iterations/neb0_image04_iter61_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 16:41:36
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 57 1.62 55 1.62 51 1.63 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.657 0.650- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.573 0.509 0.696- 95 1.63 92 1.64 94 1.66 100 1.67
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.185 0.551- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.436 0.595- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.659- 17 1.65 29 1.68
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.386 0.688 0.566- 14 1.63 10 1.64
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.859 0.519- 14 1.64 12 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.539 0.680- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.785 0.202 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.923 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.437 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.842 0.720 0.586- 28 1.64 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.980 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.675 0.575 0.648- 24 1.62 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.588 0.678- 31 1.66 10 1.66
95 0.562 0.342 0.692- 30 1.61 31 1.63
96 0.540 0.266 0.582- 110 0.98 30 1.65
97 0.830 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.182 0.649 0.633- 114 0.98 10 1.63
100 0.647 0.527 0.760- 115 0.98 31 1.67
101 0.406 0.632 0.789- 116 0.98 117 0.99
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.226 0.559- 96 0.98
111 0.079 0.014 0.619- 45 0.98
112 0.770 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.128 0.611 0.664- 99 0.98
115 0.747 0.537 0.760- 100 0.98
116 0.504 0.624 0.799- 101 0.98
117 0.405 0.655 0.748- 101 0.99
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
0.300579330 0.087061160 0.608261820
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343358630 0.345264860 0.536023080
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335426790 0.589995300 0.618714550
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345616170 0.837276650 0.539363580
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812530250 0.123488550 0.617216440
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837125150 0.353948290 0.535962510
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820574320 0.656850700 0.650416810
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840405380 0.857001690 0.544780110
0.965828640 0.387867830 0.650889600
0.540321520 0.214905640 0.648700240
0.573002300 0.509016700 0.696186850
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.300250940 0.185395720 0.551481260
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357101150 0.435920520 0.594593740
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196877290 0.406945150 0.513445460
0.265553040 0.071117070 0.356231120
0.148716380 0.071425270 0.636644670
0.012226590 0.145558030 0.336063180
0.895676090 0.232077970 0.658851380
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.386052670 0.688425850 0.565759090
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375052470 0.944257540 0.591103060
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186366320 0.859233760 0.519354250
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924954400 0.538780560 0.679612130
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784502180 0.201789280 0.556285980
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.922564340 0.429178070 0.585806900
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704587450 0.436543210 0.514384030
0.757023620 0.098367930 0.359767150
0.666572870 0.100343820 0.651191000
0.506479600 0.186823210 0.337860890
0.391727990 0.147806880 0.661575860
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.841618470 0.719875580 0.585503730
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884795480 0.979725350 0.594129850
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691921810 0.907039960 0.519283970
0.774439330 0.622893030 0.359716800
0.675388350 0.575197370 0.648048280
0.518404930 0.682313640 0.334156250
0.428975050 0.588023680 0.678176530
0.561601950 0.342263790 0.691587190
0.540407890 0.265880180 0.581617880
0.829966800 0.778171660 0.698563100
0.122379480 0.365839040 0.672603420
0.182401750 0.649361390 0.632882810
0.646877350 0.526918040 0.759840550
0.406059650 0.632165410 0.789005070
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
0.615140160 0.225650920 0.558926670
0.078722510 0.013565810 0.618876220
0.769942130 0.857315030 0.695109890
0.149269760 0.269082950 0.674556520
0.128200760 0.610583810 0.663983510
0.746856810 0.536712740 0.760244220
0.503822470 0.623708590 0.799010990
0.405372770 0.655102330 0.747976870
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
0.30057933 0.08706116 0.60826182
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34335863 0.34526486 0.53602308
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33542679 0.58999530 0.61871455
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34561617 0.83727665 0.53936358
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81253025 0.12348855 0.61721644
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83712515 0.35394829 0.53596251
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82057432 0.65685070 0.65041681
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84040538 0.85700169 0.54478011
0.96582864 0.38786783 0.65088960
0.54032152 0.21490564 0.64870024
0.57300230 0.50901670 0.69618685
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30025094 0.18539572 0.55148126
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35710115 0.43592052 0.59459374
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19687729 0.40694515 0.51344546
0.26555304 0.07111707 0.35623112
0.14871638 0.07142527 0.63664467
0.01222659 0.14555803 0.33606318
0.89567609 0.23207797 0.65885138
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38605267 0.68842585 0.56575909
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37505247 0.94425754 0.59110306
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18636632 0.85923376 0.51935425
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92495440 0.53878056 0.67961213
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78450218 0.20178928 0.55628598
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92256434 0.42917807 0.58580690
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70458745 0.43654321 0.51438403
0.75702362 0.09836793 0.35976715
0.66657287 0.10034382 0.65119100
0.50647960 0.18682321 0.33786089
0.39172799 0.14780688 0.66157586
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84161847 0.71987558 0.58550373
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88479548 0.97972535 0.59412985
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69192181 0.90703996 0.51928397
0.77443933 0.62289303 0.35971680
0.67538835 0.57519737 0.64804828
0.51840493 0.68231364 0.33415625
0.42897505 0.58802368 0.67817653
0.56160195 0.34226379 0.69158719
0.54040789 0.26588018 0.58161788
0.82996680 0.77817166 0.69856310
0.12237948 0.36583904 0.67260342
0.18240175 0.64936139 0.63288281
0.64687735 0.52691804 0.75984055
0.40605965 0.63216541 0.78900507
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
0.61514016 0.22565092 0.55892667
0.07872251 0.01356581 0.61887622
0.76994213 0.85731503 0.69510989
0.14926976 0.26908295 0.67455652
0.12820076 0.61058381 0.66398351
0.74685681 0.53671274 0.76024422
0.50382247 0.62370859 0.79901099
0.40537277 0.65510233 0.74797687
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92894118 0.84835180 14.25016328
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34579637 3.36437128 12.55777719
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26850598 5.74910300 14.49504649
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36779456 8.15869161 12.63603736
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91755477 1.20331195 14.45994925
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15721534 3.44898540 12.55635818
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99593876 6.40056341 15.23775689
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18917895 8.35089871 12.76293409
9.41134333 3.77950825 15.24883326
5.26506579 2.09410933 15.19754164
5.58351777 4.96002161 16.31004274
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.92574124 1.80655522 12.91992649
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47970788 4.24774904 13.92995187
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91843531 3.96540376 12.02883593
2.58763380 0.69298749 8.34566869
1.44914000 0.69599069 14.91510760
0.11913981 1.41836402 7.87318064
8.72775444 2.26144200 15.43535930
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76182075 6.70824178 13.25442292
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65463128 9.20114763 13.84817334
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81601306 8.37264871 12.16726518
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01305166 5.25005019 15.92173551
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64444028 1.96629932 13.03248993
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98976215 4.18204845 13.72409659
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86572558 4.25381673 12.05082445
7.37668040 0.95852859 8.42850966
6.49529935 0.97778229 15.25589437
4.93529930 1.82046514 7.91529682
3.81712289 1.44027754 15.49918754
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.20099969 7.01469801 13.71699403
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62173029 9.54675732 13.91908400
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74230753 8.83848762 12.16561868
7.54638465 6.06966901 8.42733008
6.58120021 5.60490724 15.18226773
5.05150353 6.64868245 7.82850569
4.18007016 5.72989091 15.88810273
5.47242911 3.33512789 16.20228338
5.26590741 2.59082156 13.62595757
8.08746209 7.58275367 16.36571277
1.19250481 3.56485267 15.75753769
1.77738102 6.32758518 14.82697595
6.30337990 5.13445800 17.80130126
3.95677517 6.16002205 18.48455830
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
5.99412256 2.19881477 13.09435517
0.76709733 0.13218959 14.49883404
7.50256250 8.35395199 16.28481207
1.45453231 2.62203037 15.80329429
1.24922923 5.94972403 15.55559320
7.27761175 5.22990069 17.81075831
4.90940737 6.07761609 18.71897379
3.95008199 6.38352674 17.52336276
--------------------------------------------------------------------------------------------------------
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) : 0.4237022E+04 (-0.2386653E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -76229.94446331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16041640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00455943
eigenvalues EBANDS = -1931.61269020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.02179425 eV
energy without entropy = 4237.01723482 energy(sigma->0) = 4237.02027444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665710E+04 (-0.4569320E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -76229.94446331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16041640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02481657
eigenvalues EBANDS = -6597.34274770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.68800612 eV
energy without entropy = -428.71282268 energy(sigma->0) = -428.69627830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140724E+03 (-0.5118237E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -76229.94446331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16041640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01173150
eigenvalues EBANDS = -7111.40207387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.76041734 eV
energy without entropy = -942.77214885 energy(sigma->0) = -942.76432784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1232312E+02 (-0.1227670E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -76229.94446331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16041640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01171320
eigenvalues EBANDS = -7123.72517969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.08354147 eV
energy without entropy = -955.09525467 energy(sigma->0) = -955.08744587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4059529E+00 (-0.4053955E+00)
number of electron 559.9999820 magnetization
augmentation part 51.8904443 magnetization
Broyden mixing:
rms(total) = 0.81253E+01 rms(broyden)= 0.81196E+01
rms(prec ) = 0.84368E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -76229.94446331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16041640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170793
eigenvalues EBANDS = -7124.13112729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.48949434 eV
energy without entropy = -955.50120227 energy(sigma->0) = -955.49339698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080742E+03 (-0.4705188E+02)
number of electron 559.9999852 magnetization
augmentation part 42.2498388 magnetization
Broyden mixing:
rms(total) = 0.37623E+01 rms(broyden)= 0.37600E+01
rms(prec ) = 0.37949E+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 = 46125.35405553
-Hartree energ DENC = -77532.96552315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.06686195
PAW double counting = 45913.53155163 -45516.89948502
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.23156205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.41533430 eV
energy without entropy = -847.42693013 energy(sigma->0) = -847.41919957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4570659E+00 (-0.1442170E+01)
number of electron 559.9999854 magnetization
augmentation part 41.5695578 magnetization
Broyden mixing:
rms(total) = 0.14604E+01 rms(broyden)= 0.14602E+01
rms(prec ) = 0.14883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.2786 1.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -77740.38081559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.21018892
PAW double counting = 65581.68532366 -65184.72946046
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5576.82632726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95826835 eV
energy without entropy = -846.96986421 energy(sigma->0) = -846.96213364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3308865E+00 (-0.9583480E-01)
number of electron 559.9999853 magnetization
augmentation part 41.7816854 magnetization
Broyden mixing:
rms(total) = 0.59352E+00 rms(broyden)= 0.59350E+00
rms(prec ) = 0.61074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0860 1.0860 2.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -77836.58077177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16086935
PAW double counting = 75607.05929961 -75210.16359145
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5484.18600995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62738182 eV
energy without entropy = -846.63897769 energy(sigma->0) = -846.63124711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4534939E-01 (-0.4071505E-01)
number of electron 559.9999854 magnetization
augmentation part 41.7074250 magnetization
Broyden mixing:
rms(total) = 0.85614E-01 rms(broyden)= 0.85568E-01
rms(prec ) = 0.96201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.5215 1.0377 1.0377 1.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -77960.02684280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04796555
PAW double counting = 83449.49941226 -83053.17668864
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5366.00870120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58203243 eV
energy without entropy = -846.59362830 energy(sigma->0) = -846.58589772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5765915E-02 (-0.7355181E-02)
number of electron 559.9999854 magnetization
augmentation part 41.6636583 magnetization
Broyden mixing:
rms(total) = 0.59830E-01 rms(broyden)= 0.59800E-01
rms(prec ) = 0.67998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
2.5543 1.6437 1.0247 1.0247 0.6443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -77983.48668984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61272863
PAW double counting = 83021.36230555 -82625.00333712
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5343.15562796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58779835 eV
energy without entropy = -846.59939422 energy(sigma->0) = -846.59166364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6876733E-03 (-0.6560249E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6773883 magnetization
Broyden mixing:
rms(total) = 0.34643E-01 rms(broyden)= 0.34640E-01
rms(prec ) = 0.43426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.5058 2.2204 1.0349 1.0349 1.0143 1.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -77993.76585227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70988381
PAW double counting = 82819.69051844 -82423.25230560
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5333.05217744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58711068 eV
energy without entropy = -846.59870655 energy(sigma->0) = -846.59097597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.5717457E-03 (-0.7225303E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6776272 magnetization
Broyden mixing:
rms(total) = 0.12005E-01 rms(broyden)= 0.11993E-01
rms(prec ) = 0.21164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
2.9196 2.5222 1.1404 1.1404 0.9013 0.9179 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -78010.98355184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85415908
PAW double counting = 82490.04737487 -82093.54284417
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5316.04564275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58768242 eV
energy without entropy = -846.59927829 energy(sigma->0) = -846.59154771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3018137E-02 (-0.4411749E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6829334 magnetization
Broyden mixing:
rms(total) = 0.13737E-01 rms(broyden)= 0.13731E-01
rms(prec ) = 0.17960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
3.1172 2.5438 1.1280 1.1280 1.1421 1.1421 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -78023.60121259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92368891
PAW double counting = 82385.24354661 -81988.68885280
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5303.55069307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59070056 eV
energy without entropy = -846.60229643 energy(sigma->0) = -846.59456585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3983683E-02 (-0.3005988E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6827391 magnetization
Broyden mixing:
rms(total) = 0.97498E-02 rms(broyden)= 0.97414E-02
rms(prec ) = 0.12645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
3.4262 2.4608 2.1121 1.1249 1.1249 1.0227 0.9276 1.0051 1.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -78031.13024576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95040306
PAW double counting = 82428.78814328 -82032.23017802
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.05562920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59468424 eV
energy without entropy = -846.60628011 energy(sigma->0) = -846.59854953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4722241E-02 (-0.1135407E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6805398 magnetization
Broyden mixing:
rms(total) = 0.34564E-02 rms(broyden)= 0.34504E-02
rms(prec ) = 0.54977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
4.7699 2.7557 2.4983 1.0823 1.0823 1.0746 1.0746 0.9071 0.9071 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -78039.58126315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98580487
PAW double counting = 82527.60236927 -82131.05273199
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5287.63640788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59940648 eV
energy without entropy = -846.61100235 energy(sigma->0) = -846.60327177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2428016E-02 (-0.4716086E-04)
number of electron 559.9999854 magnetization
augmentation part 41.6791578 magnetization
Broyden mixing:
rms(total) = 0.37992E-02 rms(broyden)= 0.37977E-02
rms(prec ) = 0.44862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
5.3209 2.8133 2.4787 1.0249 1.0249 1.0286 1.0286 1.1578 1.1412 0.9052
0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -78044.31422913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99332201
PAW double counting = 82549.87204141 -82153.32661072
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5282.90918046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60183450 eV
energy without entropy = -846.61343037 energy(sigma->0) = -846.60569979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1100567E-02 (-0.2202309E-04)
number of electron 559.9999854 magnetization
augmentation part 41.6791884 magnetization
Broyden mixing:
rms(total) = 0.25303E-02 rms(broyden)= 0.25285E-02
rms(prec ) = 0.30087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7092
5.6072 2.7953 2.4640 1.2876 1.2876 1.0040 1.0040 1.2423 1.0519 1.0519
0.8573 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -78045.53893820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98842778
PAW double counting = 82533.02147868 -82136.47681017
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5281.67991554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60293507 eV
energy without entropy = -846.61453094 energy(sigma->0) = -846.60680036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.6955714E-03 (-0.3121014E-05)
number of electron 559.9999854 magnetization
augmentation part 41.6795150 magnetization
Broyden mixing:
rms(total) = 0.13234E-02 rms(broyden)= 0.13231E-02
rms(prec ) = 0.17246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8601
6.8361 3.1596 2.5308 2.4671 0.9718 0.9718 1.1767 1.1767 0.8955 1.0203
1.0203 0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -78046.20770264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98487963
PAW double counting = 82521.99465361 -82125.45025666
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5281.00802697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60363064 eV
energy without entropy = -846.61522651 energy(sigma->0) = -846.60749593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5985788E-03 (-0.3883863E-05)
number of electron 559.9999854 magnetization
augmentation part 41.6798298 magnetization
Broyden mixing:
rms(total) = 0.71103E-03 rms(broyden)= 0.71034E-03
rms(prec ) = 0.87062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8484
7.0508 3.3848 2.5608 2.5036 0.9902 0.9902 1.2154 1.2154 1.0252 1.0252
0.8737 0.8737 1.0840 1.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -78046.97776198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98204727
PAW double counting = 82515.53776671 -82118.99433445
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.23476916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60422922 eV
energy without entropy = -846.61582509 energy(sigma->0) = -846.60809451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1037527E-03 (-0.2930679E-05)
number of electron 559.9999854 magnetization
augmentation part 41.6796007 magnetization
Broyden mixing:
rms(total) = 0.60580E-03 rms(broyden)= 0.60472E-03
rms(prec ) = 0.68953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8073
7.2728 3.5185 2.7786 2.4808 1.2564 1.2564 0.9885 0.9885 1.1570 1.0647
0.9247 0.9247 0.9657 0.8645 0.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -78047.12123416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98446187
PAW double counting = 82516.74966145 -82120.20628910
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.09375542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60433297 eV
energy without entropy = -846.61592884 energy(sigma->0) = -846.60819826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4425329E-04 (-0.3083012E-06)
number of electron 559.9999854 magnetization
augmentation part 41.6797043 magnetization
Broyden mixing:
rms(total) = 0.54548E-03 rms(broyden)= 0.54543E-03
rms(prec ) = 0.59519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8288
7.4227 3.7681 2.8013 2.4591 1.6986 0.9720 0.9720 1.2259 1.2259 0.9892
0.9892 1.0596 1.0596 0.8673 0.8754 0.8754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -78047.17900411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98465294
PAW double counting = 82516.12996343 -82119.58556835
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.03724352
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60437722 eV
energy without entropy = -846.61597309 energy(sigma->0) = -846.60824251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2593220E-04 (-0.2182219E-06)
number of electron 559.9999854 magnetization
augmentation part 41.6797416 magnetization
Broyden mixing:
rms(total) = 0.23927E-03 rms(broyden)= 0.23916E-03
rms(prec ) = 0.27372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9076
7.9373 4.6889 2.9330 2.4984 2.2103 0.9890 0.9890 1.1971 1.1971 1.0328
1.0328 1.0817 1.0067 0.8566 0.8566 0.9609 0.9609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -78047.23333886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98516243
PAW double counting = 82518.43132243 -82121.88625537
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5279.98411617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60440315 eV
energy without entropy = -846.61599903 energy(sigma->0) = -846.60826844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7943985E-05 (-0.1559204E-06)
number of electron 559.9999854 magnetization
augmentation part 41.6797416 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.35405553
-Hartree energ DENC = -78047.29004364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98596015
PAW double counting = 82518.99361988 -82122.44833138
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5279.92843849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60441110 eV
energy without entropy = -846.61600697 energy(sigma->0) = -846.60827639
--------------------------------------------------------------------------------------------------------
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 -90.3311 2 -90.3121 3 -90.2469 4 -89.9583 5 -90.0818
6 -90.2286 7 -90.4261 8 -90.1917 9 -90.2516 10 -90.2533
11 -89.9327 12 -90.4621 13 -90.2167 14 -90.3541 15 -90.4684
16 -90.2934 17 -91.2007 18 -89.9720 19 -90.4123 20 -90.1999
21 -90.4820 22 -90.2531 23 -90.1817 24 -90.6647 25 -89.9533
26 -90.5964 27 -90.1946 28 -91.2293 29 -90.8116 30 -90.5940
31 -90.6687 32 -75.4467 33 -76.3564 34 -76.1616 35 -76.0492
36 -76.4574 37 -76.1397 38 -76.1525 39 -75.9129 40 -76.0669
41 -76.2759 42 -76.0758 43 -75.7646 44 -76.2111 45 -76.3474
46 -76.2138 47 -76.7484 48 -75.4728 49 -75.9980 50 -76.1119
51 -76.1642 52 -76.4287 53 -76.2039 54 -76.1695 55 -76.2196
56 -76.0560 57 -76.3409 58 -76.0570 59 -76.3696 60 -76.1314
61 -76.0819 62 -76.5693 63 -75.4766 64 -76.5233 65 -76.1433
66 -76.9508 67 -76.5096 68 -76.4428 69 -76.1261 70 -76.6177
71 -76.0779 72 -76.3808 73 -76.0621 74 -76.5592 75 -76.2855
76 -76.7961 77 -76.3024 78 -76.3855 79 -75.4980 80 -76.1214
81 -76.0975 82 -76.5689 83 -76.4951 84 -76.2558 85 -76.1704
86 -76.9394 87 -76.0549 88 -76.5500 89 -76.0457 90 -76.5041
91 -76.1897 92 -76.2316 93 -76.1993 94 -76.3947 95 -76.5264
96 -76.5219 97 -76.3758 98 -76.3598 99 -76.0269 100 -76.2742
101 -74.6364 102 -38.9337 103 -40.6653 104 -38.9688 105 -40.6245
106 -38.9473 107 -40.7125 108 -38.9737 109 -40.6968 110 -40.4751
111 -40.3393 112 -40.6397 113 -40.2360 114 -40.0706 115 -40.4437
116 -38.5609 117 -38.6225
E-fermi : -1.2152 XC(G=0): -6.1380 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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264 -3.0001 2.00000
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266 -2.9683 2.00000
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275 -2.6621 2.00000
276 -2.5669 2.00000
277 -2.5087 2.00000
278 -2.4995 2.00000
279 -2.4318 2.00000
280 -1.3835 1.99995
281 2.5271 -0.00000
282 3.1272 -0.00000
283 3.6203 -0.00000
284 4.0015 -0.00000
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286 4.4593 0.00000
287 4.4932 0.00000
288 4.5363 0.00000
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290 4.8340 0.00000
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297 5.3524 0.00000
298 5.3881 0.00000
299 5.4594 0.00000
300 5.5098 0.00000
301 5.6195 0.00000
302 5.6474 0.00000
303 5.6972 0.00000
304 5.7556 0.00000
305 5.8521 0.00000
306 5.8728 0.00000
307 5.9717 0.00000
308 6.0141 0.00000
309 6.0686 0.00000
310 6.0963 0.00000
311 6.2040 0.00000
312 6.2149 0.00000
313 6.2351 0.00000
314 6.2528 0.00000
315 6.3196 0.00000
316 6.3369 0.00000
317 6.3608 0.00000
318 6.4021 0.00000
319 6.4162 0.00000
320 6.4688 0.00000
321 6.5272 0.00000
322 6.5652 0.00000
323 6.5974 0.00000
324 6.6234 0.00000
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335 6.9022 0.00000
336 6.9329 0.00000
337 6.9780 0.00000
338 7.0169 0.00000
339 7.0602 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
19.213 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.018 0.076 -0.081 -0.008 -0.034
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0.198 -0.116 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.018 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57747.89153 57584.25248-69206.97850 -30.58259 394.40192 -184.33978
Hartree 67667.89486 67287.37420-56907.88338 17.37177 442.84200 -120.29419
E(xc) -2610.95680 -2609.68945 -2611.06969 0.76005 -0.18182 -0.51249
Local ************************118208.10090 31.43321 -860.96326 269.46871
n-local -800.05365 -794.35010 -782.09797 -10.60161 -4.95284 1.38627
augment 335.02456 332.15637 330.03932 0.04774 2.02316 2.03224
Kinetic 10526.58240 10480.09744 10445.54665 -0.44294 30.28331 28.86777
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6766330 -23.4674252 -40.7454621 7.9856317 3.4524805 -3.3914718
in kB -12.7314471 -16.9022167 -29.3465783 5.7515845 2.4866202 -2.4426792
external PRESSURE = -19.6600807 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
-----------------------------------------------------------------------------------------------
0.486E+01 0.112E+02 0.736E+02 -.436E+01 -.104E+02 -.735E+02 -.469E+00 -.765E+00 -.141E-01 -.371E-04 -.915E-04 -.182E-03
0.236E+01 0.783E+01 0.232E+03 -.251E+01 -.762E+01 -.231E+03 0.807E-01 -.260E+00 -.305E+00 -.730E-05 -.678E-04 0.210E-03
0.464E+02 0.567E+02 -.456E+03 -.460E+02 -.579E+02 0.456E+03 -.407E+00 0.118E+01 -.115E+00 0.136E-04 -.170E-03 0.320E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 0.872E-04 -.803E-04 0.173E-03
0.181E+02 -.107E+01 -.764E+02 -.152E+02 0.231E+01 0.770E+02 -.299E+01 -.741E+00 -.131E+01 -.125E-03 -.717E-04 -.389E-03
0.817E+01 0.283E+00 0.375E+03 -.799E+01 -.100E+00 -.376E+03 -.195E+00 -.162E+00 0.294E+00 -.572E-04 -.443E-04 0.420E-03
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0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.240E-03 -.297E-03 0.251E-03
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0.684E+02 -.480E+02 0.909E+03 -.898E+02 0.413E+02 -.934E+03 0.214E+02 0.664E+01 0.249E+02 0.104E-04 -.203E-03 0.618E-04
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.128E-04 0.384E-04 -.104E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.127E-04 -.162E-04 0.185E-06
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.128E-04 -.704E-04 0.141E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.491E-05 0.221E-04 0.256E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.120E-04 0.444E-04 -.330E-04
-.330E+02 0.391E+02 -.271E+02 0.387E+02 -.422E+02 0.227E+02 -.570E+01 0.302E+01 0.441E+01 0.158E-05 -.391E-04 0.265E-04
0.447E+02 0.551E+02 -.966E+02 -.505E+02 -.597E+02 0.933E+02 0.577E+01 0.468E+01 0.326E+01 -.389E-04 -.819E-04 0.326E-04
0.467E+02 -.768E+02 -.147E+03 -.516E+02 0.835E+02 0.146E+03 0.492E+01 -.669E+01 0.433E+00 -.835E-04 -.406E-04 0.914E-04
-.240E+02 0.752E+02 -.163E+03 0.264E+02 -.829E+02 0.163E+03 -.236E+01 0.778E+01 -.499E+00 0.135E-04 -.304E-04 0.255E-03
0.349E+02 0.127E+01 -.196E+03 -.393E+02 -.425E+01 0.202E+03 0.460E+01 0.302E+01 -.609E+01 -.479E-04 -.117E-04 0.356E-03
-.914E+02 -.740E+01 -.154E+03 0.991E+02 0.826E+01 0.154E+03 -.804E+01 -.785E+00 -.385E+00 -.212E-04 0.142E-04 0.136E-03
-.600E+02 -.129E+02 -.146E+03 0.671E+02 0.121E+02 0.148E+03 -.765E+01 0.767E+00 -.213E+01 -.180E-03 0.173E-04 0.852E-04
0.241E+02 -.481E+02 -.755E+02 -.248E+02 0.500E+02 0.686E+02 0.407E+00 -.179E+01 0.761E+01 -.899E-04 0.335E-04 0.298E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.539E+02 0.964E+02 0.355E-13 -.639E-13 0.149E-11 0.135E+03 0.540E+02 -.964E+02 -.393E-03 -.376E-03 0.282E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.023356 0.101529 0.048706
3.62532 1.19678 7.19420 -0.073606 -0.052160 -0.085280
2.92894 0.84835 14.25016 -0.035855 -0.002136 -0.064525
0.96230 3.86229 3.50492 -0.005743 -0.034583 -0.030817
0.89405 3.71081 10.83523 -0.151478 0.497040 -0.654338
3.40850 3.60253 5.35461 -0.014979 0.020265 -0.088984
3.34580 3.36437 12.55778 0.036016 0.072286 0.114965
1.23929 6.13935 8.94711 -0.104557 -0.190157 0.219367
3.68274 6.07182 7.18273 -0.027489 -0.000914 0.032055
3.26851 5.74910 14.49505 0.013526 0.000881 -0.030344
1.08982 8.71998 3.43246 -0.001062 -0.011482 -0.046387
0.84398 8.52481 10.85858 0.449293 -0.311417 -0.007441
3.48793 8.48349 5.35145 -0.014713 -0.033471 -0.094356
3.36779 8.15869 12.63604 0.028219 -0.080204 0.035136
6.07189 1.67656 9.05853 0.022843 -0.044456 -0.219443
8.45604 0.95268 7.21879 0.068992 -0.032533 -0.117883
7.91755 1.20331 14.45995 0.120051 0.003919 0.002117
5.79779 3.58460 3.47826 0.035627 -0.018082 -0.023251
5.83046 4.12716 10.79817 -0.256539 0.864386 -0.211785
8.23616 3.37556 5.37470 0.018167 0.060959 -0.093271
8.15722 3.44899 12.55636 0.030437 0.048838 0.028503
6.14379 6.60354 9.02142 -0.061219 -0.084976 0.105295
8.51838 5.88055 7.14556 0.059849 0.022358 0.020131
7.99594 6.40056 15.23776 0.003444 -0.069769 -0.037438
5.86898 8.46188 3.45629 0.038017 -0.001452 -0.004571
5.73321 9.00119 10.85066 0.380188 -0.663907 0.597526
8.33456 8.27454 5.30321 0.004472 0.003204 -0.117660
8.18918 8.35090 12.76293 0.046287 0.090967 -0.039054
9.41134 3.77951 15.24883 0.045290 -0.076181 -0.013490
5.26507 2.09411 15.19754 0.025609 0.047779 0.020919
5.58352 4.96002 16.31004 0.472428 -0.074805 -0.124315
0.68013 0.15666 2.41968 -0.010235 -0.017555 0.020671
0.77674 0.28839 10.27115 -0.089241 -0.036975 0.029777
2.92021 2.35439 6.28671 0.005109 0.003827 0.040712
2.92574 1.80656 12.91993 -0.033539 0.008467 -0.010136
1.48725 2.62644 2.51923 0.005567 0.039537 0.013180
1.50449 2.70336 9.72062 -0.026210 -0.174466 -0.081193
4.05737 4.77897 6.27447 0.024040 -0.071997 -0.005708
3.47971 4.24775 13.92995 0.026347 -0.008726 0.062152
4.51547 3.01862 4.31122 0.028712 -0.022351 0.014835
4.35234 3.66185 11.25916 -0.460929 -0.684774 1.150136
2.15280 4.25210 4.55288 -0.036872 0.019776 0.022682
1.91844 3.96540 12.02884 0.011604 0.001723 0.009841
2.58763 0.69299 8.34567 0.018106 -0.004911 -0.007787
1.44914 0.69599 14.91511 0.005511 -0.042368 -0.048823
0.11914 1.41836 7.87318 -0.028484 0.022569 -0.011200
8.72775 2.26144 15.43536 -0.055196 0.018439 -0.014503
0.47749 5.07869 2.56876 -0.005398 -0.015989 0.027052
0.67346 5.14452 10.10211 -0.273985 0.154458 -0.452642
2.98699 7.24018 6.28258 -0.013473 0.048011 -0.005431
3.76182 6.70824 13.25442 -0.053117 0.046001 0.029645
1.59822 7.43957 2.49717 0.003013 0.001505 0.022427
1.38621 7.59228 9.65365 -0.054490 0.123486 -0.024798
4.09230 9.67716 6.28416 0.020072 -0.023261 0.028074
3.65463 9.20115 13.84817 -0.043224 -0.025227 0.007636
4.62673 7.89546 4.34654 0.011558 0.003863 0.033586
4.26854 8.48829 11.32903 0.230756 -0.020086 -0.128616
2.25809 9.11915 4.50065 -0.016079 0.026301 0.034317
1.81601 8.37265 12.16727 -0.002902 -0.002912 0.015053
2.68258 5.63446 8.39551 0.063205 0.018557 -0.066503
0.26254 6.26723 7.65904 -0.013759 0.058905 -0.078949
9.01305 5.25005 15.92174 0.098910 -0.080501 0.035524
5.41966 9.63397 2.44706 0.011216 -0.015923 0.013897
5.59094 0.79048 10.34187 0.074558 -0.055462 0.252584
7.94797 1.90773 6.00750 -0.025419 0.021050 0.045716
7.64444 1.96630 13.03249 -0.013313 0.002832 0.020554
6.32127 2.31611 2.53522 -0.017227 0.023438 0.011389
6.40232 3.17232 9.60885 0.080500 -0.056388 0.198287
8.54868 4.34355 6.64167 -0.013350 -0.088428 -0.030899
8.98976 4.18205 13.72410 0.029285 0.020312 0.019939
9.48451 3.21744 4.35364 0.049087 -0.033856 0.004628
9.20524 3.18990 11.41077 1.101010 -0.325591 -1.760146
6.96219 3.95791 4.55639 -0.039618 0.012374 0.018297
6.86573 4.25382 12.05082 0.011245 -0.010821 0.002040
7.37668 0.95853 8.42851 -0.091088 0.026665 0.086104
6.49530 0.97778 15.25589 0.082272 -0.165056 -0.019328
4.93530 1.82047 7.91530 0.075897 0.016086 0.092465
3.81712 1.44028 15.49919 -0.099693 0.017863 -0.000530
5.38295 4.77343 2.47535 -0.005179 -0.003845 -0.003770
5.71103 5.65066 10.26152 -0.204717 0.060856 -0.340185
8.03299 6.78748 5.88898 -0.032924 0.039196 0.005701
8.20100 7.01470 13.71699 0.069995 -0.000689 -0.106378
6.36138 7.17899 2.51733 0.011364 0.020197 0.015052
6.30128 8.10329 9.62575 -0.004981 0.128326 -0.040607
8.65088 9.21306 6.59520 0.011089 -0.021113 0.025220
8.62173 9.54676 13.91908 0.028182 0.001380 -0.024396
9.58184 8.14126 4.28272 0.058962 -0.026614 0.019649
9.10970 8.08260 11.38462 -0.709732 0.486403 1.680934
7.06457 8.87128 4.48811 -0.054071 0.041341 0.002018
6.74231 8.83849 12.16562 -0.007587 -0.024036 -0.015754
7.54638 6.06967 8.42733 -0.026576 -0.007026 0.000185
6.58120 5.60491 15.18227 -0.046031 -0.108330 -0.224326
5.05150 6.64868 7.82851 0.009922 0.022930 -0.041030
4.18007 5.72989 15.88810 0.081709 -0.042903 0.044525
5.47243 3.33513 16.20228 0.073567 0.047089 -0.099762
5.26591 2.59082 13.62596 -0.096566 -0.035967 -0.135302
8.08746 7.58275 16.36571 -0.057007 -0.039877 0.034765
1.19250 3.56485 15.75754 -0.004166 0.013434 -0.019235
1.77738 6.32759 14.82698 0.114137 -0.096707 0.104027
6.30338 5.13446 17.80130 -0.222451 0.337311 -0.247699
3.95678 6.16002 18.48456 0.026502 0.255551 0.254407
0.98784 1.10046 2.51593 0.003401 -0.014577 -0.014256
1.92887 2.91052 1.70251 0.007549 -0.014982 -0.006966
0.91756 5.97300 2.56970 0.010032 0.009196 -0.012148
2.02938 7.68826 1.66312 0.000412 -0.016525 0.003868
5.75480 0.82636 2.53414 0.003763 -0.012990 -0.028752
6.69750 2.58163 1.68004 0.000100 -0.010941 0.000526
5.75744 5.69562 2.54052 0.013240 0.016072 -0.012138
6.75099 7.43171 1.66419 0.004570 -0.020363 0.003830
5.99412 2.19881 13.09436 0.002042 -0.011370 -0.042091
0.76710 0.13219 14.49883 -0.015390 0.011326 0.017729
7.50256 8.35395 16.28481 0.008921 0.002277 -0.018138
1.45453 2.62203 15.80329 0.005813 0.013523 0.004462
1.24923 5.94972 15.55559 0.164882 0.035818 0.054719
7.27761 5.22990 17.81076 -0.281595 0.076175 -0.119046
4.90941 6.07762 18.71897 -0.469213 0.056802 -0.112778
3.95008 6.38353 17.52336 -0.197577 0.029506 0.657046
-----------------------------------------------------------------------------------
total drift: 0.049404 0.070177 0.039245
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6044110984 eV
energy without entropy= -846.6160069692 energy(sigma->0) = -846.60827639
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.928 0.474 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.961 0.487 2.068
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.474 2.043
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.624 0.957 0.474 2.055
30 0.630 0.987 0.504 2.120
31 0.618 0.948 0.472 2.038
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
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 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.984 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
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 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.959 0.007 4.206
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.949 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.239 2.959 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 1.239 2.989 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.235 2.972 0.005 4.213
95 1.234 2.997 0.005 4.236
96 1.245 2.986 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.242 2.961 0.010 4.213
100 1.242 2.952 0.010 4.204
101 1.249 2.933 0.015 4.197
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.149 0.006 0.000 0.155
116 0.152 0.006 0.000 0.158
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.12 239.32 16.12 363.55
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): 1068.575
User time (sec): 877.315
System time (sec): 191.261
Elapsed time (sec): 1068.974
Maximum memory used (kb): 941100.
Average memory used (kb): N/A
Minor page faults: 302221
Major page faults: 0
Voluntary context switches: 22446