./iterations/neb0_image04_iter16_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 00:39:12
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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 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 0.347 0.536- 43 1.64 39 1.64 35 1.66 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 0.329 0.592 0.618- 39 1.62 99 1.65 51 1.65 94 1.70
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.657 0.651- 97 1.64 92 1.64 82 1.66 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 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.68
30 0.543 0.214 0.650- 95 1.62 78 1.63 96 1.65 76 1.67
31 0.571 0.512 0.702- 92 1.65 95 1.67 100 1.75 94 1.76
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.438 0.595- 10 1.62 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 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 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 0.230 0.658- 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 0.377 0.687 0.563- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 0.520- 12 1.63 14 1.63
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.538 0.679- 29 1.66 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 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.428 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.58 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.585- 28 1.64 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.669 0.578 0.651- 24 1.64 31 1.65
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.421 0.595 0.680- 10 1.70 31 1.76
95 0.564 0.341 0.694- 30 1.62 31 1.67
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.170 0.645 0.627- 114 0.97 10 1.65
100 0.670 0.497 0.764- 115 1.00 31 1.75
101 0.415 0.654 0.783- 116 0.91 117 0.96
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.120 0.613 0.660- 99 0.97
115 0.768 0.526 0.769- 100 1.00
116 0.489 0.612 0.799- 101 0.91
117 0.387 0.671 0.744- 101 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.302691000 0.088213260 0.608804620
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343327570 0.347177780 0.536425420
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.328954080 0.592104560 0.617812650
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343793110 0.839363640 0.538998140
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.814068920 0.121540400 0.616674480
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836339810 0.352888820 0.535857570
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.818498900 0.656584880 0.651063760
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839511100 0.855783440 0.544621650
0.965013440 0.387033030 0.650704840
0.543094610 0.214359280 0.649721800
0.571464870 0.511547760 0.701837700
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302134250 0.186747640 0.552229680
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357037540 0.437978030 0.595015930
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196233020 0.406762580 0.513673200
0.265553040 0.071117070 0.356231120
0.151342770 0.071402110 0.637451120
0.012226590 0.145558030 0.336063180
0.896480280 0.230318110 0.658256500
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377141960 0.687154020 0.563230330
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375314980 0.944174810 0.591488130
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.184880670 0.864805070 0.519634710
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924860900 0.538384990 0.679131620
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.783956890 0.200298900 0.556000330
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920689920 0.428308920 0.585849480
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.703982380 0.435875000 0.514495420
0.757023620 0.098367930 0.359767150
0.668291840 0.096910120 0.650918690
0.506479600 0.186823210 0.337860890
0.392620170 0.148959610 0.662317860
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834722990 0.718633900 0.585247780
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886357750 0.978068130 0.593572470
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691284570 0.906854950 0.519198990
0.774439330 0.622893030 0.359716800
0.669403970 0.578018780 0.651324290
0.518404930 0.682313640 0.334156250
0.420953290 0.594917740 0.679682200
0.564338990 0.341346420 0.693692850
0.541749290 0.268958380 0.582938880
0.829180980 0.779368060 0.698857010
0.121318890 0.366114440 0.673297200
0.169920610 0.645024810 0.626967380
0.670260300 0.497129730 0.763944160
0.414812180 0.653624050 0.782714530
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
0.615040600 0.227581710 0.559805700
0.081798160 0.014410240 0.619128790
0.767811280 0.857411210 0.694799160
0.148688050 0.269344890 0.674861500
0.119911550 0.613088520 0.660457890
0.767912150 0.525639770 0.768806880
0.489097890 0.612476110 0.799171820
0.387342080 0.670935880 0.744167480
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
0.30269100 0.08821326 0.60880462
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34332757 0.34717778 0.53642542
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32895408 0.59210456 0.61781265
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34379311 0.83936364 0.53899814
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81406892 0.12154040 0.61667448
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83633981 0.35288882 0.53585757
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81849890 0.65658488 0.65106376
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83951110 0.85578344 0.54462165
0.96501344 0.38703303 0.65070484
0.54309461 0.21435928 0.64972180
0.57146487 0.51154776 0.70183770
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30213425 0.18674764 0.55222968
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35703754 0.43797803 0.59501593
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19623302 0.40676258 0.51367320
0.26555304 0.07111707 0.35623112
0.15134277 0.07140211 0.63745112
0.01222659 0.14555803 0.33606318
0.89648028 0.23031811 0.65825650
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37714196 0.68715402 0.56323033
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37531498 0.94417481 0.59148813
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18488067 0.86480507 0.51963471
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92486090 0.53838499 0.67913162
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78395689 0.20029890 0.55600033
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92068992 0.42830892 0.58584948
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70398238 0.43587500 0.51449542
0.75702362 0.09836793 0.35976715
0.66829184 0.09691012 0.65091869
0.50647960 0.18682321 0.33786089
0.39262017 0.14895961 0.66231786
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83472299 0.71863390 0.58524778
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88635775 0.97806813 0.59357247
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69128457 0.90685495 0.51919899
0.77443933 0.62289303 0.35971680
0.66940397 0.57801878 0.65132429
0.51840493 0.68231364 0.33415625
0.42095329 0.59491774 0.67968220
0.56433899 0.34134642 0.69369285
0.54174929 0.26895838 0.58293888
0.82918098 0.77936806 0.69885701
0.12131889 0.36611444 0.67329720
0.16992061 0.64502481 0.62696738
0.67026030 0.49712973 0.76394416
0.41481218 0.65362405 0.78271453
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
0.61504060 0.22758171 0.55980570
0.08179816 0.01441024 0.61912879
0.76781128 0.85741121 0.69479916
0.14868805 0.26934489 0.67486150
0.11991155 0.61308852 0.66045789
0.76791215 0.52563977 0.76880688
0.48909789 0.61247611 0.79917182
0.38734208 0.67093588 0.74416748
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94951797 0.85957823 14.26287982
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34549371 3.38301139 12.56720308
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.20543382 5.76965631 14.47391706
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35003008 8.17902790 12.62747594
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93254806 1.18432855 14.44725238
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.14956274 3.43866159 12.55389968
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.97571520 6.39797318 15.25291343
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18046480 8.33902769 12.75922174
9.40339976 3.77137369 15.24450477
5.29208767 2.08878542 15.22147442
5.56853656 4.98468507 16.44242905
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94409281 1.81972876 12.93746023
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47908804 4.26779808 13.93984280
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91215734 3.96362474 12.03417135
2.58763380 0.69298749 8.34566869
1.47473238 0.69576501 14.93400086
0.11913981 1.41836402 7.87318064
8.73559072 2.24429337 15.42142264
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67499194 6.69584866 13.19517994
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65718927 9.20034148 13.85719463
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80153641 8.42693734 12.17383570
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01214057 5.24619563 15.91047827
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63912680 1.95177658 13.02579781
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97149720 4.17357918 13.72509415
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.85982959 4.24730548 12.05343406
7.37668040 0.95852859 8.42850966
6.51204954 0.94432322 15.24951478
4.93529930 1.82046514 7.91529682
3.82581657 1.45151011 15.51657088
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13380793 7.00259868 13.71099771
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63695355 9.53060884 13.90602588
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73609806 8.83668483 12.16362779
7.54638465 6.06966901 8.42733008
6.52288649 5.63239996 15.25901704
5.05150353 6.64868245 7.82850569
4.10190356 5.79706883 15.92337708
5.49909971 3.32618875 16.25161411
5.27897844 2.62081652 13.65690554
8.07980481 7.59441177 16.37259840
1.18217009 3.56753626 15.77379135
1.65576080 6.28532816 14.68839115
6.53123085 4.84419117 17.89743932
4.04206262 6.36912190 18.33718554
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
5.99315242 2.21762901 13.11494880
0.79706745 0.14041799 14.50475117
7.48179881 8.35488920 16.27753238
1.44886394 2.62458280 15.81043927
1.16845651 5.97413073 15.47299610
7.48278172 5.12200212 18.01136157
4.76592635 5.96816321 18.72274166
3.77438518 6.53781391 17.43411759
--------------------------------------------------------------------------------------------------------
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 1356 (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) : 0.4229601E+04 (-0.2385830E+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 = 45931.39150192
-Hartree energ DENC = -76046.70236901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50913574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02840377
eigenvalues EBANDS = -1927.68590507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.60068375 eV
energy without entropy = 4229.57227998 energy(sigma->0) = 4229.59121583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4657927E+04 (-0.4563581E+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 = 45931.39150192
-Hartree energ DENC = -76046.70236901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50913574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00679160
eigenvalues EBANDS = -6585.59170334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.32672668 eV
energy without entropy = -428.33351828 energy(sigma->0) = -428.32899055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133303E+03 (-0.5110652E+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 = 45931.39150192
-Hartree energ DENC = -76046.70236901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50913574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02103247
eigenvalues EBANDS = -7098.93622222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.65700469 eV
energy without entropy = -941.67803716 energy(sigma->0) = -941.66401551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230992E+02 (-0.1226242E+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 = 45931.39150192
-Hartree energ DENC = -76046.70236901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50913574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02070254
eigenvalues EBANDS = -7111.24581332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.96692572 eV
energy without entropy = -953.98762826 energy(sigma->0) = -953.97382657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4059066E+00 (-0.4053479E+00)
number of electron 559.9999960 magnetization
augmentation part 51.9151548 magnetization
Broyden mixing:
rms(total) = 0.81028E+01 rms(broyden)= 0.80971E+01
rms(prec ) = 0.84164E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -76046.70236901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50913574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02052526
eigenvalues EBANDS = -7111.65154261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.37283230 eV
energy without entropy = -954.39335756 energy(sigma->0) = -954.37967405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1084507E+03 (-0.4722864E+02)
number of electron 559.9999970 magnetization
augmentation part 42.2402718 magnetization
Broyden mixing:
rms(total) = 0.37553E+01 rms(broyden)= 0.37530E+01
rms(prec ) = 0.37880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
1.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77355.34508415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.46609258
PAW double counting = 45744.02297584 -45347.38277685
entropy T*S EENTRO = 0.01627246
eigenvalues EBANDS = -5754.80830270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92214991 eV
energy without entropy = -845.93842237 energy(sigma->0) = -845.92757407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4289791E+00 (-0.1452180E+01)
number of electron 559.9999971 magnetization
augmentation part 41.5655081 magnetization
Broyden mixing:
rms(total) = 0.14583E+01 rms(broyden)= 0.14581E+01
rms(prec ) = 0.14864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
1.2714 1.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77562.36913200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.39091184
PAW double counting = 65143.79082127 -64746.78403324
entropy T*S EENTRO = 0.01229686
eigenvalues EBANDS = -5558.64270844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.49317080 eV
energy without entropy = -845.50546766 energy(sigma->0) = -845.49726975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3217122E+00 (-0.9535962E-01)
number of electron 559.9999970 magnetization
augmentation part 41.7758647 magnetization
Broyden mixing:
rms(total) = 0.60131E+00 rms(broyden)= 0.60129E+00
rms(prec ) = 0.61860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
1.0848 1.0848 2.5037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77660.24245759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.26762188
PAW double counting = 74935.04558979 -74538.09319332
entropy T*S EENTRO = 0.01226263
eigenvalues EBANDS = -5464.26995494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.17145864 eV
energy without entropy = -845.18372127 energy(sigma->0) = -845.17554619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4085118E-01 (-0.4254299E-01)
number of electron 559.9999970 magnetization
augmentation part 41.7015064 magnetization
Broyden mixing:
rms(total) = 0.86238E-01 rms(broyden)= 0.86193E-01
rms(prec ) = 0.96769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
2.5159 1.0344 1.0344 1.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77787.96202361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.18258276
PAW double counting = 82774.93668807 -82378.56191680
entropy T*S EENTRO = 0.01213242
eigenvalues EBANDS = -5341.84674321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13060747 eV
energy without entropy = -845.14273988 energy(sigma->0) = -845.13465160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4006008E-02 (-0.6851589E-02)
number of electron 559.9999970 magnetization
augmentation part 41.6609268 magnetization
Broyden mixing:
rms(total) = 0.59392E-01 rms(broyden)= 0.59364E-01
rms(prec ) = 0.67824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
2.5547 1.6503 1.0228 1.0228 0.6764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77811.51777981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70433439
PAW double counting = 82332.59272622 -81936.18247339
entropy T*S EENTRO = 0.01210809
eigenvalues EBANDS = -5318.85220188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13461347 eV
energy without entropy = -845.14672156 energy(sigma->0) = -845.13864950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1712595E-02 (-0.6466439E-03)
number of electron 559.9999970 magnetization
augmentation part 41.6728455 magnetization
Broyden mixing:
rms(total) = 0.33051E-01 rms(broyden)= 0.33048E-01
rms(prec ) = 0.42209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.5075 2.2438 1.0185 1.0185 1.0210 1.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77823.92035126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83576930
PAW double counting = 82125.76612534 -81729.27396124
entropy T*S EENTRO = 0.01215719
eigenvalues EBANDS = -5306.66131310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13290088 eV
energy without entropy = -845.14505806 energy(sigma->0) = -845.13695327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1314596E-02 (-0.6585570E-03)
number of electron 559.9999970 magnetization
augmentation part 41.6739659 magnetization
Broyden mixing:
rms(total) = 0.11476E-01 rms(broyden)= 0.11463E-01
rms(prec ) = 0.21109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.9422 2.5101 1.1445 1.1445 0.9073 0.9286 0.9286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77842.25555553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97917989
PAW double counting = 81805.97987307 -81409.41943503
entropy T*S EENTRO = 0.01221715
eigenvalues EBANDS = -5288.53653874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13158628 eV
energy without entropy = -845.14380343 energy(sigma->0) = -845.13565866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1330440E-02 (-0.4013485E-03)
number of electron 559.9999970 magnetization
augmentation part 41.6785469 magnetization
Broyden mixing:
rms(total) = 0.13211E-01 rms(broyden)= 0.13205E-01
rms(prec ) = 0.17701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
3.1022 2.5416 1.1520 1.1520 1.1492 1.1492 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77856.36945551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06228776
PAW double counting = 81709.74471010 -81313.13799176
entropy T*S EENTRO = 0.01226052
eigenvalues EBANDS = -5274.55340074
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13291672 eV
energy without entropy = -845.14517724 energy(sigma->0) = -845.13700356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3177246E-02 (-0.2725305E-03)
number of electron 559.9999970 magnetization
augmentation part 41.6775042 magnetization
Broyden mixing:
rms(total) = 0.91949E-02 rms(broyden)= 0.91863E-02
rms(prec ) = 0.12306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6190
3.4895 2.3944 2.3944 1.1614 1.1614 0.8936 1.0261 1.0251 1.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77864.86329514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09314434
PAW double counting = 81754.87395252 -81358.26719164
entropy T*S EENTRO = 0.01228603
eigenvalues EBANDS = -5266.09366298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13609397 eV
energy without entropy = -845.14837999 energy(sigma->0) = -845.14018931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4798099E-02 (-0.1386242E-03)
number of electron 559.9999970 magnetization
augmentation part 41.6756811 magnetization
Broyden mixing:
rms(total) = 0.44055E-02 rms(broyden)= 0.43994E-02
rms(prec ) = 0.58889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
4.8299 2.7809 2.4727 1.0755 1.0755 1.0974 1.0974 0.8872 0.9372 0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77875.33412433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13252679
PAW double counting = 81858.76200338 -81462.16267450
entropy T*S EENTRO = 0.01232431
eigenvalues EBANDS = -5255.65962062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14089207 eV
energy without entropy = -845.15321637 energy(sigma->0) = -845.14500017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1860353E-02 (-0.4280365E-04)
number of electron 559.9999970 magnetization
augmentation part 41.6745519 magnetization
Broyden mixing:
rms(total) = 0.37188E-02 rms(broyden)= 0.37176E-02
rms(prec ) = 0.43664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
5.3115 2.7957 2.4738 0.9935 0.9935 1.1359 1.1359 1.0495 1.0495 0.9414
0.8718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77879.41244531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13748577
PAW double counting = 81861.56976396 -81464.97321357
entropy T*S EENTRO = 0.01234667
eigenvalues EBANDS = -5251.58536285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14275242 eV
energy without entropy = -845.15509909 energy(sigma->0) = -845.14686798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9188294E-03 (-0.1979684E-04)
number of electron 559.9999970 magnetization
augmentation part 41.6748963 magnetization
Broyden mixing:
rms(total) = 0.24883E-02 rms(broyden)= 0.24869E-02
rms(prec ) = 0.29687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7287
5.6706 2.7938 2.4446 1.4042 1.4042 1.1631 1.0680 1.0680 0.8877 0.8877
0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77880.46871290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13371155
PAW double counting = 81850.01211592 -81453.41568699
entropy T*S EENTRO = 0.01235617
eigenvalues EBANDS = -5250.52612791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14367125 eV
energy without entropy = -845.15602742 energy(sigma->0) = -845.14778997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.7862096E-03 (-0.2776489E-05)
number of electron 559.9999970 magnetization
augmentation part 41.6750536 magnetization
Broyden mixing:
rms(total) = 0.12101E-02 rms(broyden)= 0.12098E-02
rms(prec ) = 0.15987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8767
7.0390 3.2260 2.5375 2.4181 1.1733 1.1733 1.0436 1.0436 0.9815 0.9815
0.8714 0.9540 0.9540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77881.19365485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13044540
PAW double counting = 81838.73934222 -81442.14383339
entropy T*S EENTRO = 0.01236066
eigenvalues EBANDS = -5249.79779041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14445746 eV
energy without entropy = -845.15681812 energy(sigma->0) = -845.14857768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.5649390E-03 (-0.3582170E-05)
number of electron 559.9999970 magnetization
augmentation part 41.6753342 magnetization
Broyden mixing:
rms(total) = 0.70605E-03 rms(broyden)= 0.70549E-03
rms(prec ) = 0.85025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8727
7.2396 3.3225 2.5406 2.5033 1.3271 1.3271 0.9762 0.9762 1.0461 1.0461
0.8816 0.8816 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77881.88934401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12743351
PAW double counting = 81833.85566490 -81437.26115089
entropy T*S EENTRO = 0.01237055
eigenvalues EBANDS = -5249.09866937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14502240 eV
energy without entropy = -845.15739295 energy(sigma->0) = -845.14914591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1111029E-03 (-0.3385725E-05)
number of electron 559.9999970 magnetization
augmentation part 41.6751070 magnetization
Broyden mixing:
rms(total) = 0.69632E-03 rms(broyden)= 0.69512E-03
rms(prec ) = 0.76678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8164
7.4199 3.4068 2.7499 2.4693 1.2308 1.2308 0.9759 0.9759 1.1200 1.1200
0.9570 0.8615 0.8615 0.9335 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77881.95899223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12984394
PAW double counting = 81834.41053279 -81437.81556256
entropy T*S EENTRO = 0.01237506
eigenvalues EBANDS = -5249.03200341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14513350 eV
energy without entropy = -845.15750856 energy(sigma->0) = -845.14925852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3194291E-04 (-0.3873895E-06)
number of electron 559.9999970 magnetization
augmentation part 41.6752723 magnetization
Broyden mixing:
rms(total) = 0.56025E-03 rms(broyden)= 0.56019E-03
rms(prec ) = 0.60756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7963
7.4229 3.4886 2.7545 2.4417 1.3703 1.3703 1.1890 1.0629 1.0629 0.8579
0.9046 0.9046 0.9904 0.9904 0.9648 0.9648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77881.97564543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12917149
PAW double counting = 81833.69080295 -81437.09501054
entropy T*S EENTRO = 0.01237572
eigenvalues EBANDS = -5249.01553255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14516544 eV
energy without entropy = -845.15754117 energy(sigma->0) = -845.14929068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2182361E-04 (-0.2136232E-06)
number of electron 559.9999970 magnetization
augmentation part 41.6752847 magnetization
Broyden mixing:
rms(total) = 0.26588E-03 rms(broyden)= 0.26573E-03
rms(prec ) = 0.30464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9061
7.9654 4.6073 2.9113 2.4924 2.0752 1.3069 1.3069 1.0045 1.0045 0.9695
0.9695 1.0769 1.0079 1.0079 0.9500 0.8735 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77881.98232245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12965750
PAW double counting = 81834.96719397 -81438.37105323
entropy T*S EENTRO = 0.01237684
eigenvalues EBANDS = -5249.00971281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14518727 eV
energy without entropy = -845.15756411 energy(sigma->0) = -845.14931288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1798056E-04 (-0.1633227E-06)
number of electron 559.9999970 magnetization
augmentation part 41.6752515 magnetization
Broyden mixing:
rms(total) = 0.11134E-03 rms(broyden)= 0.11117E-03
rms(prec ) = 0.13152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8803
8.1117 4.5965 2.8971 2.4952 2.2535 1.0399 1.0399 1.2865 1.2865 0.9728
0.9728 1.1590 1.0625 1.0625 0.9917 0.8822 0.8822 0.8535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77882.02669894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13040451
PAW double counting = 81835.49501693 -81438.89848890
entropy T*S EENTRO = 0.01237896
eigenvalues EBANDS = -5248.96649072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14520525 eV
energy without entropy = -845.15758421 energy(sigma->0) = -845.14933157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1656153E-05 (-0.6340541E-07)
number of electron 559.9999970 magnetization
augmentation part 41.6752515 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.39150192
-Hartree energ DENC = -77882.04133269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13058505
PAW double counting = 81835.91479985 -81439.31835143
entropy T*S EENTRO = 0.01237969
eigenvalues EBANDS = -5248.95196029
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14520690 eV
energy without entropy = -845.15758660 energy(sigma->0) = -845.14933347
--------------------------------------------------------------------------------------------------------
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 -90.2650 2 -90.2758 3 -90.1498 4 -89.9647 5 -90.0228
6 -90.2150 7 -90.3517 8 -90.1559 9 -90.2218 10 -90.2469
11 -89.9391 12 -90.3732 13 -90.2031 14 -90.2579 15 -90.4097
16 -90.2559 17 -91.1004 18 -89.9777 19 -90.3347 20 -90.1858
21 -90.4030 22 -90.2012 23 -90.1525 24 -90.6460 25 -89.9582
26 -90.5094 27 -90.1809 28 -91.1334 29 -90.7469 30 -90.5200
31 -91.1292 32 -75.4607 33 -76.2525 34 -76.1366 35 -75.9674
36 -76.4746 37 -76.0787 38 -76.1305 39 -75.7820 40 -76.0632
41 -76.1918 42 -76.0719 43 -75.7116 44 -76.1620 45 -76.2710
46 -76.1636 47 -76.6629 48 -75.4886 49 -75.9491 50 -76.0904
51 -76.0728 52 -76.4473 53 -76.1808 54 -76.1448 55 -76.1610
56 -76.0520 57 -76.2664 58 -76.0526 59 -76.3173 60 -76.0948
61 -76.0508 62 -76.5037 63 -75.4891 64 -76.4454 65 -76.1187
66 -76.8564 67 -76.5237 68 -76.3802 69 -76.1022 70 -76.5436
71 -76.0739 72 -76.3021 73 -76.0572 74 -76.4913 75 -76.2358
76 -76.6950 77 -76.2562 78 -76.2720 79 -75.5143 80 -76.0598
81 -76.0774 82 -76.4846 83 -76.5108 84 -76.1918 85 -76.1437
86 -76.8606 87 -76.0516 88 -76.4673 89 -76.0405 90 -76.4153
91 -76.1479 92 -76.0821 93 -76.1598 94 -76.1425 95 -76.2326
96 -76.3761 97 -76.2868 98 -76.2833 99 -76.0479 100 -75.9248
101 -75.2065 102 -38.9486 103 -40.6889 104 -38.9858 105 -40.6497
106 -38.9604 107 -40.7309 108 -38.9903 109 -40.7172 110 -40.3463
111 -40.2967 112 -40.5340 113 -40.1401 114 -40.0896 115 -39.9763
116 -40.4696 117 -39.5793
E-fermi : -1.8172 XC(G=0): -6.1469 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8287 2.00000
3 -21.7403 2.00000
4 -21.6348 2.00000
5 -21.5989 2.00000
6 -21.5109 2.00000
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207 -4.1975 2.00000
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248 -3.2723 2.00000
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250 -3.2324 2.00000
251 -3.2062 2.00000
252 -3.1997 2.00000
253 -3.1681 2.00000
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255 -3.1137 2.00000
256 -3.0824 2.00000
257 -3.0653 2.00000
258 -3.0420 2.00000
259 -3.0383 2.00000
260 -3.0267 2.00000
261 -3.0070 2.00000
262 -3.0027 2.00000
263 -2.9654 2.00000
264 -2.9574 2.00000
265 -2.9192 2.00000
266 -2.8649 2.00000
267 -2.8413 2.00000
268 -2.8244 2.00000
269 -2.8012 2.00000
270 -2.7764 2.00000
271 -2.7172 2.00000
272 -2.6706 2.00000
273 -2.6389 2.00000
274 -2.6153 2.00000
275 -2.5765 2.00000
276 -2.5110 2.00001
277 -2.4381 2.00010
278 -2.4338 2.00012
279 -2.3240 2.00199
280 -1.9849 1.99851
281 2.3758 -0.00000
282 3.0748 -0.00000
283 3.1892 -0.00000
284 3.7126 0.00000
285 4.3858 0.00000
286 4.4278 0.00000
287 4.4535 0.00000
288 4.4625 0.00000
289 4.6012 0.00000
290 4.6750 0.00000
291 4.8004 0.00000
292 4.9123 0.00000
293 5.1476 0.00000
294 5.2049 0.00000
295 5.2440 0.00000
296 5.3060 0.00000
297 5.3633 0.00000
298 5.3934 0.00000
299 5.4325 0.00000
300 5.4630 0.00000
301 5.5788 0.00000
302 5.6712 0.00000
303 5.6892 0.00000
304 5.7345 0.00000
305 5.7917 0.00000
306 5.8565 0.00000
307 5.9301 0.00000
308 6.0073 0.00000
309 6.0485 0.00000
310 6.1004 0.00000
311 6.1845 0.00000
312 6.2270 0.00000
313 6.2355 0.00000
314 6.2592 0.00000
315 6.3009 0.00000
316 6.3363 0.00000
317 6.3654 0.00000
318 6.4013 0.00000
319 6.4063 0.00000
320 6.4364 0.00000
321 6.5488 0.00000
322 6.5605 0.00000
323 6.5804 0.00000
324 6.6261 0.00000
325 6.6494 0.00000
326 6.6743 0.00000
327 6.7151 0.00000
328 6.7378 0.00000
329 6.7876 0.00000
330 6.8166 0.00000
331 6.8281 0.00000
332 6.8332 0.00000
333 6.8732 0.00000
334 6.8952 0.00000
335 6.9196 0.00000
336 6.9469 0.00000
337 6.9816 0.00000
338 6.9945 0.00000
339 7.0334 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8314 2.00000
3 -21.7469 2.00000
4 -21.6554 2.00000
5 -21.5534 2.00000
6 -21.5395 2.00000
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329 6.8276 0.00000
330 6.8666 0.00000
331 6.8785 0.00000
332 6.9003 0.00000
333 6.9100 0.00000
334 6.9512 0.00000
335 6.9695 0.00000
336 6.9858 0.00000
337 6.9956 0.00000
338 7.0252 0.00000
339 7.0736 0.00000
--------------------------------------------------------------------------------------------------------
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
19.205 26.800 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.800 37.402 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.987
-0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.358 -7.078 0.200 0.012 0.077 -0.081 -0.006 -0.034
-7.078 3.882 -0.118 -0.008 -0.043 0.047 0.004 0.020
0.200 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.012 -0.008 0.060 6.441 0.021 -0.016 -2.148 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.966
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-0.034 0.020 0.046 -0.009 -1.966 -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 57514.97501 57505.04983-69088.82176 -61.68246 340.23852 -111.55773
Hartree 67495.51589 67220.82249-56834.25371 11.41593 406.38837 -85.67762
E(xc) -2610.02534 -2608.54953 -2609.83835 0.66046 -0.21158 -0.20218
Local ************************118022.81810 59.26003 -772.87543 173.12123
n-local -802.20340 -796.12843 -784.88610 -10.89801 -5.51470 0.37594
augment 335.63769 331.94757 330.04620 0.77019 2.24853 1.35523
Kinetic 10528.74699 10471.60647 10437.93708 10.06409 33.30378 17.80642
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.4523149 -27.1328218 -43.4013427 9.5902400 3.5774824 -4.7786955
in kB -16.8913336 -19.5421880 -31.2594541 6.9072902 2.5766517 -3.4418155
external PRESSURE = -22.5643252 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
-----------------------------------------------------------------------------------------------
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0.846E+02 -.150E+03 -.702E+03 -.964E+02 0.172E+03 0.674E+03 0.124E+02 -.224E+02 0.281E+02 0.139E-04 0.261E-03 0.102E-02
-.536E+02 0.262E+02 -.909E+03 0.343E+02 -.443E+02 0.929E+03 0.184E+02 0.190E+02 -.204E+02 -.142E-03 -.648E-05 0.671E-03
0.113E+03 -.116E+03 -.771E+03 -.141E+03 0.130E+03 0.793E+03 0.247E+02 -.123E+02 -.205E+02 -.497E-03 0.157E-03 0.624E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 0.999E-05 -.205E-04 0.145E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.410E-04 -.737E-04 0.344E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.176E-04 0.142E-04 0.525E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.319E-04 0.437E-04 -.751E-05
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.276E-05 -.260E-04 0.376E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.813E-07 -.721E-04 0.467E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.154E-04 -.404E-05 0.809E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.513E-05 0.506E-04 0.292E-04
-.316E+02 0.390E+02 -.276E+02 0.371E+02 -.421E+02 0.230E+02 -.560E+01 0.311E+01 0.449E+01 -.201E-05 -.287E-04 0.455E-04
0.457E+02 0.546E+02 -.956E+02 -.516E+02 -.593E+02 0.921E+02 0.580E+01 0.467E+01 0.341E+01 -.862E-05 -.321E-04 0.564E-04
0.478E+02 -.750E+02 -.145E+03 -.528E+02 0.816E+02 0.145E+03 0.501E+01 -.658E+01 0.555E+00 -.359E-04 -.398E-04 0.762E-04
-.249E+02 0.747E+02 -.162E+03 0.272E+02 -.824E+02 0.162E+03 -.238E+01 0.774E+01 -.423E+00 0.231E-05 -.108E-04 0.183E-03
0.297E+02 -.424E+01 -.198E+03 -.340E+02 0.173E+01 0.205E+03 0.429E+01 0.250E+01 -.657E+01 -.981E-06 0.238E-04 0.205E-03
-.855E+02 -.202E+02 -.155E+03 0.914E+02 0.222E+02 0.155E+03 -.720E+01 -.191E+01 -.112E+01 -.164E-04 0.177E-05 0.496E-04
-.550E+02 0.237E+02 -.160E+03 0.659E+02 -.295E+02 0.165E+03 -.787E+01 0.438E+01 -.486E+01 -.874E-04 0.143E-04 0.207E-04
0.446E+02 -.462E+02 -.766E+02 -.467E+02 0.475E+02 0.678E+02 0.292E+01 -.175E+01 0.801E+01 -.440E-04 0.241E-04 0.118E-03
-----------------------------------------------------------------------------------------------
-.121E+03 -.593E+02 0.783E+02 0.448E-12 0.355E-12 0.394E-11 0.121E+03 0.594E+02 -.783E+02 -.589E-03 -.533E-03 0.266E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 -0.000975 0.071207 0.110343
3.62532 1.19678 7.19420 -0.071518 -0.050274 -0.044501
2.94952 0.85958 14.26288 -0.017572 -0.047268 -0.048916
0.96230 3.86229 3.50492 -0.007520 -0.036809 0.005928
0.89405 3.71081 10.83523 -0.186092 0.470795 -0.626128
3.40850 3.60253 5.35461 -0.013798 0.016166 -0.053340
3.34549 3.38301 12.56720 0.087828 -0.002598 0.143667
1.23929 6.13935 8.94711 -0.105802 -0.221372 0.235260
3.68274 6.07182 7.18273 -0.019097 0.001024 0.061305
3.20543 5.76966 14.47392 0.418817 -0.175315 0.292549
1.08982 8.71998 3.43246 -0.003438 -0.008146 -0.010606
0.84398 8.52481 10.85858 0.253721 -0.120771 -0.078868
3.48793 8.48349 5.35145 -0.012093 -0.030189 -0.059818
3.35003 8.17903 12.62748 0.081364 -0.047058 0.063946
6.07189 1.67656 9.05853 0.016761 -0.049856 -0.174994
8.45604 0.95268 7.21879 0.076463 -0.025226 -0.075252
7.93255 1.18433 14.44725 -0.055796 -0.016706 0.030492
5.79779 3.58460 3.47826 0.036678 -0.021950 0.012283
5.83046 4.12716 10.79817 -0.316452 0.848834 -0.217631
8.23616 3.37556 5.37470 0.017471 0.053574 -0.057706
8.14956 3.43866 12.55390 0.064369 -0.032933 -0.015358
6.14379 6.60354 9.02142 -0.063812 -0.073816 0.142284
8.51838 5.88055 7.14556 0.054073 0.024673 0.050408
7.97572 6.39797 15.25291 -0.493291 -0.169331 -0.026658
5.86898 8.46188 3.45629 0.038248 0.001338 0.029159
5.73321 9.00119 10.85066 0.317429 -0.639225 0.569913
8.33456 8.27454 5.30321 0.003869 0.003852 -0.081861
8.18046 8.33903 12.75922 0.030227 0.123301 -0.067304
9.40340 3.77137 15.24450 0.081912 -0.095198 0.051800
5.29209 2.08879 15.22147 -0.085609 0.456427 0.272017
5.56854 4.98469 16.44243 1.087916 -0.709675 -0.474662
0.68013 0.15666 2.41968 -0.009938 -0.014279 0.007972
0.77674 0.28839 10.27115 -0.116215 0.019143 -0.090658
2.92021 2.35439 6.28671 0.004137 0.014936 0.021023
2.94409 1.81973 12.93746 -0.025150 0.046808 -0.069540
1.48725 2.62644 2.51923 0.007525 0.036197 -0.000407
1.50449 2.70336 9.72062 -0.020025 -0.156377 -0.082783
4.05737 4.77897 6.27447 0.021917 -0.078875 -0.021815
3.47909 4.26780 13.93984 0.019816 -0.126828 -0.012770
4.51547 3.01862 4.31122 0.036473 -0.020713 -0.003196
4.35234 3.66185 11.25916 -0.540749 -0.672328 1.255216
2.15280 4.25210 4.55288 -0.046286 0.021698 0.004068
1.91216 3.96362 12.03417 0.052789 0.012304 0.016755
2.58763 0.69299 8.34567 0.032244 -0.003987 -0.031544
1.47473 0.69577 14.93400 -0.058216 0.009279 -0.001747
0.11914 1.41836 7.87318 -0.041380 0.027337 -0.040660
8.73559 2.24429 15.42142 0.012359 0.057089 0.015543
0.47749 5.07869 2.56876 -0.005155 -0.010922 0.011921
0.67346 5.14452 10.10211 -0.261819 0.166472 -0.465010
2.98699 7.24018 6.28258 -0.015472 0.054744 -0.020711
3.67499 6.69585 13.19518 0.144493 0.083140 0.291615
1.59822 7.43957 2.49717 0.005412 -0.004705 0.007873
1.38621 7.59228 9.65365 -0.022175 0.124083 0.043264
4.09230 9.67716 6.28416 0.018999 -0.034249 0.008505
3.65719 9.20034 13.85719 -0.009803 -0.082882 -0.070780
4.62673 7.89546 4.34654 0.018780 0.003506 0.016387
4.26854 8.48829 11.32903 0.167712 0.033123 -0.150268
2.25809 9.11915 4.50065 -0.025255 0.026105 0.015614
1.80154 8.42694 12.17384 0.080502 -0.051517 0.022178
2.68258 5.63446 8.39551 0.064158 0.022575 -0.078311
0.26254 6.26723 7.65904 -0.013426 0.063664 -0.085918
9.01214 5.24620 15.91048 -0.077271 0.117376 0.015798
5.41966 9.63397 2.44706 0.009876 -0.013003 0.001589
5.59094 0.79048 10.34187 0.076266 -0.040220 0.220397
7.94797 1.90773 6.00750 -0.027550 0.031682 0.025352
7.63913 1.95178 13.02580 0.041969 0.038115 -0.033476
6.32127 2.31611 2.53522 -0.016973 0.021198 -0.000153
6.40232 3.17232 9.60885 0.081870 -0.057395 0.180049
8.54868 4.34355 6.64167 -0.013323 -0.093221 -0.046497
8.97150 4.17358 13.72509 0.038318 0.043848 0.007792
9.48451 3.21744 4.35364 0.058915 -0.030288 -0.013917
9.20524 3.18990 11.41077 1.042764 -0.318425 -1.721549
6.96219 3.95791 4.55639 -0.048899 0.014551 0.000104
6.85983 4.24731 12.05343 0.038574 0.004311 -0.012057
7.37668 0.95853 8.42851 -0.082299 0.024919 0.065262
6.51205 0.94432 15.24951 -0.114962 0.080692 -0.011522
4.93530 1.82047 7.91530 0.065554 0.015932 0.070681
3.82582 1.45151 15.51657 0.187987 -0.011211 -0.021553
5.38295 4.77343 2.47535 -0.007435 0.001550 -0.019473
5.71103 5.65066 10.26152 -0.187348 0.065910 -0.351224
8.03299 6.78748 5.88898 -0.033043 0.045643 -0.010346
8.13381 7.00260 13.71100 0.153893 -0.130582 0.170163
6.36138 7.17899 2.51733 0.011664 0.014613 0.002173
6.30128 8.10329 9.62575 -0.007955 0.111112 -0.066331
8.65088 9.21306 6.59520 0.009850 -0.032842 0.004183
8.63695 9.53061 13.90603 0.036836 0.008755 -0.022677
9.58184 8.14126 4.28272 0.068783 -0.025236 0.001340
9.10970 8.08260 11.38462 -0.770231 0.364968 1.683537
7.06457 8.87128 4.48811 -0.062832 0.041387 -0.015748
6.73610 8.83668 12.16363 0.065320 -0.008463 0.008124
7.54638 6.06967 8.42733 -0.014982 -0.010364 -0.018955
6.52289 5.63240 15.25902 0.210580 0.191099 0.181376
5.05150 6.64868 7.82851 -0.001659 0.019614 -0.059543
4.10190 5.79707 15.92338 0.511315 -0.755144 -0.341747
5.49910 3.32619 16.25161 -0.404139 0.526056 -0.260693
5.27898 2.62082 13.65691 0.001216 -0.137786 -0.000876
8.07980 7.59441 16.37260 0.032010 -0.124288 -0.073920
1.18217 3.56754 15.77379 -0.036499 -0.051191 -0.046840
1.65576 6.28533 14.68839 0.661219 -0.066928 0.364044
6.53123 4.84419 17.89744 -1.028993 0.916858 -0.722263
4.04206 6.36912 18.33719 -3.651143 1.978347 1.391543
0.98784 1.10046 2.51593 0.002726 -0.016210 -0.010997
1.92887 2.91052 1.70251 0.007059 -0.015544 -0.000456
0.91756 5.97300 2.56970 0.008929 0.008226 -0.007644
2.02938 7.68826 1.66312 -0.000066 -0.014092 0.010830
5.75480 0.82636 2.53414 0.003843 -0.013900 -0.025922
6.69750 2.58163 1.68004 0.000962 -0.011459 0.004567
5.75744 5.69562 2.54052 0.013759 0.016147 -0.007974
6.75099 7.43171 1.66419 0.005413 -0.018718 0.008681
5.99315 2.21763 13.11495 -0.009729 -0.013159 -0.045599
0.79707 0.14042 14.50475 -0.087539 -0.044153 -0.024018
7.48180 8.35489 16.27753 0.015213 0.008550 -0.006653
1.44886 2.62458 15.81044 0.006235 0.037028 -0.003442
1.16846 5.97413 15.47300 0.007469 -0.014698 0.115624
7.48278 5.12200 18.01136 -1.296412 0.145774 -0.633383
4.76593 5.96816 18.72274 2.971904 -1.410139 0.443886
3.77439 6.53781 17.43412 0.842460 -0.477619 -0.809213
-----------------------------------------------------------------------------------
total drift: 0.062690 0.048312 0.059042
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.1452069040 eV
energy without entropy= -845.1575865966 energy(sigma->0) = -845.14933347
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.990 0.506 2.128
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.939 0.464 2.021
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.624 0.986 0.515 2.125
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.933 0.457 2.007
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.623 0.956 0.473 2.052
30 0.626 0.969 0.487 2.082
31 0.598 0.843 0.382 1.823
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
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 1.240 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.983 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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.234 2.994 0.005 4.233
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 4.196
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.243
75 1.232 3.005 0.005 4.241
76 1.241 2.951 0.007 4.199
77 1.231 3.005 0.005 4.241
78 1.245 2.970 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.005 4.206
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.970 0.006 4.217
93 1.231 3.007 0.005 4.242
94 1.239 2.921 0.005 4.164
95 1.233 2.975 0.005 4.213
96 1.246 2.981 0.011 4.237
97 1.244 2.953 0.011 4.207
98 1.246 2.955 0.011 4.212
99 1.246 2.950 0.010 4.206
100 1.238 2.911 0.008 4.157
101 1.224 3.033 0.013 4.270
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.143 0.005 0.000 0.148
116 0.167 0.008 0.001 0.176
117 0.149 0.007 0.000 0.157
--------------------------------------------------
tot 108.08 239.11 15.97 363.17
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): 1089.725
User time (sec): 905.088
System time (sec): 184.637
Elapsed time (sec): 1090.452
Maximum memory used (kb): 944388.
Average memory used (kb): N/A
Minor page faults: 317599
Major page faults: 0
Voluntary context switches: 23229