./iterations/neb0_image04_iter69_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 21:57:27
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.345 0.536- 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 0.336 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- 51 1.62 57 1.62 55 1.62 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.355 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 0.821 0.656 0.650- 92 1.62 97 1.64 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 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.858 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.510 0.695- 95 1.63 92 1.64 94 1.65 100 1.65
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.299 0.185 0.551- 3 1.64 7 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.436 0.595- 10 1.62 7 1.63
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 0.197 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.071 0.636- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.233 0.659- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.386 0.688 0.566- 14 1.62 10 1.64
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.374 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 0.858 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 0.926 0.538 0.680- 29 1.66 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 0.202 0.557- 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 0.923 0.430 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 0.705 0.437 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.099 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 0.149 0.661- 30 1.62 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.843 0.720 0.585- 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 0.885 0.980 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.676 0.573 0.647- 24 1.62 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.589 0.678- 31 1.65 10 1.66
95 0.564 0.343 0.691- 30 1.61 31 1.63
96 0.539 0.264 0.581- 110 0.99 30 1.65
97 0.829 0.777 0.699- 112 0.97 24 1.64
98 0.123 0.366 0.672- 113 0.98 29 1.62
99 0.184 0.650 0.634- 114 0.98 10 1.63
100 0.645 0.536 0.759- 115 0.98 31 1.65
101 0.403 0.624 0.790- 117 0.96 116 0.97
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.225 0.559- 96 0.99
111 0.078 0.013 0.619- 45 0.98
112 0.771 0.857 0.695- 97 0.97
113 0.150 0.269 0.675- 98 0.98
114 0.133 0.610 0.665- 99 0.98
115 0.745 0.539 0.759- 100 0.98
116 0.501 0.630 0.799- 101 0.97
117 0.399 0.658 0.752- 101 0.96
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
0.299918540 0.087006640 0.607940260
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343336110 0.345159730 0.536307220
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.336123360 0.590365270 0.618707340
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345644780 0.836840870 0.539356790
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812968580 0.123812290 0.617335210
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837481450 0.354567050 0.536137870
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820623430 0.655785790 0.650154130
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840833210 0.857599750 0.544756010
0.966255910 0.387611270 0.650941730
0.540392380 0.215418610 0.648545620
0.573903790 0.510119380 0.695382500
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.298929320 0.184881020 0.551047280
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356539080 0.436014540 0.594672300
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196948910 0.406916710 0.513393190
0.265553040 0.071117070 0.356231120
0.148291490 0.070761560 0.636350090
0.012226590 0.145558030 0.336063180
0.895323600 0.232598830 0.658965020
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385874010 0.688335010 0.565514940
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374410310 0.943948850 0.591059130
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186268410 0.858279210 0.519366410
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925616750 0.538296740 0.679822980
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784420220 0.202449350 0.556536650
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.923421920 0.429520360 0.585919510
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704747080 0.436723060 0.514425620
0.757023620 0.098367930 0.359767150
0.666632940 0.099427450 0.651087580
0.506479600 0.186823210 0.337860890
0.390871310 0.148980390 0.661298210
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.843226190 0.719939490 0.585400330
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884705710 0.980096140 0.594156500
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.692017590 0.906804920 0.519322370
0.774439330 0.622893030 0.359716800
0.676422090 0.573237340 0.646705430
0.518404930 0.682313640 0.334156250
0.430288860 0.588901520 0.677969730
0.564007930 0.343034000 0.691125530
0.538671070 0.264280060 0.580930440
0.829476070 0.777159190 0.698501030
0.122775810 0.366066930 0.672471550
0.183904820 0.649687950 0.633581630
0.644762080 0.535643710 0.758506840
0.403193040 0.623659990 0.790469470
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
0.614860910 0.225084130 0.558562660
0.077702600 0.013275240 0.618888000
0.770636800 0.857351720 0.695014100
0.149542800 0.269450730 0.674533270
0.132511090 0.609921360 0.665302900
0.745130290 0.538904570 0.758547980
0.501089510 0.629536550 0.798565920
0.398769240 0.658202530 0.752058080
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
0.29991854 0.08700664 0.60794026
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34333611 0.34515973 0.53630722
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33612336 0.59036527 0.61870734
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34564478 0.83684087 0.53935679
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81296858 0.12381229 0.61733521
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83748145 0.35456705 0.53613787
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82062343 0.65578579 0.65015413
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84083321 0.85759975 0.54475601
0.96625591 0.38761127 0.65094173
0.54039238 0.21541861 0.64854562
0.57390379 0.51011938 0.69538250
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29892932 0.18488102 0.55104728
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35653908 0.43601454 0.59467230
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19694891 0.40691671 0.51339319
0.26555304 0.07111707 0.35623112
0.14829149 0.07076156 0.63635009
0.01222659 0.14555803 0.33606318
0.89532360 0.23259883 0.65896502
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38587401 0.68833501 0.56551494
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37441031 0.94394885 0.59105913
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18626841 0.85827921 0.51936641
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92561675 0.53829674 0.67982298
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78442022 0.20244935 0.55653665
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92342192 0.42952036 0.58591951
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70474708 0.43672306 0.51442562
0.75702362 0.09836793 0.35976715
0.66663294 0.09942745 0.65108758
0.50647960 0.18682321 0.33786089
0.39087131 0.14898039 0.66129821
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84322619 0.71993949 0.58540033
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88470571 0.98009614 0.59415650
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69201759 0.90680492 0.51932237
0.77443933 0.62289303 0.35971680
0.67642209 0.57323734 0.64670543
0.51840493 0.68231364 0.33415625
0.43028886 0.58890152 0.67796973
0.56400793 0.34303400 0.69112553
0.53867107 0.26428006 0.58093044
0.82947607 0.77715919 0.69850103
0.12277581 0.36606693 0.67247155
0.18390482 0.64968795 0.63358163
0.64476208 0.53564371 0.75850684
0.40319304 0.62365999 0.79046947
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
0.61486091 0.22508413 0.55856266
0.07770260 0.01327524 0.61888800
0.77063680 0.85735172 0.69501410
0.14954280 0.26945073 0.67453327
0.13251109 0.60992136 0.66530290
0.74513029 0.53890457 0.75854798
0.50108951 0.62953655 0.79856592
0.39876924 0.65820253 0.75205808
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92250223 0.84782054 14.24262987
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34557692 3.36334686 12.56443393
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27529358 5.75270811 14.49487758
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36807334 8.15444523 12.63587828
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92182599 1.20646657 14.46273175
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16068724 3.45501480 12.56046645
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99641730 6.39018659 15.23160291
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19334786 8.35672640 12.76236948
9.41550679 3.77700825 15.25005455
5.26575628 2.09910787 15.19391925
5.59230218 4.97076648 16.29119869
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.91286295 1.80153982 12.90975934
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47423089 4.24866520 13.93179235
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91913320 3.96512664 12.02761137
2.58763380 0.69298749 8.34566869
1.44499973 0.68952328 14.90820628
0.11913981 1.41836402 7.87318064
8.72431966 2.26651743 15.43802162
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76007983 6.70735660 13.24870305
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64837387 9.19813966 13.84714416
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81505899 8.36334727 12.16755006
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01950581 5.24533569 15.92667523
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64364164 1.97273125 13.03836254
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.99811868 4.18538383 13.72673479
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86728107 4.25556925 12.05179881
7.37668040 0.95852859 8.42850966
6.49588469 0.96885289 15.25347148
4.93529930 1.82046514 7.91529682
3.80877512 1.45171259 15.49268285
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.21666583 7.01532077 13.71457160
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62085554 9.55037042 13.91970835
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74324084 8.83619732 12.16651830
7.54638465 6.06966901 8.42733008
6.59127330 5.58580808 15.15080787
5.05150353 6.64868245 7.82850569
4.19287234 5.73844486 15.88325788
5.49587375 3.34263307 16.19146776
5.24898328 2.57522947 13.60985245
8.08268026 7.57288784 16.36425861
1.19636678 3.56707331 15.75444828
1.79202742 6.33076728 14.84334768
6.28276803 5.21948372 17.77005553
3.92884200 6.07714251 18.51886579
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
5.99140146 2.19329179 13.08582726
0.75715900 0.12935819 14.49911002
7.50933158 8.35430951 16.28256793
1.45719290 2.62561414 15.80274960
1.29123046 5.94326891 15.58650344
7.26078799 5.25125858 17.77101934
4.88277653 6.13440559 18.70854683
3.88573508 6.41373608 17.61897604
--------------------------------------------------------------------------------------------------------
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 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) : 0.4237703E+04 (-0.2386747E+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 = 46183.99776297
-Hartree energ DENC = -76287.12548721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19484356
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00582488
eigenvalues EBANDS = -1932.41833177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.70287907 eV
energy without entropy = 4237.70870396 energy(sigma->0) = 4237.70482070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666567E+04 (-0.4569938E+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 = 46183.99776297
-Hartree energ DENC = -76287.12548721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19484356
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02327462
eigenvalues EBANDS = -6599.01427648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.86396613 eV
energy without entropy = -428.88724076 energy(sigma->0) = -428.87172434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140435E+03 (-0.5118020E+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 = 46183.99776297
-Hartree energ DENC = -76287.12548721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19484356
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01410650
eigenvalues EBANDS = -7113.04862191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.90747968 eV
energy without entropy = -942.92158618 energy(sigma->0) = -942.91218185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231163E+02 (-0.1226544E+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 = 46183.99776297
-Hartree energ DENC = -76287.12548721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19484356
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01402025
eigenvalues EBANDS = -7125.36016548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21910950 eV
energy without entropy = -955.23312975 energy(sigma->0) = -955.22378292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4054625E+00 (-0.4049255E+00)
number of electron 559.9999853 magnetization
augmentation part 51.8918317 magnetization
Broyden mixing:
rms(total) = 0.81259E+01 rms(broyden)= 0.81203E+01
rms(prec ) = 0.84375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -76287.12548721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19484356
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01393665
eigenvalues EBANDS = -7125.76554435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.62457197 eV
energy without entropy = -955.63850862 energy(sigma->0) = -955.62921752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080819E+03 (-0.4704847E+02)
number of electron 559.9999881 magnetization
augmentation part 42.2529750 magnetization
Broyden mixing:
rms(total) = 0.37643E+01 rms(broyden)= 0.37620E+01
rms(prec ) = 0.37970E+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 = 46183.99776297
-Hartree energ DENC = -77591.98855102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.11427588
PAW double counting = 45915.75744248 -45519.12624688
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5773.02615143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.54270109 eV
energy without entropy = -847.55429700 energy(sigma->0) = -847.54656639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4620644E+00 (-0.1445769E+01)
number of electron 559.9999881 magnetization
augmentation part 41.5708452 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= 1.2781
1.2781 1.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -77800.84729884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.28300303
PAW double counting = 65595.67069527 -65198.71747992
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5575.19608602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08063669 eV
energy without entropy = -847.09223252 energy(sigma->0) = -847.08450196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3324738E+00 (-0.9642976E-01)
number of electron 559.9999881 magnetization
augmentation part 41.7834051 magnetization
Broyden mixing:
rms(total) = 0.59422E+00 rms(broyden)= 0.59421E+00
rms(prec ) = 0.61151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.0864 1.0864 2.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -77897.96367128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.23051951
PAW double counting = 75607.11707875 -75210.22263031
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5481.63598934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74816286 eV
energy without entropy = -846.75975870 energy(sigma->0) = -846.75202814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4856036E-01 (-0.4077076E-01)
number of electron 559.9999881 magnetization
augmentation part 41.7087087 magnetization
Broyden mixing:
rms(total) = 0.85383E-01 rms(broyden)= 0.85337E-01
rms(prec ) = 0.96089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
2.5200 1.0380 1.0380 1.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78023.15807181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15003977
PAW double counting = 83468.01108281 -83071.68561759
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.74356549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69960250 eV
energy without entropy = -846.71119834 energy(sigma->0) = -846.70346778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5191894E-02 (-0.7356254E-02)
number of electron 559.9999881 magnetization
augmentation part 41.6651505 magnetization
Broyden mixing:
rms(total) = 0.59410E-01 rms(broyden)= 0.59380E-01
rms(prec ) = 0.67716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
2.5539 1.6620 1.0272 1.0272 0.6434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78046.76758404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69858605
PAW double counting = 83026.21568476 -82629.85358855
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.72442241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70479439 eV
energy without entropy = -846.71639023 energy(sigma->0) = -846.70865967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.8460086E-03 (-0.6651854E-03)
number of electron 559.9999881 magnetization
augmentation part 41.6789458 magnetization
Broyden mixing:
rms(total) = 0.33997E-01 rms(broyden)= 0.33993E-01
rms(prec ) = 0.42936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.5032 2.2311 1.0337 1.0337 1.0112 1.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78057.63366239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80267378
PAW double counting = 82820.79464499 -82424.35185745
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.04227713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70394839 eV
energy without entropy = -846.71554423 energy(sigma->0) = -846.70781367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3232732E-03 (-0.7105738E-03)
number of electron 559.9999881 magnetization
augmentation part 41.6791727 magnetization
Broyden mixing:
rms(total) = 0.11908E-01 rms(broyden)= 0.11895E-01
rms(prec ) = 0.21143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.9310 2.5226 1.1444 1.1444 0.9000 0.9188 0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78075.19962064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94622906
PAW double counting = 82498.23797929 -82101.72974051
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.68564867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70427166 eV
energy without entropy = -846.71586750 energy(sigma->0) = -846.70813694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2869085E-02 (-0.4428529E-03)
number of electron 559.9999881 magnetization
augmentation part 41.6845596 magnetization
Broyden mixing:
rms(total) = 0.13670E-01 rms(broyden)= 0.13665E-01
rms(prec ) = 0.17890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
3.1207 2.5440 1.1454 1.1454 1.1408 1.1408 0.8866 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78088.30423017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01729170
PAW double counting = 82396.06263693 -81999.50434175
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.70502726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70714074 eV
energy without entropy = -846.71873658 energy(sigma->0) = -846.71100602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3932820E-02 (-0.3101221E-03)
number of electron 559.9999881 magnetization
augmentation part 41.6840861 magnetization
Broyden mixing:
rms(total) = 0.96808E-02 rms(broyden)= 0.96721E-02
rms(prec ) = 0.12566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5763
3.4400 2.4641 2.0832 1.1222 1.1222 1.0323 0.9094 1.0064 1.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78096.07555393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04512412
PAW double counting = 82442.77869734 -82046.21816284
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5289.96770807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71107356 eV
energy without entropy = -846.72266941 energy(sigma->0) = -846.71493884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4490371E-02 (-0.1089952E-03)
number of electron 559.9999881 magnetization
augmentation part 41.6821768 magnetization
Broyden mixing:
rms(total) = 0.34459E-02 rms(broyden)= 0.34402E-02
rms(prec ) = 0.55367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7014
4.7589 2.7501 2.4901 1.0782 1.0782 1.0763 1.0763 0.9071 0.9071 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78104.46660969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07971453
PAW double counting = 82537.37315772 -82140.81946509
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.60889121
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71556394 eV
energy without entropy = -846.72715978 energy(sigma->0) = -846.71942922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2433855E-02 (-0.4616527E-04)
number of electron 559.9999881 magnetization
augmentation part 41.6807403 magnetization
Broyden mixing:
rms(total) = 0.36732E-02 rms(broyden)= 0.36718E-02
rms(prec ) = 0.44012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7269
5.3701 2.8255 2.4811 1.0338 1.0338 1.2641 1.0382 1.0382 1.0852 0.9131
0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78109.32102037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08741106
PAW double counting = 82560.40432922 -82163.85508840
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.76015911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71799779 eV
energy without entropy = -846.72959363 energy(sigma->0) = -846.72186307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1219028E-02 (-0.2197465E-04)
number of electron 559.9999881 magnetization
augmentation part 41.6807340 magnetization
Broyden mixing:
rms(total) = 0.24868E-02 rms(broyden)= 0.24849E-02
rms(prec ) = 0.29599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
5.6634 2.8148 2.4521 1.4396 1.0095 1.0095 1.2049 1.2049 1.0492 1.0492
0.8527 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78110.71823276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08286257
PAW double counting = 82545.15076441 -82148.60273135
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.35840949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71921682 eV
energy without entropy = -846.73081266 energy(sigma->0) = -846.72308210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.6890083E-03 (-0.2974063E-05)
number of electron 559.9999881 magnetization
augmentation part 41.6810189 magnetization
Broyden mixing:
rms(total) = 0.14211E-02 rms(broyden)= 0.14209E-02
rms(prec ) = 0.17963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8645
6.8222 3.1537 2.5734 2.4625 0.9775 0.9775 1.1950 1.1950 1.0486 1.0486
0.9026 0.9412 0.9412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78111.36002622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07927928
PAW double counting = 82533.00791209 -82136.46011943
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.71348135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71990583 eV
energy without entropy = -846.73150167 energy(sigma->0) = -846.72377111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5780376E-03 (-0.4255908E-05)
number of electron 559.9999881 magnetization
augmentation part 41.6814111 magnetization
Broyden mixing:
rms(total) = 0.71656E-03 rms(broyden)= 0.71578E-03
rms(prec ) = 0.87005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8591
7.1637 3.4628 2.6106 2.4857 0.9968 0.9968 1.1943 1.1943 1.0132 1.0132
1.0849 1.0849 0.8631 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78112.10525413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07692958
PAW double counting = 82527.63351701 -82131.08648456
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.96572158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72048386 eV
energy without entropy = -846.73207971 energy(sigma->0) = -846.72434915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.1041819E-03 (-0.3022217E-05)
number of electron 559.9999881 magnetization
augmentation part 41.6811174 magnetization
Broyden mixing:
rms(total) = 0.66463E-03 rms(broyden)= 0.66360E-03
rms(prec ) = 0.74173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8313
7.4318 3.6552 2.7952 2.4789 1.2648 1.2648 0.9884 0.9884 1.2397 0.9226
0.9226 1.0096 1.0096 0.8369 0.6601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78112.25999533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07937667
PAW double counting = 82528.91739004 -82132.37065497
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.81323426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72058805 eV
energy without entropy = -846.73218389 energy(sigma->0) = -846.72445333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4438508E-04 (-0.3577625E-06)
number of electron 559.9999881 magnetization
augmentation part 41.6812250 magnetization
Broyden mixing:
rms(total) = 0.59395E-03 rms(broyden)= 0.59391E-03
rms(prec ) = 0.63989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
7.5786 3.9099 2.8442 2.4608 1.8899 0.9797 0.9797 1.1953 1.1953 0.9603
0.9603 1.0578 1.0578 0.8604 0.8622 0.8622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78112.31456688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07970462
PAW double counting = 82528.60549806 -82132.05765434
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.76014370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72063243 eV
energy without entropy = -846.73222827 energy(sigma->0) = -846.72449771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2171990E-04 (-0.2384973E-06)
number of electron 559.9999881 magnetization
augmentation part 41.6812725 magnetization
Broyden mixing:
rms(total) = 0.28077E-03 rms(broyden)= 0.28068E-03
rms(prec ) = 0.31010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9031
7.7926 4.6804 2.9369 2.5047 2.2676 0.9931 0.9931 1.2177 1.2177 0.9522
0.9522 1.0431 1.0431 1.0393 1.0393 0.8399 0.8399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78112.35370877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08022734
PAW double counting = 82531.03777755 -82134.48922288
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.72225719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72065415 eV
energy without entropy = -846.73224999 energy(sigma->0) = -846.72451943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.6638140E-05 (-0.1782586E-06)
number of electron 559.9999881 magnetization
augmentation part 41.6812725 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46183.99776297
-Hartree energ DENC = -78112.39083948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08079057
PAW double counting = 82531.51744354 -82134.96872900
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.68585622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72066079 eV
energy without entropy = -846.73225663 energy(sigma->0) = -846.72452607
--------------------------------------------------------------------------------------------------------
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 -90.3074 2 -90.2930 3 -90.2396 4 -89.9494 5 -90.0450
6 -90.2144 7 -90.4134 8 -90.1652 9 -90.2317 10 -90.2266
11 -89.9247 12 -90.4371 13 -90.2029 14 -90.3235 15 -90.4460
16 -90.2751 17 -91.1981 18 -89.9633 19 -90.3812 20 -90.1860
21 -90.4747 22 -90.2292 23 -90.1623 24 -90.6506 25 -89.9453
26 -90.5763 27 -90.1812 28 -91.2046 29 -90.7898 30 -90.6501
31 -90.5914 32 -75.4413 33 -76.3372 34 -76.1447 35 -76.0211
36 -76.4516 37 -76.1068 38 -76.1354 39 -75.9290 40 -76.0556
41 -76.2172 42 -76.0641 43 -75.7144 44 -76.1890 45 -76.3378
46 -76.1932 47 -76.7873 48 -75.4660 49 -75.9675 50 -76.0949
51 -76.1733 52 -76.4237 53 -76.1744 54 -76.1531 55 -76.2036
56 -76.0451 57 -76.3147 58 -76.0460 59 -76.3359 60 -76.1071
61 -76.0596 62 -76.5307 63 -75.4714 64 -76.5019 65 -76.1275
66 -76.9449 67 -76.5041 68 -76.4161 69 -76.1089 70 -76.6179
71 -76.0666 72 -76.3531 73 -76.0506 74 -76.5306 75 -76.2650
76 -76.7748 77 -76.2813 78 -76.3780 79 -75.4915 80 -76.0929
81 -76.0815 82 -76.5074 83 -76.4902 84 -76.2322 85 -76.1540
86 -76.9510 87 -76.0442 88 -76.5279 89 -76.0348 90 -76.4789
91 -76.1675 92 -76.2398 93 -76.1778 94 -76.3306 95 -76.5705
96 -76.5431 97 -76.3524 98 -76.3746 99 -76.0264 100 -76.3235
101 -74.7950 102 -38.9282 103 -40.6606 104 -38.9626 105 -40.6212
106 -38.9421 107 -40.7083 108 -38.9676 109 -40.6934 110 -40.4436
111 -40.3449 112 -40.6043 113 -40.2697 114 -40.0671 115 -40.4872
116 -38.7959 117 -39.0318
E-fermi : -1.3276 XC(G=0): -6.1373 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -2.9780 2.00000
266 -2.9618 2.00000
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276 -2.5596 2.00000
277 -2.4989 2.00000
278 -2.4673 2.00000
279 -2.4235 2.00000
280 -1.4958 1.99967
281 2.5356 -0.00000
282 3.1339 -0.00000
283 3.6335 -0.00000
284 4.0262 0.00000
285 4.3606 0.00000
286 4.4600 0.00000
287 4.4928 0.00000
288 4.5333 0.00000
289 4.6317 0.00000
290 4.8504 0.00000
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292 5.0715 0.00000
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294 5.1918 0.00000
295 5.2385 0.00000
296 5.2965 0.00000
297 5.3663 0.00000
298 5.3907 0.00000
299 5.4635 0.00000
300 5.5085 0.00000
301 5.6222 0.00000
302 5.6623 0.00000
303 5.6692 0.00000
304 5.7558 0.00000
305 5.8578 0.00000
306 5.8896 0.00000
307 5.9906 0.00000
308 6.0109 0.00000
309 6.0807 0.00000
310 6.0951 0.00000
311 6.2133 0.00000
312 6.2245 0.00000
313 6.2402 0.00000
314 6.2706 0.00000
315 6.3324 0.00000
316 6.3463 0.00000
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318 6.4159 0.00000
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320 6.4937 0.00000
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323 6.5987 0.00000
324 6.6366 0.00000
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335 6.9106 0.00000
336 6.9409 0.00000
337 6.9966 0.00000
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339 7.0669 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.412 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.196 0.017 0.075 -0.080 -0.008 -0.033
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0.017 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.021 5.976 0.046 -0.009 -1.965
-0.080 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57828.66972 57631.90646-69276.76703 -12.70271 397.71513 -196.64375
Hartree 67751.33714 67336.95186-56975.79487 26.03267 445.23409 -133.08539
E(xc) -2611.04917 -2609.76997 -2611.24651 0.79395 -0.24095 -0.52866
Local ************************118344.29862 7.14209 -868.85339 295.74756
n-local -800.19935 -794.42128 -782.28002 -10.45933 -4.26840 1.72029
augment 334.99336 332.00138 330.15035 -0.11412 2.09631 1.94141
Kinetic 10527.19086 10478.37873 10448.49954 -2.84650 30.98429 27.90938
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1117767 -23.6644697 -39.5427336 7.8460491 2.6670820 -2.9391560
in kB -12.3246140 -17.0441364 -28.4803232 5.6510513 1.9209435 -2.1169025
external PRESSURE = -19.2830245 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
-----------------------------------------------------------------------------------------------
0.495E+01 0.113E+02 0.738E+02 -.444E+01 -.104E+02 -.737E+02 -.472E+00 -.781E+00 -.171E-01 -.568E-04 -.104E-03 -.168E-03
0.233E+01 0.783E+01 0.232E+03 -.249E+01 -.762E+01 -.231E+03 0.804E-01 -.260E+00 -.310E+00 -.127E-06 -.616E-04 0.207E-03
0.447E+02 0.564E+02 -.456E+03 -.445E+02 -.576E+02 0.456E+03 -.198E+00 0.118E+01 0.123E+00 0.574E-05 -.150E-03 0.419E-03
0.240E+01 -.910E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.146E+01 0.937E-05 0.334E-04 0.121E-03
0.184E+02 -.110E+01 -.760E+02 -.155E+02 0.234E+01 0.767E+02 -.301E+01 -.739E+00 -.134E+01 -.129E-03 -.611E-04 -.310E-03
0.816E+01 0.289E+00 0.375E+03 -.798E+01 -.105E+00 -.376E+03 -.195E+00 -.162E+00 0.288E+00 -.317E-04 -.546E-04 0.404E-03
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0.900E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.913E+03 0.262E+02 0.445E+01 0.204E+02 0.245E-03 -.416E-03 0.652E-04
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.476E+00 -.198E-04 -.947E-04 -.263E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.189E-04 -.256E-04 -.944E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.375E-04 -.574E-04 0.184E-06
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.190E-04 0.746E-04 -.123E-03
-.337E+02 0.385E+02 -.278E+02 0.394E+02 -.414E+02 0.235E+02 -.574E+01 0.292E+01 0.429E+01 0.397E-04 -.555E-04 0.310E-05
0.449E+02 0.548E+02 -.973E+02 -.508E+02 -.595E+02 0.941E+02 0.585E+01 0.467E+01 0.322E+01 -.987E-05 -.487E-04 0.572E-04
0.456E+02 -.775E+02 -.147E+03 -.503E+02 0.841E+02 0.146E+03 0.479E+01 -.673E+01 0.436E+00 -.186E-04 -.113E-03 0.109E-03
-.240E+02 0.757E+02 -.163E+03 0.264E+02 -.836E+02 0.164E+03 -.236E+01 0.782E+01 -.522E+00 -.571E-05 0.368E-04 0.256E-03
0.340E+02 0.215E+01 -.198E+03 -.382E+02 -.518E+01 0.204E+03 0.437E+01 0.310E+01 -.621E+01 -.808E-05 0.824E-05 0.298E-03
-.914E+02 -.251E+01 -.155E+03 0.993E+02 0.289E+01 0.155E+03 -.809E+01 -.295E+00 -.315E+00 -.153E-04 0.515E-05 0.150E-03
-.625E+02 -.243E+02 -.142E+03 0.706E+02 0.246E+02 0.144E+03 -.808E+01 -.351E+00 -.180E+01 -.168E-03 -.269E-06 0.952E-04
0.272E+02 -.565E+02 -.707E+02 -.283E+02 0.597E+02 0.621E+02 0.664E+00 -.297E+01 0.807E+01 -.839E-04 0.121E-04 0.293E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.586E+02 0.965E+02 0.128E-12 0.178E-12 0.421E-11 0.137E+03 0.587E+02 -.965E+02 -.117E-03 0.474E-04 0.268E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.030582 0.117105 0.055611
3.62532 1.19678 7.19420 -0.074048 -0.051139 -0.075709
2.92250 0.84782 14.24263 0.030296 -0.003627 -0.032222
0.96230 3.86229 3.50492 -0.005587 -0.034563 -0.021592
0.89405 3.71081 10.83523 -0.121373 0.494561 -0.649541
3.40850 3.60253 5.35461 -0.014569 0.020481 -0.079084
3.34558 3.36335 12.56443 0.044044 -0.021014 -0.131239
1.23929 6.13935 8.94711 -0.104010 -0.190127 0.231761
3.68274 6.07182 7.18273 -0.028611 -0.001906 0.043069
3.27529 5.75271 14.49488 0.141408 -0.027987 0.009645
1.08982 8.71998 3.43246 -0.001081 -0.011799 -0.036270
0.84398 8.52481 10.85858 0.471068 -0.340508 -0.003137
3.48793 8.48349 5.35145 -0.014625 -0.034237 -0.084244
3.36807 8.15445 12.63588 -0.029890 0.057885 -0.086823
6.07189 1.67656 9.05853 0.021971 -0.036205 -0.213681
8.45604 0.95268 7.21879 0.070271 -0.031339 -0.110210
7.92183 1.20647 14.46273 -0.045302 -0.033756 -0.021316
5.79779 3.58460 3.47826 0.035229 -0.017683 -0.013818
5.83046 4.12716 10.79817 -0.257733 0.858858 -0.167212
8.23616 3.37556 5.37470 0.018535 0.060776 -0.083763
8.16069 3.45501 12.56047 0.028104 0.019596 -0.047839
6.14379 6.60354 9.02142 -0.061892 -0.088705 0.114470
8.51838 5.88055 7.14556 0.062373 0.023266 0.029936
7.99642 6.39019 15.23160 0.231430 0.096273 -0.081011
5.86898 8.46188 3.45629 0.038025 -0.001995 0.005742
5.73321 9.00119 10.85066 0.391857 -0.674556 0.618787
8.33456 8.27454 5.30321 0.004667 0.001540 -0.107995
8.19335 8.35673 12.76237 0.001722 -0.078957 0.011001
9.41551 3.77701 15.25005 0.020953 0.066348 0.000156
5.26576 2.09911 15.19392 0.005575 -0.158348 -0.104901
5.59230 4.97077 16.29120 0.148118 -0.042039 -0.232476
0.68013 0.15666 2.41968 -0.010334 -0.016732 0.016419
0.77674 0.28839 10.27115 -0.085712 -0.046010 0.042584
2.92021 2.35439 6.28671 0.005215 0.005692 0.035722
2.91286 1.80154 12.90976 -0.012522 0.073153 0.033832
1.48725 2.62644 2.51923 0.005923 0.037960 0.009572
1.50449 2.70336 9.72062 -0.033114 -0.184463 -0.094001
4.05737 4.77897 6.27447 0.024053 -0.074606 -0.011097
3.47423 4.24867 13.93179 0.072603 -0.007149 0.132480
4.51547 3.01862 4.31122 0.031218 -0.022449 0.009750
4.35234 3.66185 11.25916 -0.496409 -0.683030 1.217837
2.15280 4.25210 4.55288 -0.039303 0.019818 0.017543
1.91913 3.96513 12.02761 0.046969 0.012473 0.046264
2.58763 0.69299 8.34567 0.019542 -0.006588 -0.012429
1.44500 0.68952 14.90821 -0.000251 0.012532 0.024137
0.11914 1.41836 7.87318 -0.031881 0.019912 -0.015348
8.72432 2.26652 15.43802 -0.018421 -0.026382 0.038621
0.47749 5.07869 2.56876 -0.005445 -0.014765 0.023525
0.67346 5.14452 10.10211 -0.277562 0.159639 -0.460410
2.98699 7.24018 6.28258 -0.013300 0.051012 -0.011045
3.76008 6.70736 13.24870 0.003390 -0.090000 0.084340
1.59822 7.43957 2.49717 0.003569 0.000562 0.018570
1.38621 7.59228 9.65365 -0.057886 0.123644 -0.039388
4.09230 9.67716 6.28416 0.020141 -0.025735 0.023164
3.64837 9.19814 13.84714 -0.012617 0.026281 0.057228
4.62673 7.89546 4.34654 0.014218 0.004210 0.028133
4.26854 8.48829 11.32903 0.229960 -0.016678 -0.117248
2.25809 9.11915 4.50065 -0.018576 0.026494 0.028834
1.81506 8.36335 12.16755 -0.010586 0.025152 -0.005739
2.68258 5.63446 8.39551 0.066096 0.019514 -0.072999
0.26254 6.26723 7.65904 -0.017427 0.058602 -0.085295
9.01951 5.24534 15.92668 -0.037894 -0.024205 0.030815
5.41966 9.63397 2.44706 0.011064 -0.014957 0.009340
5.59094 0.79048 10.34187 0.079316 -0.060326 0.256847
7.94797 1.90773 6.00750 -0.025656 0.022695 0.041422
7.64364 1.97273 13.03836 -0.002899 0.037150 0.024321
6.32127 2.31611 2.53522 -0.016717 0.021727 0.007674
6.40232 3.17232 9.60885 0.086562 -0.058544 0.195681
8.54868 4.34355 6.64167 -0.013953 -0.091086 -0.036079
8.99812 4.18538 13.72673 0.006054 -0.001864 -0.045364
9.48451 3.21744 4.35364 0.051439 -0.033487 -0.000238
9.20524 3.18990 11.41077 1.050025 -0.318015 -1.696569
6.96219 3.95791 4.55639 -0.041870 0.012376 0.013215
6.86728 4.25557 12.05180 0.004485 -0.013690 -0.003411
7.37668 0.95853 8.42851 -0.089242 0.025139 0.082684
6.49588 0.96885 15.25347 -0.042777 0.043820 -0.038445
4.93530 1.82047 7.91530 0.074953 0.014382 0.088587
3.80878 1.45171 15.49268 0.011111 0.048971 -0.027102
5.38295 4.77343 2.47535 -0.004972 -0.002779 -0.007498
5.71103 5.65066 10.26152 -0.199430 0.067410 -0.346205
8.03299 6.78748 5.88898 -0.033365 0.041793 0.000433
8.21667 7.01532 13.71457 0.031542 0.047647 -0.085126
6.36138 7.17899 2.51733 0.011802 0.019309 0.011185
6.30128 8.10329 9.62575 -0.004232 0.131224 -0.042308
8.65088 9.21306 6.59520 0.010716 -0.023203 0.020513
8.62086 9.55037 13.91971 0.088086 0.001426 -0.020760
9.58184 8.14126 4.28272 0.061592 -0.025886 0.014470
9.10970 8.08260 11.38462 -0.681700 0.524603 1.638930
7.06457 8.87128 4.48811 -0.056517 0.041609 -0.003212
6.74324 8.83620 12.16652 -0.023161 0.003073 -0.031447
7.54638 6.06967 8.42733 -0.024520 -0.007056 -0.004809
6.59127 5.58581 15.15081 -0.036099 -0.099226 -0.279162
5.05150 6.64868 7.82851 0.008635 0.023411 -0.045505
4.19287 5.73844 15.88326 -0.036030 0.021045 -0.011149
5.49587 3.34263 16.19147 0.067956 0.003027 -0.056359
5.24898 2.57523 13.60985 0.022447 -0.083210 -0.021180
8.08268 7.57289 16.36426 -0.116010 -0.052133 -0.008261
1.19637 3.56707 15.75445 0.035040 0.002017 0.003213
1.79203 6.33077 14.84335 -0.015038 -0.087460 0.160065
6.28277 5.21948 17.77006 0.011734 0.243992 -0.062565
3.92884 6.07714 18.51887 -0.209395 0.065591 0.985668
0.98784 1.10046 2.51593 0.003552 -0.014414 -0.013327
1.92887 2.91052 1.70251 0.007715 -0.014682 -0.005749
0.91756 5.97300 2.56970 0.009910 0.008360 -0.011270
2.02938 7.68826 1.66312 0.000477 -0.016709 0.005573
5.75480 0.82636 2.53414 0.003920 -0.012851 -0.027761
6.69750 2.58163 1.68004 0.000204 -0.010610 0.001925
5.75744 5.69562 2.54052 0.013171 0.015250 -0.011293
6.75099 7.43171 1.66419 0.004853 -0.020560 0.005478
5.99140 2.19329 13.08583 -0.059327 0.035048 -0.011442
0.75716 0.12936 14.49911 -0.020534 -0.025082 -0.019687
7.50933 8.35431 16.28257 0.041276 -0.073839 -0.038709
1.45719 2.62561 15.80275 0.057526 -0.045813 0.014303
1.29123 5.94327 15.58650 0.113054 0.062837 0.020388
7.26079 5.25126 17.77102 -0.211252 0.076764 -0.024689
4.88278 6.13441 18.70855 -0.000428 -0.114129 0.253167
3.88574 6.41374 17.61898 -0.416256 0.285855 -0.548863
-----------------------------------------------------------------------------------
total drift: 0.038269 0.076046 0.058266
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7206607899 eV
energy without entropy= -846.7322566308 energy(sigma->0) = -846.72452607
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.964 0.489 2.075
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 0.623 0.985 0.516 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.556 2.222
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.947 0.471 2.038
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.625 0.961 0.478 2.063
30 0.628 0.977 0.494 2.100
31 0.621 0.959 0.482 2.062
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 1.237 2.976 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.005 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.987 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 3.000 0.005 4.237
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 1.242 2.948 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.221
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 2.975 0.005 4.209
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 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.990 0.007 4.236
93 1.231 3.007 0.005 4.242
94 1.236 2.973 0.006 4.214
95 1.233 2.996 0.005 4.234
96 1.245 2.983 0.010 4.237
97 1.243 2.954 0.011 4.208
98 1.246 2.960 0.011 4.216
99 1.243 2.961 0.010 4.214
100 1.243 2.957 0.010 4.210
101 1.251 2.948 0.016 4.215
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 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.155
114 0.149 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.155 0.006 0.000 0.162
117 0.160 0.006 0.000 0.167
--------------------------------------------------
tot 108.13 239.33 16.12 363.59
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): 1076.748
User time (sec): 888.469
System time (sec): 188.279
Elapsed time (sec): 1077.199
Maximum memory used (kb): 945804.
Average memory used (kb): N/A
Minor page faults: 294649
Major page faults: 0
Voluntary context switches: 22449