./iterations/neb0_image04_iter22_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 02:45:58
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 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 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 0.348 0.537- 39 1.64 43 1.64 35 1.66 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.331 0.592 0.618- 39 1.61 99 1.64 51 1.65 94 1.70
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 47 1.65 76 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 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.656 0.651- 92 1.63 97 1.65 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 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.216 0.650- 95 1.62 78 1.63 96 1.66 76 1.69
31 0.575 0.511 0.703- 92 1.63 95 1.64 100 1.69 94 1.75
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.438 0.595- 10 1.61 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 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
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 0.378 0.687 0.564- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 0.520- 12 1.63 14 1.63
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.539 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 0.200 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 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 1.58 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 0.097 0.651- 17 1.65 30 1.69
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 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 0.835 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 0.886 0.978 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 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.668 0.578 0.652- 24 1.63 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.424 0.592 0.680- 10 1.70 31 1.75
95 0.561 0.345 0.693- 30 1.62 31 1.64
96 0.542 0.269 0.583- 110 0.98 30 1.66
97 0.830 0.779 0.699- 112 0.98 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.173 0.645 0.628- 114 0.97 10 1.64
100 0.669 0.498 0.763- 115 0.98 31 1.69
101 0.411 0.654 0.784- 116 0.97 117 0.98
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.98
113 0.149 0.269 0.675- 98 0.98
114 0.119 0.613 0.660- 99 0.97
115 0.765 0.526 0.767- 100 0.98
116 0.495 0.611 0.797- 101 0.97
117 0.401 0.661 0.743- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.302381400 0.087931500 0.608666810
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343644150 0.347533870 0.536666780
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.331001290 0.591682550 0.618413390
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343970380 0.838921130 0.539062700
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813994790 0.121623660 0.616689240
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836255380 0.352885120 0.535813850
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.816786240 0.655932310 0.651060800
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839489340 0.856215430 0.544542380
0.965125070 0.386970920 0.650737820
0.542691590 0.216424160 0.650346330
0.575212690 0.510981680 0.702500490
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302349110 0.186856260 0.552138420
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357032200 0.437962080 0.595225310
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196229880 0.406782350 0.513779350
0.265553040 0.071117070 0.356231120
0.150903470 0.071659380 0.637394230
0.012226590 0.145558030 0.336063180
0.896365970 0.230698010 0.658264120
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377610130 0.687339790 0.563844380
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375128100 0.943893360 0.591428620
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185019290 0.864782850 0.519711570
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925339620 0.538889650 0.679223040
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784040200 0.200318440 0.555963760
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920601620 0.428645180 0.585865730
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.703961040 0.435964030 0.514474820
0.757023620 0.098367930 0.359767150
0.667908930 0.096810050 0.650933690
0.506479600 0.186823210 0.337860890
0.392853360 0.148172650 0.662319990
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835141060 0.718525730 0.585394780
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886451110 0.978290460 0.593550800
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691292990 0.906971490 0.519207920
0.774439330 0.622893030 0.359716800
0.668478670 0.578299730 0.651878240
0.518404930 0.682313640 0.334156250
0.424424370 0.592239810 0.679814640
0.560928120 0.344705610 0.693361250
0.541811190 0.268881060 0.583024710
0.829566030 0.779327120 0.698883290
0.121356360 0.365920550 0.673133070
0.173187700 0.644697730 0.627654670
0.668664650 0.498071800 0.762996940
0.410841300 0.653936400 0.784322780
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
0.615174880 0.227745590 0.559799340
0.081438770 0.014501290 0.619057610
0.768015240 0.857638120 0.694861620
0.148677490 0.269188520 0.674739170
0.119353870 0.613458140 0.660217970
0.764882070 0.526181540 0.766924040
0.494647840 0.610527150 0.797195100
0.401186580 0.660806140 0.742766390
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
0.30238140 0.08793150 0.60866681
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34364415 0.34753387 0.53666678
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33100129 0.59168255 0.61841339
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34397038 0.83892113 0.53906270
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81399479 0.12162366 0.61668924
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83625538 0.35288512 0.53581385
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81678624 0.65593231 0.65106080
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83948934 0.85621543 0.54454238
0.96512507 0.38697092 0.65073782
0.54269159 0.21642416 0.65034633
0.57521269 0.51098168 0.70250049
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30234911 0.18685626 0.55213842
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35703220 0.43796208 0.59522531
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19622988 0.40678235 0.51377935
0.26555304 0.07111707 0.35623112
0.15090347 0.07165938 0.63739423
0.01222659 0.14555803 0.33606318
0.89636597 0.23069801 0.65826412
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37761013 0.68733979 0.56384438
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37512810 0.94389336 0.59142862
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18501929 0.86478285 0.51971157
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92533962 0.53888965 0.67922304
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78404020 0.20031844 0.55596376
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92060162 0.42864518 0.58586573
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70396104 0.43596403 0.51447482
0.75702362 0.09836793 0.35976715
0.66790893 0.09681005 0.65093369
0.50647960 0.18682321 0.33786089
0.39285336 0.14817265 0.66231999
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83514106 0.71852573 0.58539478
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88645111 0.97829046 0.59355080
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69129299 0.90697149 0.51920792
0.77443933 0.62289303 0.35971680
0.66847867 0.57829973 0.65187824
0.51840493 0.68231364 0.33415625
0.42442437 0.59223981 0.67981464
0.56092812 0.34470561 0.69336125
0.54181119 0.26888106 0.58302471
0.82956603 0.77932712 0.69888329
0.12135636 0.36592055 0.67313307
0.17318770 0.64469773 0.62765467
0.66866465 0.49807180 0.76299694
0.41084130 0.65393640 0.78432278
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
0.61517488 0.22774559 0.55979934
0.08143877 0.01450129 0.61905761
0.76801524 0.85763812 0.69486162
0.14867749 0.26918852 0.67473917
0.11935387 0.61345814 0.66021797
0.76488207 0.52618154 0.76692404
0.49464784 0.61052715 0.79719510
0.40118658 0.66080614 0.74276639
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94650112 0.85683267 14.25965125
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34857856 3.38648124 12.57285759
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.22538249 5.76554411 14.48799101
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35175745 8.17471595 12.62898844
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93182571 1.18513986 14.44759817
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.14874002 3.43862553 12.55287542
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.95902649 6.39161433 15.25284408
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18025277 8.34323714 12.75736463
9.40448752 3.77076848 15.24527741
5.28816051 2.10890627 15.23610571
5.60505652 4.97916900 16.45795668
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94618648 1.82078719 12.93532222
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47903601 4.26764266 13.94474809
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91212674 3.96381739 12.03665820
2.58763380 0.69298749 8.34566869
1.47045170 0.69827193 14.93266805
0.11913981 1.41836402 7.87318064
8.73447685 2.24799523 15.42160116
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67955394 6.69765886 13.20956570
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65536825 9.19759895 13.85580045
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80288717 8.42672082 12.17563635
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01680537 5.25111319 15.91262003
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63993860 1.95196698 13.02494106
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97063678 4.17685580 13.72547485
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.85962164 4.24817302 12.05295145
7.37668040 0.95852859 8.42850966
6.50831834 0.94334811 15.24986619
4.93529930 1.82046514 7.91529682
3.82808885 1.44384172 15.51662078
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13788173 7.00154464 13.71444158
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63786328 9.53277530 13.90551821
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73618011 8.83782043 12.16383700
7.54638465 6.06966901 8.42733008
6.51387007 5.63513763 15.27199481
5.05150353 6.64868245 7.82850569
4.13572688 5.77097423 15.92647985
5.46586310 3.35892177 16.24384549
5.27958161 2.62006309 13.65891634
8.08355686 7.59401284 16.37321408
1.18253521 3.56564693 15.76994616
1.68759637 6.28214098 14.70449276
6.51568232 4.85337100 17.87524815
4.00336910 6.37216554 18.37486311
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
5.99446089 2.21922591 13.11479980
0.79356544 0.14130521 14.50308359
7.48378626 8.35710029 16.27899568
1.44876104 2.62305908 15.80757336
1.16302230 5.97773242 15.46737533
7.45325565 5.12728130 17.96725099
4.82000684 5.94917192 18.67643170
3.90929042 6.43910649 17.40129330
--------------------------------------------------------------------------------------------------------
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 1359 (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) : 0.4230968E+04 (-0.2385907E+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 = 45909.73998584
-Hartree energ DENC = -76024.25729756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65410443
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02318752
eigenvalues EBANDS = -1927.25163365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.96826300 eV
energy without entropy = 4230.94507548 energy(sigma->0) = 4230.96053383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4659676E+04 (-0.4565281E+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 = 45909.73998584
-Hartree energ DENC = -76024.25729756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65410443
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00954699
eigenvalues EBANDS = -6586.91434703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.70809092 eV
energy without entropy = -428.71763790 energy(sigma->0) = -428.71127324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133174E+03 (-0.5110543E+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 = 45909.73998584
-Hartree energ DENC = -76024.25729756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65410443
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01573170
eigenvalues EBANDS = -7100.23797876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.02553793 eV
energy without entropy = -942.04126963 energy(sigma->0) = -942.03078183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1229981E+02 (-0.1225270E+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 = 45909.73998584
-Hartree energ DENC = -76024.25729756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65410443
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01572162
eigenvalues EBANDS = -7112.53777655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.32534581 eV
energy without entropy = -954.34106743 energy(sigma->0) = -954.33058635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4046134E+00 (-0.4040398E+00)
number of electron 560.0000010 magnetization
augmentation part 51.8890613 magnetization
Broyden mixing:
rms(total) = 0.81048E+01 rms(broyden)= 0.80992E+01
rms(prec ) = 0.84177E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -76024.25729756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65410443
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01560592
eigenvalues EBANDS = -7112.94227426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.72995922 eV
energy without entropy = -954.74556513 energy(sigma->0) = -954.73516119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082091E+03 (-0.4711819E+02)
number of electron 560.0000010 magnetization
augmentation part 42.2248405 magnetization
Broyden mixing:
rms(total) = 0.37526E+01 rms(broyden)= 0.37503E+01
rms(prec ) = 0.37853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
1.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77330.79481619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.54254903
PAW double counting = 45777.57060129 -45380.89080776
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -5758.41708943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52080986 eV
energy without entropy = -846.53240622 energy(sigma->0) = -846.52467531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4526696E+00 (-0.1440173E+01)
number of electron 560.0000012 magnetization
augmentation part 41.5519283 magnetization
Broyden mixing:
rms(total) = 0.14581E+01 rms(broyden)= 0.14579E+01
rms(prec ) = 0.14861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
1.2744 1.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77537.62442937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.49984873
PAW double counting = 65214.68572763 -64817.63100724
entropy T*S EENTRO = 0.01159598
eigenvalues EBANDS = -5562.46703281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06814026 eV
energy without entropy = -846.07973623 energy(sigma->0) = -846.07200558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3253618E+00 (-0.9661100E-01)
number of electron 560.0000011 magnetization
augmentation part 41.7613295 magnetization
Broyden mixing:
rms(total) = 0.59723E+00 rms(broyden)= 0.59721E+00
rms(prec ) = 0.61448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
1.0857 1.0857 2.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77635.40445999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.41786912
PAW double counting = 75087.07721109 -74690.07053804
entropy T*S EENTRO = 0.01159600
eigenvalues EBANDS = -5468.23161346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74277845 eV
energy without entropy = -845.75437445 energy(sigma->0) = -845.74664378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4208801E-01 (-0.4174933E-01)
number of electron 560.0000011 magnetization
augmentation part 41.6865275 magnetization
Broyden mixing:
rms(total) = 0.85626E-01 rms(broyden)= 0.85580E-01
rms(prec ) = 0.96193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
2.5163 1.0350 1.0350 1.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77761.62815715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31075708
PAW double counting = 82897.19984579 -82500.75975201
entropy T*S EENTRO = 0.01159598
eigenvalues EBANDS = -5347.29213697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70069044 eV
energy without entropy = -845.71228642 energy(sigma->0) = -845.70455576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4734306E-02 (-0.7075705E-02)
number of electron 560.0000012 magnetization
augmentation part 41.6458762 magnetization
Broyden mixing:
rms(total) = 0.59904E-01 rms(broyden)= 0.59875E-01
rms(prec ) = 0.68249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
2.5521 1.6405 1.0243 1.0243 0.6520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77784.79938008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82829366
PAW double counting = 82455.36390877 -82058.88716653
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5324.67983337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70542474 eV
energy without entropy = -845.71702072 energy(sigma->0) = -845.70929007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1313973E-02 (-0.6489127E-03)
number of electron 560.0000012 magnetization
augmentation part 41.6580304 magnetization
Broyden mixing:
rms(total) = 0.34120E-01 rms(broyden)= 0.34117E-01
rms(prec ) = 0.43127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.5077 2.2395 1.0235 1.0235 1.0099 1.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77796.40646799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94998662
PAW double counting = 82255.46942712 -81858.91393101
entropy T*S EENTRO = 0.01159598
eigenvalues EBANDS = -5313.27187833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70411077 eV
energy without entropy = -845.71570675 energy(sigma->0) = -845.70797610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.6195185E-03 (-0.6857567E-03)
number of electron 560.0000011 magnetization
augmentation part 41.6586701 magnetization
Broyden mixing:
rms(total) = 0.11694E-01 rms(broyden)= 0.11681E-01
rms(prec ) = 0.21208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
2.9176 2.5137 1.1422 1.1422 0.9079 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77814.60038536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09704919
PAW double counting = 81930.30539030 -81533.68205934
entropy T*S EENTRO = 0.01159599
eigenvalues EBANDS = -5295.29223887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70349125 eV
energy without entropy = -845.71508724 energy(sigma->0) = -845.70735658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1876712E-02 (-0.4307070E-03)
number of electron 560.0000011 magnetization
augmentation part 41.6635184 magnetization
Broyden mixing:
rms(total) = 0.13427E-01 rms(broyden)= 0.13421E-01
rms(prec ) = 0.17910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
3.0989 2.5439 1.1461 1.1461 1.1388 1.1388 0.8777 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77828.00688868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17265135
PAW double counting = 81833.54901732 -81436.87876329
entropy T*S EENTRO = 0.01159600
eigenvalues EBANDS = -5282.01013750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70536796 eV
energy without entropy = -845.71696396 energy(sigma->0) = -845.70923330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3284811E-02 (-0.2895895E-03)
number of electron 560.0000012 magnetization
augmentation part 41.6626886 magnetization
Broyden mixing:
rms(total) = 0.94966E-02 rms(broyden)= 0.94878E-02
rms(prec ) = 0.12582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5949
3.4238 2.3566 2.3566 1.1380 1.1380 0.9238 1.0036 1.0069 1.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77836.22261461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20351278
PAW double counting = 81874.71466632 -81478.04208538
entropy T*S EENTRO = 0.01159600
eigenvalues EBANDS = -5273.83088472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70865277 eV
energy without entropy = -845.72024878 energy(sigma->0) = -845.71251811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4616876E-02 (-0.1213722E-03)
number of electron 560.0000011 magnetization
augmentation part 41.6613464 magnetization
Broyden mixing:
rms(total) = 0.38816E-02 rms(broyden)= 0.38755E-02
rms(prec ) = 0.56998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
4.7053 2.7560 2.4870 1.0823 1.0823 1.0828 1.0828 0.9082 0.9082 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77845.79016675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23746721
PAW double counting = 81978.37889324 -81581.71323263
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -5264.29498356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71326965 eV
energy without entropy = -845.72486566 energy(sigma->0) = -845.71713499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2180393E-02 (-0.4570507E-04)
number of electron 560.0000011 magnetization
augmentation part 41.6598522 magnetization
Broyden mixing:
rms(total) = 0.36710E-02 rms(broyden)= 0.36695E-02
rms(prec ) = 0.43795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7083
5.3050 2.8012 2.4814 1.1217 1.1217 1.0649 1.0649 0.8871 0.9586 0.9922
0.9922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77850.35015894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24581506
PAW double counting = 81987.46598074 -81590.80424702
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -5259.74159273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71545004 eV
energy without entropy = -845.72704606 energy(sigma->0) = -845.71931538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1090860E-02 (-0.1989893E-04)
number of electron 560.0000012 magnetization
augmentation part 41.6599096 magnetization
Broyden mixing:
rms(total) = 0.24244E-02 rms(broyden)= 0.24227E-02
rms(prec ) = 0.28982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7305
5.6819 2.7921 2.4604 1.4106 1.4106 0.9960 0.9960 1.1481 1.0627 1.0627
0.8726 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77851.67414869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24260790
PAW double counting = 81975.55323958 -81578.89225817
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -5258.41473438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71654090 eV
energy without entropy = -845.72813692 energy(sigma->0) = -845.72040624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.7475140E-03 (-0.2877816E-05)
number of electron 560.0000012 magnetization
augmentation part 41.6601622 magnetization
Broyden mixing:
rms(total) = 0.12834E-02 rms(broyden)= 0.12832E-02
rms(prec ) = 0.16604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8780
7.0033 3.1831 2.5503 2.4653 0.9659 0.9659 1.1973 1.1973 1.0525 1.0525
0.8849 0.9476 0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77852.34667751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23885287
PAW double counting = 81964.54984466 -81567.88931976
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -5257.73874152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71728842 eV
energy without entropy = -845.72888444 energy(sigma->0) = -845.72115376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.5760256E-03 (-0.3523333E-05)
number of electron 560.0000012 magnetization
augmentation part 41.6604565 magnetization
Broyden mixing:
rms(total) = 0.74600E-03 rms(broyden)= 0.74549E-03
rms(prec ) = 0.88611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8643
7.1965 3.3560 2.5769 2.4585 1.2867 1.2867 0.9918 0.9918 1.0329 1.0329
0.8737 0.8737 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77853.04171355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23602857
PAW double counting = 81958.32446035 -81561.66483181
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -5257.04056087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71786444 eV
energy without entropy = -845.72946046 energy(sigma->0) = -845.72172978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.9856091E-04 (-0.3186228E-05)
number of electron 560.0000011 magnetization
augmentation part 41.6602448 magnetization
Broyden mixing:
rms(total) = 0.64200E-03 rms(broyden)= 0.64082E-03
rms(prec ) = 0.71585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8167
7.3945 3.4602 2.7620 2.4683 1.3323 1.3323 0.9882 0.9882 1.1107 1.1107
0.9470 0.9470 0.9334 0.8622 0.6134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77853.13445016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23842512
PAW double counting = 81959.90129128 -81563.24168166
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -5256.95030044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71796300 eV
energy without entropy = -845.72955903 energy(sigma->0) = -845.72182834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4194555E-04 (-0.3486786E-06)
number of electron 560.0000011 magnetization
augmentation part 41.6603356 magnetization
Broyden mixing:
rms(total) = 0.58471E-03 rms(broyden)= 0.58466E-03
rms(prec ) = 0.63050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8304
7.5457 3.6860 2.8155 2.4543 1.4010 1.4010 1.3385 1.0766 1.0766 0.8570
0.8800 0.8800 0.9607 0.9607 0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77853.16481790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23854629
PAW double counting = 81959.15820348 -81562.49766877
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -5256.92102092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71800495 eV
energy without entropy = -845.72960097 energy(sigma->0) = -845.72187029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2487919E-04 (-0.2326713E-06)
number of electron 560.0000011 magnetization
augmentation part 41.6603768 magnetization
Broyden mixing:
rms(total) = 0.27724E-03 rms(broyden)= 0.27710E-03
rms(prec ) = 0.30604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9044
7.9949 4.6396 2.8990 2.4848 2.1115 1.3034 1.3034 0.9952 0.9952 0.9670
0.9670 1.0267 1.0267 0.9747 0.9747 0.8553 0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77853.19041317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23882617
PAW double counting = 81960.48954198 -81563.82840988
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -5256.89632779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71802983 eV
energy without entropy = -845.72962585 energy(sigma->0) = -845.72189517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9080148E-05 (-0.1533997E-06)
number of electron 560.0000011 magnetization
augmentation part 41.6603768 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45909.73998584
-Hartree energ DENC = -77853.22251768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23924702
PAW double counting = 81960.92797078 -81564.26661632
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -5256.86487557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71803891 eV
energy without entropy = -845.72963493 energy(sigma->0) = -845.72190425
--------------------------------------------------------------------------------------------------------
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 -90.2715 2 -90.2793 3 -90.1551 4 -89.9611 5 -90.0294
6 -90.2152 7 -90.3546 8 -90.1634 9 -90.2259 10 -90.2338
11 -89.9350 12 -90.3900 13 -90.2032 14 -90.2575 15 -90.4182
16 -90.2604 17 -91.1328 18 -89.9746 19 -90.3452 20 -90.1864
21 -90.4287 22 -90.2111 23 -90.1572 24 -90.7046 25 -89.9546
26 -90.5261 27 -90.1814 28 -91.1714 29 -90.7759 30 -90.6091
31 -91.0788 32 -75.4552 33 -76.2640 34 -76.1384 35 -75.9552
36 -76.4690 37 -76.0829 38 -76.1327 39 -75.8003 40 -76.0616
41 -76.1922 42 -76.0702 43 -75.6899 44 -76.1666 45 -76.2753
46 -76.1692 47 -76.7164 48 -75.4831 49 -75.9570 50 -76.0926
51 -76.0672 52 -76.4402 53 -76.1919 54 -76.1467 55 -76.1418
56 -76.0503 57 -76.2755 58 -76.0507 59 -76.3131 60 -76.1005
61 -76.0566 62 -76.5461 63 -75.4840 64 -76.4558 65 -76.1211
66 -76.8830 67 -76.5194 68 -76.3913 69 -76.1052 70 -76.5650
71 -76.0726 72 -76.3181 73 -76.0561 74 -76.5203 75 -76.2433
76 -76.6798 77 -76.2617 78 -76.2485 79 -75.5091 80 -76.0715
81 -76.0797 82 -76.4908 83 -76.5052 84 -76.2055 85 -76.1467
86 -76.8925 87 -76.0499 88 -76.4964 89 -76.0392 90 -76.4506
91 -76.1557 92 -76.2941 93 -76.1664 94 -76.1518 95 -76.4273
96 -76.3725 97 -76.2993 98 -76.2955 99 -76.0122 100 -76.3761
101 -75.0048 102 -38.9430 103 -40.6820 104 -38.9798 105 -40.6407
106 -38.9555 107 -40.7262 108 -38.9848 109 -40.7105 110 -40.3379
111 -40.2950 112 -40.5081 113 -40.1554 114 -40.0510 115 -40.5149
116 -39.3391 117 -38.9302
E-fermi : -1.5810 XC(G=0): -6.1448 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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251 -3.2166 2.00000
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253 -3.1852 2.00000
254 -3.1471 2.00000
255 -3.1278 2.00000
256 -3.1181 2.00000
257 -3.0868 2.00000
258 -3.0756 2.00000
259 -3.0622 2.00000
260 -3.0441 2.00000
261 -3.0220 2.00000
262 -3.0039 2.00000
263 -2.9852 2.00000
264 -2.9680 2.00000
265 -2.9597 2.00000
266 -2.9464 2.00000
267 -2.8783 2.00000
268 -2.8458 2.00000
269 -2.8220 2.00000
270 -2.7849 2.00000
271 -2.7746 2.00000
272 -2.7194 2.00000
273 -2.6767 2.00000
274 -2.6438 2.00000
275 -2.5724 2.00000
276 -2.5416 2.00000
277 -2.5081 2.00000
278 -2.4340 2.00000
279 -2.4230 2.00000
280 -1.7495 2.00042
281 2.3891 -0.00000
282 3.0946 -0.00000
283 3.2220 -0.00000
284 3.7037 -0.00000
285 4.3612 0.00000
286 4.4366 0.00000
287 4.4630 0.00000
288 4.4814 0.00000
289 4.5614 0.00000
290 4.6552 0.00000
291 4.8176 0.00000
292 4.9081 0.00000
293 5.1534 0.00000
294 5.1940 0.00000
295 5.2399 0.00000
296 5.2971 0.00000
297 5.3523 0.00000
298 5.3745 0.00000
299 5.4223 0.00000
300 5.4634 0.00000
301 5.5744 0.00000
302 5.6542 0.00000
303 5.6842 0.00000
304 5.7413 0.00000
305 5.7699 0.00000
306 5.8431 0.00000
307 5.9306 0.00000
308 6.0114 0.00000
309 6.0350 0.00000
310 6.0972 0.00000
311 6.1974 0.00000
312 6.2335 0.00000
313 6.2434 0.00000
314 6.2512 0.00000
315 6.2922 0.00000
316 6.3275 0.00000
317 6.3673 0.00000
318 6.3914 0.00000
319 6.4114 0.00000
320 6.4350 0.00000
321 6.5474 0.00000
322 6.5544 0.00000
323 6.5906 0.00000
324 6.6292 0.00000
325 6.6507 0.00000
326 6.6703 0.00000
327 6.7013 0.00000
328 6.7425 0.00000
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330 6.8066 0.00000
331 6.8217 0.00000
332 6.8343 0.00000
333 6.8705 0.00000
334 6.8917 0.00000
335 6.9220 0.00000
336 6.9448 0.00000
337 6.9751 0.00000
338 7.0120 0.00000
339 7.0667 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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2 -21.8311 2.00000
3 -21.7557 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
19.206 26.801 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.801 37.404 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
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-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.013 0.077 -0.081 -0.007 -0.034
-7.078 3.882 -0.118 -0.008 -0.043 0.047 0.004 0.020
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.013 -0.008 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.020 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 57483.98532 57457.82496-69032.25881 -43.80639 364.76953 -132.31031
Hartree 67459.93982 67170.91626-56777.55465 14.40854 415.93189 -89.01051
E(xc) -2610.15040 -2608.71245 -2609.99671 0.66188 -0.14030 -0.34148
Local ************************117908.38509 41.43737 -801.88563 190.12938
n-local -801.57110 -795.33138 -783.61784 -10.41211 -5.41242 0.99676
augment 335.46374 331.89603 329.88791 0.59085 1.95759 1.71538
Kinetic 10528.90595 10473.59564 10437.79595 7.77635 29.18187 23.13861
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.0367466 -25.9293754 -43.7618644 10.6564925 4.4025207 -5.6821570
in kB -16.5920241 -18.6754157 -31.5191168 7.6752496 3.1708787 -4.0925261
external PRESSURE = -22.2621856 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
-----------------------------------------------------------------------------------------------
0.457E+01 0.108E+02 0.735E+02 -.412E+01 -.100E+02 -.733E+02 -.445E+00 -.724E+00 -.561E-01 0.420E-05 -.511E-04 -.257E-03
0.231E+01 0.775E+01 0.231E+03 -.246E+01 -.754E+01 -.231E+03 0.836E-01 -.259E+00 -.330E+00 -.538E-04 -.804E-04 0.155E-03
0.432E+02 0.555E+02 -.454E+03 -.429E+02 -.566E+02 0.455E+03 -.168E+00 0.103E+01 -.218E+00 0.512E-04 -.211E-03 0.237E-03
0.234E+01 -.913E+01 0.508E+03 -.267E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.145E+01 0.141E-03 -.784E-04 0.292E-03
0.172E+02 -.606E+00 -.761E+02 -.144E+02 0.180E+01 0.768E+02 -.288E+01 -.715E+00 -.125E+01 -.130E-03 -.107E-03 -.452E-03
0.816E+01 0.273E+00 0.375E+03 -.798E+01 -.977E-01 -.375E+03 -.195E+00 -.159E+00 0.275E+00 -.105E-03 -.276E-04 0.390E-03
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0.898E+02 -.468E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.230E-03 -.222E-03 0.498E-03
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-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.173E-04 0.634E-04 -.689E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.149E-04 -.133E-04 0.338E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.101E-04 -.793E-04 0.321E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.965E-05 0.111E-04 0.808E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.669E-05 0.715E-04 -.713E-05
-.315E+02 0.389E+02 -.275E+02 0.371E+02 -.420E+02 0.231E+02 -.558E+01 0.308E+01 0.450E+01 -.348E-04 -.221E-04 0.542E-04
0.455E+02 0.547E+02 -.955E+02 -.513E+02 -.594E+02 0.921E+02 0.578E+01 0.467E+01 0.340E+01 -.659E-04 -.100E-03 0.112E-04
0.474E+02 -.750E+02 -.145E+03 -.522E+02 0.814E+02 0.145E+03 0.495E+01 -.652E+01 0.541E+00 -.717E-04 -.354E-04 0.823E-04
-.247E+02 0.748E+02 -.162E+03 0.271E+02 -.825E+02 0.162E+03 -.239E+01 0.776E+01 -.431E+00 0.212E-04 -.806E-04 0.230E-03
0.324E+02 -.493E+01 -.196E+03 -.369E+02 0.248E+01 0.203E+03 0.460E+01 0.243E+01 -.639E+01 -.370E-04 0.192E-04 0.323E-03
-.881E+02 -.207E+02 -.155E+03 0.952E+02 0.231E+02 0.156E+03 -.770E+01 -.206E+01 -.101E+01 -.148E-03 -.207E-04 0.770E-04
-.531E+02 0.194E+02 -.151E+03 0.604E+02 -.230E+02 0.154E+03 -.695E+01 0.360E+01 -.305E+01 -.123E-03 0.276E-04 0.532E-04
0.300E+02 -.389E+02 -.797E+02 -.309E+02 0.395E+02 0.720E+02 0.121E+01 -.761E+00 0.779E+01 -.658E-04 0.490E-04 0.201E-03
-----------------------------------------------------------------------------------------------
-.128E+03 -.590E+02 0.779E+02 -.686E-12 0.519E-12 0.125E-11 0.128E+03 0.591E+02 -.778E+02 -.599E-03 -.504E-06 0.274E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.004845 0.077610 0.105977
3.62532 1.19678 7.19420 -0.073088 -0.050456 -0.049692
2.94650 0.85683 14.25965 0.098048 0.008109 0.018924
0.96230 3.86229 3.50492 -0.006699 -0.036196 -0.001138
0.89405 3.71081 10.83523 -0.107396 0.480691 -0.560027
3.40850 3.60253 5.35461 -0.014348 0.016065 -0.059686
3.34858 3.38648 12.57286 0.015486 -0.069652 0.019175
1.23929 6.13935 8.94711 -0.104435 -0.226720 0.229465
3.68274 6.07182 7.18273 -0.020951 0.000128 0.054540
3.22538 5.76554 14.48799 0.433938 -0.136327 0.347887
1.08982 8.71998 3.43246 -0.002233 -0.009184 -0.018493
0.84398 8.52481 10.85858 0.320219 -0.123025 -0.037005
3.48793 8.48349 5.35145 -0.012337 -0.029696 -0.066825
3.35176 8.17472 12.62899 0.054969 -0.047170 0.070229
6.07189 1.67656 9.05853 0.013339 -0.051297 -0.182347
8.45604 0.95268 7.21879 0.077567 -0.025464 -0.082848
7.93183 1.18514 14.44760 -0.161490 -0.011697 0.064366
5.79779 3.58460 3.47826 0.036074 -0.020815 0.006087
5.83046 4.12716 10.79817 -0.348398 0.844767 -0.244351
8.23616 3.37556 5.37470 0.017857 0.054197 -0.064712
8.14874 3.43863 12.55288 0.129664 0.001989 0.018829
6.14379 6.60354 9.02142 -0.064603 -0.077507 0.132549
8.51838 5.88055 7.14556 0.054874 0.023533 0.042447
7.95903 6.39161 15.25284 0.129064 0.191732 -0.024366
5.86898 8.46188 3.45629 0.037934 0.000843 0.022111
5.73321 9.00119 10.85066 0.291779 -0.630675 0.552201
8.33456 8.27454 5.30321 0.004324 0.004620 -0.089449
8.18025 8.34324 12.75736 0.065320 -0.041207 0.071786
9.40449 3.77077 15.24528 0.119476 0.031131 -0.015546
5.28816 2.10891 15.23611 -0.119104 -0.101070 -0.202445
5.60506 4.97917 16.45796 -0.030966 -0.488244 -1.111623
0.68013 0.15666 2.41968 -0.010065 -0.014519 0.010903
0.77674 0.28839 10.27115 -0.120538 0.010716 -0.081938
2.92021 2.35439 6.28671 0.004633 0.013550 0.024073
2.94619 1.82079 12.93532 -0.026974 0.025036 -0.012367
1.48725 2.62644 2.51923 0.007138 0.037042 0.002303
1.50449 2.70336 9.72062 -0.024343 -0.155361 -0.082081
4.05737 4.77897 6.27447 0.022614 -0.076802 -0.018190
3.47904 4.26764 13.94475 0.076681 -0.220952 -0.039523
4.51547 3.01862 4.31122 0.035482 -0.020789 0.000081
4.35234 3.66185 11.25916 -0.539462 -0.657387 1.293685
2.15280 4.25210 4.55288 -0.044363 0.021549 0.007787
1.91213 3.96382 12.03666 0.061642 -0.000064 -0.010580
2.58763 0.69299 8.34567 0.030639 -0.004778 -0.029213
1.47045 0.69827 14.93267 -0.026772 0.003260 -0.041143
0.11914 1.41836 7.87318 -0.041050 0.026621 -0.037770
8.73448 2.24800 15.42160 -0.050236 -0.002260 0.029637
0.47749 5.07869 2.56876 -0.005300 -0.012259 0.015090
0.67346 5.14452 10.10211 -0.263241 0.166792 -0.463663
2.98699 7.24018 6.28258 -0.015014 0.053020 -0.017030
3.67955 6.69766 13.20957 0.248896 0.076056 0.204964
1.59822 7.43957 2.49717 0.004690 -0.003203 0.011547
1.38621 7.59228 9.65365 -0.025134 0.127720 0.049286
4.09230 9.67716 6.28416 0.019621 -0.032722 0.011843
3.65537 9.19760 13.85580 -0.018173 -0.008873 -0.031407
4.62673 7.89546 4.34654 0.017560 0.003568 0.020080
4.26854 8.48829 11.32903 0.162591 -0.002173 -0.127612
2.25809 9.11915 4.50065 -0.023301 0.026136 0.019622
1.80289 8.42672 12.17564 0.044245 -0.078600 -0.041232
2.68258 5.63446 8.39551 0.063081 0.023618 -0.075346
0.26254 6.26723 7.65904 -0.012303 0.064498 -0.082713
9.01681 5.25111 15.91262 -0.240674 0.042783 -0.047000
5.41966 9.63397 2.44706 0.010673 -0.013115 0.004474
5.59094 0.79048 10.34187 0.079739 -0.045523 0.224439
7.94797 1.90773 6.00750 -0.027317 0.030002 0.029067
7.63994 1.95197 13.02494 0.040246 0.033598 -0.014351
6.32127 2.31611 2.53522 -0.016602 0.021730 0.001754
6.40232 3.17232 9.60885 0.085345 -0.054446 0.185451
8.54868 4.34355 6.64167 -0.013116 -0.091280 -0.042679
8.97064 4.17686 13.72547 -0.008423 0.008139 0.017153
9.48451 3.21744 4.35364 0.056932 -0.030779 -0.010146
9.20524 3.18990 11.41077 1.032742 -0.317108 -1.714672
6.96219 3.95791 4.55639 -0.046894 0.014281 0.003712
6.85962 4.24817 12.05295 0.051102 0.006638 0.012899
7.37668 0.95853 8.42851 -0.083566 0.025133 0.069615
6.50832 0.94335 15.24987 -0.170210 0.357453 0.044325
4.93530 1.82047 7.91530 0.068936 0.016453 0.074546
3.82809 1.44384 15.51662 0.231445 0.105598 -0.025840
5.38295 4.77343 2.47535 -0.006454 0.000145 -0.016311
5.71103 5.65066 10.26152 -0.184982 0.069837 -0.349442
8.03299 6.78748 5.88898 -0.032827 0.043890 -0.006318
8.13788 7.00154 13.71444 0.059410 -0.048762 0.108621
6.36138 7.17899 2.51733 0.011983 0.015663 0.005078
6.30128 8.10329 9.62575 -0.003549 0.114866 -0.057543
8.65088 9.21306 6.59520 0.009957 -0.031237 0.008222
8.63786 9.53278 13.90552 0.027903 -0.000197 -0.025116
9.58184 8.14126 4.28272 0.066530 -0.025557 0.005496
9.10970 8.08260 11.38462 -0.777221 0.371956 1.686670
7.06457 8.87128 4.48811 -0.060773 0.041349 -0.011903
6.73618 8.83782 12.16384 0.049040 -0.003804 0.003823
7.54638 6.06967 8.42733 -0.017073 -0.009267 -0.014085
6.51387 5.63514 15.27199 0.598297 0.275668 -0.201668
5.05150 6.64868 7.82851 0.001854 0.020720 -0.054644
4.13573 5.77097 15.92648 0.469537 -0.550438 -0.091718
5.46586 3.35892 16.24385 -0.221489 -0.257398 -0.203576
5.27958 2.62006 13.65892 0.020842 -0.080780 0.109201
8.08356 7.59401 16.37321 -0.145748 -0.141993 -0.160261
1.18254 3.56565 15.76995 -0.013045 -0.034078 -0.027828
1.68760 6.28214 14.70449 0.359873 0.024273 0.407393
6.51568 4.85337 17.87525 -1.069083 0.784143 -0.199563
4.00337 6.37217 18.37486 -0.680725 0.422663 1.153513
0.98784 1.10046 2.51593 0.003032 -0.016116 -0.011531
1.92887 2.91052 1.70251 0.007387 -0.015378 -0.001594
0.91756 5.97300 2.56970 0.009556 0.008967 -0.008604
2.02938 7.68826 1.66312 0.000369 -0.014571 0.008820
5.75480 0.82636 2.53414 0.003747 -0.014230 -0.026292
6.69750 2.58163 1.68004 0.000829 -0.011379 0.004485
5.75744 5.69562 2.54052 0.013717 0.016561 -0.008747
6.75099 7.43171 1.66419 0.005059 -0.018821 0.007709
5.99446 2.21923 13.11480 -0.045846 -0.025353 0.025396
0.79357 0.14131 14.50308 -0.071145 -0.037804 -0.010774
7.48379 8.35710 16.27900 0.094760 -0.091712 0.009958
1.44876 2.62306 15.80757 0.012288 0.013910 -0.002247
1.16302 5.97773 15.46738 0.087401 -0.017064 0.121648
7.45326 5.12728 17.96725 -0.575709 0.297457 -0.367542
4.82001 5.94917 18.67643 0.313703 0.018047 -0.206834
3.90929 6.43911 17.40129 0.236265 -0.151183 0.130246
-----------------------------------------------------------------------------------
total drift: 0.044351 0.044171 0.044933
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.7180389090 eV
energy without entropy= -845.7296349316 energy(sigma->0) = -845.72190425
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.924 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.945 0.471 2.034
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.623 0.986 0.515 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.045
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.933 0.457 2.008
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.897 0.437 1.935
29 0.624 0.956 0.473 2.052
30 0.624 0.962 0.481 2.066
31 0.606 0.891 0.426 1.924
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.005 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 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
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 1.236 2.985 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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.234 2.992 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.944 0.006 4.192
63 1.239 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 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.241 2.944 0.007 4.192
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.969 0.004 4.203
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 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.242 2.982 0.007 4.231
93 1.231 3.007 0.005 4.242
94 1.236 2.930 0.004 4.170
95 1.231 2.995 0.005 4.231
96 1.245 2.979 0.010 4.235
97 1.244 2.948 0.011 4.202
98 1.246 2.956 0.011 4.213
99 1.244 2.957 0.010 4.212
100 1.238 2.940 0.009 4.187
101 1.243 2.956 0.014 4.214
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.151 0.006 0.000 0.157
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.147 0.006 0.000 0.153
116 0.156 0.006 0.000 0.162
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.09 239.12 16.01 363.22
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): 1072.578
User time (sec): 885.692
System time (sec): 186.886
Elapsed time (sec): 1073.022
Maximum memory used (kb): 942496.
Average memory used (kb): N/A
Minor page faults: 308810
Major page faults: 0
Voluntary context switches: 23424