.999 0.005 4.235
96 1.245 2.980 0.010 4.235
97 1.244 2.948 0.011 4.203
98 1.246 2.957 0.011 4.214
99 1.244 2.958 0.010 4.213
100 1.238 2.947 0.009 4.194
101 1.245 2.943 0.014 4.201
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 0.155
112 0.151 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.147 0.006 0.000 0.153
116 0.155 0.006 0.000 0.161
117 0.144 0.006 0.000 0.150
--------------------------------------------------
tot 108.09 239.13 16.02 363.24
total amount of memory used by VASP MPI-rank0 426162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12096. 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): 977.374
User time (sec): 789.973
System time (sec): 187.401
Elapsed time (sec): 978.214
Maximum memory used (kb): 943056.
Average memory used (kb): N/A
Minor page faults: 306646
Major page faults: 0
Voluntary context switches: 22392