./iterations/neb0_image04_iter43_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 10:00:22
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 0.302 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 1.60 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 0.344 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.589 0.619- 39 1.62 99 1.63 51 1.65 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 0.345 0.838 0.540- 55 1.62 51 1.62 57 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 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 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.658 0.651- 92 1.62 97 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 0.857 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.576 0.508 0.698- 95 1.62 92 1.63 100 1.66 94 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 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.566- 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 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 26 1.62 14 1.63
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.862 0.519- 12 1.64 14 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 0.924 0.538 0.679- 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 0.784 0.201 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 0.429 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 0.704 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 0.101 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.147 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 0.838 0.719 0.585- 28 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.979 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 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.673 0.580 0.650- 24 1.62 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.678- 10 1.66 31 1.67
95 0.556 0.343 0.692- 30 1.61 31 1.62
96 0.541 0.269 0.582- 110 0.98 30 1.65
97 0.830 0.779 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.182 0.647 0.632- 114 0.97 10 1.63
100 0.652 0.514 0.761- 115 0.98 31 1.66
101 0.413 0.645 0.787- 116 0.98 117 1.04
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 0.227 0.560- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.122 0.613 0.662- 99 0.97
115 0.751 0.533 0.762- 100 0.98
116 0.504 0.614 0.799- 101 0.98
117 0.411 0.649 0.742- 101 1.04
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
0.301918980 0.087442870 0.608485680
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343860700 0.346851350 0.536635900
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.336068500 0.589482850 0.619427130
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345233620 0.837506820 0.539568200
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813079110 0.122713240 0.616963010
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836775590 0.353245940 0.535922240
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820070840 0.657556170 0.650651050
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840140330 0.856977090 0.544552680
0.965470540 0.386807070 0.650751600
0.540161170 0.215474730 0.649161990
0.575500890 0.507853330 0.698009110
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302191450 0.186904050 0.552251130
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358677250 0.435730260 0.595344980
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196825980 0.406897670 0.513663020
0.265553040 0.071117070 0.356231120
0.150334760 0.071861840 0.636830110
0.012226590 0.145558030 0.336063180
0.895414450 0.231741270 0.658515210
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.384005530 0.688674000 0.566163030
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375014060 0.944123920 0.591317080
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186185390 0.862011420 0.519493290
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924200560 0.537984030 0.679288640
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784382930 0.200801170 0.556058190
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921169430 0.429274920 0.585874160
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704441750 0.436093570 0.514376000
0.757023620 0.098367930 0.359767150
0.667586650 0.100773620 0.651488900
0.506479600 0.186823210 0.337860890
0.392185700 0.147083010 0.662177090
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.837912020 0.719197520 0.585145170
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885429740 0.979200940 0.593917990
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691780590 0.906835840 0.519185730
0.774439330 0.622893030 0.359716800
0.673209950 0.579840460 0.649969730
0.518404930 0.682313640 0.334156250
0.429963970 0.585597640 0.678381290
0.555700300 0.342893440 0.692226700
0.541376180 0.269003870 0.582222420
0.829578520 0.778997050 0.699068100
0.121641000 0.365680660 0.672818640
0.181789830 0.646571100 0.631564040
0.651887750 0.514489180 0.761320190
0.413136140 0.644947620 0.786841920
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
0.615259310 0.226764750 0.559658420
0.080401680 0.014451440 0.618989270
0.768844070 0.857832940 0.695048140
0.148761070 0.269042040 0.674553060
0.121935720 0.612735230 0.661726380
0.750602770 0.532714570 0.762106380
0.503755670 0.614009210 0.799179670
0.411322980 0.648834380 0.742396160
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
0.30191898 0.08744287 0.60848568
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34386070 0.34685135 0.53663590
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33606850 0.58948285 0.61942713
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34523362 0.83750682 0.53956820
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81307911 0.12271324 0.61696301
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83677559 0.35324594 0.53592224
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82007084 0.65755617 0.65065105
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84014033 0.85697709 0.54455268
0.96547054 0.38680707 0.65075160
0.54016117 0.21547473 0.64916199
0.57550089 0.50785333 0.69800911
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30219145 0.18690405 0.55225113
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35867725 0.43573026 0.59534498
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19682598 0.40689767 0.51366302
0.26555304 0.07111707 0.35623112
0.15033476 0.07186184 0.63683011
0.01222659 0.14555803 0.33606318
0.89541445 0.23174127 0.65851521
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38400553 0.68867400 0.56616303
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37501406 0.94412392 0.59131708
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18618539 0.86201142 0.51949329
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92420056 0.53798403 0.67928864
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78438293 0.20080117 0.55605819
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92116943 0.42927492 0.58587416
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70444175 0.43609357 0.51437600
0.75702362 0.09836793 0.35976715
0.66758665 0.10077362 0.65148890
0.50647960 0.18682321 0.33786089
0.39218570 0.14708301 0.66217709
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83791202 0.71919752 0.58514517
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88542974 0.97920094 0.59391799
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69178059 0.90683584 0.51918573
0.77443933 0.62289303 0.35971680
0.67320995 0.57984046 0.64996973
0.51840493 0.68231364 0.33415625
0.42996397 0.58559764 0.67838129
0.55570030 0.34289344 0.69222670
0.54137618 0.26900387 0.58222242
0.82957852 0.77899705 0.69906810
0.12164100 0.36568066 0.67281864
0.18178983 0.64657110 0.63156404
0.65188775 0.51448918 0.76132019
0.41313614 0.64494762 0.78684192
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
0.61525931 0.22676475 0.55965842
0.08040168 0.01445144 0.61898927
0.76884407 0.85783294 0.69504814
0.14876107 0.26904204 0.67455306
0.12193572 0.61273523 0.66172638
0.75060277 0.53271457 0.76210638
0.50375567 0.61400921 0.79917967
0.41132298 0.64883438 0.74239616
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94199516 0.85207131 14.25540780
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35068870 3.37983055 12.57213414
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27475901 5.74410952 14.51174058
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36406687 8.16093446 12.64083113
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92290303 1.19575708 14.45401197
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15380912 3.44214148 12.55541474
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99103269 6.40743774 15.24324459
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18659622 8.35065900 12.75760593
9.40785389 3.76917187 15.24560024
5.26350329 2.09965472 15.20835937
5.60786483 4.94868536 16.35273407
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94465019 1.82125287 12.93796275
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49506590 4.24589509 13.94755168
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91793533 3.96494110 12.03393286
2.58763380 0.69298749 8.34566869
1.46491001 0.70024476 14.91945203
0.11913981 1.41836402 7.87318064
8.72520493 2.25816109 15.42748362
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.74187277 6.71065983 13.26388629
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65425701 9.19984560 13.85318733
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81425002 8.39971512 12.17052256
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00570600 5.24228854 15.91415689
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64327827 1.95667086 13.02715334
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97616970 4.18299219 13.72567234
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86430583 4.24943530 12.05063633
7.37668040 0.95852859 8.42850966
6.50517795 0.98197040 15.26287347
4.93529930 1.82046514 7.91529682
3.82158296 1.43322392 15.51327297
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.16488285 7.00809078 13.70859380
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62791072 9.54164730 13.91412062
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74093144 8.83649861 12.16331714
7.54638465 6.06966901 8.42733008
6.55997318 5.65015099 15.22728284
5.05150353 6.64868245 7.82850569
4.18970651 5.70625080 15.89289978
5.41492155 3.34126341 16.21726562
5.27534274 2.62125979 13.64012054
8.08367856 7.59079653 16.37754375
1.18530883 3.56330937 15.76257980
1.77141828 6.30039570 14.79608023
6.35220284 5.01334721 17.83596579
4.02573075 6.28457599 18.43388071
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
5.99528360 2.20966829 13.11149837
0.78345970 0.14081946 14.50148254
7.49186265 8.35899867 16.28336541
1.44957547 2.62163173 15.80321323
1.18818068 5.97068816 15.50271388
7.31411358 5.19094124 17.85438440
4.90875645 5.98310223 18.72292557
4.00806274 6.32244983 17.39261967
--------------------------------------------------------------------------------------------------------
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 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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 1353 (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) : 0.4237247E+04 (-0.2386601E+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 = 46039.94632787
-Hartree energ DENC = -76144.98191212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19271482
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01998100
eigenvalues EBANDS = -1930.98987369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.24715428 eV
energy without entropy = 4237.22717328 energy(sigma->0) = 4237.24049394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4663746E+04 (-0.4567191E+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 = 46039.94632787
-Hartree energ DENC = -76144.98191212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19271482
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01529987
eigenvalues EBANDS = -6594.73153692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.49919008 eV
energy without entropy = -426.51448995 energy(sigma->0) = -426.50429004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5158825E+03 (-0.5136208E+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 = 46039.94632787
-Hartree energ DENC = -76144.98191212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19271482
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160177
eigenvalues EBANDS = -7110.61036736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.38171862 eV
energy without entropy = -942.39332040 energy(sigma->0) = -942.38558588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241010E+02 (-0.1236275E+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 = 46039.94632787
-Hartree energ DENC = -76144.98191212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19271482
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -7123.02046235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.79181830 eV
energy without entropy = -954.80341538 energy(sigma->0) = -954.79568399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4094778E+00 (-0.4089085E+00)
number of electron 559.9999878 magnetization
augmentation part 51.8925274 magnetization
Broyden mixing:
rms(total) = 0.81271E+01 rms(broyden)= 0.81215E+01
rms(prec ) = 0.84387E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -76144.98191212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19271482
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159701
eigenvalues EBANDS = -7123.42994004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20129607 eV
energy without entropy = -955.21289307 energy(sigma->0) = -955.20516174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081304E+03 (-0.4706034E+02)
number of electron 559.9999905 magnetization
augmentation part 42.2495813 magnetization
Broyden mixing:
rms(total) = 0.37630E+01 rms(broyden)= 0.37607E+01
rms(prec ) = 0.37956E+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 = 46039.94632787
-Hartree energ DENC = -77447.32310061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09599408
PAW double counting = 45921.70576558 -45525.08158504
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5773.14307718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07090846 eV
energy without entropy = -847.08250430 energy(sigma->0) = -847.07477374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4610037E+00 (-0.1441530E+01)
number of electron 559.9999907 magnetization
augmentation part 41.5682716 magnetization
Broyden mixing:
rms(total) = 0.14605E+01 rms(broyden)= 0.14603E+01
rms(prec ) = 0.14885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.2783 1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77653.93731818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.22302946
PAW double counting = 65599.57344823 -65202.62693026
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5577.51722874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60990474 eV
energy without entropy = -846.62150063 energy(sigma->0) = -846.61377004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3311901E+00 (-0.9762971E-01)
number of electron 559.9999906 magnetization
augmentation part 41.7824004 magnetization
Broyden mixing:
rms(total) = 0.59400E+00 rms(broyden)= 0.59399E+00
rms(prec ) = 0.61123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
1.0852 1.0852 2.4933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77749.35308140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.15756514
PAW double counting = 75621.09123935 -75224.20211126
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5485.64742128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27871469 eV
energy without entropy = -846.29031059 energy(sigma->0) = -846.28257999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4425118E-01 (-0.4120024E-01)
number of electron 559.9999906 magnetization
augmentation part 41.7062731 magnetization
Broyden mixing:
rms(total) = 0.85820E-01 rms(broyden)= 0.85772E-01
rms(prec ) = 0.96417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
2.5233 1.3800 1.0342 1.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77871.71059502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02731310
PAW double counting = 83449.80026502 -83053.49041790
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5368.53612347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23446351 eV
energy without entropy = -846.24605941 energy(sigma->0) = -846.23832881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6321900E-02 (-0.7425516E-02)
number of electron 559.9999907 magnetization
augmentation part 41.6641648 magnetization
Broyden mixing:
rms(total) = 0.61329E-01 rms(broyden)= 0.61301E-01
rms(prec ) = 0.69383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
2.5550 1.6096 1.0190 1.0190 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77894.61153297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59269554
PAW double counting = 83069.88844269 -82673.54315864
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5346.24232679
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24078541 eV
energy without entropy = -846.25238131 energy(sigma->0) = -846.24465071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.4818085E-03 (-0.6497387E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6771735 magnetization
Broyden mixing:
rms(total) = 0.35336E-01 rms(broyden)= 0.35333E-01
rms(prec ) = 0.44034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.5149 2.2024 1.0328 1.0328 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77904.80272269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69206503
PAW double counting = 82861.05895403 -82464.63502615
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5336.22866858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24030360 eV
energy without entropy = -846.25189951 energy(sigma->0) = -846.24416891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6854585E-03 (-0.7114737E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6772871 magnetization
Broyden mixing:
rms(total) = 0.11976E-01 rms(broyden)= 0.11964E-01
rms(prec ) = 0.21208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
2.9268 2.5228 1.1394 1.1394 0.9061 0.9159 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77921.80443486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83922472
PAW double counting = 82524.26246729 -82127.77054021
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5319.44280077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24098906 eV
energy without entropy = -846.25258497 energy(sigma->0) = -846.24485436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3139931E-02 (-0.4553406E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6822635 magnetization
Broyden mixing:
rms(total) = 0.13757E-01 rms(broyden)= 0.13751E-01
rms(prec ) = 0.17931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
3.1227 2.5438 1.1263 1.1263 1.1461 1.1461 0.8940 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77934.48098115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91061583
PAW double counting = 82411.21627382 -82014.67355710
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5306.89157515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24412899 eV
energy without entropy = -846.25572490 energy(sigma->0) = -846.24799430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4126547E-02 (-0.3153983E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6822525 magnetization
Broyden mixing:
rms(total) = 0.98441E-02 rms(broyden)= 0.98354E-02
rms(prec ) = 0.12656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
3.4153 2.4751 2.0385 1.1563 1.1563 1.0363 0.9217 1.0063 1.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77941.94538783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93585460
PAW double counting = 82456.61936182 -82060.07417008
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5299.45900881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24825554 eV
energy without entropy = -846.25985144 energy(sigma->0) = -846.25212084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4668351E-02 (-0.1267102E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6795099 magnetization
Broyden mixing:
rms(total) = 0.37873E-02 rms(broyden)= 0.37809E-02
rms(prec ) = 0.56983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6970
4.7116 2.7330 2.4942 1.0943 1.0943 1.0673 1.0673 0.9184 0.9184 0.8718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77950.13253814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97327390
PAW double counting = 82552.25611722 -82155.72050025
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5291.30437138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25292389 eV
energy without entropy = -846.26451980 energy(sigma->0) = -846.25678919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2407469E-02 (-0.4183512E-04)
number of electron 559.9999907 magnetization
augmentation part 41.6786212 magnetization
Broyden mixing:
rms(total) = 0.38817E-02 rms(broyden)= 0.38804E-02
rms(prec ) = 0.45679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
5.2894 2.8275 2.4732 1.0466 1.0466 1.2340 1.0125 1.0125 1.1152 0.9346
0.8756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77954.59075629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97729101
PAW double counting = 82574.82108874 -82178.28877137
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5286.84927821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25533136 eV
energy without entropy = -846.26692727 energy(sigma->0) = -846.25919666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1050514E-02 (-0.2845463E-04)
number of electron 559.9999907 magnetization
augmentation part 41.6786404 magnetization
Broyden mixing:
rms(total) = 0.28707E-02 rms(broyden)= 0.28684E-02
rms(prec ) = 0.33268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6889
5.5767 2.8096 2.4604 1.3167 1.0156 1.0156 1.1587 1.1587 1.0430 1.0430
0.8344 0.8344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77955.78771005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97226475
PAW double counting = 82560.98294400 -82164.45168429
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5285.64729105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25638188 eV
energy without entropy = -846.26797778 energy(sigma->0) = -846.26024718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.6579296E-03 (-0.3618266E-05)
number of electron 559.9999907 magnetization
augmentation part 41.6790097 magnetization
Broyden mixing:
rms(total) = 0.15081E-02 rms(broyden)= 0.15079E-02
rms(prec ) = 0.18994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8387
6.6876 3.1233 2.4847 2.4847 0.9541 0.9541 1.1720 1.1720 1.0357 1.0357
0.9633 0.9633 0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77956.44607969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96918756
PAW double counting = 82549.64109364 -82153.11005584
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5284.98628023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25703981 eV
energy without entropy = -846.26863571 energy(sigma->0) = -846.26090511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6266930E-03 (-0.4134346E-05)
number of electron 559.9999907 magnetization
augmentation part 41.6792355 magnetization
Broyden mixing:
rms(total) = 0.74202E-03 rms(broyden)= 0.74124E-03
rms(prec ) = 0.90965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8422
7.0891 3.3563 2.5675 2.4930 0.9751 0.9751 1.1821 1.1821 1.0925 1.0925
1.0205 1.0205 0.8719 0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77957.23692950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96668315
PAW double counting = 82542.43165259 -82145.90170923
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.19245828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25766650 eV
energy without entropy = -846.26926240 energy(sigma->0) = -846.26153180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.1160941E-03 (-0.3752380E-05)
number of electron 559.9999907 magnetization
augmentation part 41.6790828 magnetization
Broyden mixing:
rms(total) = 0.73502E-03 rms(broyden)= 0.73374E-03
rms(prec ) = 0.81846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8017
7.3419 3.5087 2.7827 2.4843 1.2109 1.2109 0.9696 0.9696 1.1290 1.1290
0.9372 0.9372 0.8893 0.8893 0.6362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77957.40955232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96864114
PAW double counting = 82543.85286948 -82147.32268764
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.02214803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25778259 eV
energy without entropy = -846.26937850 energy(sigma->0) = -846.26164789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4492745E-04 (-0.3517607E-06)
number of electron 559.9999907 magnetization
augmentation part 41.6791931 magnetization
Broyden mixing:
rms(total) = 0.63005E-03 rms(broyden)= 0.63001E-03
rms(prec ) = 0.68064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8032
7.3777 3.6780 2.7889 2.4520 1.6147 0.9650 0.9650 1.1849 1.1849 0.9658
0.9658 1.0494 1.0494 0.8675 0.8712 0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77957.46571620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96871120
PAW double counting = 82542.76989350 -82146.23869929
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.96711150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25782752 eV
energy without entropy = -846.26942343 energy(sigma->0) = -846.26169282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2466463E-04 (-0.2468354E-06)
number of electron 559.9999907 magnetization
augmentation part 41.6792236 magnetization
Broyden mixing:
rms(total) = 0.28744E-03 rms(broyden)= 0.28731E-03
rms(prec ) = 0.32386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8830
7.7468 4.5970 2.9260 2.4976 2.2241 0.9738 0.9738 1.1572 1.1572 0.9643
0.9643 1.0142 1.0142 1.0495 1.0424 0.8544 0.8544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77957.50319142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96918077
PAW double counting = 82545.11984903 -82148.58803909
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.93074624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25785218 eV
energy without entropy = -846.26944809 energy(sigma->0) = -846.26171749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1228720E-04 (-0.1727746E-06)
number of electron 559.9999907 magnetization
augmentation part 41.6791818 magnetization
Broyden mixing:
rms(total) = 0.12835E-03 rms(broyden)= 0.12816E-03
rms(prec ) = 0.14841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8759
7.7489 4.7423 2.8513 2.5048 2.4419 1.4243 0.9827 0.9827 1.1053 1.1053
1.1716 1.1716 0.9904 0.9904 0.9811 0.8610 0.8555 0.8555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77957.56609254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97007049
PAW double counting = 82545.88158499 -82149.34942745
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.86909472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25786447 eV
energy without entropy = -846.26946038 energy(sigma->0) = -846.26172977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2514003E-05 (-0.6986954E-07)
number of electron 559.9999907 magnetization
augmentation part 41.6791818 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.94632787
-Hartree energ DENC = -77957.59570141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97043565
PAW double counting = 82546.20621584 -82149.67428100
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.83963083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25786699 eV
energy without entropy = -846.26946289 energy(sigma->0) = -846.26173229
--------------------------------------------------------------------------------------------------------
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 -90.3304 2 -90.3119 3 -90.2157 4 -89.9588 5 -90.1037
6 -90.2296 7 -90.4172 8 -90.2058 9 -90.2553 10 -90.2723
11 -89.9323 12 -90.4730 13 -90.2175 14 -90.3657 15 -90.4662
16 -90.2943 17 -91.2291 18 -89.9721 19 -90.4020 20 -90.2013
21 -90.4988 22 -90.2554 23 -90.1864 24 -90.7245 25 -89.9523
26 -90.5901 27 -90.1958 28 -91.2499 29 -90.8371 30 -90.6178
31 -90.7882 32 -75.4456 33 -76.3484 34 -76.1621 35 -76.0446
36 -76.4576 37 -76.1444 38 -76.1545 39 -75.9258 40 -76.0673
41 -76.2517 42 -76.0768 43 -75.7673 44 -76.2109 45 -76.3508
46 -76.2141 47 -76.8112 48 -75.4732 49 -76.0148 50 -76.1144
51 -76.1544 52 -76.4277 53 -76.2298 54 -76.1699 55 -76.2212
56 -76.0559 57 -76.3272 58 -76.0573 59 -76.3746 60 -76.1386
61 -76.0908 62 -76.6209 63 -75.4745 64 -76.5182 65 -76.1441
66 -76.9792 67 -76.5089 68 -76.4397 69 -76.1290 70 -76.6390
71 -76.0786 72 -76.3959 73 -76.0628 74 -76.5690 75 -76.2860
76 -76.7953 77 -76.3009 78 -76.3652 79 -75.4980 80 -76.1236
81 -76.1001 82 -76.5956 83 -76.4934 84 -76.2558 85 -76.1720
86 -76.9896 87 -76.0552 88 -76.5878 89 -76.0458 90 -76.5235
91 -76.1942 92 -76.3289 93 -76.2020 94 -76.4724 95 -76.5470
96 -76.5255 97 -76.3832 98 -76.3785 99 -76.0412 100 -76.3783
101 -74.4551 102 -38.9327 103 -40.6656 104 -38.9687 105 -40.6229
106 -38.9455 107 -40.7116 108 -38.9731 109 -40.6942 110 -40.4776
111 -40.3811 112 -40.6048 113 -40.2536 114 -40.1186 115 -40.5413
116 -38.5842 117 -38.0380
E-fermi : -1.0821 XC(G=0): -6.1387 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8946 2.00000
3 -21.8813 2.00000
4 -21.7922 2.00000
5 -21.6687 2.00000
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250 -3.2943 2.00000
251 -3.2548 2.00000
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254 -3.2080 2.00000
255 -3.1799 2.00000
256 -3.1710 2.00000
257 -3.1482 2.00000
258 -3.1174 2.00000
259 -3.0963 2.00000
260 -3.0912 2.00000
261 -3.0674 2.00000
262 -3.0451 2.00000
263 -3.0179 2.00000
264 -3.0103 2.00000
265 -2.9930 2.00000
266 -2.9791 2.00000
267 -2.9572 2.00000
268 -2.8835 2.00000
269 -2.8543 2.00000
270 -2.8215 2.00000
271 -2.7718 2.00000
272 -2.7409 2.00000
273 -2.7059 2.00000
274 -2.6724 2.00000
275 -2.5664 2.00000
276 -2.5108 2.00000
277 -2.5079 2.00000
278 -2.4630 2.00000
279 -2.4315 2.00000
280 -1.2505 2.00006
281 2.4900 -0.00000
282 3.1252 -0.00000
283 3.6069 -0.00000
284 3.9343 -0.00000
285 4.3289 0.00000
286 4.4612 0.00000
287 4.4949 0.00000
288 4.5269 0.00000
289 4.5776 0.00000
290 4.7912 0.00000
291 4.8501 0.00000
292 4.9402 0.00000
293 5.1528 0.00000
294 5.1807 0.00000
295 5.2262 0.00000
296 5.2842 0.00000
297 5.3356 0.00000
298 5.3833 0.00000
299 5.4371 0.00000
300 5.5080 0.00000
301 5.5960 0.00000
302 5.6481 0.00000
303 5.6992 0.00000
304 5.7194 0.00000
305 5.8028 0.00000
306 5.8692 0.00000
307 5.9342 0.00000
308 6.0181 0.00000
309 6.0436 0.00000
310 6.0942 0.00000
311 6.1967 0.00000
312 6.2114 0.00000
313 6.2249 0.00000
314 6.2354 0.00000
315 6.3133 0.00000
316 6.3319 0.00000
317 6.3612 0.00000
318 6.4035 0.00000
319 6.4193 0.00000
320 6.4363 0.00000
321 6.5263 0.00000
322 6.5466 0.00000
323 6.5961 0.00000
324 6.6094 0.00000
325 6.6134 0.00000
326 6.6474 0.00000
327 6.6509 0.00000
328 6.7547 0.00000
329 6.7566 0.00000
330 6.7836 0.00000
331 6.8013 0.00000
332 6.8167 0.00000
333 6.8728 0.00000
334 6.8858 0.00000
335 6.8969 0.00000
336 6.9286 0.00000
337 6.9607 0.00000
338 6.9990 0.00000
339 7.0236 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9671 2.00000
3 -21.8146 2.00000
4 -21.7628 2.00000
5 -21.7167 2.00000
6 -21.6240 2.00000
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339 7.0477 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
19.213 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.417 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.000 -0.000 4.284 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.005 7.989 -0.000 0.000 14.910 -0.001 0.000
-0.000 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.017 0.076 -0.081 -0.008 -0.033
-7.077 3.881 -0.117 -0.012 -0.042 0.046 0.005 0.019
0.198 -0.117 5.979 0.060 -0.120 -1.969 -0.016 0.046
0.017 -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 -1.969 -0.015 0.046 0.668 0.005 -0.018
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-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57612.28180 57516.37576-69088.89975 -43.00450 393.91696 -149.04033
Hartree 67541.85766 67212.32802-56796.51606 12.22019 440.40770 -97.28119
E(xc) -2610.96896 -2609.65531 -2610.98236 0.67848 -0.12185 -0.48603
Local ************************117978.75861 45.29641 -854.59813 212.02793
n-local -800.40188 -794.16246 -781.13193 -10.18300 -5.42279 1.54938
augment 335.23198 332.11216 329.91743 0.30381 1.89106 1.97174
Kinetic 10529.25765 10480.05294 10442.49540 3.62890 28.88080 27.73780
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7845281 -22.2089577 -42.7614674 8.9402934 4.9537537 -3.5206959
in kB -12.0889160 -15.9958160 -30.7985893 6.4391715 3.5678996 -2.5357518
external PRESSURE = -19.6277738 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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0.957E+02 -.156E+03 -.725E+03 -.104E+03 0.181E+03 0.701E+03 0.826E+01 -.250E+02 0.235E+02 -.192E-04 0.214E-03 0.851E-03
-.610E+02 0.163E+02 -.929E+03 0.388E+02 -.251E+02 0.957E+03 0.219E+02 0.918E+01 -.285E+02 -.144E-03 0.666E-04 0.868E-03
0.139E+03 -.112E+03 -.761E+03 -.175E+03 0.123E+03 0.783E+03 0.347E+02 -.103E+02 -.233E+02 -.622E-03 0.219E-03 0.961E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.906E-05 -.416E-04 -.258E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.131E-04 -.155E-04 -.114E-03
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.201E-05 -.102E-04 -.181E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.986E-05 0.469E-04 -.135E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.377E-05 -.459E-04 -.950E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.293E-04 -.236E-04 -.849E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.217E-04 -.297E-04 0.162E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.200E-04 0.556E-04 -.976E-04
-.324E+02 0.404E+02 -.279E+02 0.381E+02 -.435E+02 0.235E+02 -.564E+01 0.317E+01 0.438E+01 0.429E-04 -.474E-04 0.248E-06
0.457E+02 0.552E+02 -.961E+02 -.516E+02 -.599E+02 0.928E+02 0.583E+01 0.470E+01 0.331E+01 0.329E-04 -.144E-04 0.786E-04
0.466E+02 -.760E+02 -.145E+03 -.515E+02 0.825E+02 0.145E+03 0.491E+01 -.658E+01 0.533E+00 -.171E-04 -.715E-04 0.107E-03
-.240E+02 0.751E+02 -.162E+03 0.264E+02 -.829E+02 0.163E+03 -.238E+01 0.780E+01 -.459E+00 0.132E-04 0.614E-04 0.183E-03
0.380E+02 -.283E+01 -.192E+03 -.428E+02 0.126E+00 0.199E+03 0.510E+01 0.263E+01 -.594E+01 0.238E-04 0.382E-04 0.163E-03
-.912E+02 -.135E+02 -.153E+03 0.988E+02 0.151E+02 0.154E+03 -.798E+01 -.141E+01 -.446E+00 0.376E-04 0.337E-04 0.108E-03
-.550E+02 0.613E+01 -.150E+03 0.622E+02 -.852E+01 0.153E+03 -.729E+01 0.252E+01 -.271E+01 -.103E-03 0.303E-04 0.101E-03
0.255E+02 -.363E+02 -.875E+02 -.261E+02 0.368E+02 0.838E+02 0.530E+00 -.410E+00 0.619E+01 -.705E-04 0.534E-04 0.209E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.478E+02 0.947E+02 0.526E-12 -.782E-13 -.938E-12 0.139E+03 0.479E+02 -.947E+02 -.666E-03 0.464E-03 0.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.020069 0.089947 0.054550
3.62532 1.19678 7.19420 -0.071584 -0.051673 -0.083091
2.94200 0.85207 14.25541 -0.037964 -0.011921 -0.012427
0.96230 3.86229 3.50492 -0.005581 -0.035103 -0.032287
0.89405 3.71081 10.83523 -0.056814 0.498894 -0.559925
3.40850 3.60253 5.35461 -0.014788 0.018149 -0.090494
3.35069 3.37983 12.57213 0.036521 -0.039824 -0.142452
1.23929 6.13935 8.94711 -0.099298 -0.207013 0.200525
3.68274 6.07182 7.18273 -0.022807 -0.000782 0.026864
3.27476 5.74411 14.51174 -0.116722 -0.000518 -0.256076
1.08982 8.71998 3.43246 -0.000636 -0.011171 -0.049429
0.84398 8.52481 10.85858 0.468805 -0.222929 -0.014338
3.48793 8.48349 5.35145 -0.013417 -0.031445 -0.097191
3.36407 8.16093 12.64083 0.042806 -0.036952 -0.085263
6.07189 1.67656 9.05853 0.016511 -0.042897 -0.213333
8.45604 0.95268 7.21879 0.069330 -0.031240 -0.117595
7.92290 1.19576 14.45401 -0.029154 0.016683 0.035931
5.79779 3.58460 3.47826 0.035843 -0.019119 -0.025115
5.83046 4.12716 10.79817 -0.301803 0.842686 -0.237876
8.23616 3.37556 5.37470 0.017572 0.058935 -0.095889
8.15381 3.44214 12.55541 0.052200 0.071959 -0.022248
6.14379 6.60354 9.02142 -0.063821 -0.081011 0.106570
8.51838 5.88055 7.14556 0.053345 0.020318 0.014569
7.99103 6.40744 15.24324 0.088545 0.068695 0.009030
5.86898 8.46188 3.45629 0.037907 -0.001062 -0.008444
5.73321 9.00119 10.85066 0.321647 -0.656870 0.555448
8.33456 8.27454 5.30321 0.004058 0.005036 -0.121090
8.18660 8.35066 12.75761 0.016634 -0.003508 0.041193
9.40785 3.76917 15.24560 0.051394 0.112402 -0.057163
5.26350 2.09965 15.20836 0.087139 -0.067504 -0.045786
5.60786 4.94869 16.35273 0.149308 -0.083880 -0.436206
0.68013 0.15666 2.41968 -0.010055 -0.017707 0.021628
0.77674 0.28839 10.27115 -0.110812 -0.022725 -0.006951
2.92021 2.35439 6.28671 0.004844 0.004506 0.040177
2.94465 1.82125 12.93796 -0.066394 -0.060512 -0.079521
1.48725 2.62644 2.51923 0.005719 0.040060 0.013326
1.50449 2.70336 9.72062 -0.029222 -0.157449 -0.067056
4.05737 4.77897 6.27447 0.023466 -0.070621 -0.004190
3.49507 4.24590 13.94755 -0.060650 0.045675 -0.026993
4.51547 3.01862 4.31122 0.028418 -0.022171 0.015317
4.35234 3.66185 11.25916 -0.514863 -0.654241 1.261904
2.15280 4.25210 4.55288 -0.036549 0.019915 0.023218
1.91794 3.96494 12.03393 0.019678 0.004806 0.010442
2.58763 0.69299 8.34567 0.017419 -0.004821 -0.009157
1.46491 0.70024 14.91945 -0.110478 -0.004768 0.011900
0.11914 1.41836 7.87318 -0.029058 0.024554 -0.014105
8.72520 2.25816 15.42748 -0.003342 -0.043628 0.038460
0.47749 5.07869 2.56876 -0.005349 -0.016613 0.026915
0.67346 5.14452 10.10211 -0.268018 0.150815 -0.440125
2.98699 7.24018 6.28258 -0.014257 0.046022 -0.003201
3.74187 6.71066 13.26389 0.096117 -0.022919 0.029907
1.59822 7.43957 2.49717 0.002896 0.001113 0.023193
1.38621 7.59228 9.65365 -0.048499 0.126887 0.020351
4.09230 9.67716 6.28416 0.019809 -0.024414 0.027674
3.65426 9.19985 13.85319 0.027897 -0.001092 -0.006405
4.62673 7.89546 4.34654 0.010736 0.003143 0.035118
4.26854 8.48829 11.32903 0.133633 -0.076727 0.009724
2.25809 9.11915 4.50065 -0.015613 0.025642 0.035308
1.81425 8.39972 12.17052 0.031667 -0.103143 0.008344
2.68258 5.63446 8.39551 0.056814 0.020893 -0.061461
0.26254 6.26723 7.65904 -0.008177 0.061252 -0.071022
9.00571 5.24229 15.91416 0.052724 0.088373 0.052608
5.41966 9.63397 2.44706 0.011423 -0.016199 0.015411
5.59094 0.79048 10.34187 0.078834 -0.056632 0.248491
7.94797 1.90773 6.00750 -0.025211 0.021224 0.045456
7.64328 1.95667 13.02715 -0.000354 0.023632 0.001405
6.32127 2.31611 2.53522 -0.017174 0.024298 0.011873
6.40232 3.17232 9.60885 0.082692 -0.057379 0.190340
8.54868 4.34355 6.64167 -0.011970 -0.086126 -0.028861
8.97617 4.18299 13.72567 0.038212 -0.039075 0.001400
9.48451 3.21744 4.35364 0.048924 -0.033816 0.005263
9.20524 3.18990 11.41077 1.094080 -0.327190 -1.727793
6.96219 3.95791 4.55639 -0.038725 0.012452 0.019264
6.86431 4.24944 12.05064 0.031376 0.002282 0.015373
7.37668 0.95853 8.42851 -0.088478 0.025445 0.084881
6.50518 0.98197 15.26287 -0.111986 -0.034098 -0.061070
4.93530 1.82047 7.91530 0.075331 0.015425 0.089831
3.82158 1.43322 15.51327 -0.007120 -0.014297 -0.074276
5.38295 4.77343 2.47535 -0.005441 -0.004428 -0.003805
5.71103 5.65066 10.26152 -0.193791 0.065670 -0.336936
8.03299 6.78748 5.88898 -0.031735 0.037467 0.007716
8.16488 7.00809 13.70859 0.178938 0.040204 0.039196
6.36138 7.17899 2.51733 0.011397 0.019827 0.016112
6.30128 8.10329 9.62575 -0.000662 0.123479 -0.048215
8.65088 9.21306 6.59520 0.011602 -0.022249 0.025523
8.62791 9.54165 13.91412 0.027146 -0.030511 -0.018475
9.58184 8.14126 4.28272 0.058365 -0.027427 0.020963
9.10970 8.08260 11.38462 -0.694472 0.443861 1.657213
7.06457 8.87128 4.48811 -0.052771 0.040708 0.003494
6.74093 8.83650 12.16332 -0.007810 0.024048 -0.006999
7.54638 6.06967 8.42733 -0.023289 -0.007446 0.000115
6.55997 5.65015 15.22728 0.025014 -0.294668 -0.232315
5.05150 6.64868 7.82851 0.009134 0.021676 -0.040929
4.18971 5.70625 15.89290 0.109543 0.056823 0.326949
5.41492 3.34126 16.21727 0.281302 -0.116396 -0.118869
5.27534 2.62126 13.64012 0.042767 -0.184719 0.016689
8.08368 7.59080 16.37754 -0.025578 -0.038997 -0.127473
1.18531 3.56331 15.76258 0.026437 0.010380 -0.024158
1.77142 6.30040 14.79608 0.030953 0.082802 0.163126
6.35220 5.01335 17.83597 -0.257003 0.436298 -0.177889
4.02573 6.28458 18.43388 -0.504735 0.343256 -1.298660
0.98784 1.10046 2.51593 0.003420 -0.015424 -0.014722
1.92887 2.91052 1.70251 0.007626 -0.015615 -0.006930
0.91756 5.97300 2.56970 0.010324 0.009708 -0.012525
2.02938 7.68826 1.66312 0.000682 -0.016332 0.003075
5.75480 0.82636 2.53414 0.003744 -0.013877 -0.029379
6.69750 2.58163 1.68004 0.000256 -0.011637 0.000153
5.75744 5.69562 2.54052 0.013611 0.016777 -0.012586
6.75099 7.43171 1.66419 0.004433 -0.020204 0.002717
5.99528 2.20967 13.11150 -0.019496 -0.010876 -0.067992
0.78346 0.14082 14.50148 -0.065660 -0.040780 -0.016330
7.49186 8.35900 16.28337 0.079319 -0.087825 0.016733
1.44958 2.62163 15.80321 0.036477 -0.039857 0.009713
1.18818 5.97069 15.50271 0.226372 -0.070620 0.152215
7.31411 5.19094 17.85438 -0.289858 0.137679 -0.112337
4.90876 5.98310 18.72293 -0.101077 0.132192 -0.273598
4.00806 6.32245 17.39262 -0.021083 0.039701 2.526140
-----------------------------------------------------------------------------------
total drift: 0.034240 0.094435 0.065247
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2578669858 eV
energy without entropy= -846.2694628909 energy(sigma->0) = -846.26173229
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.633 0.993 0.509 2.135
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.606 0.929 0.475 2.009
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.964 0.492 2.075
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.478 2.051
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 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 0.620 0.947 0.470 2.037
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.624 0.960 0.477 2.061
30 0.629 0.982 0.499 2.111
31 0.617 0.947 0.473 2.037
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 1.235 2.982 0.006 4.223
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 4.233
39 1.236 3.006 0.006 4.248
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 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.223
46 1.230 3.004 0.005 4.240
47 1.236 2.963 0.006 4.205
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 1.234 2.986 0.006 4.226
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 2.992 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
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 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.243 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 2.996 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 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.240 2.955 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.245 2.972 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 1.230 2.973 0.005 4.207
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 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.240 2.992 0.006 4.238
93 1.231 3.007 0.005 4.242
94 1.234 2.977 0.005 4.216
95 1.233 3.003 0.005 4.241
96 1.246 2.981 0.011 4.238
97 1.244 2.951 0.011 4.205
98 1.246 2.958 0.011 4.215
99 1.240 2.968 0.010 4.218
100 1.241 2.953 0.010 4.204
101 1.247 2.917 0.013 4.177
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 0.151 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.149 0.006 0.000 0.155
116 0.154 0.006 0.000 0.160
117 0.136 0.005 0.000 0.141
--------------------------------------------------
tot 108.10 239.32 16.12 363.55
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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): 1073.070
User time (sec): 884.532
System time (sec): 188.538
Elapsed time (sec): 1073.973
Maximum memory used (kb): 943772.
Average memory used (kb): N/A
Minor page faults: 314844
Major page faults: 0
Voluntary context switches: 22780