iterations/neb0_image04_iter37_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 07:55:08
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 78 1.64 35 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 1.65 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.590 0.620- 39 1.62 99 1.63 51 1.65 94 1.67
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 55 1.62 57 1.63 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 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 0.820 0.658 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 1.67
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 1.67
30 0.541 0.216 0.649- 95 1.60 78 1.62 96 1.65 76 1.66
31 0.575 0.508 0.698- 95 1.63 92 1.63 94 1.66 100 1.67
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.596- 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 0.895 0.231 0.658- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.383 0.688 0.566- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 26 1.62 14 1.63
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.863 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 0.538 0.679- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 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 0.101 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.147 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.837 0.719 0.585- 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 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.673 0.581 0.651- 24 1.62 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.431 0.586 0.679- 31 1.66 10 1.67
95 0.555 0.343 0.692- 30 1.60 31 1.63
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 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.646 0.631- 114 0.97 10 1.63
100 0.655 0.511 0.762- 115 0.98 31 1.67
101 0.415 0.647 0.784- 117 0.94 116 0.96
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.227 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.121 0.613 0.661- 99 0.97
115 0.753 0.531 0.763- 100 0.98
116 0.501 0.613 0.798- 101 0.96
117 0.412 0.649 0.744- 101 0.94
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
0.302557590 0.087881590 0.608772010
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343910490 0.347141310 0.536701080
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.336106710 0.589881470 0.619662230
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344858260 0.837647100 0.539462460
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812562520 0.122411360 0.616949100
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836883700 0.353108160 0.535968420
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.819769900 0.657579660 0.650698960
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840056610 0.856086980 0.544704750
0.965384890 0.387286990 0.650760230
0.540957640 0.215845800 0.649388380
0.575424790 0.507904980 0.698404220
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302274620 0.186876430 0.552258600
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358632810 0.436175560 0.595585200
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196778370 0.406818500 0.513694920
0.265553040 0.071117070 0.356231120
0.150610170 0.071821390 0.636850830
0.012226590 0.145558030 0.336063180
0.895454340 0.231393010 0.658429870
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.382676490 0.688288560 0.565909560
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374908730 0.944028800 0.591353540
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185908510 0.862912840 0.519513760
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923503930 0.538388440 0.679062610
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784467920 0.200619760 0.556036830
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920808380 0.429203010 0.585921730
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704520550 0.436057590 0.514457550
0.757023620 0.098367930 0.359767150
0.666922120 0.101076060 0.651396710
0.506479600 0.186823210 0.337860890
0.392933850 0.147481010 0.662118040
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.836842370 0.719008080 0.585339860
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885983330 0.979057800 0.593745100
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691968730 0.906863620 0.519268270
0.774439330 0.622893030 0.359716800
0.672851190 0.580635460 0.650792560
0.518404930 0.682313640 0.334156250
0.430718200 0.585834420 0.679203120
0.555154000 0.342939530 0.692245250
0.541728220 0.268863230 0.582706700
0.828963760 0.778641670 0.698829000
0.121711750 0.365778550 0.672867880
0.180647520 0.645744510 0.630881250
0.654795480 0.510877180 0.761569110
0.414501690 0.647384110 0.784205370
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
0.614955550 0.227202490 0.559884840
0.080581930 0.014491440 0.619017010
0.768881560 0.857576950 0.695026670
0.148815060 0.268859410 0.674585090
0.120798910 0.613222290 0.661158430
0.753251090 0.531400440 0.762894410
0.500849690 0.612855970 0.798206530
0.411589730 0.648896630 0.744165820
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
0.30255759 0.08788159 0.60877201
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34391049 0.34714131 0.53670108
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33610671 0.58988147 0.61966223
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34485826 0.83764710 0.53946246
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81256252 0.12241136 0.61694910
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83688370 0.35310816 0.53596842
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81976990 0.65757966 0.65069896
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84005661 0.85608698 0.54470475
0.96538489 0.38728699 0.65076023
0.54095764 0.21584580 0.64938838
0.57542479 0.50790498 0.69840422
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30227462 0.18687643 0.55225860
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35863281 0.43617556 0.59558520
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19677837 0.40681850 0.51369492
0.26555304 0.07111707 0.35623112
0.15061017 0.07182139 0.63685083
0.01222659 0.14555803 0.33606318
0.89545434 0.23139301 0.65842987
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38267649 0.68828856 0.56590956
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37490873 0.94402880 0.59135354
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18590851 0.86291284 0.51951376
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92350393 0.53838844 0.67906261
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78446792 0.20061976 0.55603683
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92080838 0.42920301 0.58592173
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70452055 0.43605759 0.51445755
0.75702362 0.09836793 0.35976715
0.66692212 0.10107606 0.65139671
0.50647960 0.18682321 0.33786089
0.39293385 0.14748101 0.66211804
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83684237 0.71900808 0.58533986
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88598333 0.97905780 0.59374510
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69196873 0.90686362 0.51926827
0.77443933 0.62289303 0.35971680
0.67285119 0.58063546 0.65079256
0.51840493 0.68231364 0.33415625
0.43071820 0.58583442 0.67920312
0.55515400 0.34293953 0.69224525
0.54172822 0.26886323 0.58270670
0.82896376 0.77864167 0.69882900
0.12171175 0.36577855 0.67286788
0.18064752 0.64574451 0.63088125
0.65479548 0.51087718 0.76156911
0.41450169 0.64738411 0.78420537
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
0.61495555 0.22720249 0.55988484
0.08058193 0.01449144 0.61901701
0.76888156 0.85757695 0.69502667
0.14881506 0.26885941 0.67458509
0.12079891 0.61322229 0.66115843
0.75325109 0.53140044 0.76289441
0.50084969 0.61285597 0.79820653
0.41158973 0.64889663 0.74416582
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94821798 0.85634634 14.26211584
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35117387 3.38265601 12.57366116
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27513134 5.74799381 14.51724843
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36040924 8.16230139 12.63835388
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91786921 1.19281546 14.45368609
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15486258 3.44079891 12.55649663
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.98810023 6.40766663 15.24436701
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18578043 8.34198548 12.76116858
9.40701929 3.77384836 15.24580243
5.27126435 2.10327055 15.21366316
5.60712329 4.94918865 16.36199058
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94546063 1.82098373 12.93813776
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49463286 4.25023423 13.95317948
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91747141 3.96416965 12.03468020
2.58763380 0.69298749 8.34566869
1.46759369 0.69985061 14.91993745
0.11913981 1.41836402 7.87318064
8.72559363 2.25476754 15.42548430
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.72892218 6.70690398 13.25794808
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65323064 9.19891872 13.85404150
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81155201 8.40849885 12.17100212
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
8.99891782 5.24622924 15.90886153
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64410644 1.95490314 13.02665292
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97265151 4.18229147 13.72678680
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86507369 4.24908470 12.05254685
7.37668040 0.95852859 8.42850966
6.49870255 0.98491747 15.26071367
4.93529930 1.82046514 7.91529682
3.82887317 1.43710216 15.51188956
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.15445984 7.00624481 13.71315493
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63330508 9.54025250 13.91007020
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74276474 8.83676931 12.16525086
7.54638465 6.06966901 8.42733008
6.55647731 5.65789773 15.24655984
5.05150353 6.64868245 7.82850569
4.19705597 5.70855806 15.91215335
5.40959823 3.34171252 16.21770020
5.27877313 2.61988935 13.65146610
8.07768815 7.58733360 16.37194219
1.18599824 3.56426324 15.76373337
1.76028724 6.29234114 14.78008404
6.38053669 4.97815072 17.84179741
4.03903711 6.30831793 18.37211246
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
5.99232366 2.21393377 13.11680287
0.78521611 0.14120923 14.50213242
7.49222796 8.35650423 16.28286242
1.45010157 2.61985213 15.80396362
1.17710323 5.97543422 15.48940813
7.33991966 5.17813594 17.87284611
4.88043965 5.97186469 18.70012716
4.01066204 6.32305641 17.43407870
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1356 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4239767E+04 (-0.2386992E+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 = 46057.77279290
-Hartree energ DENC = -76156.77675485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.41110830
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02407304
eigenvalues EBANDS = -1934.72384479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.76729100 eV
energy without entropy = 4239.74321797 energy(sigma->0) = 4239.75926666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4666253E+04 (-0.4570404E+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 = 46057.77279290
-Hartree energ DENC = -76156.77675485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.41110830
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01437679
eigenvalues EBANDS = -6600.96750100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.48606144 eV
energy without entropy = -426.50043824 energy(sigma->0) = -426.49085371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5161525E+03 (-0.5139114E+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 = 46057.77279290
-Hartree energ DENC = -76156.77675485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.41110830
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11481287
eigenvalues EBANDS = -7117.22041217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.63853654 eV
energy without entropy = -942.75334941 energy(sigma->0) = -942.67680750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1239579E+02 (-0.1234864E+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 = 46057.77279290
-Hartree energ DENC = -76156.77675485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.41110830
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11450587
eigenvalues EBANDS = -7129.61589757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.03432894 eV
energy without entropy = -955.14883481 energy(sigma->0) = -955.07249757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4088686E+00 (-0.4083094E+00)
number of electron 559.9999979 magnetization
augmentation part 51.9332400 magnetization
Broyden mixing:
rms(total) = 0.81378E+01 rms(broyden)= 0.81322E+01
rms(prec ) = 0.84499E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -76156.77675485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.41110830
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11256177
eigenvalues EBANDS = -7130.02282210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.44319757 eV
energy without entropy = -955.55575934 energy(sigma->0) = -955.48071816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1082147E+03 (-0.4710627E+02)
number of electron 559.9999991 magnetization
augmentation part 42.2958112 magnetization
Broyden mixing:
rms(total) = 0.37690E+01 rms(broyden)= 0.37666E+01
rms(prec ) = 0.38029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77473.82532265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.39036105
PAW double counting = 45942.26887668 -45545.70617660
entropy T*S EENTRO = 0.07776508
eigenvalues EBANDS = -5764.92397160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22850415 eV
energy without entropy = -847.30626923 energy(sigma->0) = -847.25442584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.7000676E+00 (-0.1509838E+01)
number of electron 559.9999989 magnetization
augmentation part 41.5984441 magnetization
Broyden mixing:
rms(total) = 0.14813E+01 rms(broyden)= 0.14811E+01
rms(prec ) = 0.15092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
1.2417 1.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77683.03225687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.62214430
PAW double counting = 65581.16613417 -65184.33188320
entropy T*S EENTRO = 0.01169992
eigenvalues EBANDS = -5566.45423875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52843654 eV
energy without entropy = -846.54013646 energy(sigma->0) = -846.53233651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3160760E+00 (-0.1545214E+00)
number of electron 559.9999988 magnetization
augmentation part 41.8165122 magnetization
Broyden mixing:
rms(total) = 0.58273E+00 rms(broyden)= 0.58269E+00
rms(prec ) = 0.60025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
1.1040 1.1040 2.4879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77779.22688634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.71838219
PAW double counting = 76172.87323476 -75776.04310423
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -5474.03554677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21236056 eV
energy without entropy = -846.22395649 energy(sigma->0) = -846.21622587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5824901E-01 (-0.5356475E-01)
number of electron 559.9999989 magnetization
augmentation part 41.7350461 magnetization
Broyden mixing:
rms(total) = 0.10008E+00 rms(broyden)= 0.10000E+00
rms(prec ) = 0.10998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
2.5220 1.2198 1.0940 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77898.10608129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48853943
PAW double counting = 83609.96556699 -83213.74561694
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -5360.25807955
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15411154 eV
energy without entropy = -846.16570748 energy(sigma->0) = -846.15797685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.5442592E-03 (-0.6129248E-02)
number of electron 559.9999988 magnetization
augmentation part 41.7066325 magnetization
Broyden mixing:
rms(total) = 0.72464E-01 rms(broyden)= 0.72447E-01
rms(prec ) = 0.80533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
2.5631 1.4862 0.9150 0.9150 1.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77915.77932561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93758306
PAW double counting = 83303.19760912 -82906.96127763
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5343.05080456
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15465580 eV
energy without entropy = -846.16625172 energy(sigma->0) = -846.15852111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1231262E-02 (-0.1484051E-02)
number of electron 559.9999988 magnetization
augmentation part 41.7132374 magnetization
Broyden mixing:
rms(total) = 0.35299E-01 rms(broyden)= 0.35290E-01
rms(prec ) = 0.44272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
2.5274 2.1550 1.0240 1.0240 0.9606 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77929.38285871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12198103
PAW double counting = 82982.85250917 -82586.53479201
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5329.71182382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15342454 eV
energy without entropy = -846.16502046 energy(sigma->0) = -846.15728985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.6836253E-04 (-0.4203147E-03)
number of electron 559.9999988 magnetization
augmentation part 41.7124176 magnetization
Broyden mixing:
rms(total) = 0.12518E-01 rms(broyden)= 0.12512E-01
rms(prec ) = 0.22794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
2.8943 2.5227 1.1624 1.1624 0.9213 0.9574 0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77943.79790038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.25189224
PAW double counting = 82619.44810288 -82223.06710148
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5315.49004597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15349290 eV
energy without entropy = -846.16508882 energy(sigma->0) = -846.15735821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3339187E-02 (-0.5100390E-03)
number of electron 559.9999988 magnetization
augmentation part 41.7148685 magnetization
Broyden mixing:
rms(total) = 0.12632E-01 rms(broyden)= 0.12626E-01
rms(prec ) = 0.17282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
2.8199 2.5751 1.4134 1.0733 1.0733 1.1144 0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77958.36545276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.35528271
PAW double counting = 82485.30313294 -82088.87203148
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5301.07932331
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15683209 eV
energy without entropy = -846.16842801 energy(sigma->0) = -846.16069739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5874328E-02 (-0.3273195E-03)
number of electron 559.9999988 magnetization
augmentation part 41.7137124 magnetization
Broyden mixing:
rms(total) = 0.70599E-02 rms(broyden)= 0.70498E-02
rms(prec ) = 0.10139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
3.1068 2.6346 1.8364 1.1665 1.1665 1.0013 1.0013 1.0907 0.8708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77967.52376321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.38035477
PAW double counting = 82583.47056679 -82187.04810964
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5291.94331495
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16270642 eV
energy without entropy = -846.17430233 energy(sigma->0) = -846.16657172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3630814E-02 (-0.7392891E-04)
number of electron 559.9999988 magnetization
augmentation part 41.7122695 magnetization
Broyden mixing:
rms(total) = 0.41704E-02 rms(broyden)= 0.41673E-02
rms(prec ) = 0.59440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6691
4.4247 2.6739 2.3843 1.1357 1.1357 1.0666 1.0666 0.9275 0.9380 0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77974.14670022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.41013089
PAW double counting = 82604.63093491 -82208.20821954
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5285.35404307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16633723 eV
energy without entropy = -846.17793315 energy(sigma->0) = -846.17020254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2205477E-02 (-0.3273253E-04)
number of electron 559.9999988 magnetization
augmentation part 41.7123995 magnetization
Broyden mixing:
rms(total) = 0.33516E-02 rms(broyden)= 0.33502E-02
rms(prec ) = 0.41977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7387
5.2830 2.7865 2.4301 1.2505 1.2505 0.9762 0.9762 1.1903 1.1903 0.9772
0.8148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77978.19681399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.41832563
PAW double counting = 82622.77446971 -82226.35141270
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5281.31467117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16854271 eV
energy without entropy = -846.18013863 energy(sigma->0) = -846.17240801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1426128E-02 (-0.1380968E-04)
number of electron 559.9999988 magnetization
augmentation part 41.7123777 magnetization
Broyden mixing:
rms(total) = 0.23405E-02 rms(broyden)= 0.23395E-02
rms(prec ) = 0.28191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8037
5.8108 2.9161 2.4507 2.1442 1.1596 1.1596 1.0549 1.0549 0.9691 0.9691
0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77979.91710930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.41515534
PAW double counting = 82620.47477243 -82224.05415738
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5279.59018974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16996884 eV
energy without entropy = -846.18156475 energy(sigma->0) = -846.17383414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.8939455E-03 (-0.4700505E-05)
number of electron 559.9999988 magnetization
augmentation part 41.7125942 magnetization
Broyden mixing:
rms(total) = 0.10186E-02 rms(broyden)= 0.10180E-02
rms(prec ) = 0.13238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8412
6.6128 3.1448 2.5893 2.3030 1.0648 1.0648 0.9885 0.9885 1.1403 1.1403
1.0823 0.9275 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77980.88126909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.41184105
PAW double counting = 82613.26745596 -82216.84661052
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5278.62383999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17086278 eV
energy without entropy = -846.18245870 energy(sigma->0) = -846.17472809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2841
total energy-change (2. order) :-0.2619763E-03 (-0.4571589E-05)
number of electron 559.9999988 magnetization
augmentation part 41.7126548 magnetization
Broyden mixing:
rms(total) = 0.69539E-03 rms(broyden)= 0.69396E-03
rms(prec ) = 0.86254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8049
6.8637 3.3631 2.6601 2.4032 1.1080 1.1080 1.1339 1.1339 1.0068 1.0068
0.8742 0.8742 0.9503 0.7827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77981.31528221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.41208946
PAW double counting = 82612.49085762 -82216.06962575
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5278.19072369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17112476 eV
energy without entropy = -846.18272068 energy(sigma->0) = -846.17499006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1223312E-03 (-0.5927848E-06)
number of electron 559.9999988 magnetization
augmentation part 41.7125884 magnetization
Broyden mixing:
rms(total) = 0.62075E-03 rms(broyden)= 0.62067E-03
rms(prec ) = 0.70285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8859
7.3666 3.7143 2.7845 2.4362 1.6548 1.2753 1.2753 0.9992 0.9992 1.1491
0.9593 0.9593 1.0069 0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77981.48394262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.41293832
PAW double counting = 82609.73915050 -82213.31733183
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5278.02362126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17124709 eV
energy without entropy = -846.18284301 energy(sigma->0) = -846.17511239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.6245609E-04 (-0.5415857E-06)
number of electron 559.9999988 magnetization
augmentation part 41.7125738 magnetization
Broyden mixing:
rms(total) = 0.36222E-03 rms(broyden)= 0.36208E-03
rms(prec ) = 0.40269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9142
7.6798 4.2804 2.8327 2.4614 2.1745 0.9867 0.9867 1.1393 1.1393 1.0726
1.0726 1.0062 1.0062 0.8498 0.9698 0.9698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77981.63040049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.41381519
PAW double counting = 82610.31089881 -82213.88823443
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.87894843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17130954 eV
energy without entropy = -846.18290546 energy(sigma->0) = -846.17517485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1246832E-04 (-0.2580996E-06)
number of electron 559.9999988 magnetization
augmentation part 41.7125480 magnetization
Broyden mixing:
rms(total) = 0.23913E-03 rms(broyden)= 0.23902E-03
rms(prec ) = 0.26098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8522
7.6446 4.3441 2.8830 2.3838 2.3838 1.1836 1.1836 0.9897 0.9897 0.9869
0.9869 1.1556 1.0761 0.9785 0.9785 0.8104 0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77981.68347589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.41420772
PAW double counting = 82610.88265891 -82214.45992959
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.82634298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17132201 eV
energy without entropy = -846.18291793 energy(sigma->0) = -846.17518732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3162160E-05 (-0.7890863E-07)
number of electron 559.9999988 magnetization
augmentation part 41.7125480 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.77279290
-Hartree energ DENC = -77981.70581114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.41442632
PAW double counting = 82611.15610378 -82214.73341903
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.80418492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17132517 eV
energy without entropy = -846.18292109 energy(sigma->0) = -846.17519048
--------------------------------------------------------------------------------------------------------
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 -90.3067 2 -90.3006 3 -90.1671 4 -89.9629 5 -90.0798
6 -90.2265 7 -90.3969 8 -90.1900 9 -90.2461 10 -90.2722
11 -89.9367 12 -90.4362 13 -90.2144 14 -90.3330 15 -90.4492
16 -90.2823 17 -91.2076 18 -89.9763 19 -90.3861 20 -90.1979
21 -90.4657 22 -90.2411 23 -90.1770 24 -90.6712 25 -89.9566
26 -90.5704 27 -90.1926 28 -91.2187 29 -90.8355 30 -90.5411
31 -90.7355 32 -75.4530 33 -76.3122 34 -76.1548 35 -75.9860
36 -76.4657 37 -76.1201 38 -76.1483 39 -75.8759 40 -76.0680
41 -76.2372 42 -76.0771 43 -75.7394 44 -76.1937 45 -76.2941
46 -76.1969 47 -76.7518 48 -75.4807 49 -75.9956 50 -76.1080
51 -76.1212 52 -76.4366 53 -76.2112 54 -76.1628 55 -76.1570
56 -76.0567 57 -76.3048 58 -76.0576 59 -76.3462 60 -76.1256
61 -76.0787 62 -76.6270 63 -75.4820 64 -76.4964 65 -76.1370
66 -76.9332 67 -76.5167 68 -76.4226 69 -76.1218 70 -76.6262
71 -76.0790 72 -76.3690 73 -76.0630 74 -76.5368 75 -76.2701
76 -76.8048 77 -76.2873 78 -76.3305 79 -75.5061 80 -76.1084
81 -76.0943 82 -76.6168 83 -76.5020 84 -76.2379 85 -76.1638
86 -76.9367 87 -76.0560 88 -76.5456 89 -76.0460 90 -76.4772
91 -76.1813 92 -76.2812 93 -76.1906 94 -76.3564 95 -76.5086
96 -76.4914 97 -76.3708 98 -76.3555 99 -76.0260 100 -76.3028
101 -74.7004 102 -38.9403 103 -40.6758 104 -38.9768 105 -40.6342
106 -38.9531 107 -40.7209 108 -38.9815 109 -40.7046 110 -40.4925
111 -40.3245 112 -40.6436 113 -40.1983 114 -40.1345 115 -40.4591
116 -38.9705 117 -39.3315
E-fermi : -1.3519 XC(G=0): -6.1367 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1529 2.00000
256 -3.1496 2.00000
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259 -3.0818 2.00000
260 -3.0698 2.00000
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262 -3.0325 2.00000
263 -3.0148 2.00000
264 -2.9887 2.00000
265 -2.9793 2.00000
266 -2.9675 2.00000
267 -2.9354 2.00000
268 -2.8697 2.00000
269 -2.8443 2.00000
270 -2.8084 2.00000
271 -2.7526 2.00000
272 -2.7330 2.00000
273 -2.6987 2.00000
274 -2.6630 2.00000
275 -2.5723 2.00000
276 -2.5582 2.00000
277 -2.5117 2.00000
278 -2.4649 2.00000
279 -2.4357 2.00000
280 -1.5204 2.00017
281 2.5106 -0.00000
282 3.1199 -0.00000
283 3.6123 -0.00000
284 3.9201 -0.00000
285 4.3408 0.00000
286 4.4480 0.00000
287 4.4801 0.00000
288 4.5410 0.00000
289 4.6001 0.00000
290 4.8123 0.00000
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292 4.9416 0.00000
293 5.1552 0.00000
294 5.1905 0.00000
295 5.2278 0.00000
296 5.2966 0.00000
297 5.3402 0.00000
298 5.3823 0.00000
299 5.4413 0.00000
300 5.5028 0.00000
301 5.6246 0.00000
302 5.6596 0.00000
303 5.7305 0.00000
304 5.7396 0.00000
305 5.8212 0.00000
306 5.8743 0.00000
307 5.9428 0.00000
308 6.0242 0.00000
309 6.0664 0.00000
310 6.1126 0.00000
311 6.2095 0.00000
312 6.2177 0.00000
313 6.2395 0.00000
314 6.2465 0.00000
315 6.3274 0.00000
316 6.3535 0.00000
317 6.3683 0.00000
318 6.4152 0.00000
319 6.4304 0.00000
320 6.4474 0.00000
321 6.5410 0.00000
322 6.5732 0.00000
323 6.6069 0.00000
324 6.6092 0.00000
325 6.6313 0.00000
326 6.6513 0.00000
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331 6.8116 0.00000
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333 6.8826 0.00000
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335 6.9028 0.00000
336 6.9370 0.00000
337 6.9662 0.00000
338 7.0206 0.00000
339 7.0282 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -21.7964 2.00000
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5 -21.6964 2.00000
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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 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.199 0.015 0.076 -0.081 -0.007 -0.034
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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 -1.968 -0.016 0.046 0.668 0.005 -0.018
-0.007 0.005 -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 57608.68778 57527.23608-69078.33958 -47.43329 391.68004 -142.70937
Hartree 67553.13674 67232.30578-56803.62885 11.73458 441.07287 -93.58834
E(xc) -2611.47994 -2610.12268 -2611.44426 0.68974 -0.12614 -0.45333
Local ************************117980.75002 49.38251 -853.52881 203.06007
n-local -801.32268 -795.09222 -783.37190 -10.34866 -5.61953 1.52486
augment 335.53884 332.30159 330.00489 0.36107 1.93340 1.87698
Kinetic 10532.81509 10481.76580 10444.45869 4.27716 29.37971 26.34484
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.5277333 -21.8130856 -37.9737963 8.6631055 4.7915398 -3.9442851
in kB -11.9039617 -15.7106924 -27.3503092 6.2395293 3.4510664 -2.8408384
external PRESSURE = -18.3216544 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
-----------------------------------------------------------------------------------------------
0.460E+01 0.110E+02 0.734E+02 -.413E+01 -.102E+02 -.733E+02 -.453E+00 -.737E+00 -.333E-01 -.423E-04 -.977E-04 -.224E-03
0.237E+01 0.779E+01 0.231E+03 -.253E+01 -.758E+01 -.231E+03 0.827E-01 -.259E+00 -.317E+00 -.943E-05 -.237E-04 0.195E-03
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0.169E+02 -.120E+01 -.769E+02 -.142E+02 0.238E+01 0.775E+02 -.278E+01 -.691E+00 -.110E+01 -.214E-04 0.370E-04 -.349E-03
0.818E+01 0.268E+00 0.375E+03 -.800E+01 -.908E-01 -.375E+03 -.195E+00 -.159E+00 0.286E+00 -.657E-04 -.549E-04 0.528E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.217E-04 -.268E-04 -.222E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.727E-04 -.311E-04 -.173E-03
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.885E-05 -.275E-04 0.207E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.576E-04 0.894E-04 -.183E-03
-.327E+02 0.401E+02 -.270E+02 0.384E+02 -.433E+02 0.223E+02 -.569E+01 0.318E+01 0.451E+01 0.270E-05 -.142E-04 -.327E-04
0.458E+02 0.551E+02 -.962E+02 -.516E+02 -.598E+02 0.929E+02 0.583E+01 0.468E+01 0.331E+01 0.948E-04 -.732E-06 0.704E-04
0.464E+02 -.769E+02 -.146E+03 -.514E+02 0.837E+02 0.145E+03 0.494E+01 -.669E+01 0.502E+00 -.632E-04 -.963E-04 0.179E-03
-.237E+02 0.748E+02 -.162E+03 0.261E+02 -.825E+02 0.163E+03 -.236E+01 0.772E+01 -.451E+00 0.483E-04 0.102E-03 0.230E-03
0.379E+02 -.371E+01 -.193E+03 -.429E+02 0.105E+01 0.199E+03 0.515E+01 0.256E+01 -.602E+01 0.901E-04 0.561E-04 0.169E-03
-.906E+02 -.150E+02 -.154E+03 0.981E+02 0.167E+02 0.154E+03 -.788E+01 -.156E+01 -.542E+00 0.914E-04 0.636E-04 0.217E-03
-.544E+02 0.105E+02 -.155E+03 0.622E+02 -.135E+02 0.158E+03 -.738E+01 0.296E+01 -.326E+01 -.240E-03 0.695E-04 0.179E-03
0.269E+02 -.344E+02 -.743E+02 -.277E+02 0.348E+02 0.634E+02 0.760E+00 -.341E+00 0.926E+01 -.974E-04 0.582E-04 0.455E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.459E+02 0.907E+02 0.426E-12 0.142E-12 -.114E-11 0.140E+03 0.460E+02 -.907E+02 -.152E-02 0.134E-02 0.231E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.013847 0.081941 0.080030
3.62532 1.19678 7.19420 -0.073608 -0.052107 -0.067821
2.94822 0.85635 14.26212 -0.134780 -0.135814 -0.199084
0.96230 3.86229 3.50492 -0.006143 -0.035910 -0.018782
0.89405 3.71081 10.83523 -0.049210 0.487692 -0.542811
3.40850 3.60253 5.35461 -0.014763 0.016664 -0.077149
3.35117 3.38266 12.57366 0.003348 -0.056108 -0.027011
1.23929 6.13935 8.94711 -0.101018 -0.206484 0.212513
3.68274 6.07182 7.18273 -0.022965 -0.000510 0.038253
3.27513 5.74799 14.51725 -0.006070 -0.044615 -0.020604
1.08982 8.71998 3.43246 -0.001441 -0.010352 -0.035709
0.84398 8.52481 10.85858 0.415088 -0.187532 -0.020913
3.48793 8.48349 5.35145 -0.013015 -0.030656 -0.083716
3.36041 8.16230 12.63835 0.063522 -0.000232 0.018895
6.07189 1.67656 9.05853 0.017856 -0.046966 -0.201195
8.45604 0.95268 7.21879 0.073405 -0.029105 -0.101656
7.91787 1.19282 14.45369 0.146316 0.005938 -0.020551
5.79779 3.58460 3.47826 0.036111 -0.020279 -0.011564
5.83046 4.12716 10.79817 -0.257468 0.842243 -0.189290
8.23616 3.37556 5.37470 0.017778 0.056342 -0.082276
8.15486 3.44080 12.55650 -0.006670 0.025549 -0.065828
6.14379 6.60354 9.02142 -0.062149 -0.076729 0.114727
8.51838 5.88055 7.14556 0.054990 0.021517 0.026180
7.98810 6.40767 15.24437 -0.025034 0.016223 -0.009590
5.86898 8.46188 3.45629 0.038080 -0.000420 0.005105
5.73321 9.00119 10.85066 0.362375 -0.660706 0.619909
8.33456 8.27454 5.30321 0.004381 0.004929 -0.106963
8.18578 8.34199 12.76117 0.030165 0.219628 -0.097857
9.40702 3.77385 15.24580 0.064987 -0.110269 -0.035084
5.27126 2.10327 15.21366 -0.135598 -0.091341 -0.059894
5.60712 4.94919 16.36199 0.370284 -0.198892 -0.251732
0.68013 0.15666 2.41968 -0.009938 -0.016688 0.017044
0.77674 0.28839 10.27115 -0.114078 -0.011218 -0.036002
2.92021 2.35439 6.28671 0.004978 0.008502 0.032996
2.94546 1.82098 12.93814 -0.015448 0.005580 -0.038483
1.48725 2.62644 2.51923 0.006450 0.038609 0.008625
1.50449 2.70336 9.72062 -0.028870 -0.154533 -0.073270
4.05737 4.77897 6.27447 0.023278 -0.073337 -0.009989
3.49463 4.25023 13.95318 -0.034967 -0.063450 -0.130706
4.51547 3.01862 4.31122 0.031517 -0.021770 0.008759
4.35234 3.66185 11.25916 -0.510138 -0.651539 1.290084
2.15280 4.25210 4.55288 -0.039804 0.020440 0.016619
1.91747 3.96417 12.03468 0.022412 0.018733 0.008171
2.58763 0.69299 8.34567 0.023937 -0.004389 -0.018974
1.46759 0.69985 14.91994 -0.068057 0.024948 0.047211
0.11914 1.41836 7.87318 -0.034589 0.025361 -0.024767
8.72559 2.25477 15.42548 0.012120 0.054415 0.037686
0.47749 5.07869 2.56876 -0.005150 -0.014866 0.021923
0.67346 5.14452 10.10211 -0.266154 0.153681 -0.443946
2.98699 7.24018 6.28258 -0.014307 0.048520 -0.009066
3.72892 6.70690 13.25795 0.157361 0.034629 0.058146
1.59822 7.43957 2.49717 0.003884 -0.001079 0.018043
1.38621 7.59228 9.65365 -0.040217 0.120320 0.021096
4.09230 9.67716 6.28416 0.019959 -0.028382 0.020649
3.65323 9.19892 13.85404 0.021084 0.016187 -0.010479
4.62673 7.89546 4.34654 0.013776 0.003022 0.028570
4.26854 8.48829 11.32903 0.130920 -0.081943 -0.001014
2.25809 9.11915 4.50065 -0.018886 0.025522 0.028443
1.81155 8.40850 12.17100 0.060128 -0.136655 0.013312
2.68258 5.63446 8.39551 0.060141 0.020786 -0.067130
0.26254 6.26723 7.65904 -0.010738 0.060971 -0.076488
8.99892 5.24623 15.90886 0.211569 -0.017092 0.132064
5.41966 9.63397 2.44706 0.011044 -0.015234 0.010628
5.59094 0.79048 10.34187 0.079493 -0.057156 0.244451
7.94797 1.90773 6.00750 -0.026192 0.024974 0.038178
7.64411 1.95490 13.02665 -0.019484 0.028248 -0.004497
6.32127 2.31611 2.53522 -0.016989 0.023039 0.007578
6.40232 3.17232 9.60885 0.081296 -0.054521 0.189438
8.54868 4.34355 6.64167 -0.012614 -0.088544 -0.034710
8.97265 4.18229 13.72679 0.072862 0.002618 0.003535
9.48451 3.21744 4.35364 0.052438 -0.032719 -0.001378
9.20524 3.18990 11.41077 1.100932 -0.320148 -1.727340
6.96219 3.95791 4.55639 -0.042307 0.013045 0.012544
6.86507 4.24908 12.05255 -0.010669 -0.000668 -0.031518
7.37668 0.95853 8.42851 -0.087274 0.025462 0.078227
6.49870 0.98492 15.26071 0.121300 -0.215347 -0.011136
4.93530 1.82047 7.91530 0.073090 0.015741 0.084080
3.82887 1.43710 15.51189 -0.054810 -0.041634 0.050976
5.38295 4.77343 2.47535 -0.005957 -0.002580 -0.009269
5.71103 5.65066 10.26152 -0.191138 0.063708 -0.335888
8.03299 6.78748 5.88898 -0.032321 0.039855 0.001820
8.15446 7.00624 13.71315 0.216160 -0.009495 -0.040953
6.36138 7.17899 2.51733 0.011573 0.017839 0.011275
6.30128 8.10329 9.62575 -0.000712 0.119774 -0.050858
8.65088 9.21306 6.59520 0.010767 -0.026616 0.017764
8.63331 9.54025 13.91007 -0.067382 0.001998 0.047955
9.58184 8.14126 4.28272 0.061986 -0.026948 0.014189
9.10970 8.08260 11.38462 -0.720267 0.392503 1.697767
7.06457 8.87128 4.48811 -0.056360 0.040674 -0.003274
6.74276 8.83677 12.16525 -0.055062 0.002777 -0.054205
7.54638 6.06967 8.42733 -0.021807 -0.008635 -0.004992
6.55648 5.65790 15.24656 0.054729 -0.291808 -0.399588
5.05150 6.64868 7.82851 0.006674 0.020617 -0.045606
4.19706 5.70856 15.91215 -0.313752 0.060996 -0.265204
5.40960 3.34171 16.21770 0.311015 0.036361 0.018055
5.27877 2.61989 13.65147 -0.058300 -0.017065 -0.144438
8.07769 7.58733 16.37194 0.120265 0.026302 0.046857
1.18600 3.56426 15.76373 -0.025157 -0.055537 -0.022211
1.76029 6.29234 14.78008 0.189155 0.121310 0.149385
6.38054 4.97815 17.84180 -0.370711 0.479377 -0.216604
4.03904 6.30832 18.37211 -0.905131 0.467803 3.010913
0.98784 1.10046 2.51593 0.003262 -0.015953 -0.013315
1.92887 2.91052 1.70251 0.007468 -0.015811 -0.004561
0.91756 5.97300 2.56970 0.009915 0.008977 -0.010760
2.02938 7.68826 1.66312 0.000453 -0.015775 0.005780
5.75480 0.82636 2.53414 0.003814 -0.014187 -0.028008
6.69750 2.58163 1.68004 0.000571 -0.011777 0.002014
5.75744 5.69562 2.54052 0.013731 0.016349 -0.010851
6.75099 7.43171 1.66419 0.004871 -0.019903 0.004969
5.99232 2.21393 13.11680 0.081557 -0.069934 -0.140547
0.78522 0.14121 14.50213 -0.048999 -0.030460 -0.027934
7.49223 8.35650 16.28286 -0.012068 0.030403 0.001878
1.45010 2.61985 15.80396 -0.015551 0.062006 -0.005490
1.17710 5.97543 15.48941 0.175720 -0.106443 0.240337
7.33992 5.17814 17.87285 -0.441573 0.136362 -0.180609
4.88044 5.97186 18.70013 0.401950 -0.057426 -0.130030
4.01066 6.32306 17.43408 -0.060280 0.156281 -1.692481
-----------------------------------------------------------------------------------
total drift: 0.034614 0.102451 0.050267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1713251748 eV
energy without entropy= -846.1829210942 energy(sigma->0) = -846.17519048
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.992 0.509 2.133
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 0.618 0.956 0.484 2.058
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.510 2.111
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
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 0.621 0.956 0.480 2.057
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 0.900 0.440 1.941
29 0.623 0.957 0.475 2.055
30 0.631 0.993 0.511 2.135
31 0.617 0.948 0.475 2.039
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
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 4.246
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 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.974 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.234 2.985 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.235
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 1.240 2.953 0.006 4.199
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.959 0.007 4.206
77 1.231 3.005 0.005 4.241
78 1.244 2.976 0.008 4.229
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 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 1.239 2.997 0.006 4.243
93 1.231 3.007 0.005 4.242
94 1.234 2.975 0.005 4.214
95 1.233 3.006 0.005 4.244
96 1.246 2.987 0.011 4.243
97 1.243 2.958 0.011 4.212
98 1.246 2.956 0.011 4.213
99 1.240 2.967 0.010 4.217
100 1.240 2.950 0.010 4.199
101 1.243 2.985 0.016 4.244
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 0.152 0.006 0.000 0.159
113 0.147 0.006 0.000 0.153
114 0.151 0.006 0.000 0.157
115 0.148 0.006 0.000 0.154
116 0.157 0.006 0.000 0.164
117 0.164 0.008 0.001 0.173
--------------------------------------------------
tot 108.12 239.42 16.13 363.67
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1030.476
User time (sec): 839.962
System time (sec): 190.514
Elapsed time (sec): 1030.720
Maximum memory used (kb): 940364.
Average memory used (kb): N/A
Minor page faults: 306783
Major page faults: 0
Voluntary context switches: 21841