./iterations/neb0_image04_iter38_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 08:15:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.347 0.537- 39 1.64 43 1.64 35 1.65 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.590 0.620- 39 1.62 99 1.63 51 1.65 94 1.67
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.838 0.539- 55 1.62 51 1.62 57 1.63 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.658 0.651- 92 1.62 97 1.63 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.216 0.649- 95 1.60 78 1.62 96 1.65 76 1.66
31 0.575 0.508 0.698- 95 1.63 92 1.63 94 1.66 100 1.67
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.596- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.231 0.658- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.383 0.688 0.566- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 26 1.62 14 1.63
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.863 0.520- 12 1.63 14 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.924 0.538 0.679- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.101 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.147 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.837 0.719 0.585- 28 1.64 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.673 0.581 0.651- 24 1.62 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.431 0.586 0.679- 31 1.66 10 1.67
95 0.555 0.343 0.692- 30 1.60 31 1.63
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.646 0.631- 114 0.97 10 1.63
100 0.655 0.511 0.762- 115 0.98 31 1.67
101 0.414 0.647 0.784- 117 0.94 116 0.96
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.227 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.121 0.613 0.661- 99 0.97
115 0.753 0.532 0.763- 100 0.98
116 0.501 0.613 0.798- 101 0.96
117 0.412 0.649 0.744- 101 0.94
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.302523360 0.087864000 0.608764120
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343894050 0.347106960 0.536687300
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.336153800 0.589838690 0.619666780
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344878580 0.837650120 0.539471630
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812579110 0.122443770 0.616954080
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836878820 0.353112570 0.535967710
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.819911630 0.657618810 0.650691470
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840066940 0.856139570 0.544693350
0.965387070 0.387252470 0.650757270
0.540886190 0.215695780 0.649333300
0.575095070 0.507973690 0.698317400
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302273680 0.186879390 0.552261740
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358654740 0.436136090 0.595573050
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196781720 0.406822370 0.513689340
0.265553040 0.071117070 0.356231120
0.150609430 0.071827280 0.636842930
0.012226590 0.145558030 0.336063180
0.895438660 0.231424390 0.658436410
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.382806290 0.688298790 0.565937930
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374916250 0.944038860 0.591351080
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185933250 0.862839250 0.519509450
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923519740 0.538339840 0.679075660
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784465020 0.200636480 0.556038840
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920826220 0.429211660 0.585916200
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704519760 0.436061100 0.514453490
0.757023620 0.098367930 0.359767150
0.666980120 0.101104010 0.651409150
0.506479600 0.186823210 0.337860890
0.392851450 0.147448180 0.662119490
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.836903920 0.719034020 0.585317260
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885936820 0.979069430 0.593759560
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691967050 0.906855750 0.519265830
0.774439330 0.622893030 0.359716800
0.673007960 0.580656140 0.650667440
0.518404930 0.682313640 0.334156250
0.430793520 0.585741300 0.679157690
0.555173290 0.342801150 0.692244390
0.541710510 0.268898950 0.582663370
0.828989980 0.778664430 0.698849150
0.121719320 0.365770890 0.672865760
0.180746510 0.645820840 0.630936850
0.654534080 0.511181620 0.761609600
0.414487740 0.647196570 0.784301440
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
0.614969900 0.227169710 0.559876210
0.080573020 0.014492530 0.619016060
0.768879350 0.857600690 0.695030160
0.148810470 0.268870650 0.674581970
0.120881200 0.613183350 0.661208680
0.753105970 0.531537510 0.762835270
0.500988000 0.612979890 0.798282650
0.411625330 0.648825120 0.744146440
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
0.30252336 0.08786400 0.60876412
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34389405 0.34710696 0.53668730
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33615380 0.58983869 0.61966678
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34487858 0.83765012 0.53947163
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81257911 0.12244377 0.61695408
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83687882 0.35311257 0.53596771
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81991163 0.65761881 0.65069147
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84006694 0.85613957 0.54469335
0.96538707 0.38725247 0.65075727
0.54088619 0.21569578 0.64933330
0.57509507 0.50797369 0.69831740
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30227368 0.18687939 0.55226174
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35865474 0.43613609 0.59557305
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19678172 0.40682237 0.51368934
0.26555304 0.07111707 0.35623112
0.15060943 0.07182728 0.63684293
0.01222659 0.14555803 0.33606318
0.89543866 0.23142439 0.65843641
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38280629 0.68829879 0.56593793
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37491625 0.94403886 0.59135108
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18593325 0.86283925 0.51950945
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92351974 0.53833984 0.67907566
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78446502 0.20063648 0.55603884
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92082622 0.42921166 0.58591620
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70451976 0.43606110 0.51445349
0.75702362 0.09836793 0.35976715
0.66698012 0.10110401 0.65140915
0.50647960 0.18682321 0.33786089
0.39285145 0.14744818 0.66211949
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83690392 0.71903402 0.58531726
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88593682 0.97906943 0.59375956
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69196705 0.90685575 0.51926583
0.77443933 0.62289303 0.35971680
0.67300796 0.58065614 0.65066744
0.51840493 0.68231364 0.33415625
0.43079352 0.58574130 0.67915769
0.55517329 0.34280115 0.69224439
0.54171051 0.26889895 0.58266337
0.82898998 0.77866443 0.69884915
0.12171932 0.36577089 0.67286576
0.18074651 0.64582084 0.63093685
0.65453408 0.51118162 0.76160960
0.41448774 0.64719657 0.78430144
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
0.61496990 0.22716971 0.55987621
0.08057302 0.01449253 0.61901606
0.76887935 0.85760069 0.69503016
0.14881047 0.26887065 0.67458197
0.12088120 0.61318335 0.66120868
0.75310597 0.53153751 0.76283527
0.50098800 0.61297989 0.79828265
0.41162533 0.64882512 0.74414644
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94788443 0.85617493 14.26193100
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35101367 3.38232129 12.57333832
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27559020 5.74757694 14.51735503
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36060724 8.16233082 12.63856872
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91803087 1.19313128 14.45380276
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15481502 3.44084188 12.55648000
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.98948129 6.40804812 15.24419154
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18588108 8.34249793 12.76090150
9.40704053 3.77351199 15.24573308
5.27056812 2.10180870 15.21237277
5.60391039 4.94985819 16.35995659
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94545147 1.82101258 12.93821132
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49484656 4.24984962 13.95289483
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91750405 3.96420736 12.03454948
2.58763380 0.69298749 8.34566869
1.46758648 0.69990800 14.91975237
0.11913981 1.41836402 7.87318064
8.72544084 2.25507331 15.42563751
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.73018699 6.70700367 13.25861272
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65330391 9.19901674 13.85398387
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81179309 8.40778176 12.17090115
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
8.99907187 5.24575567 15.90916726
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64407818 1.95506606 13.02670001
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97282535 4.18237576 13.72665724
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86506599 4.24911890 12.05245174
7.37668040 0.95852859 8.42850966
6.49926772 0.98518983 15.26100512
4.93529930 1.82046514 7.91529682
3.82807024 1.43678225 15.51192353
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.15505961 7.00649758 13.71262547
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63285187 9.54036583 13.91040897
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74274836 8.83669262 12.16519370
7.54638465 6.06966901 8.42733008
6.55800492 5.65809924 15.24362857
5.05150353 6.64868245 7.82850569
4.19778991 5.70765066 15.91108903
5.40978619 3.34036410 16.21768005
5.27860056 2.62023742 13.65045098
8.07794364 7.58755538 16.37241425
1.18607200 3.56418860 15.76368371
1.76125183 6.29308493 14.78138662
6.37798953 4.98111728 17.84274599
4.03890117 6.30649048 18.37436316
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
5.99246350 2.21361435 13.11660069
0.78512929 0.14121985 14.50211017
7.49220643 8.35673556 16.28294418
1.45005684 2.61996165 15.80389053
1.17790509 5.97505478 15.49058537
7.33850557 5.17947159 17.87146060
4.88178739 5.97307220 18.70191047
4.01100894 6.32235959 17.43362467
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1356 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4239647E+04 (-0.2386974E+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 = 46058.52330235
-Hartree energ DENC = -76157.82548103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.40141727
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02400644
eigenvalues EBANDS = -1934.53567378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.64748765 eV
energy without entropy = 4239.62348121 energy(sigma->0) = 4239.63948550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4666147E+04 (-0.4570250E+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 = 46058.52330235
-Hartree energ DENC = -76157.82548103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.40141727
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01429788
eigenvalues EBANDS = -6600.67286934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.49941647 eV
energy without entropy = -426.51371435 energy(sigma->0) = -426.50418243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5161340E+03 (-0.5138906E+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 = 46058.52330235
-Hartree energ DENC = -76157.82548103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.40141727
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10346451
eigenvalues EBANDS = -7116.89605104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.63343153 eV
energy without entropy = -942.73689604 energy(sigma->0) = -942.66791970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1239605E+02 (-0.1234892E+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 = 46058.52330235
-Hartree energ DENC = -76157.82548103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.40141727
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10237714
eigenvalues EBANDS = -7129.29101039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02947826 eV
energy without entropy = -955.13185540 energy(sigma->0) = -955.06360397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4092778E+00 (-0.4087299E+00)
number of electron 559.9999974 magnetization
augmentation part 51.9314889 magnetization
Broyden mixing:
rms(total) = 0.81367E+01 rms(broyden)= 0.81310E+01
rms(prec ) = 0.84486E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -76157.82548103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.40141727
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10037524
eigenvalues EBANDS = -7129.69828629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.43875606 eV
energy without entropy = -955.53913129 energy(sigma->0) = -955.47221447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1082391E+03 (-0.4709711E+02)
number of electron 559.9999988 magnetization
augmentation part 42.2928548 magnetization
Broyden mixing:
rms(total) = 0.37678E+01 rms(broyden)= 0.37654E+01
rms(prec ) = 0.38015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77473.43948650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.37880806
PAW double counting = 45940.21847064 -45543.65271535
entropy T*S EENTRO = 0.08387597
eigenvalues EBANDS = -5766.02905355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19962740 eV
energy without entropy = -847.28350336 energy(sigma->0) = -847.22758605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.6615264E+00 (-0.1498254E+01)
number of electron 559.9999986 magnetization
augmentation part 41.5978386 magnetization
Broyden mixing:
rms(total) = 0.14793E+01 rms(broyden)= 0.14791E+01
rms(prec ) = 0.15071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
1.2414 1.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77683.06024530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.60519368
PAW double counting = 65586.81067805 -65189.97153590
entropy T*S EENTRO = 0.01160274
eigenvalues EBANDS = -5567.17426757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53810096 eV
energy without entropy = -846.54970370 energy(sigma->0) = -846.54196854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3161358E+00 (-0.1462242E+00)
number of electron 559.9999985 magnetization
augmentation part 41.8128207 magnetization
Broyden mixing:
rms(total) = 0.58308E+00 rms(broyden)= 0.58305E+00
rms(prec ) = 0.60055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
1.1029 1.1029 2.4853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77779.39010056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.70750007
PAW double counting = 76156.19177242 -75759.35674554
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5474.62646084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22196520 eV
energy without entropy = -846.23356110 energy(sigma->0) = -846.22583050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.5594939E-01 (-0.5301273E-01)
number of electron 559.9999986 magnetization
augmentation part 41.7355907 magnetization
Broyden mixing:
rms(total) = 0.99823E-01 rms(broyden)= 0.99748E-01
rms(prec ) = 0.10975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
2.5203 1.2161 1.0976 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77897.82207766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44273586
PAW double counting = 83591.43535100 -83195.20454508
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -5361.26954919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16601581 eV
energy without entropy = -846.17761174 energy(sigma->0) = -846.16988112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.8130468E-03 (-0.6497756E-02)
number of electron 559.9999986 magnetization
augmentation part 41.7056981 magnetization
Broyden mixing:
rms(total) = 0.72365E-01 rms(broyden)= 0.72348E-01
rms(prec ) = 0.80404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
2.5635 1.4662 0.9066 0.9066 1.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77915.79048468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90994556
PAW double counting = 83292.23883173 -82895.99629837
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5343.78089236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16682886 eV
energy without entropy = -846.17842478 energy(sigma->0) = -846.17069417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1076835E-02 (-0.1464586E-02)
number of electron 559.9999986 magnetization
augmentation part 41.7115522 magnetization
Broyden mixing:
rms(total) = 0.36502E-01 rms(broyden)= 0.36493E-01
rms(prec ) = 0.45300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
2.5267 2.1270 1.0198 1.0198 0.9664 0.9664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77929.18102269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09896006
PAW double counting = 82993.26481847 -82596.94385263
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5330.65672449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16575203 eV
energy without entropy = -846.17734794 energy(sigma->0) = -846.16961733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1268941E-03 (-0.4128668E-03)
number of electron 559.9999985 magnetization
augmentation part 41.7107119 magnetization
Broyden mixing:
rms(total) = 0.12636E-01 rms(broyden)= 0.12631E-01
rms(prec ) = 0.22927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
2.8970 2.5178 1.1626 1.1626 0.9288 0.9501 0.9501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77943.68670368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22918161
PAW double counting = 82621.23824557 -82224.85323750
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5316.34543418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16587892 eV
energy without entropy = -846.17747484 energy(sigma->0) = -846.16974423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3315227E-02 (-0.5274899E-03)
number of electron 559.9999985 magnetization
augmentation part 41.7131113 magnetization
Broyden mixing:
rms(total) = 0.12607E-01 rms(broyden)= 0.12600E-01
rms(prec ) = 0.17263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4844
2.8337 2.5737 1.3838 1.0702 1.0702 1.1237 0.9101 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77958.49256096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.33494731
PAW double counting = 82479.00097787 -82082.56430176
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5301.70032585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16919415 eV
energy without entropy = -846.18079006 energy(sigma->0) = -846.17305945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5568468E-02 (-0.3314154E-03)
number of electron 559.9999985 magnetization
augmentation part 41.7124640 magnetization
Broyden mixing:
rms(total) = 0.74445E-02 rms(broyden)= 0.74345E-02
rms(prec ) = 0.10557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
3.0444 2.6100 1.6479 1.1722 1.1722 0.9854 0.9854 1.0865 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77967.24815922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.35649839
PAW double counting = 82567.40426316 -82170.97451910
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5292.96491510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17476262 eV
energy without entropy = -846.18635853 energy(sigma->0) = -846.17862792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3352447E-02 (-0.6575694E-04)
number of electron 559.9999985 magnetization
augmentation part 41.7109173 magnetization
Broyden mixing:
rms(total) = 0.42730E-02 rms(broyden)= 0.42704E-02
rms(prec ) = 0.63129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6490
4.2793 2.6675 2.3572 1.1390 1.1390 1.0479 1.0479 0.9481 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77973.36593781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.38551214
PAW double counting = 82589.75503684 -82193.32566184
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5286.87913365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17811506 eV
energy without entropy = -846.18971098 energy(sigma->0) = -846.18198037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2616196E-02 (-0.3777613E-04)
number of electron 559.9999985 magnetization
augmentation part 41.7109762 magnetization
Broyden mixing:
rms(total) = 0.31388E-02 rms(broyden)= 0.31371E-02
rms(prec ) = 0.40849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7489
5.4288 2.7531 2.4530 1.2165 1.2165 1.2660 0.9780 0.9780 1.1448 0.9483
0.8550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77978.18437704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.39616974
PAW double counting = 82614.24824474 -82217.81857693
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5282.07426103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18073126 eV
energy without entropy = -846.19232718 energy(sigma->0) = -846.18459656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1464562E-02 (-0.1764633E-04)
number of electron 559.9999985 magnetization
augmentation part 41.7108182 magnetization
Broyden mixing:
rms(total) = 0.23299E-02 rms(broyden)= 0.23286E-02
rms(prec ) = 0.28251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7417
5.7903 2.8341 2.4338 1.6067 1.2956 1.2956 1.0430 1.0430 0.9462 0.9462
0.8330 0.8330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77980.21468325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.39617496
PAW double counting = 82614.83468197 -82218.40779040
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5280.04264836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18219582 eV
energy without entropy = -846.19379174 energy(sigma->0) = -846.18606113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2913
total energy-change (2. order) :-0.8012919E-03 (-0.4230088E-05)
number of electron 559.9999985 magnetization
augmentation part 41.7109776 magnetization
Broyden mixing:
rms(total) = 0.13673E-02 rms(broyden)= 0.13669E-02
rms(prec ) = 0.16946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8391
6.5211 3.1926 2.6000 2.3042 1.0552 1.0552 1.1580 1.1580 0.9882 0.9882
0.9190 0.9190 1.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77980.95604960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.39147933
PAW double counting = 82606.58906085 -82210.16228015
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5279.29727681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18299711 eV
energy without entropy = -846.19459303 energy(sigma->0) = -846.18686242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.4316736E-03 (-0.3955603E-05)
number of electron 559.9999985 magnetization
augmentation part 41.7112103 magnetization
Broyden mixing:
rms(total) = 0.56211E-03 rms(broyden)= 0.56087E-03
rms(prec ) = 0.74174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8760
7.2460 3.5811 2.6093 2.4542 1.1644 1.1644 1.1487 1.1487 0.9151 0.9151
0.9691 0.9691 0.9895 0.9895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77981.57810081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.39048586
PAW double counting = 82604.68366507 -82208.25646756
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5278.67508061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18342879 eV
energy without entropy = -846.19502470 energy(sigma->0) = -846.18729409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.1195331E-03 (-0.2422295E-05)
number of electron 559.9999985 magnetization
augmentation part 41.7109174 magnetization
Broyden mixing:
rms(total) = 0.82555E-03 rms(broyden)= 0.82508E-03
rms(prec ) = 0.88992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8508
7.4262 3.8021 2.7474 2.4575 1.3100 1.3100 0.9753 0.9753 1.1863 1.1863
0.9367 0.9367 0.9680 0.7721 0.7721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77981.78571402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.39188207
PAW double counting = 82602.84198075 -82206.41449167
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5278.46927471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18354832 eV
energy without entropy = -846.19514424 energy(sigma->0) = -846.18741363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3653374E-04 (-0.5034293E-06)
number of electron 559.9999985 magnetization
augmentation part 41.7110230 magnetization
Broyden mixing:
rms(total) = 0.67707E-03 rms(broyden)= 0.67703E-03
rms(prec ) = 0.71710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8792
7.6675 3.9773 2.8172 2.4129 2.0677 1.0427 1.0427 1.1515 1.1515 1.0539
1.0539 0.8982 0.9449 0.9449 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77981.85160006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.39236904
PAW double counting = 82602.49782667 -82206.06945069
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5278.40479907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18358485 eV
energy without entropy = -846.19518077 energy(sigma->0) = -846.18745016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1706200E-04 (-0.3242142E-06)
number of electron 559.9999985 magnetization
augmentation part 41.7110375 magnetization
Broyden mixing:
rms(total) = 0.30818E-03 rms(broyden)= 0.30803E-03
rms(prec ) = 0.33346E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
7.5531 4.3489 2.8866 2.3844 2.3844 1.0406 1.0406 1.0803 1.0803 1.1880
1.1156 1.1156 0.9828 0.9828 0.9834 0.8302 0.8302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77981.91280547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.39324987
PAW double counting = 82603.76806779 -82207.33949544
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5278.34468793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18360191 eV
energy without entropy = -846.19519783 energy(sigma->0) = -846.18746722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5779373E-05 (-0.1388020E-06)
number of electron 559.9999985 magnetization
augmentation part 41.7110375 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.52330235
-Hartree energ DENC = -77981.95107690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.39373386
PAW double counting = 82603.89387941 -82207.46538744
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5278.30682588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18360769 eV
energy without entropy = -846.19520361 energy(sigma->0) = -846.18747300
--------------------------------------------------------------------------------------------------------
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 -90.3089 2 -90.3017 3 -90.1710 4 -89.9628 5 -90.0821
6 -90.2270 7 -90.4003 8 -90.1914 9 -90.2470 10 -90.2817
11 -89.9366 12 -90.4393 13 -90.2149 14 -90.3375 15 -90.4506
16 -90.2834 17 -91.2091 18 -89.9762 19 -90.3873 20 -90.1984
21 -90.4667 22 -90.2423 23 -90.1779 24 -90.6663 25 -89.9565
26 -90.5723 27 -90.1931 28 -91.2183 29 -90.8348 30 -90.5433
31 -90.7386 32 -75.4527 33 -76.3152 34 -76.1556 35 -75.9915
36 -76.4654 37 -76.1223 38 -76.1490 39 -75.8819 40 -76.0682
41 -76.2391 42 -76.0773 43 -75.7435 44 -76.1953 45 -76.2992
46 -76.1985 47 -76.7547 48 -75.4805 49 -75.9973 50 -76.1087
51 -76.1248 52 -76.4362 53 -76.2128 54 -76.1635 55 -76.1633
56 -76.0568 57 -76.3072 58 -76.0578 59 -76.3500 60 -76.1268
61 -76.0798 62 -76.6241 63 -75.4817 64 -76.4983 65 -76.1377
66 -76.9361 67 -76.5163 68 -76.4239 69 -76.1225 70 -76.6255
71 -76.0792 72 -76.3704 73 -76.0632 74 -76.5374 75 -76.2714
76 -76.8081 77 -76.2885 78 -76.3368 79 -75.5057 80 -76.1095
81 -76.0949 82 -76.6125 83 -76.5016 84 -76.2394 85 -76.1646
86 -76.9386 87 -76.0561 88 -76.5482 89 -76.0462 90 -76.4795
91 -76.1823 92 -76.2662 93 -76.1916 94 -76.3858 95 -76.4986
96 -76.4957 97 -76.3685 98 -76.3574 99 -76.0315 100 -76.2862
101 -74.6951 102 -38.9400 103 -40.6753 104 -38.9764 105 -40.6337
106 -38.9527 107 -40.7203 108 -38.9811 109 -40.7041 110 -40.4954
111 -40.3289 112 -40.6391 113 -40.2030 114 -40.1343 115 -40.4355
116 -38.9608 117 -39.2940
E-fermi : -1.3474 XC(G=0): -6.1369 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.5159 2.00016
281 2.5105 -0.00000
282 3.1202 -0.00000
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286 4.4488 0.00000
287 4.4810 0.00000
288 4.5412 0.00000
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290 4.8115 0.00000
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297 5.3403 0.00000
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299 5.4419 0.00000
300 5.5036 0.00000
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303 5.7297 0.00000
304 5.7403 0.00000
305 5.8207 0.00000
306 5.8744 0.00000
307 5.9429 0.00000
308 6.0236 0.00000
309 6.0648 0.00000
310 6.1112 0.00000
311 6.2089 0.00000
312 6.2174 0.00000
313 6.2385 0.00000
314 6.2458 0.00000
315 6.3267 0.00000
316 6.3516 0.00000
317 6.3678 0.00000
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319 6.4297 0.00000
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324 6.6085 0.00000
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336 6.9368 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
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.199 0.015 0.076 -0.081 -0.007 -0.034
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0.199 -0.117 5.979 0.060 -0.120 -1.969 -0.016 0.046
0.015 -0.010 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
-0.007 0.005 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57611.50728 57528.04781-69081.22028 -48.58632 391.52167 -142.59213
Hartree 67554.06981 67232.79679-56804.81123 11.46326 441.00332 -93.72215
E(xc) -2611.45863 -2610.09949 -2611.41815 0.69225 -0.12642 -0.45620
Local ************************117984.56446 50.73209 -853.34180 203.09037
n-local -801.20125 -795.08390 -783.36680 -10.41927 -5.62438 1.55167
augment 335.51971 332.29766 330.00307 0.36435 1.93656 1.87899
Kinetic 10532.58596 10481.72952 10444.37263 4.31001 29.42986 26.38748
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4437805 -21.8995070 -38.2791100 8.5563636 4.7988085 -3.8619712
in kB -11.8434954 -15.7729368 -27.5702088 6.1626493 3.4563017 -2.7815525
external PRESSURE = -18.3955470 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.460E+01 0.110E+02 0.734E+02 -.413E+01 -.102E+02 -.733E+02 -.454E+00 -.737E+00 -.319E-01 -.463E-04 -.101E-03 -.267E-03
0.237E+01 0.779E+01 0.231E+03 -.253E+01 -.759E+01 -.231E+03 0.824E-01 -.259E+00 -.316E+00 0.608E-05 -.252E-05 0.192E-03
0.455E+02 0.577E+02 -.454E+03 -.452E+02 -.588E+02 0.454E+03 -.405E+00 0.981E+00 -.442E+00 0.671E-04 -.163E-03 0.313E-03
0.236E+01 -.913E+01 0.508E+03 -.268E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.146E+01 -.131E-04 -.126E-03 0.404E-03
0.169E+02 -.120E+01 -.769E+02 -.142E+02 0.238E+01 0.775E+02 -.278E+01 -.692E+00 -.111E+01 -.343E-04 0.329E-04 -.413E-03
0.818E+01 0.268E+00 0.375E+03 -.800E+01 -.910E-01 -.375E+03 -.195E+00 -.160E+00 0.287E+00 -.723E-04 -.463E-04 0.550E-03
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0.816E+02 0.892E+02 -.860E+03 -.847E+02 -.728E+02 0.890E+03 0.300E+01 -.164E+02 -.304E+02 0.278E-03 -.253E-03 0.510E-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 0.200E-03 -.316E-03 0.144E-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 -.745E-05 0.692E-04 -.191E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.256E-04 -.108E-04 -.343E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.611E-04 -.351E-04 -.161E-03
-.169E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.478E-05 -.178E-04 0.754E-05
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.557E-04 0.877E-04 -.190E-03
-.327E+02 0.401E+02 -.270E+02 0.384E+02 -.434E+02 0.224E+02 -.569E+01 0.319E+01 0.450E+01 0.201E-04 -.240E-04 -.513E-04
0.458E+02 0.551E+02 -.963E+02 -.517E+02 -.598E+02 0.929E+02 0.583E+01 0.468E+01 0.331E+01 0.688E-04 -.138E-04 0.575E-04
0.465E+02 -.769E+02 -.146E+03 -.514E+02 0.836E+02 0.145E+03 0.494E+01 -.669E+01 0.504E+00 -.879E-04 -.696E-04 0.169E-03
-.237E+02 0.748E+02 -.162E+03 0.261E+02 -.825E+02 0.163E+03 -.236E+01 0.773E+01 -.451E+00 0.479E-04 0.939E-04 0.236E-03
0.379E+02 -.364E+01 -.193E+03 -.429E+02 0.978E+00 0.199E+03 0.514E+01 0.256E+01 -.601E+01 0.760E-04 0.512E-04 0.187E-03
-.906E+02 -.149E+02 -.154E+03 0.980E+02 0.165E+02 0.154E+03 -.786E+01 -.155E+01 -.523E+00 0.599E-04 0.551E-04 0.222E-03
-.545E+02 0.102E+02 -.155E+03 0.623E+02 -.132E+02 0.158E+03 -.739E+01 0.294E+01 -.325E+01 -.184E-03 0.457E-04 0.180E-03
0.269E+02 -.344E+02 -.746E+02 -.277E+02 0.349E+02 0.640E+02 0.752E+00 -.349E+00 0.916E+01 -.870E-04 0.488E-04 0.374E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.459E+02 0.910E+02 0.114E-12 -.753E-12 0.288E-11 0.141E+03 0.460E+02 -.910E+02 -.138E-02 0.125E-02 0.202E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.014191 0.082449 0.077980
3.62532 1.19678 7.19420 -0.073335 -0.052032 -0.069034
2.94788 0.85617 14.26193 -0.136115 -0.133844 -0.201610
0.96230 3.86229 3.50492 -0.006085 -0.035831 -0.019759
0.89405 3.71081 10.83523 -0.053585 0.488037 -0.546421
3.40850 3.60253 5.35461 -0.014691 0.016821 -0.078139
3.35101 3.38232 12.57334 0.005698 -0.049368 -0.029319
1.23929 6.13935 8.94711 -0.100954 -0.206390 0.211544
3.68274 6.07182 7.18273 -0.022808 -0.000472 0.037419
3.27559 5.74758 14.51736 -0.029810 -0.037233 -0.057883
1.08982 8.71998 3.43246 -0.001379 -0.010334 -0.036671
0.84398 8.52481 10.85858 0.416610 -0.190488 -0.021832
3.48793 8.48349 5.35145 -0.012989 -0.030712 -0.084689
3.36061 8.16233 12.63857 0.069271 -0.012098 0.012990
6.07189 1.67656 9.05853 0.018095 -0.046369 -0.202102
8.45604 0.95268 7.21879 0.073049 -0.029249 -0.102797
7.91803 1.19313 14.45380 0.146596 0.004736 -0.022474
5.79779 3.58460 3.47826 0.036184 -0.020203 -0.012592
5.83046 4.12716 10.79817 -0.257114 0.842874 -0.190133
8.23616 3.37556 5.37470 0.017796 0.056584 -0.083244
8.15482 3.44084 12.55648 -0.004658 0.032460 -0.064662
6.14379 6.60354 9.02142 -0.062124 -0.077248 0.114403
8.51838 5.88055 7.14556 0.054818 0.021460 0.025437
7.98948 6.40805 15.24419 -0.046455 0.010651 -0.007594
5.86898 8.46188 3.45629 0.038144 -0.000429 0.004125
5.73321 9.00119 10.85066 0.362860 -0.661058 0.618006
8.33456 8.27454 5.30321 0.004388 0.004938 -0.107960
8.18588 8.34250 12.76090 0.029586 0.207417 -0.086911
9.40704 3.77351 15.24573 0.062256 -0.094158 -0.034512
5.27057 2.10181 15.21237 -0.122233 -0.050948 -0.029712
5.60391 4.94986 16.35996 0.550887 -0.247062 -0.221251
0.68013 0.15666 2.41968 -0.009855 -0.016786 0.017437
0.77674 0.28839 10.27115 -0.113425 -0.012060 -0.033565
2.92021 2.35439 6.28671 0.004987 0.008212 0.033581
2.94545 1.82101 12.93821 -0.019108 -0.000752 -0.040427
1.48725 2.62644 2.51923 0.006467 0.038780 0.008991
1.50449 2.70336 9.72062 -0.028568 -0.154648 -0.072576
4.05737 4.77897 6.27447 0.023341 -0.073127 -0.009546
3.49485 4.24985 13.95289 -0.038575 -0.053777 -0.123383
4.51547 3.01862 4.31122 0.031313 -0.021750 0.009269
4.35234 3.66185 11.25916 -0.511368 -0.651857 1.287453
2.15280 4.25210 4.55288 -0.039515 0.020428 0.017094
1.91750 3.96421 12.03455 0.023343 0.018660 0.010990
2.58763 0.69299 8.34567 0.023484 -0.004395 -0.018108
1.46759 0.69991 14.91975 -0.078515 0.021198 0.047406
0.11914 1.41836 7.87318 -0.034012 0.025354 -0.023852
8.72544 2.25507 15.42564 0.013310 0.046986 0.037488
0.47749 5.07869 2.56876 -0.004981 -0.014940 0.022363
0.67346 5.14452 10.10211 -0.265955 0.153407 -0.443454
2.98699 7.24018 6.28258 -0.014286 0.048382 -0.008617
3.73019 6.70700 13.25861 0.150580 0.037684 0.059757
1.59822 7.43957 2.49717 0.003891 -0.000947 0.018398
1.38621 7.59228 9.65365 -0.040590 0.120889 0.021084
4.09230 9.67716 6.28416 0.019996 -0.028049 0.021212
3.65330 9.19902 13.85398 0.021602 0.017356 -0.008199
4.62673 7.89546 4.34654 0.013589 0.003092 0.029065
4.26854 8.48829 11.32903 0.129908 -0.082017 0.001512
2.25809 9.11915 4.50065 -0.018588 0.025541 0.028946
1.81179 8.40778 12.17090 0.057600 -0.134457 0.014366
2.68258 5.63446 8.39551 0.059932 0.020780 -0.066612
0.26254 6.26723 7.65904 -0.010423 0.061030 -0.076017
8.99907 5.24576 15.90917 0.218305 -0.012181 0.131074
5.41966 9.63397 2.44706 0.011125 -0.015324 0.011040
5.59094 0.79048 10.34187 0.079279 -0.057300 0.245069
7.94797 1.90773 6.00750 -0.026076 0.024707 0.038732
7.64408 1.95507 13.02670 -0.019710 0.024774 -0.002613
6.32127 2.31611 2.53522 -0.016991 0.023143 0.007937
6.40232 3.17232 9.60885 0.081141 -0.054944 0.189313
8.54868 4.34355 6.64167 -0.012495 -0.088379 -0.034259
8.97283 4.18238 13.72666 0.074939 -0.000747 0.005056
9.48451 3.21744 4.35364 0.052254 -0.032754 -0.000895
9.20524 3.18990 11.41077 1.101512 -0.320865 -1.727706
6.96219 3.95791 4.55639 -0.042003 0.013001 0.013037
6.86507 4.24912 12.05245 -0.009549 -0.001289 -0.031203
7.37668 0.95853 8.42851 -0.087332 0.025445 0.078761
6.49927 0.98519 15.26101 0.107969 -0.220951 -0.016212
4.93530 1.82047 7.91530 0.073236 0.015723 0.084534
3.82807 1.43678 15.51192 -0.049584 -0.043693 0.047305
5.38295 4.77343 2.47535 -0.005889 -0.002684 -0.008838
5.71103 5.65066 10.26152 -0.191600 0.063859 -0.336072
8.03299 6.78748 5.88898 -0.032228 0.039729 0.002237
8.15506 7.00650 13.71263 0.224094 -0.003814 -0.038823
6.36138 7.17899 2.51733 0.011574 0.018025 0.011612
6.30128 8.10329 9.62575 -0.000836 0.120262 -0.050519
8.65088 9.21306 6.59520 0.010903 -0.026269 0.018385
8.63285 9.54037 13.91041 -0.062052 0.003060 0.044623
9.58184 8.14126 4.28272 0.061795 -0.026943 0.014674
9.10970 8.08260 11.38462 -0.715703 0.396558 1.692609
7.06457 8.87128 4.48811 -0.056060 0.040666 -0.002786
6.74275 8.83669 12.16519 -0.057573 0.006292 -0.055714
7.54638 6.06967 8.42733 -0.021832 -0.008492 -0.004646
6.55800 5.65810 15.24363 -0.014161 -0.330654 -0.334032
5.05150 6.64868 7.82851 0.006842 0.020771 -0.045297
4.19779 5.70765 15.91109 -0.371564 0.099618 -0.264327
5.40979 3.34036 16.21768 0.310135 0.065247 0.003616
5.27860 2.62024 13.65045 -0.057197 -0.031630 -0.132681
8.07794 7.58756 16.37241 0.118445 0.028893 0.039751
1.18607 3.56419 15.76368 -0.025670 -0.049074 -0.024138
1.76125 6.29308 14.78139 0.185764 0.111997 0.160822
6.37799 4.98112 17.84275 -0.368304 0.480853 -0.276962
4.03890 6.30649 18.37436 -0.921140 0.465438 2.836946
0.98784 1.10046 2.51593 0.003315 -0.015883 -0.013402
1.92887 2.91052 1.70251 0.007517 -0.015771 -0.004712
0.91756 5.97300 2.56970 0.009970 0.009025 -0.010861
2.02938 7.68826 1.66312 0.000506 -0.015763 0.005627
5.75480 0.82636 2.53414 0.003874 -0.014107 -0.028098
6.69750 2.58163 1.68004 0.000617 -0.011737 0.001842
5.75744 5.69562 2.54052 0.013782 0.016390 -0.010954
6.75099 7.43171 1.66419 0.004910 -0.019901 0.004822
5.99246 2.21361 13.11660 0.080944 -0.067825 -0.144251
0.78513 0.14122 14.50211 -0.049606 -0.030078 -0.026875
7.49221 8.35674 16.28294 -0.005779 0.021640 0.002043
1.45006 2.61996 15.80389 -0.011655 0.053626 -0.004237
1.17791 5.97505 15.49059 0.183991 -0.101737 0.227912
7.33851 5.17947 17.87146 -0.469495 0.127943 -0.184458
4.88179 5.97307 18.70191 0.404570 -0.057095 -0.135187
4.01101 6.32236 17.43362 -0.052896 0.160082 -1.521280
-----------------------------------------------------------------------------------
total drift: 0.028815 0.098430 0.048579
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1836076942 eV
energy without entropy= -846.1952036121 energy(sigma->0) = -846.18747300
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.605 0.926 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.956 0.484 2.058
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.510 2.110
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.956 0.480 2.057
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.941
29 0.623 0.957 0.475 2.055
30 0.631 0.993 0.510 2.134
31 0.617 0.946 0.473 2.036
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 4.227
35 1.236 2.980 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.004 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.974 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.234 2.985 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.959 0.007 4.206
77 1.231 3.005 0.005 4.241
78 1.245 2.976 0.008 4.229
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.947 0.005 4.186
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.239 2.996 0.006 4.242
93 1.231 3.007 0.005 4.242
94 1.234 2.977 0.005 4.216
95 1.233 3.005 0.005 4.243
96 1.246 2.987 0.011 4.243
97 1.243 2.958 0.011 4.211
98 1.246 2.956 0.011 4.213
99 1.240 2.967 0.010 4.217
100 1.240 2.948 0.010 4.198
101 1.243 2.983 0.016 4.242
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.157
115 0.148 0.006 0.000 0.154
116 0.157 0.006 0.000 0.164
117 0.163 0.008 0.001 0.172
--------------------------------------------------
tot 108.12 239.41 16.13 363.66
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1069.313
User time (sec): 879.544
System time (sec): 189.770
Elapsed time (sec): 1069.833
Maximum memory used (kb): 947176.
Average memory used (kb): N/A
Minor page faults: 306869
Major page faults: 0
Voluntary context switches: 22338