./iterations/neb0_image04_iter45_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 10:41:31
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.589 0.619- 39 1.61 99 1.63 51 1.64 94 1.66
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.837 0.540- 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 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.658 0.651- 92 1.62 97 1.64 82 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.857 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.540 0.216 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.576 0.508 0.698- 95 1.62 92 1.63 100 1.65 94 1.68
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.61 7 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.566- 14 1.62 10 1.64
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 26 1.62 14 1.63
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.862 0.519- 14 1.64 12 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 1.69
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.101 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.147 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.838 0.719 0.585- 28 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.673 0.579 0.650- 24 1.62 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.678- 10 1.66 31 1.68
95 0.556 0.343 0.692- 30 1.61 31 1.62
96 0.541 0.269 0.582- 110 0.98 30 1.65
97 0.830 0.779 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.182 0.647 0.632- 114 0.97 10 1.63
100 0.651 0.516 0.761- 115 0.98 31 1.65
101 0.413 0.644 0.786- 116 0.98 117 1.01
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.227 0.560- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.122 0.613 0.662- 99 0.97
115 0.750 0.533 0.762- 100 0.98
116 0.504 0.615 0.799- 101 0.98
117 0.412 0.649 0.743- 101 1.01
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
0.301772120 0.087366440 0.608438830
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343911750 0.346774580 0.536563650
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335943940 0.589406600 0.619243530
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345356870 0.837401900 0.539547570
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813104940 0.122800870 0.616986750
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836814030 0.353363350 0.535912260
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820118110 0.657584490 0.650651840
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840162100 0.857089880 0.544561060
0.965520610 0.386890040 0.650732370
0.540137590 0.215537540 0.649147280
0.576069280 0.507706360 0.697861630
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302095810 0.186829740 0.552213330
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358617240 0.435704630 0.595302120
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196854170 0.406917100 0.513663090
0.265553040 0.071117070 0.356231120
0.150141160 0.071854210 0.636822690
0.012226590 0.145558030 0.336063180
0.895400500 0.231745230 0.658547000
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.384362760 0.688746260 0.566239700
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375055300 0.944138330 0.591308280
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186261490 0.861738910 0.519492910
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924357890 0.538025320 0.679344580
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784370370 0.200853580 0.556064950
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921274640 0.429249570 0.585866610
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704463180 0.436106600 0.514367340
0.757023620 0.098367930 0.359767150
0.667522560 0.100753630 0.651482240
0.506479600 0.186823210 0.337860890
0.392059680 0.146976550 0.662144940
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.838304750 0.719287670 0.585137480
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885362630 0.979208230 0.593939970
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691741480 0.906865070 0.519168980
0.774439330 0.622893030 0.359716800
0.673123320 0.579369840 0.649838670
0.518404930 0.682313640 0.334156250
0.429982750 0.585598070 0.678373270
0.555916330 0.342967500 0.692150070
0.541361020 0.268802450 0.582155870
0.829661730 0.779030650 0.699050790
0.121656230 0.365696660 0.672792950
0.182106150 0.646784890 0.631808920
0.651066390 0.515690550 0.761100260
0.412857300 0.644198350 0.786365300
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
0.615276390 0.226681570 0.559592960
0.080291020 0.014408960 0.618978150
0.768948850 0.857770400 0.695061190
0.148800270 0.269004750 0.674548390
0.122387300 0.612600420 0.661875460
0.749593960 0.533098050 0.761816880
0.504004240 0.614655420 0.799170270
0.411563680 0.648599480 0.743466800
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
0.30177212 0.08736644 0.60843883
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34391175 0.34677458 0.53656365
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33594394 0.58940660 0.61924353
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34535687 0.83740190 0.53954757
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81310494 0.12280087 0.61698675
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83681403 0.35336335 0.53591226
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82011811 0.65758449 0.65065184
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84016210 0.85708988 0.54456106
0.96552061 0.38689004 0.65073237
0.54013759 0.21553754 0.64914728
0.57606928 0.50770636 0.69786163
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30209581 0.18682974 0.55221333
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35861724 0.43570463 0.59530212
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19685417 0.40691710 0.51366309
0.26555304 0.07111707 0.35623112
0.15014116 0.07185421 0.63682269
0.01222659 0.14555803 0.33606318
0.89540050 0.23174523 0.65854700
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38436276 0.68874626 0.56623970
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37505530 0.94413833 0.59130828
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18626149 0.86173891 0.51949291
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92435789 0.53802532 0.67934458
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78437037 0.20085358 0.55606495
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92127464 0.42924957 0.58586661
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70446318 0.43610660 0.51436734
0.75702362 0.09836793 0.35976715
0.66752256 0.10075363 0.65148224
0.50647960 0.18682321 0.33786089
0.39205968 0.14697655 0.66214494
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83830475 0.71928767 0.58513748
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88536263 0.97920823 0.59393997
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69174148 0.90686507 0.51916898
0.77443933 0.62289303 0.35971680
0.67312332 0.57936984 0.64983867
0.51840493 0.68231364 0.33415625
0.42998275 0.58559807 0.67837327
0.55591633 0.34296750 0.69215007
0.54136102 0.26880245 0.58215587
0.82966173 0.77903065 0.69905079
0.12165623 0.36569666 0.67279295
0.18210615 0.64678489 0.63180892
0.65106639 0.51569055 0.76110026
0.41285730 0.64419835 0.78636530
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
0.61527639 0.22668157 0.55959296
0.08029102 0.01440896 0.61897815
0.76894885 0.85777040 0.69506119
0.14880027 0.26900475 0.67454839
0.12238730 0.61260042 0.66187546
0.74959396 0.53309805 0.76181688
0.50400424 0.61465542 0.79917027
0.41156368 0.64859948 0.74346680
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94056410 0.85132655 14.25431021
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35118614 3.37908248 12.57044149
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27354525 5.74336652 14.50743926
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36526786 8.15991208 12.64034781
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92315473 1.19661097 14.45456814
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15418369 3.44328556 12.55518094
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99149330 6.40771370 15.24326310
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18680835 8.35175806 12.75780225
9.40834179 3.76998035 15.24514973
5.26327352 2.10026676 15.20801475
5.61340341 4.94725324 16.34927895
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94371824 1.82052877 12.93707719
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49448114 4.24564534 13.94654757
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91821003 3.96513044 12.03393450
2.58763380 0.69298749 8.34566869
1.46302351 0.70017042 14.91927820
0.11913981 1.41836402 7.87318064
8.72506900 2.25819968 15.42822838
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.74535373 6.71136396 13.26568249
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65465886 9.19998601 13.85298117
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81499156 8.39705970 12.17051366
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00723907 5.24269089 15.91546743
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64315588 1.95718156 13.02731171
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97719490 4.18274517 13.72549546
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86451465 4.24956226 12.05043344
7.37668040 0.95852859 8.42850966
6.50455343 0.98177561 15.26271744
4.93529930 1.82046514 7.91529682
3.82035498 1.43218654 15.51251977
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.16870974 7.00896923 13.70841364
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62725678 9.54171834 13.91463556
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74055034 8.83678344 12.16292473
7.54638465 6.06966901 8.42733008
6.55912903 5.64556512 15.22421241
5.05150353 6.64868245 7.82850569
4.18988951 5.70625499 15.89271189
5.41702661 3.34198507 16.21547035
5.27519501 2.61929709 13.63856143
8.08448939 7.59112394 16.37713821
1.18545724 3.56346528 15.76197794
1.77450060 6.30247894 14.80181720
6.34419925 5.02505374 17.83081334
4.02301365 6.27727487 18.42271461
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
5.99545003 2.20885776 13.10996480
0.78238139 0.14040552 14.50122203
7.49288366 8.35838926 16.28367114
1.44995745 2.62126837 15.80310383
1.19258102 5.96937452 15.50620648
7.30428342 5.19467799 17.84760208
4.91117860 5.98939910 18.72270535
4.01040820 6.32016088 17.41770228
--------------------------------------------------------------------------------------------------------
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 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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 1352 (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) : 0.4237985E+04 (-0.2386721E+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 = 46059.26919692
-Hartree energ DENC = -76162.65061520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25951512
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01940324
eigenvalues EBANDS = -1931.97212021
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.98529627 eV
energy without entropy = 4237.96589303 energy(sigma->0) = 4237.97882853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4664599E+04 (-0.4568157E+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 = 46059.26919692
-Hartree energ DENC = -76162.65061520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25951512
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01553593
eigenvalues EBANDS = -6596.56733841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.61378924 eV
energy without entropy = -426.62932517 energy(sigma->0) = -426.61896788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159087E+03 (-0.5136490E+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 = 46059.26919692
-Hartree energ DENC = -76162.65061520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25951512
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164306
eigenvalues EBANDS = -7112.47212479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.52246848 eV
energy without entropy = -942.53411154 energy(sigma->0) = -942.52634950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1240480E+02 (-0.1235751E+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 = 46059.26919692
-Hartree energ DENC = -76162.65061520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25951512
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163085
eigenvalues EBANDS = -7124.87690833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.92726423 eV
energy without entropy = -954.93889508 energy(sigma->0) = -954.93114118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4099785E+00 (-0.4094300E+00)
number of electron 559.9999840 magnetization
augmentation part 51.9004316 magnetization
Broyden mixing:
rms(total) = 0.81289E+01 rms(broyden)= 0.81233E+01
rms(prec ) = 0.84405E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -76162.65061520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25951512
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162910
eigenvalues EBANDS = -7125.28688506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.33724272 eV
energy without entropy = -955.34887182 energy(sigma->0) = -955.34111908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081792E+03 (-0.4706687E+02)
number of electron 559.9999872 magnetization
augmentation part 42.2583475 magnetization
Broyden mixing:
rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
1.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77465.68240248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.18721828
PAW double counting = 45927.27415455 -45530.66236391
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5774.27263235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15806213 eV
energy without entropy = -847.16965798 energy(sigma->0) = -847.16192741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4654738E+00 (-0.1444031E+01)
number of electron 559.9999874 magnetization
augmentation part 41.5751618 magnetization
Broyden mixing:
rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01
rms(prec ) = 0.14887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.2783 1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77672.91875806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.33921622
PAW double counting = 65619.71227542 -65222.78594481
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5578.03734095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69258838 eV
energy without entropy = -846.70418427 energy(sigma->0) = -846.69645367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3327909E+00 (-0.9728758E-01)
number of electron 559.9999874 magnetization
augmentation part 41.7893051 magnetization
Broyden mixing:
rms(total) = 0.59399E+00 rms(broyden)= 0.59397E+00
rms(prec ) = 0.61125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
1.0858 1.0858 2.4955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77768.55104596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.27678484
PAW double counting = 75643.60953739 -75246.74093590
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5485.95210162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35979744 eV
energy without entropy = -846.37139335 energy(sigma->0) = -846.36366275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4616630E-01 (-0.4105625E-01)
number of electron 559.9999874 magnetization
augmentation part 41.7134376 magnetization
Broyden mixing:
rms(total) = 0.85502E-01 rms(broyden)= 0.85455E-01
rms(prec ) = 0.96214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.5225 1.0360 1.0360 1.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77891.42410978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15997499
PAW double counting = 83480.07060060 -83083.78280273
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5368.33525804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31363114 eV
energy without entropy = -846.32522705 energy(sigma->0) = -846.31749644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.5953905E-02 (-0.7463855E-02)
number of electron 559.9999874 magnetization
augmentation part 41.6709175 magnetization
Broyden mixing:
rms(total) = 0.60805E-01 rms(broyden)= 0.60776E-01
rms(prec ) = 0.68981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
2.5535 1.6220 1.0225 1.0225 0.6426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77914.53830172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72322296
PAW double counting = 83081.87529062 -82685.55138391
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5345.82637681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31958504 eV
energy without entropy = -846.33118095 energy(sigma->0) = -846.32345035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6823083E-03 (-0.6453643E-03)
number of electron 559.9999874 magnetization
augmentation part 41.6840685 magnetization
Broyden mixing:
rms(total) = 0.35311E-01 rms(broyden)= 0.35308E-01
rms(prec ) = 0.44126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.5121 2.2062 1.0342 1.0342 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77924.67045450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82037774
PAW double counting = 82876.94459128 -82480.54267246
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5335.86870861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31890274 eV
energy without entropy = -846.33049864 energy(sigma->0) = -846.32276804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4440635E-03 (-0.7261186E-03)
number of electron 559.9999874 magnetization
augmentation part 41.6842706 magnetization
Broyden mixing:
rms(total) = 0.12072E-01 rms(broyden)= 0.12059E-01
rms(prec ) = 0.21352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
2.9201 2.5231 1.1399 1.1399 0.9061 0.9121 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77941.87040166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96736103
PAW double counting = 82542.98474544 -82146.51487086
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5318.88414458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31934680 eV
energy without entropy = -846.33094271 energy(sigma->0) = -846.32321210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3035410E-02 (-0.4582715E-03)
number of electron 559.9999874 magnetization
augmentation part 41.6893886 magnetization
Broyden mixing:
rms(total) = 0.13896E-01 rms(broyden)= 0.13890E-01
rms(prec ) = 0.18125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
3.1253 2.5437 1.1248 1.1248 1.1437 1.1437 0.8925 0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77954.52051848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03707955
PAW double counting = 82432.80040070 -82036.27981936
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5306.35748845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32238221 eV
energy without entropy = -846.33397812 energy(sigma->0) = -846.32624751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4113899E-02 (-0.3202194E-03)
number of electron 559.9999874 magnetization
augmentation part 41.6893491 magnetization
Broyden mixing:
rms(total) = 0.99451E-02 rms(broyden)= 0.99363E-02
rms(prec ) = 0.12798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
3.4006 2.4734 2.0389 1.1386 1.1386 1.0305 0.9257 1.0032 1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77962.06377979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06318981
PAW double counting = 82476.92922251 -82080.40547025
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5298.84762221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32649611 eV
energy without entropy = -846.33809202 energy(sigma->0) = -846.33036141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4624520E-02 (-0.1174960E-03)
number of electron 559.9999874 magnetization
augmentation part 41.6868680 magnetization
Broyden mixing:
rms(total) = 0.35950E-02 rms(broyden)= 0.35888E-02
rms(prec ) = 0.56648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6952
4.7123 2.7329 2.5030 1.0940 1.0940 1.0666 1.0666 0.9089 0.9089 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77970.12656067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09811070
PAW double counting = 82573.04139658 -82176.52678630
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5290.81524476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33112063 eV
energy without entropy = -846.34271654 energy(sigma->0) = -846.33498593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2573093E-02 (-0.4639097E-04)
number of electron 559.9999874 magnetization
augmentation part 41.6857211 magnetization
Broyden mixing:
rms(total) = 0.39134E-02 rms(broyden)= 0.39121E-02
rms(prec ) = 0.46055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
5.3112 2.8283 2.4752 1.0396 1.0396 1.2280 1.0150 1.0150 1.1128 0.9288
0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77974.91662526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10477647
PAW double counting = 82598.52450000 -82202.01385489
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5286.03045388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33369372 eV
energy without entropy = -846.34528963 energy(sigma->0) = -846.33755903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1099039E-02 (-0.2623322E-04)
number of electron 559.9999874 magnetization
augmentation part 41.6856417 magnetization
Broyden mixing:
rms(total) = 0.27416E-02 rms(broyden)= 0.27395E-02
rms(prec ) = 0.32047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6925
5.5948 2.8053 2.4662 1.0157 1.0157 1.1895 1.1895 1.2784 1.0458 1.0458
0.8318 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77976.16377467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09976806
PAW double counting = 82583.01583379 -82186.50627724
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.77830652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33479276 eV
energy without entropy = -846.34638867 energy(sigma->0) = -846.33865806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.6494426E-03 (-0.3520932E-05)
number of electron 559.9999874 magnetization
augmentation part 41.6860417 magnetization
Broyden mixing:
rms(total) = 0.14824E-02 rms(broyden)= 0.14821E-02
rms(prec ) = 0.18795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8430
6.7160 3.1052 2.4908 2.4908 0.9644 0.9644 1.1820 1.1820 1.0262 1.0262
0.8812 0.9650 0.9650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77976.80043463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09635913
PAW double counting = 82572.18052331 -82175.67099985
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.13885399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33544220 eV
energy without entropy = -846.34703811 energy(sigma->0) = -846.33930751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.6376021E-03 (-0.4079801E-05)
number of electron 559.9999874 magnetization
augmentation part 41.6863223 magnetization
Broyden mixing:
rms(total) = 0.74501E-03 rms(broyden)= 0.74428E-03
rms(prec ) = 0.91184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8426
7.0778 3.3620 2.5777 2.4768 0.9841 0.9841 1.1850 1.1850 1.0219 1.0219
1.0933 1.0933 0.8665 0.8665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77977.58633842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09352661
PAW double counting = 82564.44346010 -82167.93491411
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.34977781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33607981 eV
energy without entropy = -846.34767572 energy(sigma->0) = -846.33994511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1125587E-03 (-0.3489788E-05)
number of electron 559.9999874 magnetization
augmentation part 41.6861580 magnetization
Broyden mixing:
rms(total) = 0.67082E-03 rms(broyden)= 0.66957E-03
rms(prec ) = 0.75647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8070
7.3322 3.5313 2.7816 2.4807 1.2328 1.2328 0.9797 0.9797 1.1631 1.0936
0.9382 0.9382 0.8945 0.8945 0.6321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77977.76158056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09566038
PAW double counting = 82566.12883406 -82169.62028101
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.17678906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33619237 eV
energy without entropy = -846.34778828 energy(sigma->0) = -846.34005767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4772410E-04 (-0.3370491E-06)
number of electron 559.9999874 magnetization
augmentation part 41.6862433 magnetization
Broyden mixing:
rms(total) = 0.58966E-03 rms(broyden)= 0.58962E-03
rms(prec ) = 0.63988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
7.4390 3.7486 2.8041 2.4565 1.6886 0.9715 0.9715 1.2060 1.2060 0.9776
0.9776 1.0556 1.0556 0.8607 0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77977.82325555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09597159
PAW double counting = 82565.17825109 -82168.66869596
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.11647509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33624009 eV
energy without entropy = -846.34783600 energy(sigma->0) = -846.34010539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2573238E-04 (-0.2459880E-06)
number of electron 559.9999874 magnetization
augmentation part 41.6862719 magnetization
Broyden mixing:
rms(total) = 0.26228E-03 rms(broyden)= 0.26215E-03
rms(prec ) = 0.29691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8911
7.7956 4.6139 2.9303 2.5030 2.2330 0.9811 0.9811 1.1765 1.1765 1.0375
1.0375 1.0617 1.0446 0.8508 0.8508 0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77977.87153428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09648497
PAW double counting = 82567.47779139 -82170.96755493
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.06941680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33626582 eV
energy without entropy = -846.34786173 energy(sigma->0) = -846.34013112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9943593E-05 (-0.1621969E-06)
number of electron 559.9999874 magnetization
augmentation part 41.6862719 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.26919692
-Hartree energ DENC = -77977.92664675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09726934
PAW double counting = 82568.16369315 -82171.65316579
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.01538954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33627577 eV
energy without entropy = -846.34787168 energy(sigma->0) = -846.34014107
--------------------------------------------------------------------------------------------------------
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 -90.3309 2 -90.3132 3 -90.2025 4 -89.9623 5 -90.1023
6 -90.2320 7 -90.4091 8 -90.2051 9 -90.2564 10 -90.2225
11 -89.9359 12 -90.4711 13 -90.2198 14 -90.3573 15 -90.4662
16 -90.2955 17 -91.2200 18 -89.9758 19 -90.4040 20 -90.2037
21 -90.4971 22 -90.2554 23 -90.1875 24 -90.7362 25 -89.9560
26 -90.5869 27 -90.1982 28 -91.2462 29 -90.8316 30 -90.6083
31 -90.7284 32 -75.4495 33 -76.3487 34 -76.1640 35 -76.0337
36 -76.4617 37 -76.1444 38 -76.1563 39 -75.9082 40 -76.0704
41 -76.2562 42 -76.0797 43 -75.7627 44 -76.2115 45 -76.3402
46 -76.2150 47 -76.8044 48 -75.4771 49 -76.0138 50 -76.1161
51 -76.1476 52 -76.4320 53 -76.2271 54 -76.1717 55 -76.2043
56 -76.0590 57 -76.3258 58 -76.0602 59 -76.3670 60 -76.1389
61 -76.0911 62 -76.6185 63 -75.4787 64 -76.5165 65 -76.1460
66 -76.9687 67 -76.5132 68 -76.4401 69 -76.1307 70 -76.6420
71 -76.0816 72 -76.3957 73 -76.0658 74 -76.5699 75 -76.2864
76 -76.7801 77 -76.3016 78 -76.3460 79 -75.5023 80 -76.1238
81 -76.1019 82 -76.5920 83 -76.4980 84 -76.2543 85 -76.1737
86 -76.9845 87 -76.0583 88 -76.5833 89 -76.0488 90 -76.5206
91 -76.1945 92 -76.3296 93 -76.2026 94 -76.3318 95 -76.5408
96 -76.5139 97 -76.3927 98 -76.3671 99 -76.0166 100 -76.4074
101 -74.4891 102 -38.9368 103 -40.6699 104 -38.9729 105 -40.6275
106 -38.9498 107 -40.7162 108 -38.9776 109 -40.6992 110 -40.4694
111 -40.3746 112 -40.6212 113 -40.2356 114 -40.1133 115 -40.6049
116 -38.5702 117 -38.3398
E-fermi : -1.1247 XC(G=0): -6.1379 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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277 -2.5096 2.00000
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280 -1.2931 2.00008
281 2.4993 -0.00000
282 3.1220 -0.00000
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299 5.4438 0.00000
300 5.5096 0.00000
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303 5.7099 0.00000
304 5.7283 0.00000
305 5.8119 0.00000
306 5.8687 0.00000
307 5.9418 0.00000
308 6.0201 0.00000
309 6.0536 0.00000
310 6.0973 0.00000
311 6.1983 0.00000
312 6.2102 0.00000
313 6.2250 0.00000
314 6.2384 0.00000
315 6.3153 0.00000
316 6.3344 0.00000
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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
19.213 26.810 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.810 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.017 0.076 -0.081 -0.008 -0.033
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0.198 -0.117 5.979 0.060 -0.120 -1.969 -0.016 0.046
0.017 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.046 -1.969 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57629.80206 57529.61849-69100.33982 -41.40717 396.14303 -152.46637
Hartree 67562.72291 67228.48237-56813.16720 11.89203 442.12725 -98.26512
E(xc) -2611.09622 -2609.79943 -2611.13470 0.68133 -0.12908 -0.48153
Local ************************118008.31083 44.60298 -858.74431 216.26441
n-local -800.73944 -794.30587 -781.45972 -10.11163 -5.35732 1.45663
augment 335.27284 332.16905 329.91780 0.26603 1.89564 1.97418
Kinetic 10529.92809 10480.89650 10443.05911 3.08104 28.97894 27.75733
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9165260 -22.0602476 -41.2165134 9.0046167 4.9141559 -3.7604732
in kB -12.1839863 -15.8887088 -29.6858491 6.4854999 3.5393797 -2.7084494
external PRESSURE = -19.2528481 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
-----------------------------------------------------------------------------------------------
0.465E+01 0.111E+02 0.733E+02 -.417E+01 -.102E+02 -.733E+02 -.460E+00 -.748E+00 -.169E-01 -.518E-04 -.101E-03 -.237E-03
0.240E+01 0.781E+01 0.231E+03 -.255E+01 -.760E+01 -.231E+03 0.798E-01 -.260E+00 -.307E+00 0.641E-05 -.336E-04 0.196E-03
0.457E+02 0.574E+02 -.453E+03 -.454E+02 -.585E+02 0.454E+03 -.362E+00 0.111E+01 -.219E+00 0.607E-04 -.186E-03 0.417E-03
0.237E+01 -.912E+01 0.508E+03 -.269E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.147E+01 -.438E-04 -.167E-04 0.185E-03
0.170E+02 -.118E+01 -.771E+02 -.143E+02 0.238E+01 0.776E+02 -.280E+01 -.701E+00 -.111E+01 -.879E-04 -.127E-04 -.375E-03
0.818E+01 0.274E+00 0.375E+03 -.800E+01 -.936E-01 -.375E+03 -.195E+00 -.161E+00 0.293E+00 -.247E-04 -.651E-04 0.483E-03
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0.265E+02 -.702E+02 -.459E+03 -.289E+02 0.686E+02 0.457E+03 0.241E+01 0.162E+01 0.201E+01 -.372E-04 0.262E-03 0.597E-03
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0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.171E-03 -.354E-03 0.141E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.133E-04 0.727E-04 -.191E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.386E-05 -.755E-04 -.224E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.297E-04 -.449E-04 -.801E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.224E-04 -.380E-04 0.147E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.290E-04 0.809E-04 -.128E-03
-.325E+02 0.403E+02 -.279E+02 0.381E+02 -.435E+02 0.234E+02 -.565E+01 0.316E+01 0.438E+01 0.399E-04 -.614E-04 -.105E-04
0.457E+02 0.552E+02 -.961E+02 -.516E+02 -.600E+02 0.927E+02 0.583E+01 0.471E+01 0.332E+01 -.220E-04 -.886E-04 0.314E-04
0.467E+02 -.761E+02 -.145E+03 -.516E+02 0.827E+02 0.145E+03 0.493E+01 -.660E+01 0.531E+00 -.922E-04 -.376E-04 0.120E-03
-.240E+02 0.750E+02 -.162E+03 0.264E+02 -.828E+02 0.163E+03 -.238E+01 0.778E+01 -.463E+00 0.267E-04 0.234E-04 0.255E-03
0.381E+02 -.245E+01 -.193E+03 -.431E+02 -.314E+00 0.199E+03 0.511E+01 0.268E+01 -.596E+01 -.261E-05 0.318E-04 0.285E-03
-.917E+02 -.130E+02 -.153E+03 0.997E+02 0.146E+02 0.154E+03 -.809E+01 -.138E+01 -.434E+00 -.483E-04 0.203E-04 0.168E-03
-.549E+02 0.471E+01 -.151E+03 0.618E+02 -.688E+01 0.154E+03 -.720E+01 0.237E+01 -.276E+01 -.137E-03 0.299E-04 0.140E-03
0.252E+02 -.363E+02 -.824E+02 -.258E+02 0.369E+02 0.766E+02 0.526E+00 -.470E+00 0.714E+01 -.928E-04 0.755E-04 0.321E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.471E+02 0.961E+02 0.409E-12 -.277E-12 -.111E-11 0.138E+03 0.472E+02 -.961E+02 -.532E-03 0.580E-03 0.248E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.020672 0.090180 0.055968
3.62532 1.19678 7.19420 -0.071396 -0.051712 -0.081028
2.94056 0.85133 14.25431 -0.029715 -0.007689 0.009860
0.96230 3.86229 3.50492 -0.005616 -0.035208 -0.030205
0.89405 3.71081 10.83523 -0.050864 0.501144 -0.554051
3.40850 3.60253 5.35461 -0.014781 0.018199 -0.088263
3.35119 3.37908 12.57044 0.019242 -0.046933 -0.078936
1.23929 6.13935 8.94711 -0.099823 -0.204213 0.203811
3.68274 6.07182 7.18273 -0.022847 -0.000521 0.029160
3.27355 5.74337 14.50744 0.022889 0.004249 0.015170
1.08982 8.71998 3.43246 -0.000759 -0.011016 -0.047227
0.84398 8.52481 10.85858 0.479905 -0.233129 0.002024
3.48793 8.48349 5.35145 -0.013483 -0.031520 -0.094786
3.36527 8.15991 12.64035 0.034423 -0.017110 -0.039919
6.07189 1.67656 9.05853 0.016281 -0.044859 -0.210614
8.45604 0.95268 7.21879 0.069119 -0.031251 -0.115413
7.92315 1.19661 14.45457 -0.055338 0.008192 0.027943
5.79779 3.58460 3.47826 0.035855 -0.019278 -0.022683
5.83046 4.12716 10.79817 -0.297775 0.844208 -0.239788
8.23616 3.37556 5.37470 0.017725 0.058789 -0.093578
8.15418 3.44329 12.55518 0.039782 0.030521 -0.006963
6.14379 6.60354 9.02142 -0.063321 -0.078656 0.108252
8.51838 5.88055 7.14556 0.054015 0.020806 0.016991
7.99149 6.40771 15.24326 0.049413 0.018477 -0.023169
5.86898 8.46188 3.45629 0.037895 -0.000870 -0.005878
5.73321 9.00119 10.85066 0.318070 -0.654733 0.550462
8.33456 8.27454 5.30321 0.004196 0.004774 -0.118635
8.18681 8.35176 12.75780 0.011866 -0.008227 0.030284
9.40834 3.76998 15.24515 0.054182 0.085080 -0.032624
5.26327 2.10027 15.20801 0.048621 -0.114293 -0.070168
5.61340 4.94725 16.34928 -0.265861 0.012946 -0.538738
0.68013 0.15666 2.41968 -0.010033 -0.017578 0.021016
0.77674 0.28839 10.27115 -0.108827 -0.023434 -0.004106
2.92021 2.35439 6.28671 0.004764 0.005032 0.039204
2.94372 1.82053 12.93708 -0.066160 -0.046952 -0.092710
1.48725 2.62644 2.51923 0.005821 0.039799 0.012706
1.50449 2.70336 9.72062 -0.028998 -0.158362 -0.068211
4.05737 4.77897 6.27447 0.023495 -0.071265 -0.005265
3.49448 4.24565 13.94655 -0.063376 -0.018875 -0.087119
4.51547 3.01862 4.31122 0.028998 -0.022077 0.014243
4.35234 3.66185 11.25916 -0.496737 -0.651080 1.234310
2.15280 4.25210 4.55288 -0.037048 0.019992 0.022217
1.91821 3.96513 12.03393 0.006295 0.004095 -0.007378
2.58763 0.69299 8.34567 0.017766 -0.004700 -0.009993
1.46302 0.70017 14.91928 -0.079762 0.003655 0.004687
0.11914 1.41836 7.87318 -0.029309 0.024480 -0.014656
8.72507 2.25820 15.42823 0.006700 -0.015302 0.039614
0.47749 5.07869 2.56876 -0.005270 -0.016328 0.026323
0.67346 5.14452 10.10211 -0.268638 0.150867 -0.441383
2.98699 7.24018 6.28258 -0.014258 0.046595 -0.004307
3.74535 6.71136 13.26568 0.084563 0.004276 -0.041818
1.59822 7.43957 2.49717 0.003083 0.000806 0.022420
1.38621 7.59228 9.65365 -0.049232 0.125442 0.014673
4.09230 9.67716 6.28416 0.019818 -0.024879 0.026667
3.65466 9.19999 13.85298 0.017038 -0.019292 -0.030518
4.62673 7.89546 4.34654 0.011362 0.003219 0.033943
4.26854 8.48829 11.32903 0.148785 -0.074287 -0.012293
2.25809 9.11915 4.50065 -0.016124 0.025713 0.034232
1.81499 8.39706 12.17051 0.018855 -0.096901 -0.005952
2.68258 5.63446 8.39551 0.057794 0.020419 -0.062536
0.26254 6.26723 7.65904 -0.009055 0.060846 -0.072634
9.00724 5.24269 15.91547 0.018351 0.098978 0.035079
5.41966 9.63397 2.44706 0.011467 -0.016050 0.014660
5.59094 0.79048 10.34187 0.077970 -0.054487 0.245427
7.94797 1.90773 6.00750 -0.025262 0.021762 0.044434
7.64316 1.95718 13.02731 0.014641 0.040459 0.000610
6.32127 2.31611 2.53522 -0.017109 0.023992 0.011198
6.40232 3.17232 9.60885 0.082058 -0.056756 0.190675
8.54868 4.34355 6.64167 -0.012137 -0.086827 -0.029922
8.97719 4.18275 13.72550 0.035639 -0.023765 -0.002302
9.48451 3.21744 4.35364 0.049450 -0.033644 0.004267
9.20524 3.18990 11.41077 1.100843 -0.325895 -1.735567
6.96219 3.95791 4.55639 -0.039375 0.012539 0.018109
6.86451 4.24956 12.05043 0.022492 0.011225 0.011918
7.37668 0.95853 8.42851 -0.087821 0.025591 0.083699
6.50455 0.98178 15.26272 -0.096670 -0.028521 -0.064923
4.93530 1.82047 7.91530 0.074742 0.015721 0.088700
3.82035 1.43219 15.51252 0.033250 0.021363 -0.077446
5.38295 4.77343 2.47535 -0.005345 -0.004065 -0.004562
5.71103 5.65066 10.26152 -0.195104 0.064271 -0.336736
8.03299 6.78748 5.88898 -0.031899 0.038016 0.006586
8.16871 7.00897 13.70841 0.154845 0.018812 0.066711
6.36138 7.17899 2.51733 0.011469 0.019457 0.015195
6.30128 8.10329 9.62575 -0.000987 0.121594 -0.050792
8.65088 9.21306 6.59520 0.011576 -0.022674 0.024460
8.62726 9.54172 13.91464 0.028502 -0.017801 -0.017623
9.58184 8.14126 4.28272 0.058943 -0.027264 0.019886
9.10970 8.08260 11.38462 -0.694249 0.452153 1.656112
7.06457 8.87128 4.48811 -0.053421 0.040770 0.002314
6.74055 8.83678 12.16292 0.013166 0.017107 0.008665
7.54638 6.06967 8.42733 -0.023022 -0.007919 -0.000754
6.55913 5.64557 15.22421 0.259339 -0.177764 -0.334113
5.05150 6.64868 7.82851 0.008520 0.021331 -0.042000
4.18989 5.70625 15.89271 0.163941 -0.012238 0.229188
5.41703 3.34199 16.21547 0.297457 -0.192121 -0.107295
5.27520 2.61930 13.63856 0.019911 -0.169926 0.027741
8.08449 7.59112 16.37714 -0.016204 -0.082747 -0.121896
1.18546 3.56347 15.76198 0.037383 -0.016923 -0.022297
1.77450 6.30248 14.80182 0.013479 0.109691 0.087164
6.34420 5.02505 17.83081 -0.267779 0.402391 -0.053203
4.02301 6.27727 18.42271 -0.315399 0.257488 -0.063670
0.98784 1.10046 2.51593 0.003418 -0.015446 -0.014483
1.92887 2.91052 1.70251 0.007594 -0.015607 -0.006641
0.91756 5.97300 2.56970 0.010267 0.009585 -0.012211
2.02938 7.68826 1.66312 0.000599 -0.016222 0.003498
5.75480 0.82636 2.53414 0.003764 -0.013887 -0.029093
6.69750 2.58163 1.68004 0.000344 -0.011628 0.000509
5.75744 5.69562 2.54052 0.013604 0.016647 -0.012196
6.75099 7.43171 1.66419 0.004561 -0.020096 0.003248
5.99545 2.20886 13.10996 -0.011004 -0.018360 -0.067077
0.78238 0.14041 14.50122 -0.077458 -0.050603 -0.021286
7.49288 8.35839 16.28367 0.050794 -0.049469 0.012260
1.44996 2.62127 15.80310 0.028919 -0.012980 0.007025
1.19258 5.96937 15.50621 0.198950 -0.087631 0.190178
7.30428 5.19468 17.84760 -0.126848 0.153854 -0.076174
4.91118 5.98940 18.72271 -0.302932 0.190838 -0.348062
4.01041 6.32016 17.41770 -0.037105 0.083419 1.400175
-----------------------------------------------------------------------------------
total drift: 0.033309 0.092309 0.058450
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3362757651 eV
energy without entropy= -846.3478716754 energy(sigma->0) = -846.34014107
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.134
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 0.606 0.929 0.475 2.009
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.965 0.493 2.077
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.980 0.511 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.032
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.624 0.960 0.477 2.061
30 0.629 0.982 0.499 2.109
31 0.619 0.952 0.478 2.049
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.982 0.006 4.223
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.004 0.005 4.240
47 1.236 2.963 0.006 4.205
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.234 2.987 0.006 4.227
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 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.243 2.991 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.240 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.245 2.972 0.008 4.224
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.240 2.992 0.006 4.239
93 1.231 3.007 0.005 4.242
94 1.234 2.974 0.005 4.213
95 1.233 3.004 0.005 4.242
96 1.246 2.982 0.011 4.238
97 1.244 2.952 0.011 4.206
98 1.246 2.958 0.011 4.215
99 1.240 2.970 0.010 4.219
100 1.242 2.957 0.010 4.209
101 1.246 2.934 0.014 4.193
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.153 0.006 0.000 0.159
117 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 108.11 239.35 16.12 363.58
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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): 989.307
User time (sec): 807.957
System time (sec): 181.350
Elapsed time (sec): 989.996
Maximum memory used (kb): 944524.
Average memory used (kb): N/A
Minor page faults: 291911
Major page faults: 0
Voluntary context switches: 21645