./iterations/neb0_image04_iter29_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 05:10:56
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 1.65
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.60 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 0.334 0.591 0.619- 39 1.62 99 1.64 51 1.65 94 1.69
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 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.838 0.539- 51 1.62 57 1.62 55 1.62 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 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 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 0.817 0.657 0.651- 92 1.61 97 1.63 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
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 1.65 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.217 0.650- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.576 0.509 0.701- 95 1.62 92 1.63 100 1.68 94 1.72
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 0.358 0.437 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 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 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 0.379 0.688 0.565- 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- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.864 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 0.924 0.539 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 0.200 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 0.920 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 0.515- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.099 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.62 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.836 0.718 0.586- 28 1.65 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.71
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 0.671 0.580 0.652- 24 1.61 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.427 0.590 0.680- 10 1.69 31 1.72
95 0.558 0.345 0.693- 30 1.61 31 1.62
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.176 0.645 0.629- 114 0.97 10 1.64
100 0.664 0.502 0.762- 115 0.98 31 1.68
101 0.411 0.652 0.785- 116 0.99 117 1.03
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 0.081 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.119 0.614 0.660- 99 0.97
115 0.761 0.528 0.765- 100 0.98
116 0.499 0.610 0.797- 101 0.99
117 0.408 0.654 0.742- 101 1.03
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
0.302744620 0.087899320 0.608701610
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343839830 0.347412930 0.536777610
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.333646480 0.591077800 0.619280320
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344226900 0.838498820 0.539202900
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813063080 0.121716360 0.616836190
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836717730 0.352965180 0.535851010
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.817105110 0.656770170 0.651015100
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839726440 0.856091720 0.544680930
0.965587440 0.387234750 0.650700830
0.541949420 0.216744930 0.650132240
0.575915530 0.509017700 0.700952360
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302342060 0.187002470 0.552120670
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357583160 0.437177420 0.595402980
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196507030 0.406785500 0.513804830
0.265553040 0.071117070 0.356231120
0.150651170 0.071827260 0.637230920
0.012226590 0.145558030 0.336063180
0.895995040 0.230895480 0.658332690
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.379309650 0.687706040 0.564622950
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374922370 0.943810010 0.591371010
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185306640 0.864292910 0.519649400
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924259510 0.539223840 0.679124010
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784261190 0.200464290 0.555943550
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920499790 0.428876530 0.585931290
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704204990 0.436038920 0.514500290
0.757023620 0.098367930 0.359767150
0.666863100 0.098876420 0.651082920
0.506479600 0.186823210 0.337860890
0.393855950 0.148194280 0.662247870
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835544690 0.718347930 0.585644760
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886551910 0.978477590 0.593519900
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691539640 0.907011470 0.519233300
0.774439330 0.622893030 0.359716800
0.670547690 0.579858310 0.651845020
0.518404930 0.682313640 0.334156250
0.427047620 0.589832340 0.679859740
0.557762150 0.344809060 0.692835310
0.541951230 0.268592370 0.583255630
0.829021970 0.778637340 0.698599250
0.121417390 0.365696810 0.672990160
0.176328060 0.644916090 0.628809580
0.663759140 0.502202660 0.762462360
0.410924820 0.652198740 0.785382390
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
0.614959310 0.227704590 0.559899900
0.080904710 0.014400610 0.619000580
0.768593210 0.857341450 0.694932110
0.148729010 0.269110140 0.674657880
0.119435280 0.613525380 0.660410140
0.761075580 0.528082530 0.765265500
0.498541580 0.610225740 0.797105020
0.408497100 0.653848120 0.741575530
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
0.30274462 0.08789932 0.60870161
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34383983 0.34741293 0.53677761
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33364648 0.59107780 0.61928032
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34422690 0.83849882 0.53920290
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81306308 0.12171636 0.61683619
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83671773 0.35296518 0.53585101
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81710511 0.65677017 0.65101510
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83972644 0.85609172 0.54468093
0.96558744 0.38723475 0.65070083
0.54194942 0.21674493 0.65013224
0.57591553 0.50901770 0.70095236
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30234206 0.18700247 0.55212067
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35758316 0.43717742 0.59540298
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19650703 0.40678550 0.51380483
0.26555304 0.07111707 0.35623112
0.15065117 0.07182726 0.63723092
0.01222659 0.14555803 0.33606318
0.89599504 0.23089548 0.65833269
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37930965 0.68770604 0.56462295
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37492237 0.94381001 0.59137101
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18530664 0.86429291 0.51964940
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92425951 0.53922384 0.67912401
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78426119 0.20046429 0.55594355
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92049979 0.42887653 0.58593129
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70420499 0.43603892 0.51450029
0.75702362 0.09836793 0.35976715
0.66686310 0.09887642 0.65108292
0.50647960 0.18682321 0.33786089
0.39385595 0.14819428 0.66224787
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83554469 0.71834793 0.58564476
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88655191 0.97847759 0.59351990
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69153964 0.90701147 0.51923330
0.77443933 0.62289303 0.35971680
0.67054769 0.57985831 0.65184502
0.51840493 0.68231364 0.33415625
0.42704762 0.58983234 0.67985974
0.55776215 0.34480906 0.69283531
0.54195123 0.26859237 0.58325563
0.82902197 0.77863734 0.69859925
0.12141739 0.36569681 0.67299016
0.17632806 0.64491609 0.62880958
0.66375914 0.50220266 0.76246236
0.41092482 0.65219874 0.78538239
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
0.61495931 0.22770459 0.55989990
0.08090471 0.01440061 0.61900058
0.76859321 0.85734145 0.69493211
0.14872901 0.26911014 0.67465788
0.11943528 0.61352538 0.66041014
0.76107558 0.52808253 0.76526550
0.49854158 0.61022574 0.79710502
0.40849710 0.65384812 0.74157553
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95004046 0.85651910 14.26046653
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35048533 3.38530276 12.57545408
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.25115807 5.75965123 14.50830117
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35425707 8.17060082 12.63227300
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92274683 1.18604316 14.45104087
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15324531 3.43940566 12.55374599
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.96213367 6.39977870 15.25177344
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18256314 8.34203167 12.76061053
9.40899300 3.77333932 15.24441082
5.28092857 2.11203196 15.23109008
5.61190522 4.96003135 16.42168759
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94611778 1.82221191 12.93490638
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48440474 4.25999668 13.94891049
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91482738 3.96384808 12.03725514
2.58763380 0.69298749 8.34566869
1.46799321 0.69990781 14.92884208
0.11913981 1.41836402 7.87318064
8.73086239 2.24991944 15.42320759
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.69611461 6.70122772 13.22780579
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65336355 9.19678676 13.85445078
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80568720 8.42194669 12.17417986
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00628043 5.25436965 15.91029999
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64209200 1.95338819 13.02446759
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.96964451 4.17911015 13.72701076
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86199877 4.24890277 12.05354815
7.37668040 0.95852859 8.42850966
6.49812744 0.96348348 15.25336230
4.93529930 1.82046514 7.91529682
3.83785841 1.44405249 15.51493118
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.14181483 6.99981210 13.72029803
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63884551 9.53459875 13.90479429
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73858354 8.83821001 12.16443160
7.54638465 6.06966901 8.42733008
6.53403127 5.65032493 15.27121654
5.05150353 6.64868245 7.82850569
4.16128866 5.74751507 15.92753643
5.43501287 3.35992982 16.23152394
5.28094621 2.61725000 13.66432626
8.07825536 7.58729140 16.36655968
1.18312990 3.56346674 15.76659811
1.71819704 6.28426875 14.73154962
6.46788146 4.89362342 17.86272418
4.00418294 6.35523323 18.39968731
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
5.99236030 2.21882639 13.11715569
0.78836138 0.14032415 14.50174751
7.48941819 8.35420944 16.28064709
1.44926307 2.62229532 15.80566892
1.16381559 5.97838763 15.47187743
7.41616400 5.14580516 17.92839525
4.85794869 5.94623488 18.67432133
3.98052646 6.37130531 17.37339421
--------------------------------------------------------------------------------------------------------
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 426163. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12097. 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 1364 (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) : 0.4233758E+04 (-0.2386193E+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 = 45939.35849205
-Hartree energ DENC = -76049.79755632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89890280
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02130372
eigenvalues EBANDS = -1928.78300000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.75805866 eV
energy without entropy = 4233.73675494 energy(sigma->0) = 4233.75095742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662576E+04 (-0.4567993E+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 = 45939.35849205
-Hartree energ DENC = -76049.79755632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89890280
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01593696
eigenvalues EBANDS = -6591.35391269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.81822080 eV
energy without entropy = -428.83415776 energy(sigma->0) = -428.82353312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133939E+03 (-0.5111343E+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 = 45939.35849205
-Hartree energ DENC = -76049.79755632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89890280
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160397
eigenvalues EBANDS = -7104.74351295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.21215404 eV
energy without entropy = -942.22375801 energy(sigma->0) = -942.21602203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1229022E+02 (-0.1224336E+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 = 45939.35849205
-Hartree energ DENC = -76049.79755632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89890280
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160192
eigenvalues EBANDS = -7117.03373575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.50237889 eV
energy without entropy = -954.51398081 energy(sigma->0) = -954.50624620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4035650E+00 (-0.4029857E+00)
number of electron 559.9999967 magnetization
augmentation part 51.8868275 magnetization
Broyden mixing:
rms(total) = 0.81166E+01 rms(broyden)= 0.81109E+01
rms(prec ) = 0.84287E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -76049.79755632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89890280
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160164
eigenvalues EBANDS = -7117.43730051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.90594394 eV
energy without entropy = -954.91754557 energy(sigma->0) = -954.90981115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081600E+03 (-0.4707829E+02)
number of electron 559.9999975 magnetization
augmentation part 42.2349321 magnetization
Broyden mixing:
rms(total) = 0.37586E+01 rms(broyden)= 0.37563E+01
rms(prec ) = 0.37913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
1.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77354.26032683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78252934
PAW double counting = 45854.04425104 -45457.38678813
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5765.01285120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74592686 eV
energy without entropy = -846.75752273 energy(sigma->0) = -846.74979215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4571937E+00 (-0.1439637E+01)
number of electron 559.9999977 magnetization
augmentation part 41.5564912 magnetization
Broyden mixing:
rms(total) = 0.14591E+01 rms(broyden)= 0.14589E+01
rms(prec ) = 0.14871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.2762 1.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77560.93348992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.81936069
PAW double counting = 65420.59770579 -65023.59144536
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5569.26812329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28873315 eV
energy without entropy = -846.30032906 energy(sigma->0) = -846.29259845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3279663E+00 (-0.9754557E-01)
number of electron 559.9999977 magnetization
augmentation part 41.7697861 magnetization
Broyden mixing:
rms(total) = 0.59608E+00 rms(broyden)= 0.59607E+00
rms(prec ) = 0.61328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
1.0854 1.0854 2.4991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77657.38856818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.73578777
PAW double counting = 75359.94848577 -74962.99035847
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5476.35337266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96076681 eV
energy without entropy = -845.97236273 energy(sigma->0) = -845.96463212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4190589E-01 (-0.4160990E-01)
number of electron 559.9999977 magnetization
augmentation part 41.6935585 magnetization
Broyden mixing:
rms(total) = 0.85910E-01 rms(broyden)= 0.85863E-01
rms(prec ) = 0.96355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
2.5200 1.3753 1.0338 1.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77781.73206438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.62170571
PAW double counting = 83188.60887219 -82792.22738800
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5357.27724539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91886092 eV
energy without entropy = -845.93045683 energy(sigma->0) = -845.92272623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5999925E-02 (-0.7245275E-02)
number of electron 559.9999977 magnetization
augmentation part 41.6526944 magnetization
Broyden mixing:
rms(total) = 0.60845E-01 rms(broyden)= 0.60817E-01
rms(prec ) = 0.68952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
2.5530 1.6106 1.0195 1.0195 0.6582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77804.56481835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15791679
PAW double counting = 82779.65794574 -82383.24033662
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5335.02282736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92486085 eV
energy without entropy = -845.93645676 energy(sigma->0) = -845.92872615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6798648E-03 (-0.6568100E-03)
number of electron 559.9999977 magnetization
augmentation part 41.6651752 magnetization
Broyden mixing:
rms(total) = 0.34967E-01 rms(broyden)= 0.34963E-01
rms(prec ) = 0.43709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.5144 2.2114 1.0286 1.0286 1.0076 1.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77815.35417721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26704850
PAW double counting = 82576.00687987 -82179.51126934
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5324.41992176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92418098 eV
energy without entropy = -845.93577689 energy(sigma->0) = -845.92804629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2048924E-03 (-0.6871738E-03)
number of electron 559.9999977 magnetization
augmentation part 41.6652753 magnetization
Broyden mixing:
rms(total) = 0.11816E-01 rms(broyden)= 0.11804E-01
rms(prec ) = 0.21157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
2.9258 2.5178 1.1402 1.1402 0.9100 0.9127 0.9127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77832.90319172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41635707
PAW double counting = 82243.35358088 -81846.79029448
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5307.08809658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92438587 eV
energy without entropy = -845.93598179 energy(sigma->0) = -845.92825118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2539197E-02 (-0.4359179E-03)
number of electron 559.9999977 magnetization
augmentation part 41.6703432 magnetization
Broyden mixing:
rms(total) = 0.13542E-01 rms(broyden)= 0.13536E-01
rms(prec ) = 0.17847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
3.1053 2.5460 1.1349 1.1349 1.1458 1.1458 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77846.00829099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49025839
PAW double counting = 82135.01113076 -81738.39801402
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5294.10926817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92692507 eV
energy without entropy = -845.93852098 energy(sigma->0) = -845.93079038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3679383E-02 (-0.3059274E-03)
number of electron 559.9999977 magnetization
augmentation part 41.6699102 magnetization
Broyden mixing:
rms(total) = 0.95838E-02 rms(broyden)= 0.95748E-02
rms(prec ) = 0.12510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5874
3.4087 2.4369 2.1538 1.1622 1.1622 0.9208 1.0325 1.0050 1.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77853.88326106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51777372
PAW double counting = 82179.39456478 -81782.77984103
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5286.26709983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93060445 eV
energy without entropy = -845.94220037 energy(sigma->0) = -845.93446976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4586593E-02 (-0.1297900E-03)
number of electron 559.9999977 magnetization
augmentation part 41.6677572 magnetization
Broyden mixing:
rms(total) = 0.40578E-02 rms(broyden)= 0.40514E-02
rms(prec ) = 0.58271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
4.6971 2.7454 2.4904 1.0877 1.0877 1.0775 1.0775 0.9152 0.9152 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77862.77029317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55501058
PAW double counting = 82278.38487200 -81881.77833595
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.41370348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93519105 eV
energy without entropy = -845.94678696 energy(sigma->0) = -845.93905635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2203320E-02 (-0.4043392E-04)
number of electron 559.9999977 magnetization
augmentation part 41.6666746 magnetization
Broyden mixing:
rms(total) = 0.38589E-02 rms(broyden)= 0.38578E-02
rms(prec ) = 0.45459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7141
5.2917 2.8105 2.4765 1.0271 1.0271 1.0412 1.0412 1.1558 1.1558 0.9143
0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77867.16202212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56034240
PAW double counting = 82293.16311170 -81896.55999854
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5273.02608677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93739437 eV
energy without entropy = -845.94899028 energy(sigma->0) = -845.94125967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1063508E-02 (-0.2687845E-04)
number of electron 559.9999977 magnetization
augmentation part 41.6667660 magnetization
Broyden mixing:
rms(total) = 0.26987E-02 rms(broyden)= 0.26965E-02
rms(prec ) = 0.31580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7108
5.6263 2.8047 2.4601 1.3077 1.3077 0.9980 0.9980 1.2011 1.0564 1.0564
0.8564 0.8564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77868.43988423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55637414
PAW double counting = 82279.60296983 -81883.00075626
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5271.74442033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93845788 eV
energy without entropy = -845.95005379 energy(sigma->0) = -845.94232318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.7038953E-03 (-0.3498893E-05)
number of electron 559.9999977 magnetization
augmentation part 41.6670700 magnetization
Broyden mixing:
rms(total) = 0.13469E-02 rms(broyden)= 0.13465E-02
rms(prec ) = 0.17322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8596
6.8343 3.1556 2.5022 2.5022 1.1812 1.1812 1.0430 1.0430 0.9594 0.9594
0.8905 0.9613 0.9613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77869.12498864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55314242
PAW double counting = 82269.01862351 -81872.41692619
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5271.05627183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93916177 eV
energy without entropy = -845.95075769 energy(sigma->0) = -845.94302708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5947298E-03 (-0.3749827E-05)
number of electron 559.9999977 magnetization
augmentation part 41.6672879 magnetization
Broyden mixing:
rms(total) = 0.69766E-03 rms(broyden)= 0.69698E-03
rms(prec ) = 0.85172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8487
7.1322 3.3358 2.5451 2.4962 0.9813 0.9813 1.2249 1.2249 1.0251 1.0251
0.8738 0.8738 1.0810 1.0810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77869.87447048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55078646
PAW double counting = 82262.25072370 -81865.65007558
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5270.30397957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93975650 eV
energy without entropy = -845.95135242 energy(sigma->0) = -845.94362181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.9803268E-04 (-0.2987300E-05)
number of electron 559.9999977 magnetization
augmentation part 41.6671549 magnetization
Broyden mixing:
rms(total) = 0.62931E-03 rms(broyden)= 0.62820E-03
rms(prec ) = 0.71214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7969
7.3089 3.4194 2.7590 2.4758 1.2622 1.2622 0.9814 0.9814 1.1131 1.1131
0.9395 0.9395 0.9010 0.9010 0.5962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77869.98012554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55236055
PAW double counting = 82263.73309059 -81867.13214148
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5270.20029762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93985453 eV
energy without entropy = -845.95145045 energy(sigma->0) = -845.94371984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4478022E-04 (-0.2800445E-06)
number of electron 559.9999977 magnetization
augmentation part 41.6672417 magnetization
Broyden mixing:
rms(total) = 0.53740E-03 rms(broyden)= 0.53736E-03
rms(prec ) = 0.58949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8165
7.4466 3.6690 2.7720 2.4515 1.5431 0.9669 0.9669 1.2280 1.2280 1.0277
1.0277 1.0661 1.0661 0.8742 0.8655 0.8655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77870.02089433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55258072
PAW double counting = 82263.02013785 -81866.41821681
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5270.16076570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93989931 eV
energy without entropy = -845.95149523 energy(sigma->0) = -845.94376462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2992797E-04 (-0.2501623E-06)
number of electron 559.9999977 magnetization
augmentation part 41.6672753 magnetization
Broyden mixing:
rms(total) = 0.21447E-03 rms(broyden)= 0.21429E-03
rms(prec ) = 0.25104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8978
7.9123 4.6402 2.9107 2.5008 2.1645 0.9781 0.9781 1.2099 1.2099 1.0233
1.0233 1.0541 1.0236 0.8551 0.8551 0.9619 0.9619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77870.06145561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55294095
PAW double counting = 82264.93587710 -81868.33328349
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5270.12126715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93992924 eV
energy without entropy = -845.95152516 energy(sigma->0) = -845.94379455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1047885E-04 (-0.1457507E-06)
number of electron 559.9999977 magnetization
augmentation part 41.6672259 magnetization
Broyden mixing:
rms(total) = 0.12388E-03 rms(broyden)= 0.12373E-03
rms(prec ) = 0.14279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8708
7.8618 4.7971 2.8738 2.5085 2.3318 1.3058 1.3058 0.9790 0.9790 1.0518
1.0518 1.1276 0.9951 0.9951 1.0155 0.8396 0.8273 0.8273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77870.11320527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55382830
PAW double counting = 82265.42336476 -81868.82052150
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5270.07066498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93993972 eV
energy without entropy = -845.95153564 energy(sigma->0) = -845.94380503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2150533E-05 (-0.5923357E-07)
number of electron 559.9999977 magnetization
augmentation part 41.6672259 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.35849205
-Hartree energ DENC = -77870.12722812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55403376
PAW double counting = 82265.76691265 -81869.16420314
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5270.05671598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93994187 eV
energy without entropy = -845.95153779 energy(sigma->0) = -845.94380718
--------------------------------------------------------------------------------------------------------
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 -90.2931 2 -90.2914 3 -90.2160 4 -89.9569 5 -90.0650
6 -90.2190 7 -90.3876 8 -90.1829 9 -90.2377 10 -90.3115
11 -89.9304 12 -90.4196 13 -90.2070 14 -90.3019 15 -90.4385
16 -90.2728 17 -91.2009 18 -89.9700 19 -90.3723 20 -90.1905
21 -90.4523 22 -90.2311 23 -90.1690 24 -90.6489 25 -89.9500
26 -90.5563 27 -90.1851 28 -91.2216 29 -90.8215 30 -90.5927
31 -91.0061 32 -75.4474 33 -76.2918 34 -76.1464 35 -75.9980
36 -76.4604 37 -76.1080 38 -76.1404 39 -75.8630 40 -76.0611
41 -76.2234 42 -76.0703 43 -75.7118 44 -76.1834 45 -76.2934
46 -76.1856 47 -76.7283 48 -75.4752 49 -75.9844 50 -76.1004
51 -76.0955 52 -76.4307 53 -76.2111 54 -76.1546 55 -76.1861
56 -76.0497 57 -76.3023 58 -76.0507 59 -76.3415 60 -76.1170
61 -76.0713 62 -76.5597 63 -75.4759 64 -76.4823 65 -76.1287
66 -76.9052 67 -76.5110 68 -76.4136 69 -76.1139 70 -76.6056
71 -76.0723 72 -76.3622 73 -76.0562 74 -76.5336 75 -76.2601
76 -76.7614 77 -76.2774 78 -76.3159 79 -75.5003 80 -76.0963
81 -76.0867 82 -76.5459 83 -76.4957 84 -76.2286 85 -76.1555
86 -76.9443 87 -76.0492 88 -76.5300 89 -76.0390 90 -76.4772
91 -76.1723 92 -76.3707 93 -76.1816 94 -76.3849 95 -76.5758
96 -76.4474 97 -76.3551 98 -76.3617 99 -76.0283 100 -76.3994
101 -74.7084 102 -38.9349 103 -40.6711 104 -38.9713 105 -40.6286
106 -38.9471 107 -40.7159 108 -38.9756 109 -40.6988 110 -40.4268
111 -40.2905 112 -40.6279 113 -40.2317 114 -40.0780 115 -40.5079
116 -38.7897 117 -38.2811
E-fermi : -1.2981 XC(G=0): -6.1422 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.8363 2.00000
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256 -3.1374 2.00000
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258 -3.0981 2.00000
259 -3.0728 2.00000
260 -3.0600 2.00000
261 -3.0469 2.00000
262 -3.0254 2.00000
263 -3.0075 2.00000
264 -2.9951 2.00000
265 -2.9714 2.00000
266 -2.9644 2.00000
267 -2.9355 2.00000
268 -2.8616 2.00000
269 -2.8367 2.00000
270 -2.8015 2.00000
271 -2.7948 2.00000
272 -2.7295 2.00000
273 -2.6915 2.00000
274 -2.6565 2.00000
275 -2.5709 2.00000
276 -2.5656 2.00000
277 -2.5053 2.00000
278 -2.4579 2.00000
279 -2.4295 2.00000
280 -1.4666 2.00023
281 2.4495 -0.00000
282 3.1203 -0.00000
283 3.4150 -0.00000
284 3.7096 -0.00000
285 4.3425 0.00000
286 4.4519 0.00000
287 4.4810 0.00000
288 4.4942 0.00000
289 4.5578 0.00000
290 4.6921 0.00000
291 4.8343 0.00000
292 4.8949 0.00000
293 5.1592 0.00000
294 5.1917 0.00000
295 5.2319 0.00000
296 5.2952 0.00000
297 5.3318 0.00000
298 5.3725 0.00000
299 5.4212 0.00000
300 5.4808 0.00000
301 5.5899 0.00000
302 5.6483 0.00000
303 5.6839 0.00000
304 5.7310 0.00000
305 5.7730 0.00000
306 5.8593 0.00000
307 5.9181 0.00000
308 6.0228 0.00000
309 6.0281 0.00000
310 6.1060 0.00000
311 6.2040 0.00000
312 6.2290 0.00000
313 6.2345 0.00000
314 6.2471 0.00000
315 6.3017 0.00000
316 6.3345 0.00000
317 6.3622 0.00000
318 6.3880 0.00000
319 6.3970 0.00000
320 6.4278 0.00000
321 6.5406 0.00000
322 6.5494 0.00000
323 6.5921 0.00000
324 6.6148 0.00000
325 6.6451 0.00000
326 6.6583 0.00000
327 6.6720 0.00000
328 6.7477 0.00000
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330 6.7953 0.00000
331 6.8162 0.00000
332 6.8413 0.00000
333 6.8659 0.00000
334 6.8856 0.00000
335 6.9135 0.00000
336 6.9358 0.00000
337 6.9678 0.00000
338 6.9923 0.00000
339 7.0705 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9099 2.00000
3 -21.7868 2.00000
4 -21.7269 2.00000
5 -21.6851 2.00000
6 -21.5791 2.00000
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335 6.9626 0.00000
336 6.9766 0.00000
337 6.9949 0.00000
338 7.0237 0.00000
339 7.0552 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
19.208 26.804 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.804 37.409 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.907 -0.001 0.000
-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.014 0.076 -0.081 -0.007 -0.034
-7.078 3.881 -0.118 -0.009 -0.043 0.047 0.004 0.019
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.014 -0.009 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.043 -0.120 0.021 5.977 0.046 -0.009 -1.965
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-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57503.13727 57459.69928-69023.66660 -38.14977 381.93055 -143.41066
Hartree 67461.25369 67160.69249-56751.74847 15.54157 426.39087 -92.56293
E(xc) -2610.53326 -2609.12559 -2610.41591 0.65636 -0.11052 -0.42828
Local ************************117871.25297 35.76534 -827.42208 201.64685
n-local -800.75818 -794.56760 -782.32142 -10.06391 -5.31230 1.32872
augment 335.39590 331.94019 329.91324 0.47821 1.83801 1.91617
Kinetic 10529.48027 10475.88977 10439.87380 6.18479 27.51353 26.50446
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6881341 -23.7228728 -43.5151993 10.4125891 4.8280583 -5.0056724
in kB -14.9004555 -17.0862007 -31.3414584 7.4995802 3.4773686 -3.6052936
external PRESSURE = -21.1093715 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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0.905E+02 -.152E+03 -.712E+03 -.100E+03 0.175E+03 0.686E+03 0.990E+01 -.230E+02 0.265E+02 -.441E-05 0.243E-03 0.951E-03
-.589E+02 0.259E+02 -.927E+03 0.392E+02 -.414E+02 0.951E+03 0.190E+02 0.162E+02 -.249E+02 -.963E-04 0.513E-04 0.812E-03
0.129E+03 -.118E+03 -.767E+03 -.162E+03 0.134E+03 0.791E+03 0.331E+02 -.152E+02 -.240E+02 -.600E-03 0.286E-03 0.868E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 0.147E-05 -.296E-04 -.190E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.136E-04 -.427E-04 -.497E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.135E-04 0.457E-05 0.795E-05
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.930E-05 0.391E-04 -.851E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.366E-05 -.248E-04 0.272E-06
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.679E-05 -.500E-04 -.178E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.164E-04 -.813E-05 0.298E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.453E-06 0.463E-04 -.414E-04
-.319E+02 0.390E+02 -.267E+02 0.375E+02 -.421E+02 0.221E+02 -.560E+01 0.309E+01 0.456E+01 0.904E-05 -.322E-04 0.314E-04
0.451E+02 0.547E+02 -.959E+02 -.509E+02 -.593E+02 0.925E+02 0.574E+01 0.464E+01 0.334E+01 0.476E-05 -.332E-04 0.662E-04
0.469E+02 -.766E+02 -.146E+03 -.518E+02 0.833E+02 0.146E+03 0.496E+01 -.668E+01 0.482E+00 -.213E-04 -.617E-04 0.962E-04
-.245E+02 0.750E+02 -.162E+03 0.269E+02 -.829E+02 0.162E+03 -.240E+01 0.779E+01 -.445E+00 0.129E-04 0.233E-05 0.186E-03
0.348E+02 -.476E+01 -.194E+03 -.395E+02 0.228E+01 0.201E+03 0.485E+01 0.244E+01 -.621E+01 -.160E-04 0.250E-04 0.217E-03
-.888E+02 -.189E+02 -.155E+03 0.958E+02 0.210E+02 0.155E+03 -.770E+01 -.190E+01 -.803E+00 0.470E-05 0.280E-04 0.876E-04
-.523E+02 0.158E+02 -.149E+03 0.586E+02 -.187E+02 0.151E+03 -.672E+01 0.321E+01 -.253E+01 -.115E-03 0.415E-04 0.817E-04
0.248E+02 -.358E+02 -.874E+02 -.255E+02 0.362E+02 0.827E+02 0.552E+00 -.324E+00 0.651E+01 -.670E-04 0.558E-04 0.200E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.549E+02 0.808E+02 0.259E-12 0.355E-13 0.269E-11 0.135E+03 0.549E+02 -.808E+02 -.633E-03 0.100E-03 0.215E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.007868 0.076764 0.088689
3.62532 1.19678 7.19420 -0.073974 -0.051253 -0.064789
2.95004 0.85652 14.26047 -0.050229 0.013436 0.028165
0.96230 3.86229 3.50492 -0.006494 -0.035498 -0.016134
0.89405 3.71081 10.83523 -0.033301 0.492916 -0.523743
3.40850 3.60253 5.35461 -0.015004 0.016521 -0.074803
3.35049 3.38530 12.57545 -0.013716 -0.026233 -0.102110
1.23929 6.13935 8.94711 -0.101560 -0.219930 0.213438
3.68274 6.07182 7.18273 -0.022356 -0.000302 0.039810
3.25116 5.75965 14.50830 0.085466 -0.109806 -0.105082
1.08982 8.71998 3.43246 -0.001677 -0.010132 -0.033587
0.84398 8.52481 10.85858 0.352599 -0.139538 -0.039192
3.48793 8.48349 5.35145 -0.012932 -0.029735 -0.081954
3.35426 8.17060 12.63227 0.052220 -0.084141 0.018177
6.07189 1.67656 9.05853 0.015028 -0.050620 -0.197208
8.45604 0.95268 7.21879 0.075226 -0.027658 -0.098231
7.92275 1.18604 14.45104 0.024545 0.073782 -0.015591
5.79779 3.58460 3.47826 0.035647 -0.019702 -0.009333
5.83046 4.12716 10.79817 -0.293861 0.846135 -0.212236
8.23616 3.37556 5.37470 0.017301 0.055808 -0.080034
8.15325 3.43941 12.55375 -0.020916 0.020419 0.019496
6.14379 6.60354 9.02142 -0.063709 -0.078574 0.117774
8.51838 5.88055 7.14556 0.053288 0.021937 0.027579
7.96213 6.39978 15.25177 0.439258 0.079829 -0.106839
5.86898 8.46188 3.45629 0.037710 -0.000053 0.006715
5.73321 9.00119 10.85066 0.319782 -0.640046 0.567337
8.33456 8.27454 5.30321 0.003933 0.005805 -0.104857
8.18256 8.34203 12.76061 0.029159 -0.044664 -0.003746
9.40899 3.77334 15.24441 -0.095121 0.029628 0.011715
5.28093 2.11203 15.23109 0.005784 -0.185165 -0.194922
5.61191 4.96003 16.42169 0.075098 -0.037110 -0.709722
0.68013 0.15666 2.41968 -0.010389 -0.015781 0.015988
0.77674 0.28839 10.27115 -0.120214 0.002261 -0.064697
2.92021 2.35439 6.28671 0.004657 0.009793 0.031457
2.94612 1.82221 12.93491 -0.005312 -0.063845 0.056144
1.48725 2.62644 2.51923 0.006168 0.038654 0.007466
1.50449 2.70336 9.72062 -0.028547 -0.150949 -0.073444
4.05737 4.77897 6.27447 0.022785 -0.073169 -0.010934
3.48440 4.26000 13.94891 0.076627 -0.029592 0.055729
4.51547 3.01862 4.31122 0.031728 -0.021254 0.007535
4.35234 3.66185 11.25916 -0.530608 -0.663145 1.330142
2.15280 4.25210 4.55288 -0.040856 0.021002 0.015297
1.91483 3.96385 12.03726 0.013466 0.002483 -0.039742
2.58763 0.69299 8.34567 0.026085 -0.004353 -0.021544
1.46799 0.69991 14.92884 0.030673 -0.018037 -0.083743
0.11914 1.41836 7.87318 -0.036958 0.026897 -0.029127
8.73086 2.24992 15.42321 -0.039674 0.027568 0.007803
0.47749 5.07869 2.56876 -0.005665 -0.014316 0.020658
0.67346 5.14452 10.10211 -0.265480 0.156771 -0.448879
2.98699 7.24018 6.28258 -0.014918 0.049323 -0.009812
3.69611 6.70123 13.22781 0.239495 -0.001038 0.247559
1.59822 7.43957 2.49717 0.003449 -0.000961 0.017240
1.38621 7.59228 9.65365 -0.030682 0.127152 0.045503
4.09230 9.67716 6.28416 0.019598 -0.028859 0.019224
3.65336 9.19679 13.85445 0.017977 0.057756 0.033277
4.62673 7.89546 4.34654 0.013779 0.003413 0.027647
4.26854 8.48829 11.32903 0.142590 -0.032231 -0.072940
2.25809 9.11915 4.50065 -0.019854 0.025940 0.027262
1.80569 8.42195 12.17418 0.052845 -0.106239 -0.020792
2.68258 5.63446 8.39551 0.059181 0.022843 -0.068038
0.26254 6.26723 7.65904 -0.009664 0.063518 -0.075589
9.00628 5.25437 15.91030 0.021949 -0.151677 -0.005922
5.41966 9.63397 2.44706 0.010724 -0.014339 0.009872
5.59094 0.79048 10.34187 0.077945 -0.051616 0.235825
7.94797 1.90773 6.00750 -0.026857 0.026346 0.036518
7.64209 1.95339 13.02447 0.008279 -0.015701 0.044227
6.32127 2.31611 2.53522 -0.017106 0.023138 0.006606
6.40232 3.17232 9.60885 0.083912 -0.052068 0.190478
8.54868 4.34355 6.64167 -0.012746 -0.087966 -0.035476
8.96964 4.17911 13.72701 0.049344 0.014633 -0.001070
9.48451 3.21744 4.35364 0.052835 -0.031976 -0.002741
9.20524 3.18990 11.41077 1.104102 -0.321518 -1.760374
6.96219 3.95791 4.55639 -0.043118 0.013634 0.011419
6.86200 4.24890 12.05355 0.037114 -0.013894 -0.007378
7.37668 0.95853 8.42851 -0.087196 0.026025 0.076855
6.49813 0.96348 15.25336 0.088980 0.069107 0.049495
4.93530 1.82047 7.91530 0.072406 0.016735 0.082233
3.83786 1.44405 15.51493 -0.239467 -0.109987 -0.036047
5.38295 4.77343 2.47535 -0.006283 -0.002136 -0.010083
5.71103 5.65066 10.26152 -0.187804 0.066555 -0.341297
8.03299 6.78748 5.88898 -0.032503 0.040439 0.001072
8.14181 6.99981 13.72030 0.120685 0.136980 -0.178555
6.36138 7.17899 2.51733 0.011459 0.017876 0.010731
6.30128 8.10329 9.62575 -0.003345 0.118920 -0.049847
8.65088 9.21306 6.59520 0.010241 -0.027402 0.015929
8.63885 9.53460 13.90479 -0.064620 0.064634 0.067419
9.58184 8.14126 4.28272 0.062272 -0.026437 0.013028
9.10970 8.08260 11.38462 -0.778867 0.366164 1.727304
7.06457 8.87128 4.48811 -0.057118 0.041092 -0.004315
6.73858 8.83821 12.16443 0.042085 -0.021074 0.010822
7.54638 6.06967 8.42733 -0.020806 -0.008287 -0.006606
6.53403 5.65032 15.27122 0.001342 -0.144604 -0.313173
5.05150 6.64868 7.82851 0.005520 0.021277 -0.047088
4.16129 5.74752 15.92754 0.359917 -0.377928 -0.058936
5.43501 3.35993 16.23152 -0.005968 -0.363888 -0.103709
5.28095 2.61725 13.66433 -0.025397 0.056677 -0.189856
8.07826 7.58729 16.36656 0.027569 0.065648 0.126430
1.18313 3.56347 15.76660 0.052708 0.046369 0.000474
1.71820 6.28427 14.73155 0.311151 0.040029 0.362040
6.46788 4.89362 17.86272 -0.689596 0.687685 -0.156389
4.00418 6.35523 18.39969 0.188336 0.010896 -0.613675
0.98784 1.10046 2.51593 0.002929 -0.015718 -0.013045
1.92887 2.91052 1.70251 0.007271 -0.015332 -0.004056
0.91756 5.97300 2.56970 0.009707 0.009621 -0.010551
2.02938 7.68826 1.66312 0.000366 -0.015293 0.005911
5.75480 0.82636 2.53414 0.003431 -0.014020 -0.027807
6.69750 2.58163 1.68004 0.000221 -0.011327 0.002402
5.75744 5.69562 2.54052 0.013410 0.016982 -0.010765
6.75099 7.43171 1.66419 0.004330 -0.019382 0.005027
5.99236 2.21883 13.11716 0.018992 -0.045909 -0.018740
0.78836 0.14032 14.50175 0.019326 0.026516 0.023075
7.48942 8.35421 16.28065 -0.015340 0.051802 0.013913
1.44926 2.62230 15.80567 0.015067 -0.050867 0.000812
1.16382 5.97839 15.47188 0.146063 -0.033340 0.151568
7.41616 5.14581 17.92840 -0.635111 0.206279 -0.301373
4.85795 5.94623 18.67432 -0.373533 0.324859 -0.126267
3.98053 6.37131 17.37339 -0.146550 0.082343 1.842224
-----------------------------------------------------------------------------------
total drift: 0.073035 0.051283 0.057226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9399418708 eV
energy without entropy= -845.9515377873 energy(sigma->0) = -845.94380718
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.983 0.500 2.114
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.946 0.474 2.037
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.623 0.984 0.514 2.121
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.471 2.037
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.622 0.955 0.479 2.056
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.600 0.896 0.436 1.932
29 0.623 0.955 0.472 2.050
30 0.628 0.983 0.502 2.114
31 0.611 0.920 0.451 1.982
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 2.978 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.004 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.200
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 1.235 2.984 0.006 4.224
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.946 0.006 4.193
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.990 0.007 4.239
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 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.951 0.007 4.198
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.225
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.973 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 2.948 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.996 0.007 4.243
93 1.231 3.007 0.005 4.242
94 1.235 2.948 0.005 4.188
95 1.232 3.006 0.005 4.243
96 1.245 2.986 0.010 4.242
97 1.243 2.958 0.011 4.212
98 1.246 2.959 0.011 4.216
99 1.243 2.960 0.010 4.213
100 1.239 2.944 0.009 4.192
101 1.250 2.915 0.013 4.178
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 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.146 0.005 0.000 0.152
116 0.152 0.006 0.000 0.158
117 0.139 0.005 0.000 0.144
--------------------------------------------------
tot 108.09 239.21 16.07 363.37
total amount of memory used by VASP MPI-rank0 426163. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12097. 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): 1063.383
User time (sec): 867.364
System time (sec): 196.019
Elapsed time (sec): 1064.071
Maximum memory used (kb): 943096.
Average memory used (kb): N/A
Minor page faults: 301153
Major page faults: 0
Voluntary context switches: 22978