./iterations/neb0_image04_iter34_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 06:53:23
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.60 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 1.64 43 1.64 35 1.66 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.590 0.620- 39 1.62 99 1.63 51 1.65 94 1.68
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 0.345 0.838 0.539- 51 1.62 57 1.62 55 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 0.122 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 0.818 0.657 0.651- 92 1.62 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 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.217 0.650- 95 1.60 78 1.62 96 1.64 76 1.66
31 0.577 0.508 0.699- 92 1.61 95 1.62 100 1.66 94 1.70
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.437 0.596- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.68
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 0.381 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 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 26 1.62 14 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 12 1.63 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 0.539 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 0.201 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 0.667 0.100 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.836 0.719 0.586- 28 1.64 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 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 0.672 0.580 0.652- 31 1.61 24 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.587 0.680- 10 1.68 31 1.70
95 0.556 0.344 0.692- 30 1.60 31 1.62
96 0.542 0.269 0.583- 110 0.98 30 1.64
97 0.829 0.778 0.699- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.179 0.645 0.630- 114 0.97 10 1.63
100 0.658 0.507 0.762- 115 0.98 31 1.66
101 0.414 0.649 0.785- 116 0.96 117 0.98
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 0.081 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 0.120 0.613 0.661- 99 0.97
115 0.756 0.530 0.764- 100 0.98
116 0.499 0.612 0.798- 101 0.96
117 0.411 0.651 0.743- 101 0.98
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
0.302787020 0.087914940 0.608755000
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343973260 0.347306630 0.536747620
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335216620 0.590397980 0.619528590
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344575990 0.837919270 0.539319540
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812588560 0.122040340 0.616900570
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836896960 0.353089840 0.535911840
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.818432480 0.657374770 0.650841710
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839944160 0.855884380 0.544759250
0.965489290 0.387457890 0.650724060
0.541518950 0.216758390 0.649809420
0.577235540 0.507667890 0.699383560
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302271000 0.186904960 0.552200270
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358228580 0.436620580 0.595587790
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196733470 0.406794120 0.513762130
0.265553040 0.071117070 0.356231120
0.150609610 0.071828770 0.637009370
0.012226590 0.145558030 0.336063180
0.895672280 0.231100980 0.658386070
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.381220290 0.688037440 0.565446970
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374869490 0.943960250 0.591378230
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185675230 0.863578410 0.519576550
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923586990 0.538891520 0.679029610
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784421940 0.200507930 0.556001060
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920666790 0.429063870 0.585977370
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704474230 0.436029240 0.514497350
0.757023620 0.098367930 0.359767150
0.666525720 0.100446280 0.651256120
0.506479600 0.186823210 0.337860890
0.393709790 0.147900830 0.662154190
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.836248260 0.718641610 0.585572210
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886361360 0.978828030 0.593611280
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691837280 0.906953860 0.519261480
0.774439330 0.622893030 0.359716800
0.671548900 0.580281280 0.651650220
0.518404930 0.682313640 0.334156250
0.429168650 0.587467000 0.679577050
0.555819540 0.344072650 0.692391410
0.541876940 0.268545540 0.583101060
0.828820920 0.778422670 0.698615570
0.121597820 0.365737750 0.672908900
0.179153360 0.645238670 0.630054290
0.658420920 0.507360220 0.761635200
0.413691360 0.649373020 0.784765860
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
0.614879630 0.227474370 0.559919030
0.080635340 0.014405130 0.619001980
0.768860520 0.857343470 0.694983630
0.148809670 0.268920890 0.674618810
0.120048310 0.613416210 0.660789910
0.755843020 0.529912100 0.763791340
0.499402600 0.611743990 0.797521550
0.410515490 0.650673070 0.743020280
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
0.30278702 0.08791494 0.60875500
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34397326 0.34730663 0.53674762
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33521662 0.59039798 0.61952859
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34457599 0.83791927 0.53931954
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81258856 0.12204034 0.61690057
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83689696 0.35308984 0.53591184
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81843248 0.65737477 0.65084171
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83994416 0.85588438 0.54475925
0.96548929 0.38745789 0.65072406
0.54151895 0.21675839 0.64980942
0.57723554 0.50766789 0.69938356
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30227100 0.18690496 0.55220027
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35822858 0.43662058 0.59558779
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19673347 0.40679412 0.51376213
0.26555304 0.07111707 0.35623112
0.15060961 0.07182877 0.63700937
0.01222659 0.14555803 0.33606318
0.89567228 0.23110098 0.65838607
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38122029 0.68803744 0.56544697
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37486949 0.94396025 0.59137823
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18567523 0.86357841 0.51957655
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92358699 0.53889152 0.67902961
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78442194 0.20050793 0.55600106
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92066679 0.42906387 0.58597737
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70447423 0.43602924 0.51449735
0.75702362 0.09836793 0.35976715
0.66652572 0.10044628 0.65125612
0.50647960 0.18682321 0.33786089
0.39370979 0.14790083 0.66215419
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83624826 0.71864161 0.58557221
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88636136 0.97882803 0.59361128
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69183728 0.90695386 0.51926148
0.77443933 0.62289303 0.35971680
0.67154890 0.58028128 0.65165022
0.51840493 0.68231364 0.33415625
0.42916865 0.58746700 0.67957705
0.55581954 0.34407265 0.69239141
0.54187694 0.26854554 0.58310106
0.82882092 0.77842267 0.69861557
0.12159782 0.36573775 0.67290890
0.17915336 0.64523867 0.63005429
0.65842092 0.50736022 0.76163520
0.41369136 0.64937302 0.78476586
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
0.61487963 0.22747437 0.55991903
0.08063534 0.01440513 0.61900198
0.76886052 0.85734347 0.69498363
0.14880967 0.26892089 0.67461881
0.12004831 0.61341621 0.66078991
0.75584302 0.52991210 0.76379134
0.49940260 0.61174399 0.79752155
0.41051549 0.65067307 0.74302028
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95045361 0.85667131 14.26171734
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35178552 3.38426694 12.57475148
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26645801 5.75302684 14.51411756
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35765871 8.16495350 12.63500560
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91812296 1.18920013 14.45254915
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15499179 3.44062039 12.55517110
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.97506798 6.40567012 15.24771131
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18468468 8.34001128 12.76244539
9.40803660 3.77551367 15.24495505
5.27673393 2.11216311 15.22352715
5.62476782 4.94687837 16.38493424
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94542535 1.82126174 12.93677122
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49069392 4.25457065 13.95324016
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91703389 3.96393208 12.03625478
2.58763380 0.69298749 8.34566869
1.46758823 0.69992252 14.92365168
0.11913981 1.41836402 7.87318064
8.72771731 2.25192190 15.42445816
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.71473250 6.70445699 13.24711067
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65284827 9.19825074 13.85461993
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80927886 8.41498437 12.17247315
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
8.99972718 5.25113142 15.90808841
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64365840 1.95381343 13.02581491
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97127182 4.18093565 13.72809031
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86462233 4.24880844 12.05347928
7.37668040 0.95852859 8.42850966
6.49483990 0.97878070 15.25741998
4.93529930 1.82046514 7.91529682
3.83643418 1.44119302 15.51273647
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.14867064 7.00267381 13.71859835
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63698873 9.53801355 13.90693511
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74148384 8.83764864 12.16509179
7.54638465 6.06966901 8.42733008
6.54378738 5.65444648 15.26665283
5.05150353 6.64868245 7.82850569
4.18195666 5.72446644 15.92091366
5.41608346 3.35275400 16.22112439
5.28022230 2.61679368 13.66070504
8.07629627 7.58519959 16.36694202
1.18488807 3.56386567 15.76469438
1.74572767 6.28741208 14.76071029
6.41586414 4.94388034 17.84334574
4.03114099 6.32769851 18.38524344
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
5.99158388 2.21658305 13.11760386
0.78573656 0.14036820 14.50178031
7.49202294 8.35422912 16.28185409
1.45004904 2.62045121 15.80475360
1.16978915 5.97732384 15.48077456
7.36517626 5.16363307 17.89385910
4.86633874 5.96102920 18.68407967
4.00019430 6.34036661 17.40724135
--------------------------------------------------------------------------------------------------------
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 1356 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238289E+04 (-0.2386812E+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 = 46013.24551345
-Hartree energ DENC = -76114.79269098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29116809
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02358655
eigenvalues EBANDS = -1933.53844409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.28904943 eV
energy without entropy = 4238.26546287 energy(sigma->0) = 4238.28118724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665671E+04 (-0.4570524E+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 = 46013.24551345
-Hartree energ DENC = -76114.79269098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29116809
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01483450
eigenvalues EBANDS = -6599.20086879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.38212732 eV
energy without entropy = -427.39696183 energy(sigma->0) = -427.38707216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5152291E+03 (-0.5129741E+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 = 46013.24551345
-Hartree energ DENC = -76114.79269098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29116809
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01504978
eigenvalues EBANDS = -7114.43015442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.61119768 eV
energy without entropy = -942.62624746 energy(sigma->0) = -942.61621428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233993E+02 (-0.1229351E+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 = 46013.24551345
-Hartree energ DENC = -76114.79269098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29116809
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01475412
eigenvalues EBANDS = -7126.76978463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.95112355 eV
energy without entropy = -954.96587766 energy(sigma->0) = -954.95604159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4063778E+00 (-0.4058154E+00)
number of electron 559.9999894 magnetization
augmentation part 51.9218059 magnetization
Broyden mixing:
rms(total) = 0.81325E+01 rms(broyden)= 0.81269E+01
rms(prec ) = 0.84445E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -76114.79269098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29116809
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01465047
eigenvalues EBANDS = -7127.17605877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.35750133 eV
energy without entropy = -955.37215181 energy(sigma->0) = -955.36238482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1083920E+03 (-0.4710594E+02)
number of electron 559.9999909 magnetization
augmentation part 42.2793541 magnetization
Broyden mixing:
rms(total) = 0.37673E+01 rms(broyden)= 0.37650E+01
rms(prec ) = 0.38001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77420.87451491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.28086520
PAW double counting = 45929.18145587 -45532.59797890
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -5772.92957890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96547126 eV
energy without entropy = -846.97706720 energy(sigma->0) = -846.96933657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4799407E+00 (-0.1451370E+01)
number of electron 559.9999911 magnetization
augmentation part 41.5895336 magnetization
Broyden mixing:
rms(total) = 0.14611E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.2772 1.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77629.45219064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.46199789
PAW double counting = 65633.54392687 -65236.66348531
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5575.35005969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48553054 eV
energy without entropy = -846.49712645 energy(sigma->0) = -846.48939584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3338338E+00 (-0.9775028E-01)
number of electron 559.9999910 magnetization
augmentation part 41.8062452 magnetization
Broyden mixing:
rms(total) = 0.59575E+00 rms(broyden)= 0.59574E+00
rms(prec ) = 0.61305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0864 1.0864 2.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77725.52474617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.37495625
PAW double counting = 75624.57004927 -75227.74354829
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5482.80268814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15169672 eV
energy without entropy = -846.16329264 energy(sigma->0) = -846.15556203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4601967E-01 (-0.4162414E-01)
number of electron 559.9999910 magnetization
augmentation part 41.7292703 magnetization
Broyden mixing:
rms(total) = 0.85962E-01 rms(broyden)= 0.85916E-01
rms(prec ) = 0.96603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
2.5188 1.0376 1.0376 1.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77850.26587455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30136379
PAW double counting = 83498.29337533 -83102.05861553
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5363.35020645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10567705 eV
energy without entropy = -846.11727297 energy(sigma->0) = -846.10954236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5355222E-02 (-0.7523311E-02)
number of electron 559.9999910 magnetization
augmentation part 41.6868559 magnetization
Broyden mixing:
rms(total) = 0.60373E-01 rms(broyden)= 0.60344E-01
rms(prec ) = 0.68613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
2.5513 1.6494 1.0265 1.0265 0.6360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77873.46647929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84202748
PAW double counting = 83058.83716227 -82662.56513328
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5340.73288980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11103228 eV
energy without entropy = -846.12262819 energy(sigma->0) = -846.11489758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1020222E-02 (-0.6632047E-03)
number of electron 559.9999910 magnetization
augmentation part 41.7001131 magnetization
Broyden mixing:
rms(total) = 0.34951E-01 rms(broyden)= 0.34948E-01
rms(prec ) = 0.43839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.5098 2.2032 1.0323 1.0323 1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77883.96570811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94465237
PAW double counting = 82857.55902570 -82461.20908817
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5330.41317420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11001205 eV
energy without entropy = -846.12160797 energy(sigma->0) = -846.11387736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.4324468E-04 (-0.7163549E-03)
number of electron 559.9999910 magnetization
augmentation part 41.7006549 magnetization
Broyden mixing:
rms(total) = 0.12066E-01 rms(broyden)= 0.12054E-01
rms(prec ) = 0.21451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
2.9151 2.5199 1.1402 1.1402 0.8991 0.9177 0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77901.23242125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08751542
PAW double counting = 82536.24683492 -82139.83119821
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5313.35498005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10996881 eV
energy without entropy = -846.12156473 energy(sigma->0) = -846.11383411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2648330E-02 (-0.4500412E-03)
number of electron 559.9999910 magnetization
augmentation part 41.7056509 magnetization
Broyden mixing:
rms(total) = 0.13703E-01 rms(broyden)= 0.13698E-01
rms(prec ) = 0.18048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
3.1125 2.5447 1.1383 1.1383 1.1414 1.1414 0.8917 0.8917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77914.29307384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16051324
PAW double counting = 82427.44234772 -82030.97638797
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5300.42029664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11261714 eV
energy without entropy = -846.12421306 energy(sigma->0) = -846.11648245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3845131E-02 (-0.3163247E-03)
number of electron 559.9999910 magnetization
augmentation part 41.7056272 magnetization
Broyden mixing:
rms(total) = 0.97877E-02 rms(broyden)= 0.97788E-02
rms(prec ) = 0.12725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5781
3.4231 2.4631 2.0832 1.1400 1.1400 0.9159 1.0221 1.0079 1.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77922.07240873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18712824
PAW double counting = 82470.43098785 -82073.96102562
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5292.67542436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11646227 eV
energy without entropy = -846.12805819 energy(sigma->0) = -846.12032758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4568328E-02 (-0.1160564E-03)
number of electron 559.9999910 magnetization
augmentation part 41.7032632 magnetization
Broyden mixing:
rms(total) = 0.36033E-02 rms(broyden)= 0.35973E-02
rms(prec ) = 0.56538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
4.7354 2.7482 2.4974 1.0883 1.0883 1.0730 1.0730 0.9035 0.9035 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77930.57941017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22371644
PAW double counting = 82567.01429120 -82170.55281151
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5284.20109691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12103060 eV
energy without entropy = -846.13262652 energy(sigma->0) = -846.12489590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2520719E-02 (-0.4569278E-04)
number of electron 559.9999910 magnetization
augmentation part 41.7020916 magnetization
Broyden mixing:
rms(total) = 0.38345E-02 rms(broyden)= 0.38332E-02
rms(prec ) = 0.45331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7218
5.3445 2.8273 2.4752 1.0349 1.0349 1.0413 1.0413 1.1721 1.1610 0.9038
0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77935.38194325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22976061
PAW double counting = 82590.37583584 -82193.91815487
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5279.40333000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12355132 eV
energy without entropy = -846.13514724 energy(sigma->0) = -846.12741662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1143817E-02 (-0.2591585E-04)
number of electron 559.9999910 magnetization
augmentation part 41.7021554 magnetization
Broyden mixing:
rms(total) = 0.26363E-02 rms(broyden)= 0.26341E-02
rms(prec ) = 0.30957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7073
5.6395 2.8070 2.4612 1.2584 1.2584 1.0075 1.0075 1.2513 1.0523 1.0523
0.8460 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77936.70185170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22444564
PAW double counting = 82574.33169156 -82177.87495835
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5278.07830264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12469513 eV
energy without entropy = -846.13629105 energy(sigma->0) = -846.12856044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6509082E-03 (-0.3369514E-05)
number of electron 559.9999910 magnetization
augmentation part 41.7024565 magnetization
Broyden mixing:
rms(total) = 0.13972E-02 rms(broyden)= 0.13969E-02
rms(prec ) = 0.17880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8590
6.8176 3.1198 2.5142 2.4994 0.9723 0.9723 1.2031 1.2031 1.0467 1.0467
0.8905 0.9408 0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77937.32796674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22151267
PAW double counting = 82563.75054823 -82167.29412583
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.44959472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12534604 eV
energy without entropy = -846.13694196 energy(sigma->0) = -846.12921135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6128126E-03 (-0.4191941E-05)
number of electron 559.9999910 magnetization
augmentation part 41.7027374 magnetization
Broyden mixing:
rms(total) = 0.71028E-03 rms(broyden)= 0.70949E-03
rms(prec ) = 0.86712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8484
7.1406 3.3745 2.5679 2.4896 0.9876 0.9876 1.1978 1.1978 1.0182 1.0182
0.8656 0.8656 1.0836 1.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77938.09544027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.21895320
PAW double counting = 82557.10612187 -82160.65069323
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.67918077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12595886 eV
energy without entropy = -846.13755477 energy(sigma->0) = -846.12982416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.9770401E-04 (-0.3008537E-05)
number of electron 559.9999910 magnetization
augmentation part 41.7025540 magnetization
Broyden mixing:
rms(total) = 0.62394E-03 rms(broyden)= 0.62284E-03
rms(prec ) = 0.70973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8140
7.3701 3.5247 2.7803 2.4734 1.2666 1.2666 0.9851 0.9851 1.2148 0.9258
0.9258 1.0093 1.0093 0.8578 0.6160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77938.22915507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22079831
PAW double counting = 82558.53422018 -82162.07883244
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.54736789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12605656 eV
energy without entropy = -846.13765248 energy(sigma->0) = -846.12992187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4925926E-04 (-0.3151957E-06)
number of electron 559.9999910 magnetization
augmentation part 41.7026286 magnetization
Broyden mixing:
rms(total) = 0.53133E-03 rms(broyden)= 0.53129E-03
rms(prec ) = 0.58240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8381
7.5463 3.8080 2.8210 2.4587 1.7390 0.9722 0.9722 1.2214 1.2214 0.9834
0.9834 1.0640 1.0640 0.8567 0.8487 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77938.28464096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22131284
PAW double counting = 82558.07965465 -82161.62323789
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.49347482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12610582 eV
energy without entropy = -846.13770174 energy(sigma->0) = -846.12997112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2708921E-04 (-0.2503258E-06)
number of electron 559.9999910 magnetization
augmentation part 41.7026627 magnetization
Broyden mixing:
rms(total) = 0.23006E-03 rms(broyden)= 0.22993E-03
rms(prec ) = 0.26350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8962
7.8314 4.6044 2.9201 2.4969 2.2206 0.9836 0.9836 1.2072 1.2072 1.0715
1.0715 1.0563 1.0563 0.8401 0.8401 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77938.33258740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22177962
PAW double counting = 82560.14178209 -82163.68461730
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.44677028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12613291 eV
energy without entropy = -846.13772883 energy(sigma->0) = -846.12999821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8453382E-05 (-0.1529886E-06)
number of electron 559.9999910 magnetization
augmentation part 41.7026627 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.24551345
-Hartree energ DENC = -77938.37707543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22251104
PAW double counting = 82560.72122062 -82164.26386770
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.40321025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12614136 eV
energy without entropy = -846.13773728 energy(sigma->0) = -846.13000667
--------------------------------------------------------------------------------------------------------
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 -90.3045 2 -90.3004 3 -90.1742 4 -89.9625 5 -90.0801
6 -90.2264 7 -90.3892 8 -90.1921 9 -90.2468 10 -90.2370
11 -89.9360 12 -90.4328 13 -90.2143 14 -90.3174 15 -90.4498
16 -90.2820 17 -91.2088 18 -89.9758 19 -90.3914 20 -90.1979
21 -90.4690 22 -90.2431 23 -90.1780 24 -90.6868 25 -89.9558
26 -90.5701 27 -90.1925 28 -91.2383 29 -90.8360 30 -90.5417
31 -90.7971 32 -75.4521 33 -76.3062 34 -76.1547 35 -75.9788
36 -76.4650 37 -76.1190 38 -76.1487 39 -75.8483 40 -76.0677
41 -76.2404 42 -76.0768 43 -75.7248 44 -76.1929 45 -76.2751
46 -76.1958 47 -76.7306 48 -75.4799 49 -75.9970 50 -76.1084
51 -76.0994 52 -76.4355 53 -76.2161 54 -76.1627 55 -76.1513
56 -76.0563 57 -76.3087 58 -76.0572 59 -76.3446 60 -76.1266
61 -76.0802 62 -76.6165 63 -75.4809 64 -76.4950 65 -76.1369
66 -76.9181 67 -76.5159 68 -76.4260 69 -76.1223 70 -76.6322
71 -76.0788 72 -76.3773 73 -76.0628 74 -76.5469 75 -76.2702
76 -76.7835 77 -76.2875 78 -76.3000 79 -75.5052 80 -76.1121
81 -76.0948 82 -76.6269 83 -76.5008 84 -76.2395 85 -76.1638
86 -76.9470 87 -76.0557 88 -76.5451 89 -76.0456 90 -76.4798
91 -76.1829 92 -76.3803 93 -76.1919 94 -76.2521 95 -76.5840
96 -76.4706 97 -76.3961 98 -76.3517 99 -76.0043 100 -76.3887
101 -74.6506 102 -38.9396 103 -40.6751 104 -38.9760 105 -40.6328
106 -38.9522 107 -40.7203 108 -38.9805 109 -40.7033 110 -40.4684
111 -40.2867 112 -40.6800 113 -40.1992 114 -40.0944 115 -40.5914
116 -39.0172 117 -38.7064
E-fermi : -1.2883 XC(G=0): -6.1377 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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263 -3.0133 2.00000
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265 -2.9785 2.00000
266 -2.9653 2.00000
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270 -2.8052 2.00000
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275 -2.5715 2.00000
276 -2.5386 2.00000
277 -2.5111 2.00000
278 -2.4550 2.00000
279 -2.4351 2.00000
280 -1.4567 2.00020
281 2.4957 -0.00000
282 3.1197 -0.00000
283 3.5932 -0.00000
284 3.8385 -0.00000
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286 4.4492 0.00000
287 4.4809 0.00000
288 4.5290 0.00000
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290 4.7743 0.00000
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295 5.2268 0.00000
296 5.2950 0.00000
297 5.3326 0.00000
298 5.3777 0.00000
299 5.4300 0.00000
300 5.4989 0.00000
301 5.6150 0.00000
302 5.6559 0.00000
303 5.7257 0.00000
304 5.7311 0.00000
305 5.8051 0.00000
306 5.8715 0.00000
307 5.9316 0.00000
308 6.0249 0.00000
309 6.0608 0.00000
310 6.1192 0.00000
311 6.2075 0.00000
312 6.2199 0.00000
313 6.2365 0.00000
314 6.2454 0.00000
315 6.3225 0.00000
316 6.3591 0.00000
317 6.3657 0.00000
318 6.4086 0.00000
319 6.4262 0.00000
320 6.4310 0.00000
321 6.5417 0.00000
322 6.5648 0.00000
323 6.6037 0.00000
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327 6.6666 0.00000
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335 6.9152 0.00000
336 6.9450 0.00000
337 6.9812 0.00000
338 7.0084 0.00000
339 7.0512 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.411 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -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 0.015 0.076 -0.081 -0.007 -0.034
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0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.015 -0.010 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57560.33310 57498.20938-69045.48556 -39.33120 389.58230 -145.60270
Hartree 67512.30363 67199.00905-56772.83567 14.42181 437.22984 -93.65661
E(xc) -2611.26724 -2609.90807 -2611.23318 0.67004 -0.11614 -0.43445
Local ************************117915.57786 38.53938 -846.87138 205.40087
n-local -801.64448 -794.77376 -782.52644 -9.92731 -5.50257 1.23241
augment 335.53358 332.18065 330.01456 0.38217 1.88298 1.90320
Kinetic 10532.58137 10480.02462 10443.35587 4.63446 28.45641 26.58348
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5356754 -21.7369457 -39.5353614 9.3893448 4.6614297 -4.5737940
in kB -12.6299235 -15.6558533 -28.4750134 6.7625971 3.3573558 -3.2942369
external PRESSURE = -18.9202634 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.459E+01 0.109E+02 0.734E+02 -.413E+01 -.101E+02 -.733E+02 -.450E+00 -.731E+00 -.374E-01 -.421E-04 -.993E-04 -.223E-03
0.235E+01 0.778E+01 0.231E+03 -.251E+01 -.757E+01 -.231E+03 0.841E-01 -.259E+00 -.317E+00 -.541E-05 -.538E-04 0.175E-03
0.453E+02 0.569E+02 -.455E+03 -.450E+02 -.581E+02 0.455E+03 -.394E+00 0.112E+01 -.129E+00 0.644E-04 -.196E-03 0.408E-03
0.235E+01 -.913E+01 0.508E+03 -.268E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.146E+01 0.319E-05 -.376E-05 0.196E-03
0.168E+02 -.116E+01 -.769E+02 -.140E+02 0.234E+01 0.775E+02 -.276E+01 -.684E+00 -.108E+01 -.904E-04 -.215E-04 -.345E-03
0.817E+01 0.267E+00 0.375E+03 -.799E+01 -.912E-01 -.375E+03 -.195E+00 -.159E+00 0.286E+00 -.394E-04 -.486E-04 0.431E-03
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0.208E+02 -.727E+02 -.466E+03 -.237E+02 0.707E+02 0.463E+03 0.295E+01 0.189E+01 0.290E+01 -.870E-05 0.283E-03 0.686E-03
0.315E+01 -.145E+02 0.509E+03 -.338E+01 0.171E+02 -.511E+03 0.230E+00 -.262E+01 0.160E+01 -.102E-04 0.245E-03 0.657E-04
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0.664E+01 -.217E+01 0.373E+03 -.658E+01 0.216E+01 -.374E+03 -.746E-01 -.236E-01 0.369E+00 -.610E-04 0.916E-04 0.410E-03
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0.802E+02 0.890E+02 -.860E+03 -.833E+02 -.726E+02 0.891E+03 0.306E+01 -.164E+02 -.305E+02 0.144E-03 -.416E-03 0.625E-03
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0.898E+02 -.468E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.201E-03 -.324E-03 0.197E-03
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0.685E+02 -.479E+02 0.909E+03 -.899E+02 0.413E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.270E-04 -.249E-03 -.179E-04
0.536E+02 -.174E+02 -.117E+03 -.667E+02 0.312E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.304E-03 -.257E-03 -.502E-03
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0.344E-01 0.701E+02 0.696E+03 0.391E+00 -.869E+02 -.700E+03 -.373E+00 0.168E+02 0.365E+01 0.871E-04 -.111E-03 0.519E-03
0.634E+01 0.618E+02 -.127E+03 -.105E+02 -.779E+02 0.113E+03 0.531E+01 0.157E+02 0.124E+02 -.320E-03 -.200E-03 -.128E-03
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-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.140E-04 0.725E-04 -.172E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.603E-05 -.717E-04 -.117E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.281E-04 -.440E-04 -.676E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.243E-04 -.332E-04 0.242E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.246E-04 0.804E-04 -.113E-03
-.324E+02 0.394E+02 -.265E+02 0.381E+02 -.426E+02 0.218E+02 -.565E+01 0.313E+01 0.456E+01 0.254E-04 -.521E-04 0.126E-04
0.454E+02 0.548E+02 -.961E+02 -.511E+02 -.595E+02 0.928E+02 0.578E+01 0.465E+01 0.331E+01 -.161E-04 -.804E-04 0.477E-04
0.465E+02 -.772E+02 -.146E+03 -.515E+02 0.840E+02 0.146E+03 0.496E+01 -.673E+01 0.475E+00 -.741E-04 -.501E-04 0.107E-03
-.240E+02 0.749E+02 -.162E+03 0.264E+02 -.826E+02 0.163E+03 -.237E+01 0.774E+01 -.450E+00 0.209E-04 0.132E-04 0.243E-03
0.369E+02 -.435E+01 -.193E+03 -.418E+02 0.179E+01 0.199E+03 0.506E+01 0.248E+01 -.607E+01 0.286E-05 0.448E-04 0.264E-03
-.907E+02 -.167E+02 -.155E+03 0.985E+02 0.187E+02 0.156E+03 -.798E+01 -.174E+01 -.706E+00 -.443E-04 0.241E-04 0.129E-03
-.548E+02 0.137E+02 -.153E+03 0.628E+02 -.172E+02 0.156E+03 -.745E+01 0.327E+01 -.304E+01 -.155E-03 0.480E-04 0.108E-03
0.264E+02 -.348E+02 -.805E+02 -.272E+02 0.352E+02 0.728E+02 0.689E+00 -.307E+00 0.791E+01 -.807E-04 0.736E-04 0.302E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.484E+02 0.865E+02 0.274E-12 0.377E-12 -.924E-12 0.137E+03 0.485E+02 -.865E+02 -.516E-03 0.774E-03 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.011230 0.078112 0.084821
3.62532 1.19678 7.19420 -0.074710 -0.052088 -0.067586
2.95045 0.85667 14.26172 -0.114617 -0.053660 -0.056043
0.96230 3.86229 3.50492 -0.006210 -0.035628 -0.019396
0.89405 3.71081 10.83523 -0.011243 0.492136 -0.514296
3.40850 3.60253 5.35461 -0.015106 0.016377 -0.077894
3.35179 3.38427 12.57475 -0.031812 -0.051712 -0.000621
1.23929 6.13935 8.94711 -0.100594 -0.211063 0.211114
3.68274 6.07182 7.18273 -0.023544 -0.000516 0.036689
3.26646 5.75303 14.51412 0.119614 -0.095411 0.096916
1.08982 8.71998 3.43246 -0.001404 -0.010314 -0.036636
0.84398 8.52481 10.85858 0.395571 -0.162014 -0.021262
3.48793 8.48349 5.35145 -0.013043 -0.029892 -0.084749
3.35766 8.16495 12.63501 0.071967 -0.012617 0.092236
6.07189 1.67656 9.05853 0.016238 -0.052045 -0.200949
8.45604 0.95268 7.21879 0.074782 -0.028569 -0.101477
7.91812 1.18920 14.45255 0.108886 0.057870 0.004976
5.79779 3.58460 3.47826 0.035779 -0.019836 -0.012375
5.83046 4.12716 10.79817 -0.260777 0.843232 -0.188906
8.23616 3.37556 5.37470 0.017553 0.055981 -0.083199
8.15499 3.44062 12.55517 -0.022019 -0.021786 0.006698
6.14379 6.60354 9.02142 -0.062080 -0.074656 0.111796
8.51838 5.88055 7.14556 0.054626 0.021526 0.024210
7.97507 6.40567 15.24771 0.163380 -0.063669 -0.073595
5.86898 8.46188 3.45629 0.037847 -0.000247 0.003936
5.73321 9.00119 10.85066 0.350177 -0.651550 0.606382
8.33456 8.27454 5.30321 0.004262 0.005873 -0.107839
8.18468 8.34001 12.76245 0.017779 0.169700 -0.115005
9.40804 3.77551 15.24496 0.018357 -0.140583 0.027256
5.27673 2.11216 15.22353 -0.144482 -0.313341 -0.195244
5.62477 4.94688 16.38493 -0.525182 0.096753 -0.388838
0.68013 0.15666 2.41968 -0.010184 -0.016392 0.017263
0.77674 0.28839 10.27115 -0.118264 -0.005896 -0.050167
2.92021 2.35439 6.28671 0.004930 0.008934 0.032985
2.94543 1.82126 12.93677 0.006066 0.005831 -0.009418
1.48725 2.62644 2.51923 0.006185 0.038838 0.008761
1.50449 2.70336 9.72062 -0.030403 -0.151414 -0.073144
4.05737 4.77897 6.27447 0.023255 -0.072602 -0.009336
3.49069 4.25457 13.95324 0.019327 -0.114846 -0.129207
4.51547 3.01862 4.31122 0.031255 -0.021466 0.009106
4.35234 3.66185 11.25916 -0.501050 -0.654792 1.305528
2.15280 4.25210 4.55288 -0.039838 0.020699 0.016965
1.91703 3.96393 12.03625 -0.009655 0.014888 -0.039889
2.58763 0.69299 8.34567 0.025110 -0.004204 -0.020135
1.46759 0.69992 14.92365 -0.011554 -0.000609 -0.025107
0.11914 1.41836 7.87318 -0.035841 0.026363 -0.026661
8.72772 2.25192 15.42446 -0.010699 0.077859 0.018483
0.47749 5.07869 2.56876 -0.005397 -0.014871 0.022139
0.67346 5.14452 10.10211 -0.267240 0.153749 -0.443581
2.98699 7.24018 6.28258 -0.014477 0.048301 -0.008347
3.71473 6.70446 13.24711 0.210890 0.062358 0.069487
1.59822 7.43957 2.49717 0.003515 -0.000704 0.018423
1.38621 7.59228 9.65365 -0.036124 0.122257 0.031481
4.09230 9.67716 6.28416 0.019969 -0.028227 0.020785
3.65285 9.19825 13.85462 0.027616 -0.011455 -0.032606
4.62673 7.89546 4.34654 0.013362 0.003216 0.029108
4.26854 8.48829 11.32903 0.143853 -0.063396 -0.041813
2.25809 9.11915 4.50065 -0.018899 0.025673 0.028847
1.80928 8.41498 12.17247 0.041646 -0.131073 -0.016461
2.68258 5.63446 8.39551 0.059470 0.021531 -0.066574
0.26254 6.26723 7.65904 -0.010109 0.061959 -0.075185
8.99973 5.25113 15.90809 0.142519 -0.091124 0.086926
5.41966 9.63397 2.44706 0.011042 -0.014923 0.011098
5.59094 0.79048 10.34187 0.078961 -0.055136 0.241114
7.94797 1.90773 6.00750 -0.026568 0.025390 0.038171
7.64366 1.95381 13.02581 -0.006763 0.038466 -0.001687
6.32127 2.31611 2.53522 -0.017020 0.023243 0.007734
6.40232 3.17232 9.60885 0.082859 -0.049844 0.193506
8.54868 4.34355 6.64167 -0.012707 -0.087640 -0.033894
8.97127 4.18094 13.72809 0.041993 0.018700 -0.061415
9.48451 3.21744 4.35364 0.052113 -0.032417 -0.001065
9.20524 3.18990 11.41077 1.115990 -0.318293 -1.749631
6.96219 3.95791 4.55639 -0.042208 0.013307 0.013011
6.86462 4.24881 12.05348 -0.022985 0.007272 -0.041071
7.37668 0.95853 8.42851 -0.087954 0.026324 0.078456
6.49484 0.97878 15.25742 0.218274 -0.138007 0.020991
4.93530 1.82047 7.91530 0.073825 0.016924 0.084405
3.83643 1.44119 15.51274 -0.211888 -0.091892 0.011073
5.38295 4.77343 2.47535 -0.005896 -0.002665 -0.008667
5.71103 5.65066 10.26152 -0.188150 0.061381 -0.332807
8.03299 6.78748 5.88898 -0.032440 0.039510 0.002673
8.14867 7.00267 13.71860 0.156183 0.052680 -0.145783
6.36138 7.17899 2.51733 0.011534 0.018120 0.011783
6.30128 8.10329 9.62575 -0.001624 0.118323 -0.049954
8.65088 9.21306 6.59520 0.010462 -0.026734 0.017660
8.63699 9.53801 13.90694 -0.092806 0.016881 0.070978
9.58184 8.14126 4.28272 0.061564 -0.026822 0.014618
9.10970 8.08260 11.38462 -0.756848 0.367524 1.734274
7.06457 8.87128 4.48811 -0.056265 0.040806 -0.002810
6.74148 8.83765 12.16509 -0.000460 -0.025433 -0.016931
7.54638 6.06967 8.42733 -0.022381 -0.008606 -0.003893
6.54379 5.65445 15.26665 0.388967 -0.031533 -0.731751
5.05150 6.64868 7.82851 0.007147 0.020697 -0.044525
4.18196 5.72447 15.92091 0.180881 -0.238351 -0.153135
5.41608 3.35275 16.22112 0.218748 -0.249229 0.034367
5.28022 2.61679 13.66071 -0.045963 0.085434 -0.278485
8.07630 7.58520 16.36694 0.107876 0.097634 0.162516
1.18489 3.56387 15.76469 -0.008347 -0.013025 -0.011343
1.74573 6.28741 14.76071 0.131272 0.113422 0.240946
6.41586 4.94388 17.84335 -0.587376 0.488258 0.029531
4.03114 6.32770 18.38524 -0.990999 0.553040 0.860927
0.98784 1.10046 2.51593 0.003121 -0.015782 -0.013363
1.92887 2.91052 1.70251 0.007400 -0.015553 -0.004659
0.91756 5.97300 2.56970 0.009887 0.009436 -0.010883
2.02938 7.68826 1.66312 0.000443 -0.015595 0.005447
5.75480 0.82636 2.53414 0.003594 -0.014113 -0.028073
6.69750 2.58163 1.68004 0.000346 -0.011542 0.001997
5.75744 5.69562 2.54052 0.013543 0.016730 -0.011027
6.75099 7.43171 1.66419 0.004514 -0.019656 0.004692
5.99158 2.21658 13.11760 0.060367 -0.065691 -0.078820
0.78574 0.14037 14.50178 0.013314 0.016517 0.006143
7.49202 8.35423 16.28185 -0.045193 0.085187 0.010645
1.45005 2.62045 15.80475 -0.014314 0.030709 -0.006357
1.16979 5.97732 15.48077 0.195211 -0.070813 0.191433
7.36518 5.16363 17.89386 -0.259400 0.219268 -0.187529
4.86634 5.96103 18.68408 0.611909 -0.150180 0.069226
4.00019 6.34037 17.40724 -0.087248 0.102545 0.230365
-----------------------------------------------------------------------------------
total drift: 0.053875 0.074966 0.053551
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1261413610 eV
energy without entropy= -846.1377372801 energy(sigma->0) = -846.13000667
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.954 0.482 2.053
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.511 2.114
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.040
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.622 0.958 0.482 2.062
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.437 1.936
29 0.623 0.956 0.473 2.052
30 0.631 0.994 0.513 2.138
31 0.617 0.948 0.476 2.041
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 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 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 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.958 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 1.234 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 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 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 1.240 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.976 0.008 4.228
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.977 0.005 4.210
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 2.947 0.005 4.186
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 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 3.003 0.007 4.250
93 1.231 3.007 0.005 4.242
94 1.234 2.959 0.005 4.198
95 1.233 3.012 0.005 4.250
96 1.245 2.989 0.011 4.244
97 1.243 2.961 0.011 4.215
98 1.246 2.957 0.011 4.213
99 1.241 2.966 0.010 4.217
100 1.239 2.957 0.010 4.206
101 1.245 2.961 0.015 4.221
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 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.157
115 0.149 0.006 0.000 0.155
116 0.159 0.006 0.000 0.166
117 0.151 0.007 0.000 0.158
--------------------------------------------------
tot 108.11 239.38 16.12 363.61
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): 1075.727
User time (sec): 889.143
System time (sec): 186.584
Elapsed time (sec): 1076.126
Maximum memory used (kb): 941740.
Average memory used (kb): N/A
Minor page faults: 289821
Major page faults: 0
Voluntary context switches: 22227