iterations/neb0_image04_iter58_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 15:39:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 57 1.62 55 1.62 51 1.63 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.657 0.650- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.573 0.509 0.696- 95 1.63 92 1.64 94 1.65 100 1.66
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.186 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.436 0.595- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.659- 17 1.65 29 1.68
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.566- 14 1.63 10 1.64
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.859 0.519- 14 1.64 12 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.539 0.680- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.785 0.202 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.922 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.437 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.666 0.101 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.842 0.720 0.586- 28 1.64 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.980 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.675 0.575 0.648- 24 1.62 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.588 0.678- 31 1.65 10 1.66
95 0.561 0.342 0.692- 30 1.61 31 1.63
96 0.541 0.266 0.582- 110 0.98 30 1.65
97 0.830 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.649 0.633- 114 0.98 10 1.63
100 0.647 0.526 0.760- 115 0.98 31 1.66
101 0.406 0.633 0.789- 117 0.98 116 0.99
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.226 0.559- 96 0.98
111 0.079 0.014 0.619- 45 0.98
112 0.770 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.128 0.611 0.664- 99 0.98
115 0.747 0.537 0.760- 100 0.98
116 0.505 0.623 0.799- 101 0.99
117 0.407 0.654 0.748- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.300636660 0.087056250 0.608301260
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343476930 0.345278790 0.535969940
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335518560 0.589847470 0.618744740
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345676880 0.837329330 0.539350270
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812400100 0.123463650 0.617203220
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837091230 0.353884940 0.535950370
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820474790 0.656923650 0.650434980
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840327230 0.856962920 0.544788750
0.965793210 0.387963540 0.650866160
0.540277470 0.214935520 0.648727450
0.573136210 0.508839980 0.696254040
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.300397040 0.185512750 0.551517700
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357184180 0.435819700 0.594587850
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196869470 0.406964730 0.513462010
0.265553040 0.071117070 0.356231120
0.148677930 0.071509900 0.636675710
0.012226590 0.145558030 0.336063180
0.895712600 0.232026700 0.658860040
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.386224970 0.688511160 0.565840070
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375138020 0.944219680 0.591095410
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186413350 0.859284230 0.519359150
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924870570 0.538881630 0.679605540
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784525800 0.201764580 0.556253090
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.922478000 0.429137290 0.585791790
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704571540 0.436528630 0.514370780
0.757023620 0.098367930 0.359767150
0.666476880 0.100562310 0.651208500
0.506479600 0.186823210 0.337860890
0.391848470 0.147633440 0.661593460
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.841533170 0.719890490 0.585518960
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884832260 0.979663600 0.594127560
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691908200 0.907073930 0.519270900
0.774439330 0.622893030 0.359716800
0.675360100 0.575447370 0.648189330
0.518404930 0.682313640 0.334156250
0.429115200 0.587700430 0.678195610
0.561120560 0.342311540 0.691602120
0.540600130 0.266014080 0.581715350
0.830052110 0.778275580 0.698574490
0.122346780 0.365798370 0.672608510
0.182527640 0.649397310 0.632893850
0.646684780 0.526337940 0.759882560
0.406329000 0.632824570 0.788632310
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
0.615177370 0.225707180 0.558954230
0.078807600 0.013600070 0.618869490
0.769893910 0.857315200 0.695122440
0.149263370 0.269013980 0.674552810
0.127717020 0.610623390 0.663882410
0.746626940 0.536592450 0.760240270
0.504517690 0.623223120 0.799001430
0.406673520 0.654082050 0.747819920
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
0.30063666 0.08705625 0.60830126
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34347693 0.34527879 0.53596994
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33551856 0.58984747 0.61874474
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34567688 0.83732933 0.53935027
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81240010 0.12346365 0.61720322
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83709123 0.35388494 0.53595037
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82047479 0.65692365 0.65043498
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84032723 0.85696292 0.54478875
0.96579321 0.38796354 0.65086616
0.54027747 0.21493552 0.64872745
0.57313621 0.50883998 0.69625404
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30039704 0.18551275 0.55151770
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35718418 0.43581970 0.59458785
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19686947 0.40696473 0.51346201
0.26555304 0.07111707 0.35623112
0.14867793 0.07150990 0.63667571
0.01222659 0.14555803 0.33606318
0.89571260 0.23202670 0.65886004
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38622497 0.68851116 0.56584007
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37513802 0.94421968 0.59109541
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18641335 0.85928423 0.51935915
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92487057 0.53888163 0.67960554
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78452580 0.20176458 0.55625309
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92247800 0.42913729 0.58579179
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70457154 0.43652863 0.51437078
0.75702362 0.09836793 0.35976715
0.66647688 0.10056231 0.65120850
0.50647960 0.18682321 0.33786089
0.39184847 0.14763344 0.66159346
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84153317 0.71989049 0.58551896
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88483226 0.97966360 0.59412756
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69190820 0.90707393 0.51927090
0.77443933 0.62289303 0.35971680
0.67536010 0.57544737 0.64818933
0.51840493 0.68231364 0.33415625
0.42911520 0.58770043 0.67819561
0.56112056 0.34231154 0.69160212
0.54060013 0.26601408 0.58171535
0.83005211 0.77827558 0.69857449
0.12234678 0.36579837 0.67260851
0.18252764 0.64939731 0.63289385
0.64668478 0.52633794 0.75988256
0.40632900 0.63282457 0.78863231
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
0.61517737 0.22570718 0.55895423
0.07880760 0.01360007 0.61886949
0.76989391 0.85731520 0.69512244
0.14926337 0.26901398 0.67455281
0.12771702 0.61062339 0.66388241
0.74662694 0.53659245 0.76024027
0.50451769 0.62322312 0.79900143
0.40667352 0.65408205 0.74781992
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92949982 0.84830396 14.25108726
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34694912 3.36450702 12.55653224
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26940021 5.74766250 14.49575377
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36838614 8.15920494 12.63572553
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91628654 1.20306931 14.45963953
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15688481 3.44836810 12.55607376
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99496891 6.40127426 15.23818257
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18841743 8.35052092 12.76313650
9.41099809 3.78044088 15.24828412
5.26463656 2.09440049 15.19817911
5.58482263 4.95829959 16.31161685
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.92716488 1.80769560 12.92078019
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48051695 4.24676662 13.92981388
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91835911 3.96559456 12.02922366
2.58763380 0.69298749 8.34566869
1.44876533 0.69681535 14.91583480
0.11913981 1.41836402 7.87318064
8.72811020 2.26094241 15.43556218
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76349970 6.70907307 13.25632009
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65546491 9.20077871 13.84799411
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81647133 8.37314051 12.16737997
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01223479 5.25103504 15.92158112
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64467044 1.96605863 13.03171939
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98892082 4.18165108 13.72374260
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86557055 4.25367466 12.05051404
7.37668040 0.95852859 8.42850966
6.49436399 0.97991133 15.25630435
4.93529930 1.82046514 7.91529682
3.81829688 1.43858748 15.49959987
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.20016850 7.01484330 13.71735083
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62208869 9.54615561 13.91903035
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74217491 8.83881864 12.16531248
7.54638465 6.06966901 8.42733008
6.58092493 5.60734332 15.18557220
5.05150353 6.64868245 7.82850569
4.18143583 5.72674105 15.88854973
5.46773830 3.33559319 16.20263315
5.26778066 2.59212632 13.62824107
8.08829338 7.58376630 16.36597961
1.19218618 3.56445637 15.75765694
1.77860773 6.32793520 14.82723459
6.30150344 5.12880532 17.80228545
3.95939980 6.16644511 18.47582540
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
5.99448515 2.19936299 13.09500084
0.76792647 0.13252343 14.49867637
7.50209263 8.35395365 16.28510609
1.45447004 2.62135831 15.80320738
1.24451551 5.95010971 15.55322466
7.27537182 5.22872854 17.81066577
4.91618182 6.07288551 18.71874982
3.96275691 6.37358480 17.51968578
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237336E+04 (-0.2386682E+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 = 46125.95215873
-Hartree energ DENC = -76230.11339905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18618798
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00581393
eigenvalues EBANDS = -1931.75450268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.33617532 eV
energy without entropy = 4237.33036139 energy(sigma->0) = 4237.33423734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665983E+04 (-0.4569656E+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 = 46125.95215873
-Hartree energ DENC = -76230.11339905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18618798
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02408360
eigenvalues EBANDS = -6597.75594545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.64699777 eV
energy without entropy = -428.67108138 energy(sigma->0) = -428.65502564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141085E+03 (-0.5118609E+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 = 46125.95215873
-Hartree energ DENC = -76230.11339905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18618798
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01175831
eigenvalues EBANDS = -7111.85211275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.75549037 eV
energy without entropy = -942.76724868 energy(sigma->0) = -942.75940981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1232362E+02 (-0.1227719E+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 = 46125.95215873
-Hartree energ DENC = -76230.11339905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18618798
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01173685
eigenvalues EBANDS = -7124.17570834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.07910742 eV
energy without entropy = -955.09084427 energy(sigma->0) = -955.08301970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4059018E+00 (-0.4053446E+00)
number of electron 559.9999841 magnetization
augmentation part 51.8916285 magnetization
Broyden mixing:
rms(total) = 0.81263E+01 rms(broyden)= 0.81206E+01
rms(prec ) = 0.84378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -76230.11339905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18618798
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01173073
eigenvalues EBANDS = -7124.58160405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.48500925 eV
energy without entropy = -955.49673998 energy(sigma->0) = -955.48891949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080852E+03 (-0.4705069E+02)
number of electron 559.9999868 magnetization
augmentation part 42.2514524 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -77533.16865740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09533382
PAW double counting = 45918.57018890 -45521.94134316
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.63625808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.39981036 eV
energy without entropy = -847.41140620 energy(sigma->0) = -847.40367564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4584388E+00 (-0.1443063E+01)
number of electron 559.9999869 magnetization
augmentation part 41.5706912 magnetization
Broyden mixing:
rms(total) = 0.14605E+01 rms(broyden)= 0.14603E+01
rms(prec ) = 0.14885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.2786 1.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -77740.64374106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.24451951
PAW double counting = 65595.47832722 -65198.52794169
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5577.17346117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94137160 eV
energy without entropy = -846.95296747 energy(sigma->0) = -846.94523689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3313924E+00 (-0.9590107E-01)
number of electron 559.9999869 magnetization
augmentation part 41.7830062 magnetization
Broyden mixing:
rms(total) = 0.59351E+00 rms(broyden)= 0.59349E+00
rms(prec ) = 0.61074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0860 1.0860 2.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -77836.77378371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.19429024
PAW double counting = 75624.78153775 -75227.89170245
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5484.60124665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60997923 eV
energy without entropy = -846.62157509 energy(sigma->0) = -846.61384452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4582773E-01 (-0.4069701E-01)
number of electron 559.9999870 magnetization
augmentation part 41.7086635 magnetization
Broyden mixing:
rms(total) = 0.85579E-01 rms(broyden)= 0.85532E-01
rms(prec ) = 0.96196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.5214 1.0379 1.0379 1.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -77960.16944579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08171921
PAW double counting = 83469.68950507 -83073.37340399
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5366.47345159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56415149 eV
energy without entropy = -846.57574737 energy(sigma->0) = -846.56801678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5745577E-02 (-0.7388207E-02)
number of electron 559.9999869 magnetization
augmentation part 41.6648222 magnetization
Broyden mixing:
rms(total) = 0.59876E-01 rms(broyden)= 0.59846E-01
rms(prec ) = 0.68062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
2.5539 1.6419 1.0247 1.0247 0.6420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -77983.64038641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64697835
PAW double counting = 83041.00807046 -82644.65554681
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5343.60993826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56989707 eV
energy without entropy = -846.58149294 energy(sigma->0) = -846.57376236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6993142E-03 (-0.6556938E-03)
number of electron 559.9999869 magnetization
augmentation part 41.6785909 magnetization
Broyden mixing:
rms(total) = 0.34788E-01 rms(broyden)= 0.34785E-01
rms(prec ) = 0.43588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.5056 2.2184 1.0354 1.0354 1.0144 1.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -77993.84589207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74309853
PAW double counting = 82840.70919023 -82444.27767963
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5333.57884041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56919776 eV
energy without entropy = -846.58079363 energy(sigma->0) = -846.57306305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.5418447E-03 (-0.7290087E-03)
number of electron 559.9999870 magnetization
augmentation part 41.6787921 magnetization
Broyden mixing:
rms(total) = 0.12056E-01 rms(broyden)= 0.12043E-01
rms(prec ) = 0.21231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
2.9165 2.5223 1.1399 1.1399 0.9012 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -78011.09913307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88791181
PAW double counting = 82510.12857353 -82113.63058043
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5316.53743704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56973960 eV
energy without entropy = -846.58133548 energy(sigma->0) = -846.57360489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3005426E-02 (-0.4433763E-03)
number of electron 559.9999869 magnetization
augmentation part 41.6841112 magnetization
Broyden mixing:
rms(total) = 0.13784E-01 rms(broyden)= 0.13778E-01
rms(prec ) = 0.18026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
3.1173 2.5437 1.1262 1.1262 1.1416 1.1416 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -78023.68369539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95696711
PAW double counting = 82405.07954586 -82008.53117946
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5304.07530874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57274503 eV
energy without entropy = -846.58434090 energy(sigma->0) = -846.57661032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3993675E-02 (-0.3028316E-03)
number of electron 559.9999869 magnetization
augmentation part 41.6839798 magnetization
Broyden mixing:
rms(total) = 0.97972E-02 rms(broyden)= 0.97888E-02
rms(prec ) = 0.12702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
3.4177 2.4628 2.0981 1.1210 1.1210 1.0200 0.9321 1.0030 1.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -78031.21924682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98367546
PAW double counting = 82448.01887240 -82051.46686036
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.57410499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57673870 eV
energy without entropy = -846.58833458 energy(sigma->0) = -846.58060399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4707820E-02 (-0.1116844E-03)
number of electron 559.9999869 magnetization
augmentation part 41.6817840 magnetization
Broyden mixing:
rms(total) = 0.34376E-02 rms(broyden)= 0.34316E-02
rms(prec ) = 0.55262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7014
4.7616 2.7524 2.5013 1.0834 1.0834 1.0729 1.0729 0.9051 0.9051 0.8762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -78039.59169808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01860792
PAW double counting = 82546.50643268 -82149.96284336
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.23287129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58144652 eV
energy without entropy = -846.59304240 energy(sigma->0) = -846.58531181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2494062E-02 (-0.4878824E-04)
number of electron 559.9999869 magnetization
augmentation part 41.6803668 magnetization
Broyden mixing:
rms(total) = 0.38165E-02 rms(broyden)= 0.38150E-02
rms(prec ) = 0.45059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
5.3197 2.8131 2.4787 1.0240 1.0240 1.0251 1.0251 1.1473 1.1473 0.9114
0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -78044.42971327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02663759
PAW double counting = 82570.23967149 -82173.70043080
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5283.40103119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58394058 eV
energy without entropy = -846.59553646 energy(sigma->0) = -846.58780588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1103104E-02 (-0.2173624E-04)
number of electron 559.9999869 magnetization
augmentation part 41.6803621 magnetization
Broyden mixing:
rms(total) = 0.25206E-02 rms(broyden)= 0.25188E-02
rms(prec ) = 0.30026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
5.5970 2.7900 2.4668 1.2791 1.2791 1.0058 1.0058 1.2279 1.0508 1.0508
0.8531 0.8531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -78045.65778050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02174534
PAW double counting = 82553.12490748 -82156.58644027
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5282.16840134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58504369 eV
energy without entropy = -846.59663956 energy(sigma->0) = -846.58890898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.6903526E-03 (-0.3124123E-05)
number of electron 559.9999869 magnetization
augmentation part 41.6807054 magnetization
Broyden mixing:
rms(total) = 0.13294E-02 rms(broyden)= 0.13291E-02
rms(prec ) = 0.17372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8569
6.8197 3.1466 2.4942 2.4942 0.9717 0.9717 1.1801 1.1801 0.8951 1.0068
1.0068 0.9864 0.9864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -78046.31983061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01814571
PAW double counting = 82542.21308591 -82145.67479791
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5281.50326274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58573404 eV
energy without entropy = -846.59732992 energy(sigma->0) = -846.58959933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.6124441E-03 (-0.3874420E-05)
number of electron 559.9999869 magnetization
augmentation part 41.6810226 magnetization
Broyden mixing:
rms(total) = 0.72432E-03 rms(broyden)= 0.72367E-03
rms(prec ) = 0.88601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8468
7.0402 3.3774 2.5578 2.4989 0.9910 0.9910 1.2155 1.2155 1.0262 1.0262
0.8727 0.8727 1.0848 1.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -78047.09630104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01511655
PAW double counting = 82535.54167925 -82139.00436078
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.72340606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58634648 eV
energy without entropy = -846.59794236 energy(sigma->0) = -846.59021178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1065577E-03 (-0.2993635E-05)
number of electron 559.9999869 magnetization
augmentation part 41.6808009 magnetization
Broyden mixing:
rms(total) = 0.59698E-03 rms(broyden)= 0.59587E-03
rms(prec ) = 0.68204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8068
7.2678 3.5200 2.7721 2.4807 1.2590 1.2590 0.9898 0.9898 1.1540 1.0656
0.9274 0.9274 0.9510 0.8749 0.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -78047.24900970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01762162
PAW double counting = 82536.80672785 -82140.26952682
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.57319159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58645304 eV
energy without entropy = -846.59804892 energy(sigma->0) = -846.59031833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4499222E-04 (-0.3078865E-06)
number of electron 559.9999869 magnetization
augmentation part 41.6808986 magnetization
Broyden mixing:
rms(total) = 0.54197E-03 rms(broyden)= 0.54193E-03
rms(prec ) = 0.59204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8278
7.4251 3.7709 2.7980 2.4599 1.6765 0.9723 0.9723 1.2356 1.2356 0.9827
0.9827 1.0594 1.0594 0.8661 0.8738 0.8738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -78047.30826847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01785491
PAW double counting = 82536.13316452 -82139.59497005
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.51520454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58649803 eV
energy without entropy = -846.59809391 energy(sigma->0) = -846.59036333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2602243E-04 (-0.2096163E-06)
number of electron 559.9999869 magnetization
augmentation part 41.6809306 magnetization
Broyden mixing:
rms(total) = 0.24643E-03 rms(broyden)= 0.24633E-03
rms(prec ) = 0.28089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9067
7.9515 4.6776 2.9316 2.4958 2.2019 0.9906 0.9906 1.1941 1.1941 1.0918
1.0316 1.0316 0.9994 0.8571 0.8571 0.9588 0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -78047.36471851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01839494
PAW double counting = 82538.36502593 -82141.82617175
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.45998027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58652406 eV
energy without entropy = -846.59811993 energy(sigma->0) = -846.59038935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8074785E-05 (-0.1562894E-06)
number of electron 559.9999869 magnetization
augmentation part 41.6809306 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.95215873
-Hartree energ DENC = -78047.42053676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01915467
PAW double counting = 82538.96228302 -82142.42318231
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.40517636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58653213 eV
energy without entropy = -846.59812801 energy(sigma->0) = -846.59039742
--------------------------------------------------------------------------------------------------------
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 -90.3324 2 -90.3140 3 -90.2475 4 -89.9599 5 -90.0822
6 -90.2304 7 -90.4223 8 -90.1928 9 -90.2535 10 -90.2450
11 -89.9343 12 -90.4619 13 -90.2184 14 -90.3488 15 -90.4709
16 -90.2952 17 -91.2040 18 -89.9737 19 -90.4170 20 -90.2017
21 -90.4835 22 -90.2555 23 -90.1834 24 -90.6643 25 -89.9549
26 -90.5985 27 -90.1963 28 -91.2301 29 -90.8136 30 -90.5860
31 -90.6612 32 -75.4482 33 -76.3566 34 -76.1634 35 -76.0458
36 -76.4590 37 -76.1413 38 -76.1544 39 -75.9055 40 -76.0687
41 -76.2872 42 -76.0776 43 -75.7609 44 -76.2128 45 -76.3446
46 -76.2153 47 -76.7387 48 -75.4744 49 -75.9987 50 -76.1136
51 -76.1503 52 -76.4302 53 -76.2047 54 -76.1713 55 -76.2142
56 -76.0577 57 -76.3438 58 -76.0586 59 -76.3664 60 -76.1331
61 -76.0833 62 -76.5746 63 -75.4781 64 -76.5258 65 -76.1451
66 -76.9545 67 -76.5112 68 -76.4461 69 -76.1279 70 -76.6218
71 -76.0796 72 -76.3815 73 -76.0638 74 -76.5631 75 -76.2875
76 -76.8004 77 -76.3047 78 -76.3845 79 -75.4998 80 -76.1246
81 -76.0992 82 -76.5731 83 -76.4968 84 -76.2580 85 -76.1721
86 -76.9371 87 -76.0565 88 -76.5481 89 -76.0473 90 -76.5085
91 -76.1917 92 -76.2419 93 -76.2013 94 -76.3793 95 -76.5271
96 -76.5196 97 -76.3749 98 -76.3539 99 -76.0146 100 -76.2940
101 -74.6236 102 -38.9352 103 -40.6669 104 -38.9704 105 -40.6260
106 -38.9489 107 -40.7141 108 -38.9754 109 -40.6984 110 -40.4759
111 -40.3376 112 -40.6392 113 -40.2265 114 -40.0459 115 -40.4593
116 -38.4772 117 -38.7098
E-fermi : -1.2067 XC(G=0): -6.1377 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.3751 1.99996
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282 3.1257 -0.00000
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300 5.5103 0.00000
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304 5.7547 0.00000
305 5.8527 0.00000
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307 5.9704 0.00000
308 6.0145 0.00000
309 6.0697 0.00000
310 6.0958 0.00000
311 6.2032 0.00000
312 6.2140 0.00000
313 6.2349 0.00000
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315 6.3189 0.00000
316 6.3372 0.00000
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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
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.018 0.076 -0.081 -0.008 -0.034
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0.198 -0.116 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.018 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57744.16024 57582.37249-69200.76915 -31.21234 395.32460 -183.91934
Hartree 67664.98134 67286.30252-56903.76733 16.66157 443.41861 -119.02160
E(xc) -2610.99512 -2609.72768 -2611.10625 0.75567 -0.17603 -0.51669
Local ************************118198.38856 32.79016 -862.22984 267.46533
n-local -799.97111 -794.36904 -782.09413 -10.55495 -4.96428 1.38019
augment 335.03889 332.17322 330.01710 0.04773 2.00810 2.05086
Kinetic 10526.80600 10480.49039 10445.48028 -0.44416 30.09883 29.17469
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7952048 -23.3234733 -40.2537291 8.0436841 3.4799940 -3.3865631
in kB -12.8168474 -16.7985366 -28.9924117 5.7933962 2.5064366 -2.4391438
external PRESSURE = -19.5359319 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
-----------------------------------------------------------------------------------------------
0.485E+01 0.112E+02 0.736E+02 -.436E+01 -.104E+02 -.735E+02 -.468E+00 -.764E+00 -.153E-01 -.388E-04 -.980E-04 -.182E-03
0.236E+01 0.783E+01 0.232E+03 -.252E+01 -.762E+01 -.231E+03 0.813E-01 -.260E+00 -.305E+00 -.439E-05 -.663E-04 0.213E-03
0.468E+02 0.568E+02 -.455E+03 -.463E+02 -.580E+02 0.456E+03 -.444E+00 0.116E+01 -.168E+00 0.805E-05 -.178E-03 0.322E-03
0.239E+01 -.911E+01 0.508E+03 -.271E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 0.917E-04 -.102E-03 0.177E-03
0.180E+02 -.108E+01 -.764E+02 -.152E+02 0.232E+01 0.771E+02 -.299E+01 -.742E+00 -.130E+01 -.131E-03 -.766E-04 -.390E-03
0.817E+01 0.282E+00 0.375E+03 -.799E+01 -.991E-01 -.376E+03 -.195E+00 -.162E+00 0.294E+00 -.565E-04 -.459E-04 0.426E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.178E-04 0.352E-04 -.954E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.156E-04 -.924E-05 0.759E-06
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.158E-04 -.755E-04 0.244E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.675E-06 0.323E-04 0.272E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.154E-04 0.416E-04 -.234E-04
-.329E+02 0.392E+02 -.270E+02 0.385E+02 -.422E+02 0.225E+02 -.569E+01 0.303E+01 0.442E+01 0.140E-05 -.394E-04 0.272E-04
0.447E+02 0.551E+02 -.965E+02 -.505E+02 -.598E+02 0.932E+02 0.577E+01 0.469E+01 0.327E+01 -.388E-04 -.818E-04 0.349E-04
0.468E+02 -.768E+02 -.147E+03 -.517E+02 0.835E+02 0.146E+03 0.493E+01 -.668E+01 0.433E+00 -.818E-04 -.427E-04 0.912E-04
-.240E+02 0.751E+02 -.163E+03 0.263E+02 -.828E+02 0.163E+03 -.235E+01 0.777E+01 -.497E+00 0.143E-04 -.347E-04 0.256E-03
0.351E+02 0.116E+01 -.195E+03 -.395E+02 -.409E+01 0.201E+03 0.462E+01 0.300E+01 -.603E+01 -.518E-04 -.119E-04 0.360E-03
-.914E+02 -.774E+01 -.154E+03 0.992E+02 0.864E+01 0.154E+03 -.804E+01 -.820E+00 -.375E+00 -.297E-04 0.150E-04 0.135E-03
-.589E+02 -.122E+02 -.146E+03 0.656E+02 0.115E+02 0.148E+03 -.743E+01 0.827E+00 -.213E+01 -.176E-03 0.181E-04 0.835E-04
0.235E+02 -.473E+02 -.747E+02 -.240E+02 0.492E+02 0.671E+02 0.332E+00 -.173E+01 0.788E+01 -.917E-04 0.373E-04 0.299E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.532E+02 0.970E+02 0.433E-12 -.107E-12 0.539E-11 0.135E+03 0.533E+02 -.970E+02 -.357E-03 -.519E-03 0.285E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.022512 0.100172 0.050021
3.62532 1.19678 7.19420 -0.074222 -0.052580 -0.085514
2.92950 0.84830 14.25109 -0.042880 -0.013799 -0.086892
0.96230 3.86229 3.50492 -0.005748 -0.034694 -0.030920
0.89405 3.71081 10.83523 -0.145264 0.499543 -0.643879
3.40850 3.60253 5.35461 -0.015066 0.020192 -0.089164
3.34695 3.36451 12.55653 -0.009688 0.083670 0.161932
1.23929 6.13935 8.94711 -0.105315 -0.189864 0.220841
3.68274 6.07182 7.18273 -0.027946 -0.000893 0.031906
3.26940 5.74766 14.49575 0.010007 0.027583 -0.025686
1.08982 8.71998 3.43246 -0.001082 -0.011496 -0.046556
0.84398 8.52481 10.85858 0.452964 -0.311862 0.003708
3.48793 8.48349 5.35145 -0.014794 -0.033554 -0.094501
3.36839 8.15920 12.63573 0.017909 -0.118718 0.067923
6.07189 1.67656 9.05853 0.023377 -0.046023 -0.220704
8.45604 0.95268 7.21879 0.069618 -0.032673 -0.117950
7.91629 1.20307 14.45964 0.161306 0.010602 0.012400
5.79779 3.58460 3.47826 0.035697 -0.018242 -0.023286
5.83046 4.12716 10.79817 -0.252582 0.867302 -0.222746
8.23616 3.37556 5.37470 0.018276 0.060892 -0.093323
8.15688 3.44837 12.55607 0.032489 0.061494 0.018875
6.14379 6.60354 9.02142 -0.060708 -0.084236 0.104069
8.51838 5.88055 7.14556 0.060464 0.022398 0.020088
7.99497 6.40127 15.23818 0.040057 -0.038750 -0.032750
5.86898 8.46188 3.45629 0.038044 -0.001430 -0.004674
5.73321 9.00119 10.85066 0.376177 -0.662829 0.590546
8.33456 8.27454 5.30321 0.004571 0.003167 -0.117693
8.18842 8.35052 12.76314 0.066128 0.101627 -0.051235
9.41100 3.78044 15.24828 0.052800 -0.114148 0.003400
5.26464 2.09440 15.19818 0.015184 0.056884 0.028418
5.58482 4.95830 16.31162 0.406929 -0.057940 -0.180759
0.68013 0.15666 2.41968 -0.010191 -0.017636 0.020867
0.77674 0.28839 10.27115 -0.089167 -0.035567 0.027988
2.92021 2.35439 6.28671 0.005236 0.003766 0.040852
2.92716 1.80770 12.92078 -0.033845 -0.022448 0.000392
1.48725 2.62644 2.51923 0.005589 0.039519 0.013313
1.50449 2.70336 9.72062 -0.025234 -0.174391 -0.081385
4.05737 4.77897 6.27447 0.024156 -0.072050 -0.005548
3.48052 4.24677 13.92981 0.023315 -0.004640 0.049767
4.51547 3.01862 4.31122 0.028706 -0.022403 0.014954
4.35234 3.66185 11.25916 -0.441670 -0.681665 1.127324
2.15280 4.25210 4.55288 -0.036766 0.019707 0.022829
1.91836 3.96559 12.02922 0.017382 -0.004777 0.000841
2.58763 0.69299 8.34567 0.018694 -0.004801 -0.008050
1.44877 0.69682 14.91583 0.036428 -0.038212 -0.057711
0.11914 1.41836 7.87318 -0.028698 0.022669 -0.011500
8.72811 2.26094 15.43556 -0.067026 0.026732 -0.033375
0.47749 5.07869 2.56876 -0.005360 -0.016079 0.027150
0.67346 5.14452 10.10211 -0.274192 0.154648 -0.453950
2.98699 7.24018 6.28258 -0.013354 0.047875 -0.005312
3.76350 6.70907 13.25632 -0.061900 0.046113 0.021656
1.59822 7.43957 2.49717 0.003035 0.001394 0.022556
1.38621 7.59228 9.65365 -0.053981 0.122852 -0.025295
4.09230 9.67716 6.28416 0.020191 -0.023207 0.028251
3.65546 9.20078 13.84799 -0.055389 0.011193 0.020378
4.62673 7.89546 4.34654 0.011549 0.003768 0.033722
4.26854 8.48829 11.32903 0.243638 -0.016566 -0.146921
2.25809 9.11915 4.50065 -0.015968 0.026224 0.034481
1.81647 8.37314 12.16738 -0.010348 -0.004139 0.005582
2.68258 5.63446 8.39551 0.063845 0.018255 -0.066673
0.26254 6.26723 7.65904 -0.013987 0.058783 -0.079310
9.01223 5.25104 15.92158 0.114743 -0.097503 0.029903
5.41966 9.63397 2.44706 0.011256 -0.016013 0.014062
5.59094 0.79048 10.34187 0.073927 -0.054480 0.252314
7.94797 1.90773 6.00750 -0.025501 0.020976 0.045813
7.64467 1.96606 13.03172 -0.020931 -0.017617 0.028552
6.32127 2.31611 2.53522 -0.017232 0.023429 0.011500
6.40232 3.17232 9.60885 0.078778 -0.056169 0.199161
8.54868 4.34355 6.64167 -0.013443 -0.088531 -0.030810
8.98892 4.18165 13.72374 0.030446 0.031436 0.023953
9.48451 3.21744 4.35364 0.049059 -0.033922 0.004740
9.20524 3.18990 11.41077 1.102293 -0.325515 -1.763568
6.96219 3.95791 4.55639 -0.039625 0.012316 0.018371
6.86557 4.25367 12.05051 0.015900 -0.012090 0.009122
7.37668 0.95853 8.42851 -0.091612 0.026895 0.086514
6.49436 0.97991 15.25630 0.115912 -0.201487 -0.016309
4.93530 1.82047 7.91530 0.076190 0.016332 0.092973
3.81830 1.43859 15.49960 -0.117732 0.016204 0.010182
5.38295 4.77343 2.47535 -0.005176 -0.003894 -0.003724
5.71103 5.65066 10.26152 -0.206236 0.059087 -0.339192
8.03299 6.78748 5.88898 -0.032991 0.039072 0.005819
8.20017 7.01484 13.71735 0.065536 -0.010349 -0.106317
6.36138 7.17899 2.51733 0.011363 0.020062 0.015131
6.30128 8.10329 9.62575 -0.005290 0.127869 -0.040366
8.65088 9.21306 6.59520 0.011008 -0.021138 0.025288
8.62209 9.54616 13.91903 0.005757 0.021645 -0.018442
9.58184 8.14126 4.28272 0.058929 -0.026707 0.019770
9.10970 8.08260 11.38462 -0.716189 0.484456 1.688674
7.06457 8.87128 4.48811 -0.054054 0.041260 0.002114
6.74217 8.83882 12.16531 -0.006936 -0.025817 -0.009969
7.54638 6.06967 8.42733 -0.027155 -0.007161 0.000635
6.58092 5.60734 15.18557 -0.061409 -0.134216 -0.234573
5.05150 6.64868 7.82851 0.010158 0.022765 -0.040643
4.18144 5.72674 15.88855 0.066786 -0.035512 0.022970
5.46774 3.33559 16.20263 0.096877 0.014636 -0.094006
5.26778 2.59213 13.62824 -0.095983 -0.025489 -0.179005
8.08829 7.58377 16.36598 -0.059725 -0.043169 0.030774
1.19219 3.56446 15.75766 -0.011475 0.014104 -0.023217
1.77861 6.32794 14.82723 0.082717 -0.121240 0.139113
6.30150 5.12881 17.80229 -0.166561 0.343909 -0.202601
3.95940 6.16645 18.47583 0.331908 0.143107 0.726267
0.98784 1.10046 2.51593 0.003409 -0.014692 -0.014247
1.92887 2.91052 1.70251 0.007550 -0.015089 -0.006956
0.91756 5.97300 2.56970 0.010053 0.009168 -0.012113
2.02938 7.68826 1.66312 0.000412 -0.016552 0.003856
5.75480 0.82636 2.53414 0.003774 -0.013101 -0.028736
6.69750 2.58163 1.68004 0.000140 -0.011053 0.000552
5.75744 5.69562 2.54052 0.013272 0.016052 -0.012078
6.75099 7.43171 1.66419 0.004605 -0.020386 0.003859
5.99449 2.19936 13.09500 -0.002919 -0.011436 -0.033110
0.76793 0.13252 14.49868 -0.024488 0.006787 0.016157
7.50209 8.35395 16.28511 0.008585 0.005751 -0.015063
1.45447 2.62136 15.80321 -0.005146 0.027243 0.001873
1.24452 5.95011 15.55322 0.209533 0.055571 0.014337
7.27537 5.22873 17.81067 -0.279936 0.076740 -0.105764
4.91618 6.07289 18.71875 -0.770380 0.090503 -0.187098
3.96276 6.37358 17.51969 -0.226654 0.136234 0.289787
-----------------------------------------------------------------------------------
total drift: 0.047351 0.078367 0.033897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5865321319 eV
energy without entropy= -846.5981280061 energy(sigma->0) = -846.59039742
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.122
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.928 0.475 2.009
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.960 0.486 2.067
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.474 2.045
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.624 0.956 0.474 2.054
30 0.630 0.988 0.506 2.124
31 0.619 0.950 0.475 2.043
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.984 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.959 0.007 4.206
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.226
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.949 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.239 2.958 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.239 2.990 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.235 2.973 0.005 4.214
95 1.234 2.998 0.005 4.237
96 1.245 2.986 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.242 2.960 0.010 4.212
100 1.242 2.953 0.010 4.205
101 1.249 2.935 0.015 4.198
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.149 0.006 0.000 0.155
116 0.150 0.005 0.000 0.156
117 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 108.12 239.33 16.12 363.57
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1046.441
User time (sec): 857.803
System time (sec): 188.638
Elapsed time (sec): 1046.907
Maximum memory used (kb): 943948.
Average memory used (kb): N/A
Minor page faults: 306802
Major page faults: 0
Voluntary context switches: 22352