./neb0_image04_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 22:38:24
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 0.838 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 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.510 0.695- 95 1.64 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 0.203 0.557- 17 1.64 21 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 0.924 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 0.677 0.573 0.646- 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 1.64
96 0.538 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 0.537 0.758- 115 0.98 31 1.65
101 0.403 0.623 0.791- 117 0.97 116 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 0.270 0.675- 98 0.98
114 0.133 0.610 0.665- 99 0.98
115 0.745 0.539 0.758- 100 0.98
116 0.501 0.630 0.799- 101 0.97
117 0.397 0.659 0.752- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.299858950 0.086997890 0.607885020
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343365700 0.345165210 0.536335090
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.336306310 0.590366340 0.618711400
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345639670 0.836812170 0.539349150
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813036680 0.123844390 0.617348830
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837542350 0.354664450 0.536152990
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820808060 0.655745780 0.650110540
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840893940 0.857694780 0.544743010
0.966334710 0.387547240 0.650937360
0.540346100 0.215371060 0.648481970
0.573969330 0.510260740 0.695204500
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.298773860 0.184887290 0.551012580
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356538890 0.435968090 0.594717580
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196981230 0.406917740 0.513398360
0.265553040 0.071117070 0.356231120
0.148281340 0.070679840 0.636314180
0.012226590 0.145558030 0.336063180
0.895243140 0.232665620 0.658985510
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385857800 0.688310840 0.565504500
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374309740 0.943913430 0.591070190
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186254500 0.858186390 0.519369010
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925670660 0.538155630 0.679863630
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784391210 0.202552810 0.556574920
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.923522550 0.429574240 0.585928640
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704770760 0.436732040 0.514429160
0.757023620 0.098367930 0.359767150
0.666677390 0.099377590 0.651087710
0.506479600 0.186823210 0.337860890
0.390711580 0.149167730 0.661270540
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.843393020 0.719956720 0.585347630
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884711390 0.980132810 0.594160950
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.692006640 0.906757130 0.519314780
0.774439330 0.622893030 0.359716800
0.676606240 0.573072020 0.646438440
0.518404930 0.682313640 0.334156250
0.430464770 0.589007560 0.677895050
0.564247720 0.343044430 0.691071560
0.538430100 0.264117530 0.580816530
0.829355590 0.777020190 0.698515380
0.122821690 0.366097250 0.672461120
0.184126780 0.649672880 0.633707380
0.644518620 0.536929090 0.758389680
0.403047390 0.622543310 0.790839210
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
0.614787920 0.225028300 0.558526170
0.077579890 0.013243590 0.618888530
0.770739540 0.857353880 0.694990350
0.149591040 0.269507310 0.674530040
0.133103480 0.609881380 0.665476350
0.744897160 0.539219960 0.758311170
0.500688810 0.630117240 0.798661390
0.397431230 0.658718100 0.752358940
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
0.29985895 0.08699789 0.60788502
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34336570 0.34516521 0.53633509
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33630631 0.59036634 0.61871140
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34563967 0.83681217 0.53934915
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81303668 0.12384439 0.61734883
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83754235 0.35466445 0.53615299
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82080806 0.65574578 0.65011054
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84089394 0.85769478 0.54474301
0.96633471 0.38754724 0.65093736
0.54034610 0.21537106 0.64848197
0.57396933 0.51026074 0.69520450
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29877386 0.18488729 0.55101258
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35653889 0.43596809 0.59471758
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19698123 0.40691774 0.51339836
0.26555304 0.07111707 0.35623112
0.14828134 0.07067984 0.63631418
0.01222659 0.14555803 0.33606318
0.89524314 0.23266562 0.65898551
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38585780 0.68831084 0.56550450
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37430974 0.94391343 0.59107019
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18625450 0.85818639 0.51936901
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92567066 0.53815563 0.67986363
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78439121 0.20255281 0.55657492
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92352255 0.42957424 0.58592864
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70477076 0.43673204 0.51442916
0.75702362 0.09836793 0.35976715
0.66667739 0.09937759 0.65108771
0.50647960 0.18682321 0.33786089
0.39071158 0.14916773 0.66127054
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84339302 0.71995672 0.58534763
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88471139 0.98013281 0.59416095
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69200664 0.90675713 0.51931478
0.77443933 0.62289303 0.35971680
0.67660624 0.57307202 0.64643844
0.51840493 0.68231364 0.33415625
0.43046477 0.58900756 0.67789505
0.56424772 0.34304443 0.69107156
0.53843010 0.26411753 0.58081653
0.82935559 0.77702019 0.69851538
0.12282169 0.36609725 0.67246112
0.18412678 0.64967288 0.63370738
0.64451862 0.53692909 0.75838968
0.40304739 0.62254331 0.79083921
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
0.61478792 0.22502830 0.55852617
0.07757989 0.01324359 0.61888853
0.77073954 0.85735388 0.69499035
0.14959104 0.26950731 0.67453004
0.13310348 0.60988138 0.66547635
0.74489716 0.53921996 0.75831117
0.50068881 0.63011724 0.79866139
0.39743123 0.65871810 0.75235894
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92192156 0.84773528 14.24133573
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34586526 3.36340026 12.56508686
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27707630 5.75271853 14.49497269
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36802355 8.15416556 12.63569929
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92248958 1.20677937 14.46305084
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16128067 3.45596389 12.56082068
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99821640 6.38979672 15.23058170
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19393964 8.35765240 12.76206492
9.41627464 3.77638432 15.24995217
5.26530531 2.09864453 15.19242808
5.59294082 4.97214393 16.28702856
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.91134810 1.80160092 12.90894640
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47422904 4.24821258 13.93285315
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91944814 3.96513667 12.02773249
2.58763380 0.69298749 8.34566869
1.44490083 0.68872698 14.90736499
0.11913981 1.41836402 7.87318064
8.72353563 2.26716825 15.43850165
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75992188 6.70712108 13.24845846
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64739389 9.19779451 13.84740327
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81492345 8.36244280 12.16761097
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.02003113 5.24396067 15.92762757
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64335896 1.97373940 13.03925912
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.99909925 4.18590886 13.72694868
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86751181 4.25565675 12.05188174
7.37668040 0.95852859 8.42850966
6.49631782 0.96836704 15.25347452
4.93529930 1.82046514 7.91529682
3.80721866 1.45353809 15.49203460
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.21829147 7.01548867 13.71333696
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62091089 9.55072774 13.91981261
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74313414 8.83573164 12.16634049
7.54638465 6.06966901 8.42733008
6.59306772 5.58419715 15.14455291
5.05150353 6.64868245 7.82850569
4.19458647 5.73947815 15.88150830
5.49821034 3.34273470 16.19020336
5.24663519 2.57364573 13.60718380
8.08150626 7.57153338 16.36459480
1.19681385 3.56736876 15.75420393
1.79419026 6.33062044 14.84629371
6.28039568 5.23200887 17.76731074
3.92742274 6.06626123 18.52752794
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
5.99069022 2.19274776 13.08497238
0.75596327 0.12904978 14.49912244
7.51033271 8.35433056 16.28201152
1.45766296 2.62616547 15.80267393
1.29700290 5.94287933 15.59056698
7.25851629 5.25433184 17.76547143
4.87887199 6.14006402 18.71078347
3.87269708 6.41875996 17.62602449
--------------------------------------------------------------------------------------------------------
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) : 0.4237533E+04 (-0.2386721E+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 = 46188.78528971
-Hartree energ DENC = -76292.30401825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17728696
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00695900
eigenvalues EBANDS = -1932.17898891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.53252691 eV
energy without entropy = 4237.53948591 energy(sigma->0) = 4237.53484658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666405E+04 (-0.4569723E+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 = 46188.78528971
-Hartree energ DENC = -76292.30401825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17728696
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02208316
eigenvalues EBANDS = -6598.61352182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.87296384 eV
energy without entropy = -428.89504700 energy(sigma->0) = -428.88032489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140294E+03 (-0.5117900E+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 = 46188.78528971
-Hartree energ DENC = -76292.30401825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17728696
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01315938
eigenvalues EBANDS = -7112.63399811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.90236391 eV
energy without entropy = -942.91552329 energy(sigma->0) = -942.90675037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231195E+02 (-0.1226576E+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 = 46188.78528971
-Hartree energ DENC = -76292.30401825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17728696
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01309371
eigenvalues EBANDS = -7124.94588155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21431302 eV
energy without entropy = -955.22740673 energy(sigma->0) = -955.21867759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4054485E+00 (-0.4049128E+00)
number of electron 559.9999846 magnetization
augmentation part 51.8892566 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01
rms(prec ) = 0.84367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -76292.30401825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17728696
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01303982
eigenvalues EBANDS = -7125.35127620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.61976156 eV
energy without entropy = -955.63280138 energy(sigma->0) = -955.62410817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080612E+03 (-0.4704570E+02)
number of electron 559.9999875 magnetization
augmentation part 42.2500120 magnetization
Broyden mixing:
rms(total) = 0.37640E+01 rms(broyden)= 0.37617E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -77596.85317094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09025810
PAW double counting = 45912.88568064 -45516.24987143
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5772.94546471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.55851178 eV
energy without entropy = -847.57010764 energy(sigma->0) = -847.56237707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4594027E+00 (-0.1445321E+01)
number of electron 559.9999876 magnetization
augmentation part 41.5686134 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 = 46188.78528971
-Hartree energ DENC = -77805.61876854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.25295908
PAW double counting = 65588.12312634 -65191.16188148
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5575.20860100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09910906 eV
energy without entropy = -847.11070489 energy(sigma->0) = -847.10297434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3325384E+00 (-0.9651157E-01)
number of electron 559.9999876 magnetization
augmentation part 41.7811469 magnetization
Broyden mixing:
rms(total) = 0.59416E+00 rms(broyden)= 0.59414E+00
rms(prec ) = 0.61145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
1.0862 1.0862 2.5007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -77902.76227605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.20096028
PAW double counting = 75597.85395005 -75200.95118923
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5481.62207227
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76657067 eV
energy without entropy = -846.77816651 energy(sigma->0) = -846.77043595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4860568E-01 (-0.4073581E-01)
number of electron 559.9999876 magnetization
augmentation part 41.7063565 magnetization
Broyden mixing:
rms(total) = 0.85342E-01 rms(broyden)= 0.85296E-01
rms(prec ) = 0.96059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
2.5205 1.0377 1.0377 1.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78027.87121045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11607114
PAW double counting = 83451.91747663 -83055.58298190
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.81137695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71796500 eV
energy without entropy = -846.72956083 energy(sigma->0) = -846.72183028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5254010E-02 (-0.7360078E-02)
number of electron 559.9999876 magnetization
augmentation part 41.6628293 magnetization
Broyden mixing:
rms(total) = 0.59436E-01 rms(broyden)= 0.59406E-01
rms(prec ) = 0.67731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
2.5545 1.6571 1.0264 1.0264 0.6450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78051.55826972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66891612
PAW double counting = 83017.53045314 -82621.15938843
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.71898667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72321901 eV
energy without entropy = -846.73481484 energy(sigma->0) = -846.72708429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7783202E-03 (-0.6656141E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6766877 magnetization
Broyden mixing:
rms(total) = 0.34063E-01 rms(broyden)= 0.34059E-01
rms(prec ) = 0.42987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.5037 2.2289 1.0342 1.0342 1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78062.38277678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77204244
PAW double counting = 82812.77994447 -82416.32821239
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.07749496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72244069 eV
energy without entropy = -846.73403652 energy(sigma->0) = -846.72630597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3765397E-03 (-0.7127031E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6767845 magnetization
Broyden mixing:
rms(total) = 0.11916E-01 rms(broyden)= 0.11904E-01
rms(prec ) = 0.21138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.9310 2.5230 1.1442 1.1442 0.9022 0.9175 0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78079.99228179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91656362
PAW double counting = 82488.51112480 -82091.99380681
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.67847358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72281723 eV
energy without entropy = -846.73441306 energy(sigma->0) = -846.72668251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2853655E-02 (-0.4412200E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6822177 magnetization
Broyden mixing:
rms(total) = 0.13682E-01 rms(broyden)= 0.13676E-01
rms(prec ) = 0.17895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
3.1198 2.5437 1.1436 1.1436 1.1415 1.1415 0.8891 0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78093.08722470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98747430
PAW double counting = 82385.69603024 -81989.12828701
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.70772025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72567088 eV
energy without entropy = -846.73726672 energy(sigma->0) = -846.72953616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3931531E-02 (-0.3112012E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6817954 magnetization
Broyden mixing:
rms(total) = 0.96790E-02 rms(broyden)= 0.96702E-02
rms(prec ) = 0.12560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
3.4533 2.4601 2.1009 1.1274 1.1274 1.0339 0.9124 1.0066 1.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78100.86556139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01515076
PAW double counting = 82433.00739356 -82036.43758531
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5289.96305657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72960241 eV
energy without entropy = -846.74119825 energy(sigma->0) = -846.73346769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4530989E-02 (-0.1134253E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6797734 magnetization
Broyden mixing:
rms(total) = 0.34997E-02 rms(broyden)= 0.34937E-02
rms(prec ) = 0.55326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7014
4.7550 2.7495 2.4893 1.0778 1.0778 1.0761 1.0761 0.9102 0.9102 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78109.39205308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05092095
PAW double counting = 82528.24072040 -82131.67798648
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.46979174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73413340 eV
energy without entropy = -846.74572924 energy(sigma->0) = -846.73799868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2365768E-02 (-0.4470171E-04)
number of electron 559.9999876 magnetization
augmentation part 41.6783852 magnetization
Broyden mixing:
rms(total) = 0.36723E-02 rms(broyden)= 0.36709E-02
rms(prec ) = 0.44007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
5.3505 2.8204 2.4808 1.0317 1.0317 1.2432 1.0381 1.0381 1.0906 0.9016
0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78114.10757389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05779450
PAW double counting = 82549.86688512 -82153.30853491
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.75912654
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73649917 eV
energy without entropy = -846.74809501 energy(sigma->0) = -846.74036445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1202063E-02 (-0.2206644E-04)
number of electron 559.9999876 magnetization
augmentation part 41.6784137 magnetization
Broyden mixing:
rms(total) = 0.25063E-02 rms(broyden)= 0.25045E-02
rms(prec ) = 0.29825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
5.6597 2.8130 2.4517 1.4085 1.0052 1.0052 1.2347 1.2347 1.0511 1.0511
0.8581 0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78115.48931033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05325620
PAW double counting = 82534.90100712 -82138.34383222
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.37287855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73770123 eV
energy without entropy = -846.74929707 energy(sigma->0) = -846.74156651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.7036449E-03 (-0.2952242E-05)
number of electron 559.9999876 magnetization
augmentation part 41.6786969 magnetization
Broyden mixing:
rms(total) = 0.14116E-02 rms(broyden)= 0.14114E-02
rms(prec ) = 0.17882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8660
6.8315 3.1707 2.5723 2.4629 0.9761 0.9761 1.1913 1.1913 1.0466 1.0466
0.8978 0.9478 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78116.15217041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04970500
PAW double counting = 82522.95857142 -82126.40168400
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.70688343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73840488 eV
energy without entropy = -846.75000072 energy(sigma->0) = -846.74227016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5780835E-03 (-0.4211413E-05)
number of electron 559.9999876 magnetization
augmentation part 41.6790610 magnetization
Broyden mixing:
rms(total) = 0.71232E-03 rms(broyden)= 0.71155E-03
rms(prec ) = 0.86604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
7.1562 3.4610 2.6105 2.4864 0.9953 0.9953 1.2023 1.2023 1.0165 1.0165
0.8665 0.8665 1.0857 1.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78116.90296463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04743619
PAW double counting = 82517.49788056 -82120.94179497
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.95359665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73898296 eV
energy without entropy = -846.75057880 energy(sigma->0) = -846.74284824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1048091E-03 (-0.3110116E-05)
number of electron 559.9999876 magnetization
augmentation part 41.6787737 magnetization
Broyden mixing:
rms(total) = 0.68215E-03 rms(broyden)= 0.68110E-03
rms(prec ) = 0.75832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8293
7.4177 3.6422 2.7982 2.4796 1.2683 1.2683 0.9875 0.9875 1.2224 0.9255
0.9255 1.0107 1.0107 0.8413 0.6551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78117.05350556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04988841
PAW double counting = 82518.76923240 -82122.21334156
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.80541800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73908777 eV
energy without entropy = -846.75068361 energy(sigma->0) = -846.74295305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4329171E-04 (-0.3486684E-06)
number of electron 559.9999876 magnetization
augmentation part 41.6788909 magnetization
Broyden mixing:
rms(total) = 0.60634E-03 rms(broyden)= 0.60630E-03
rms(prec ) = 0.65221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8483
7.5409 3.8781 2.8370 2.4605 1.8635 0.9784 0.9784 1.1999 1.1999 0.9616
0.9616 1.0598 1.0598 0.8628 0.8657 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78117.10599123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05010115
PAW double counting = 82518.35448421 -82121.79747068
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.75431105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73913106 eV
energy without entropy = -846.75072690 energy(sigma->0) = -846.74299634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2167422E-04 (-0.2422650E-06)
number of electron 559.9999876 magnetization
augmentation part 41.6789428 magnetization
Broyden mixing:
rms(total) = 0.27552E-03 rms(broyden)= 0.27541E-03
rms(prec ) = 0.30519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9031
7.7883 4.6956 2.9339 2.5074 2.2621 0.9920 0.9920 1.2178 1.2178 0.9539
0.9539 1.0346 1.0346 1.0398 1.0398 0.8446 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78117.14319478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05058919
PAW double counting = 82520.78814512 -82124.23042562
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.71832318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73915274 eV
energy without entropy = -846.75074858 energy(sigma->0) = -846.74301802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.6787232E-05 (-0.1735796E-06)
number of electron 559.9999876 magnetization
augmentation part 41.6789428 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.78528971
-Hartree energ DENC = -78117.18385882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05119159
PAW double counting = 82521.25347308 -82124.69559386
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.67842805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73915952 eV
energy without entropy = -846.75075536 energy(sigma->0) = -846.74302480
--------------------------------------------------------------------------------------------------------
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 -90.3081 2 -90.2931 3 -90.2409 4 -89.9487 5 -90.0458
6 -90.2140 7 -90.4152 8 -90.1656 9 -90.2316 10 -90.2250
11 -89.9241 12 -90.4389 13 -90.2026 14 -90.3270 15 -90.4464
16 -90.2752 17 -91.2004 18 -89.9625 19 -90.3811 20 -90.1857
21 -90.4759 22 -90.2292 23 -90.1623 24 -90.6515 25 -89.9447
26 -90.5773 27 -90.1809 28 -91.2049 29 -90.7870 30 -90.6585
31 -90.5867 32 -75.4406 33 -76.3390 34 -76.1446 35 -76.0219
36 -76.4507 37 -76.1070 38 -76.1352 39 -75.9337 40 -76.0550
41 -76.2154 42 -76.0636 43 -75.7121 44 -76.1894 45 -76.3377
46 -76.1936 47 -76.7924 48 -75.4652 49 -75.9680 50 -76.0947
51 -76.1776 52 -76.4229 53 -76.1751 54 -76.1530 55 -76.2083
56 -76.0446 57 -76.3175 58 -76.0455 59 -76.3382 60 -76.1072
61 -76.0598 62 -76.5251 63 -75.4706 64 -76.5028 65 -76.1274
66 -76.9453 67 -76.5032 68 -76.4161 69 -76.1087 70 -76.6196
71 -76.0661 72 -76.3547 73 -76.0501 74 -76.5298 75 -76.2653
76 -76.7760 77 -76.2814 78 -76.3806 79 -75.4905 80 -76.0928
81 -76.0813 82 -76.5038 83 -76.4893 84 -76.2324 85 -76.1540
86 -76.9579 87 -76.0437 88 -76.5300 89 -76.0344 90 -76.4801
91 -76.1676 92 -76.2320 93 -76.1778 94 -76.3381 95 -76.5698
96 -76.5519 97 -76.3532 98 -76.3774 99 -76.0261 100 -76.3101
101 -74.7949 102 -38.9275 103 -40.6596 104 -38.9617 105 -40.6203
106 -38.9414 107 -40.7073 108 -38.9667 109 -40.6925 110 -40.4494
111 -40.3445 112 -40.6060 113 -40.2750 114 -40.0785 115 -40.4746
116 -38.8236 117 -38.9326
E-fermi : -1.3199 XC(G=0): -6.1375 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.1992 2.00000
255 -3.1771 2.00000
256 -3.1384 2.00000
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258 -3.1208 2.00000
259 -3.0828 2.00000
260 -3.0738 2.00000
261 -3.0511 2.00000
262 -3.0451 2.00000
263 -3.0243 2.00000
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265 -2.9786 2.00000
266 -2.9618 2.00000
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269 -2.8623 2.00000
270 -2.8334 2.00000
271 -2.8008 2.00000
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273 -2.7031 2.00000
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276 -2.5589 2.00000
277 -2.4983 2.00000
278 -2.4672 2.00000
279 -2.4229 2.00000
280 -1.4881 1.99964
281 2.5350 -0.00000
282 3.1346 -0.00000
283 3.6345 -0.00000
284 4.0281 0.00000
285 4.3626 0.00000
286 4.4611 0.00000
287 4.4939 0.00000
288 4.5331 0.00000
289 4.6319 0.00000
290 4.8505 0.00000
291 4.8864 0.00000
292 5.0771 0.00000
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295 5.2388 0.00000
296 5.2963 0.00000
297 5.3667 0.00000
298 5.3909 0.00000
299 5.4631 0.00000
300 5.5088 0.00000
301 5.6206 0.00000
302 5.6619 0.00000
303 5.6640 0.00000
304 5.7564 0.00000
305 5.8575 0.00000
306 5.8911 0.00000
307 5.9914 0.00000
308 6.0101 0.00000
309 6.0811 0.00000
310 6.0943 0.00000
311 6.2128 0.00000
312 6.2241 0.00000
313 6.2394 0.00000
314 6.2706 0.00000
315 6.3326 0.00000
316 6.3455 0.00000
317 6.3691 0.00000
318 6.4166 0.00000
319 6.4304 0.00000
320 6.4946 0.00000
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322 6.5743 0.00000
323 6.5977 0.00000
324 6.6366 0.00000
325 6.6423 0.00000
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335 6.9104 0.00000
336 6.9409 0.00000
337 6.9960 0.00000
338 7.0326 0.00000
339 7.0640 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 -0.000 -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
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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 57837.60144 57636.57837-69285.58316 -11.13736 397.71409 -197.77610
Hartree 67759.06314 67340.54964-56982.32641 27.26385 445.14908 -134.48733
E(xc) -2611.01654 -2609.73286 -2611.22027 0.79746 -0.24629 -0.52806
Local ************************118358.99293 4.43464 -868.87952 298.44978
n-local -800.17604 -794.38509 -782.15988 -10.48149 -4.25037 1.74105
augment 334.97867 331.96452 330.15949 -0.12088 2.10277 1.93001
Kinetic 10527.16468 10477.87940 10448.57037 -2.95072 31.10194 27.72734
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9196552 -23.7989379 -39.9697313 7.8055126 2.6917052 -2.9433051
in kB -12.1862401 -17.1409859 -28.7878647 5.6218551 1.9386781 -2.1198908
external PRESSURE = -19.3716969 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
-----------------------------------------------------------------------------------------------
0.496E+01 0.113E+02 0.738E+02 -.445E+01 -.104E+02 -.738E+02 -.472E+00 -.782E+00 -.161E-01 -.521E-04 -.980E-04 -.174E-03
0.233E+01 0.783E+01 0.232E+03 -.249E+01 -.762E+01 -.231E+03 0.801E-01 -.260E+00 -.309E+00 -.306E-05 -.625E-04 0.208E-03
0.445E+02 0.564E+02 -.456E+03 -.443E+02 -.576E+02 0.456E+03 -.174E+00 0.120E+01 0.155E+00 0.972E-05 -.142E-03 0.397E-03
0.240E+01 -.909E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.146E+01 0.116E-04 0.337E-04 0.140E-03
0.184E+02 -.112E+01 -.761E+02 -.155E+02 0.235E+01 0.768E+02 -.299E+01 -.736E+00 -.133E+01 -.124E-03 -.587E-04 -.318E-03
0.816E+01 0.290E+00 0.375E+03 -.798E+01 -.106E+00 -.376E+03 -.195E+00 -.162E+00 0.288E+00 -.331E-04 -.536E-04 0.414E-03
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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 -.177E-04 -.911E-04 -.219E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.207E-04 -.261E-04 -.939E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.350E-04 -.517E-04 0.466E-05
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.206E-04 0.748E-04 -.122E-03
-.339E+02 0.385E+02 -.279E+02 0.396E+02 -.414E+02 0.236E+02 -.576E+01 0.291E+01 0.428E+01 0.380E-04 -.529E-04 0.199E-05
0.450E+02 0.548E+02 -.975E+02 -.508E+02 -.595E+02 0.942E+02 0.585E+01 0.466E+01 0.321E+01 -.200E-04 -.559E-04 0.477E-04
0.454E+02 -.776E+02 -.146E+03 -.501E+02 0.843E+02 0.146E+03 0.477E+01 -.675E+01 0.443E+00 -.327E-04 -.973E-04 0.105E-03
-.240E+02 0.758E+02 -.163E+03 0.264E+02 -.836E+02 0.164E+03 -.236E+01 0.783E+01 -.524E+00 -.341E-05 0.304E-04 0.257E-03
0.340E+02 0.225E+01 -.198E+03 -.382E+02 -.532E+01 0.204E+03 0.436E+01 0.312E+01 -.624E+01 -.117E-04 0.299E-05 0.306E-03
-.914E+02 -.178E+01 -.154E+03 0.993E+02 0.208E+01 0.155E+03 -.810E+01 -.222E+00 -.292E+00 -.111E-04 0.310E-05 0.152E-03
-.628E+02 -.257E+02 -.142E+03 0.711E+02 0.261E+02 0.144E+03 -.816E+01 -.494E+00 -.176E+01 -.165E-03 -.436E-05 0.981E-04
0.280E+02 -.570E+02 -.715E+02 -.292E+02 0.601E+02 0.635E+02 0.742E+00 -.299E+01 0.780E+01 -.843E-04 0.980E-05 0.288E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.591E+02 0.967E+02 0.167E-12 -.497E-13 0.291E-11 0.138E+03 0.592E+02 -.966E+02 -.135E-03 -.978E-05 0.268E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.031429 0.118517 0.054370
3.62532 1.19678 7.19420 -0.073848 -0.051049 -0.076400
2.92192 0.84774 14.24134 0.026043 0.007398 -0.014380
0.96230 3.86229 3.50492 -0.005495 -0.034548 -0.022219
0.89405 3.71081 10.83523 -0.109697 0.496155 -0.641482
3.40850 3.60253 5.35461 -0.014475 0.020511 -0.079671
3.34587 3.36340 12.56509 0.044772 -0.028207 -0.145879
1.23929 6.13935 8.94711 -0.103643 -0.190484 0.231003
3.68274 6.07182 7.18273 -0.028498 -0.002083 0.042581
3.27708 5.75272 14.49497 0.106200 -0.022289 -0.006934
1.08982 8.71998 3.43246 -0.000984 -0.011911 -0.036793
0.84398 8.52481 10.85858 0.472053 -0.343230 -0.005806
3.48793 8.48349 5.35145 -0.014551 -0.034350 -0.084819
3.36802 8.15417 12.63570 -0.031024 0.059196 -0.085393
6.07189 1.67656 9.05853 0.022071 -0.035274 -0.214281
8.45604 0.95268 7.21879 0.070098 -0.031462 -0.110994
7.92249 1.20678 14.46305 -0.065874 -0.030338 -0.025680
5.79779 3.58460 3.47826 0.035273 -0.017612 -0.014508
5.83046 4.12716 10.79817 -0.254479 0.858764 -0.162510
8.23616 3.37556 5.37470 0.018577 0.060881 -0.084394
8.16128 3.45596 12.56082 0.017324 0.007692 -0.049103
6.14379 6.60354 9.02142 -0.061748 -0.089148 0.114370
8.51838 5.88055 7.14556 0.062240 0.023107 0.029452
7.99822 6.38980 15.23058 0.211521 0.077813 -0.087582
5.86898 8.46188 3.45629 0.038114 -0.002155 0.005174
5.73321 9.00119 10.85066 0.393014 -0.674955 0.614933
8.33456 8.27454 5.30321 0.004695 0.001454 -0.108614
8.19394 8.35765 12.76206 -0.011467 -0.095045 0.012931
9.41627 3.77638 15.24995 0.009337 0.087615 0.009075
5.26531 2.09864 15.19243 0.014992 -0.139578 -0.090390
5.59294 4.97214 16.28703 0.192245 -0.040387 -0.175403
0.68013 0.15666 2.41968 -0.010268 -0.016863 0.016563
0.77674 0.28839 10.27115 -0.085151 -0.047447 0.044916
2.92021 2.35439 6.28671 0.005274 0.005410 0.036066
2.91135 1.80160 12.90895 -0.011433 0.070680 0.033346
1.48725 2.62644 2.51923 0.005963 0.037951 0.009785
1.50449 2.70336 9.72062 -0.033759 -0.184746 -0.093961
4.05737 4.77897 6.27447 0.024120 -0.074528 -0.010835
3.47423 4.24821 13.93285 0.075378 -0.010424 0.125247
4.51547 3.01862 4.31122 0.031130 -0.022543 0.010079
4.35234 3.66185 11.25916 -0.497523 -0.680559 1.220956
2.15280 4.25210 4.55288 -0.039089 0.019737 0.017857
1.91945 3.96514 12.02773 0.041176 0.015618 0.041269
2.58763 0.69299 8.34567 0.019245 -0.006837 -0.011906
1.44490 0.68873 14.90736 -0.014888 0.011083 0.026211
0.11914 1.41836 7.87318 -0.031581 0.019665 -0.014778
8.72354 2.26717 15.43850 -0.007241 -0.031949 0.042181
0.47749 5.07869 2.56876 -0.005373 -0.014883 0.023785
0.67346 5.14452 10.10211 -0.277689 0.159321 -0.459764
2.98699 7.24018 6.28258 -0.013244 0.050886 -0.010786
3.75992 6.70712 13.24846 0.008157 -0.088004 0.076205
1.59822 7.43957 2.49717 0.003615 0.000660 0.018766
1.38621 7.59228 9.65365 -0.058110 0.124209 -0.039504
4.09230 9.67716 6.28416 0.020199 -0.025630 0.023492
3.64739 9.19779 13.84740 -0.002092 0.020377 0.051106
4.62673 7.89546 4.34654 0.014148 0.004185 0.028424
4.26854 8.48829 11.32903 0.227993 -0.015980 -0.115563
2.25809 9.11915 4.50065 -0.018376 0.026452 0.029124
1.81492 8.36244 12.16761 -0.011805 0.027742 -0.007989
2.68258 5.63446 8.39551 0.065916 0.019585 -0.072716
0.26254 6.26723 7.65904 -0.017186 0.058600 -0.084933
9.02003 5.24396 15.92763 -0.052944 -0.003611 0.025503
5.41966 9.63397 2.44706 0.011116 -0.015071 0.009496
5.59094 0.79048 10.34187 0.079208 -0.061176 0.257822
7.94797 1.90773 6.00750 -0.025526 0.022430 0.041806
7.64336 1.97374 13.03926 0.001809 0.041242 0.023565
6.32127 2.31611 2.53522 -0.016661 0.021696 0.007888
6.40232 3.17232 9.60885 0.086840 -0.058807 0.195641
8.54868 4.34355 6.64167 -0.013832 -0.091023 -0.035806
8.99910 4.18591 13.72695 0.008170 -0.004454 -0.051649
9.48451 3.21744 4.35364 0.051345 -0.033604 0.000085
9.20524 3.18990 11.41077 1.049975 -0.318266 -1.694142
6.96219 3.95791 4.55639 -0.041609 0.012283 0.013557
6.86751 4.25566 12.05188 0.000470 -0.011623 -0.007267
7.37668 0.95853 8.42851 -0.089228 0.024994 0.083056
6.49632 0.96837 15.25347 -0.062718 0.056654 -0.046977
4.93530 1.82047 7.91530 0.075135 0.014164 0.088875
3.80722 1.45354 15.49203 0.020996 0.041034 -0.038840
5.38295 4.77343 2.47535 -0.004864 -0.002944 -0.007192
5.71103 5.65066 10.26152 -0.199163 0.067738 -0.346292
8.03299 6.78748 5.88898 -0.033250 0.041659 0.000676
8.21829 7.01549 13.71334 0.037427 0.053238 -0.072969
6.36138 7.17899 2.51733 0.011856 0.019425 0.011409
6.30128 8.10329 9.62575 -0.004827 0.131486 -0.042647
8.65088 9.21306 6.59520 0.010835 -0.023060 0.020891
8.62091 9.55073 13.91981 0.093788 0.002225 -0.021638
9.58184 8.14126 4.28272 0.061521 -0.025942 0.014765
9.10970 8.08260 11.38462 -0.674877 0.530835 1.629156
7.06457 8.87128 4.48811 -0.056285 0.041574 -0.002905
6.74313 8.83573 12.16634 -0.015897 0.007231 -0.025308
7.54638 6.06967 8.42733 -0.024416 -0.007023 -0.004655
6.59307 5.58420 15.14455 -0.042204 -0.104612 -0.248762
5.05150 6.64868 7.82851 0.008747 0.023443 -0.045325
4.19459 5.73948 15.88151 -0.048256 0.038476 0.011241
5.49821 3.34273 16.19020 0.068982 0.017335 -0.064528
5.24664 2.57365 13.60718 0.027403 -0.092023 0.006939
8.08151 7.57153 16.36459 -0.106276 -0.057604 -0.016062
1.19681 3.56737 15.75420 0.044406 -0.001054 0.005323
1.79419 6.33062 14.84629 0.006534 -0.072437 0.128229
6.28040 5.23201 17.76731 -0.000577 0.212345 -0.127053
3.92742 6.06626 18.52753 -0.366730 0.202152 0.573249
0.98784 1.10046 2.51593 0.003636 -0.014390 -0.013366
1.92887 2.91052 1.70251 0.007793 -0.014693 -0.005853
0.91756 5.97300 2.56970 0.009979 0.008275 -0.011344
2.02938 7.68826 1.66312 0.000554 -0.016828 0.005515
5.75480 0.82636 2.53414 0.004003 -0.012832 -0.027802
6.69750 2.58163 1.68004 0.000251 -0.010617 0.001829
5.75744 5.69562 2.54052 0.013227 0.015156 -0.011384
6.75099 7.43171 1.66419 0.004912 -0.020677 0.005384
5.99069 2.19275 13.08497 -0.051560 0.034890 -0.022522
0.75596 0.12905 14.49912 -0.011696 -0.022261 -0.018843
7.51033 8.35433 16.28201 0.037495 -0.073310 -0.040885
1.45766 2.62617 15.80267 0.065781 -0.055489 0.016173
1.29700 5.94288 15.59057 0.087552 0.046197 0.049009
7.25852 5.25433 17.76547 -0.192501 0.077773 -0.011976
4.87887 6.14006 18.71078 0.129416 -0.112786 0.275108
3.87270 6.41876 17.62602 -0.386987 0.135502 -0.181498
-----------------------------------------------------------------------------------
total drift: 0.029959 0.082130 0.057481
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7391595235 eV
energy without entropy= -846.7507553625 energy(sigma->0) = -846.74302480
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.121
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 0.622 0.965 0.490 2.077
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 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 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.555 2.221
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.470 2.036
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
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 2.065
30 0.628 0.976 0.493 2.097
31 0.621 0.958 0.481 2.061
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 4.204
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 2.988 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 2.947 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 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.244 2.969 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 2.974 0.005 4.208
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 4.204
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 2.989 0.007 4.236
93 1.231 3.007 0.005 4.242
94 1.236 2.974 0.006 4.215
95 1.233 2.995 0.005 4.233
96 1.245 2.982 0.010 4.237
97 1.243 2.954 0.011 4.208
98 1.246 2.960 0.011 4.217
99 1.243 2.962 0.010 4.215
100 1.243 2.955 0.010 4.209
101 1.252 2.944 0.016 4.212
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 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.156 0.006 0.000 0.163
117 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.13 239.33 16.12 363.58
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): 1046.669
User time (sec): 866.417
System time (sec): 180.252
Elapsed time (sec): 1047.107
Maximum memory used (kb): 943384.
Average memory used (kb): N/A
Minor page faults: 305320
Major page faults: 0
Voluntary context switches: 22149