iterations/neb0_image04_iter77_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 2025.07.02 01:50:13
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 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
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 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 57 1.62 51 1.62 55 1.62 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 0.813 0.124 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 0.838 0.355 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 0.822 0.656 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.858 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.967 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.215 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.575 0.511 0.694- 95 1.64 94 1.64 92 1.64 100 1.66
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 0.298 0.185 0.551- 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 0.435 0.595- 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 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.513- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.070 0.636- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.233 0.659- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.386 0.688 0.565- 14 1.62 10 1.64
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.374 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- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.858 0.519- 14 1.63 12 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.926 0.538 0.680- 29 1.66 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 0.203 0.557- 17 1.64 21 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 0.924 0.430 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 0.705 0.437 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.666 0.100 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.390 0.150 0.661- 30 1.62 3 1.65
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 0.844 0.720 0.585- 28 1.64 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.980 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.677 0.572 0.645- 24 1.63 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.432 0.590 0.678- 31 1.64 10 1.66
95 0.565 0.343 0.691- 30 1.62 31 1.64
96 0.537 0.263 0.580- 110 0.98 30 1.65
97 0.829 0.776 0.699- 112 0.97 24 1.64
98 0.123 0.366 0.672- 113 0.98 29 1.62
99 0.185 0.650 0.634- 114 0.97 10 1.63
100 0.644 0.543 0.758- 115 0.98 31 1.66
101 0.402 0.617 0.792- 117 0.98 116 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 0.614 0.225 0.558- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.771 0.857 0.695- 97 0.97
113 0.150 0.270 0.675- 98 0.98
114 0.136 0.610 0.666- 99 0.97
115 0.744 0.541 0.757- 100 0.98
116 0.500 0.632 0.799- 101 0.98
117 0.390 0.660 0.754- 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
0.299630440 0.087035000 0.607677230
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343861600 0.345152860 0.536221970
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.337444370 0.590149300 0.618705180
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345588000 0.836927470 0.539191100
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812879500 0.123946070 0.617380660
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837771140 0.355070310 0.536162140
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.821853480 0.655694060 0.649820260
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840926430 0.857843350 0.544700230
0.966694060 0.387701840 0.650889280
0.540094390 0.215156100 0.648200920
0.574720320 0.511097230 0.694459330
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.298107120 0.185276160 0.550891240
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356743940 0.435371380 0.595009720
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.197158300 0.407014990 0.513486900
0.265553040 0.071117070 0.356231120
0.148043040 0.070394610 0.636227590
0.012226590 0.145558030 0.336063180
0.894957120 0.232814050 0.659174930
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385900300 0.688173490 0.565461370
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.373948740 0.943619680 0.591156280
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186144380 0.857933400 0.519382920
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925603450 0.537752220 0.680125350
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784251650 0.203267360 0.556761560
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.923958620 0.429775480 0.585879790
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704816390 0.436761750 0.514405450
0.757023620 0.098367930 0.359767150
0.666410690 0.099732720 0.651054730
0.506479600 0.186823210 0.337860890
0.390128300 0.150082400 0.661065640
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.844195830 0.720202260 0.585075980
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885025880 0.980208630 0.594163700
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691878730 0.906599020 0.519236130
0.774439330 0.622893030 0.359716800
0.677486500 0.572352020 0.645060300
0.518404930 0.682313640 0.334156250
0.431504410 0.589636780 0.677552400
0.565027270 0.343415230 0.690787730
0.537479320 0.263156220 0.580466940
0.828732630 0.776252120 0.698580660
0.123158520 0.366175960 0.672440280
0.185444760 0.649616540 0.634367600
0.643631940 0.543254790 0.757665210
0.401775220 0.617361810 0.791903540
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
0.614306920 0.224944980 0.558328370
0.077050290 0.013078840 0.618853600
0.771346580 0.857258240 0.694815280
0.150079370 0.269583020 0.674517810
0.135713420 0.609696180 0.666400220
0.743879850 0.540727030 0.756965330
0.500020660 0.632269000 0.799412970
0.390451130 0.659861900 0.754284180
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
0.29963044 0.08703500 0.60767723
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34386160 0.34515286 0.53622197
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33744437 0.59014930 0.61870518
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34558800 0.83692747 0.53919110
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81287950 0.12394607 0.61738066
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83777114 0.35507031 0.53616214
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82185348 0.65569406 0.64982026
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84092643 0.85784335 0.54470023
0.96669406 0.38770184 0.65088928
0.54009439 0.21515610 0.64820092
0.57472032 0.51109723 0.69445933
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29810712 0.18527616 0.55089124
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35674394 0.43537138 0.59500972
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19715830 0.40701499 0.51348690
0.26555304 0.07111707 0.35623112
0.14804304 0.07039461 0.63622759
0.01222659 0.14555803 0.33606318
0.89495712 0.23281405 0.65917493
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38590030 0.68817349 0.56546137
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37394874 0.94361968 0.59115628
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18614438 0.85793340 0.51938292
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92560345 0.53775222 0.68012535
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78425165 0.20326736 0.55676156
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92395862 0.42977548 0.58587979
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70481639 0.43676175 0.51440545
0.75702362 0.09836793 0.35976715
0.66641069 0.09973272 0.65105473
0.50647960 0.18682321 0.33786089
0.39012830 0.15008240 0.66106564
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84419583 0.72020226 0.58507598
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88502588 0.98020863 0.59416370
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69187873 0.90659902 0.51923613
0.77443933 0.62289303 0.35971680
0.67748650 0.57235202 0.64506030
0.51840493 0.68231364 0.33415625
0.43150441 0.58963678 0.67755240
0.56502727 0.34341523 0.69078773
0.53747932 0.26315622 0.58046694
0.82873263 0.77625212 0.69858066
0.12315852 0.36617596 0.67244028
0.18544476 0.64961654 0.63436760
0.64363194 0.54325479 0.75766521
0.40177522 0.61736181 0.79190354
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
0.61430692 0.22494498 0.55832837
0.07705029 0.01307884 0.61885360
0.77134658 0.85725824 0.69481528
0.15007937 0.26958302 0.67451781
0.13571342 0.60969618 0.66640022
0.74387985 0.54072703 0.75696533
0.50002066 0.63226900 0.79941297
0.39045113 0.65986190 0.75428418
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.91969489 0.84809689 14.23646769
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35069747 3.36327992 12.56243672
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.28816592 5.75060363 14.49482697
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36752006 8.15528908 12.63199655
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92095797 1.20777017 14.46379654
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16351007 3.45991872 12.56103504
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
8.00840330 6.38929274 15.22378111
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19425623 8.35910011 12.76106268
9.41977626 3.77789079 15.24882577
5.26285257 2.09654989 15.18584373
5.60025871 4.98029496 16.26957096
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.90485117 1.80539019 12.90610369
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47622711 4.24239805 13.93969732
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.92117357 3.96608431 12.02980678
2.58763380 0.69298749 8.34566869
1.44257876 0.68594761 14.90533639
0.11913981 1.41836402 7.87318064
8.72074856 2.26861460 15.44293932
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76033601 6.70578270 13.24744803
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64387619 9.19493212 13.84942016
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81385040 8.35997759 12.16793685
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01937621 5.24002971 15.93375906
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64199904 1.98070220 13.04363166
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
9.00334846 4.18786981 13.72580424
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86795645 4.25594626 12.05132627
7.37668040 0.95852859 8.42850966
6.49371901 0.97182754 15.25270188
4.93529930 1.82046514 7.91529682
3.80153500 1.46245093 15.48723427
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.22611431 7.01788129 13.70697284
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62397538 9.55146656 13.91987703
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74188775 8.83419096 12.16449790
7.54638465 6.06966901 8.42733008
6.60164525 5.57718124 15.11226629
5.05150353 6.64868245 7.82850569
4.20471705 5.74560947 15.87348081
5.50580653 3.34634789 16.18355389
5.23737049 2.56427842 13.59899372
8.07543594 7.56404906 16.36612416
1.20009603 3.56813573 15.75371570
1.80703308 6.33007144 14.86176114
6.27175559 5.29364852 17.75033809
3.91502631 6.01577103 18.55246273
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
5.98600321 2.19193587 13.08033839
0.75080268 0.12744440 14.49830411
7.51624791 8.35339861 16.27791004
1.46242141 2.62690321 15.80238741
1.32243499 5.94107468 15.61221111
7.24860330 5.26901721 17.73394152
4.87236132 6.16103146 18.72839125
3.80468076 6.42990551 17.67112840
--------------------------------------------------------------------------------------------------------
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 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236906E+04 (-0.2386597E+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 = 46223.80378333
-Hartree energ DENC = -76329.04573671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10177836
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01042104
eigenvalues EBANDS = -1931.00284623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.90647411 eV
energy without entropy = 4236.91689515 energy(sigma->0) = 4236.90994779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665742E+04 (-0.4568762E+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 = 46223.80378333
-Hartree energ DENC = -76329.04573671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10177836
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01802547
eigenvalues EBANDS = -6596.77305715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.83529029 eV
energy without entropy = -428.85331576 energy(sigma->0) = -428.84129878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140247E+03 (-0.5117966E+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 = 46223.80378333
-Hartree energ DENC = -76329.04573671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10177836
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01175833
eigenvalues EBANDS = -7110.79149395
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.85999424 eV
energy without entropy = -942.87175257 energy(sigma->0) = -942.86391368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231780E+02 (-0.1227144E+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 = 46223.80378333
-Hartree energ DENC = -76329.04573671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10177836
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01174237
eigenvalues EBANDS = -7123.10928044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17779669 eV
energy without entropy = -955.18953906 energy(sigma->0) = -955.18171081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4048182E+00 (-0.4042669E+00)
number of electron 559.9999814 magnetization
augmentation part 51.8781907 magnetization
Broyden mixing:
rms(total) = 0.81218E+01 rms(broyden)= 0.81162E+01
rms(prec ) = 0.84333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -76329.04573671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10177836
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01173600
eigenvalues EBANDS = -7123.51409230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58261492 eV
energy without entropy = -955.59435092 energy(sigma->0) = -955.58652692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079705E+03 (-0.4702803E+02)
number of electron 559.9999851 magnetization
augmentation part 42.2383296 magnetization
Broyden mixing:
rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01
rms(prec ) = 0.37944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -77632.66029805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98227743
PAW double counting = 45901.00231883 -45504.34691182
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5772.12206388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61212734 eV
energy without entropy = -847.62372318 energy(sigma->0) = -847.61599262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4548234E+00 (-0.1441849E+01)
number of electron 559.9999853 magnetization
augmentation part 41.5589919 magnetization
Broyden mixing:
rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01
rms(prec ) = 0.14887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -77841.04379221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12087652
PAW double counting = 65552.94949035 -65155.95789035
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5574.75853840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15730393 eV
energy without entropy = -847.16889976 energy(sigma->0) = -847.16116921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3336233E+00 (-0.9649122E-01)
number of electron 559.9999852 magnetization
augmentation part 41.7716578 magnetization
Broyden mixing:
rms(total) = 0.59323E+00 rms(broyden)= 0.59322E+00
rms(prec ) = 0.61055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
1.0860 1.0860 2.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -77938.34007795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.07594612
PAW double counting = 75572.52967481 -75175.59185992
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5481.02991382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82368062 eV
energy without entropy = -846.83527645 energy(sigma->0) = -846.82754590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4918996E-01 (-0.4063437E-01)
number of electron 559.9999853 magnetization
augmentation part 41.6967705 magnetization
Broyden mixing:
rms(total) = 0.85292E-01 rms(broyden)= 0.85246E-01
rms(prec ) = 0.96101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
2.5216 1.0372 1.0372 1.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78063.10775187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97137615
PAW double counting = 83395.67188311 -82999.30111252
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5361.54143570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77449066 eV
energy without entropy = -846.78608650 energy(sigma->0) = -846.77835594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5241382E-02 (-0.7325887E-02)
number of electron 559.9999853 magnetization
augmentation part 41.6533013 magnetization
Broyden mixing:
rms(total) = 0.59586E-01 rms(broyden)= 0.59556E-01
rms(prec ) = 0.67909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
2.5551 1.6473 1.0250 1.0250 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78087.04800113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53695917
PAW double counting = 82979.12037896 -82582.71329275
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5338.20832644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77973205 eV
energy without entropy = -846.79132788 energy(sigma->0) = -846.78359732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7988299E-03 (-0.6605621E-03)
number of electron 559.9999853 magnetization
augmentation part 41.6671276 magnetization
Broyden mixing:
rms(total) = 0.34196E-01 rms(broyden)= 0.34193E-01
rms(prec ) = 0.43157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.5017 2.2352 1.0354 1.0354 1.0133 1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78097.85391228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63877200
PAW double counting = 82773.72134046 -82377.23343356
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5327.58424999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77893322 eV
energy without entropy = -846.79052905 energy(sigma->0) = -846.78279849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3166060E-03 (-0.7230026E-03)
number of electron 559.9999853 magnetization
augmentation part 41.6671619 magnetization
Broyden mixing:
rms(total) = 0.11928E-01 rms(broyden)= 0.11916E-01
rms(prec ) = 0.21157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.9305 2.5223 1.1451 1.1451 0.9071 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78115.70625887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78584699
PAW double counting = 82444.50243305 -82047.94782846
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5309.94599269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77924982 eV
energy without entropy = -846.79084566 energy(sigma->0) = -846.78311510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2790540E-02 (-0.4436597E-03)
number of electron 559.9999853 magnetization
augmentation part 41.6726520 magnetization
Broyden mixing:
rms(total) = 0.13793E-01 rms(broyden)= 0.13787E-01
rms(prec ) = 0.18002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
3.1265 2.5430 1.1386 1.1386 1.1420 1.1420 0.8870 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78128.76408857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85627220
PAW double counting = 82343.85092544 -81947.24617684
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.01152275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78204036 eV
energy without entropy = -846.79363620 energy(sigma->0) = -846.78590564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3850570E-02 (-0.3068716E-03)
number of electron 559.9999853 magnetization
augmentation part 41.6720918 magnetization
Broyden mixing:
rms(total) = 0.97475E-02 rms(broyden)= 0.97388E-02
rms(prec ) = 0.12639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
3.4376 2.4429 2.1538 1.1277 1.1277 1.0197 0.9298 1.0013 1.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78136.54906314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88498209
PAW double counting = 82389.26402849 -81992.65700210
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5289.26138643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78589093 eV
energy without entropy = -846.79748677 energy(sigma->0) = -846.78975621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4600513E-02 (-0.1153902E-03)
number of electron 559.9999853 magnetization
augmentation part 41.6701550 magnetization
Broyden mixing:
rms(total) = 0.35491E-02 rms(broyden)= 0.35432E-02
rms(prec ) = 0.55463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7035
4.7745 2.7539 2.4877 1.0781 1.0781 1.0784 1.0784 0.9055 0.9055 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78145.23339941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91999094
PAW double counting = 82489.86972350 -82093.27041444
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5280.60894220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79049145 eV
energy without entropy = -846.80208728 energy(sigma->0) = -846.79435672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2297363E-02 (-0.4522028E-04)
number of electron 559.9999853 magnetization
augmentation part 41.6686540 magnetization
Broyden mixing:
rms(total) = 0.37219E-02 rms(broyden)= 0.37206E-02
rms(prec ) = 0.44439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7185
5.3274 2.8120 2.4817 1.0251 1.0251 1.2087 1.0400 1.0400 1.0962 0.9385
0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78149.95313170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92806328
PAW double counting = 82507.66296849 -82111.06787012
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.89536892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79278881 eV
energy without entropy = -846.80438465 energy(sigma->0) = -846.79665409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1186721E-02 (-0.2180725E-04)
number of electron 559.9999853 magnetization
augmentation part 41.6687121 magnetization
Broyden mixing:
rms(total) = 0.25309E-02 rms(broyden)= 0.25291E-02
rms(prec ) = 0.30125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7226
5.6578 2.8090 2.4559 1.2979 1.2979 1.0030 1.0030 1.3181 1.0528 1.0528
0.8615 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78151.28965781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92359292
PAW double counting = 82492.60850223 -82096.01439382
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.55456921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79397553 eV
energy without entropy = -846.80557137 energy(sigma->0) = -846.79784081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7405889E-03 (-0.2998045E-05)
number of electron 559.9999853 magnetization
augmentation part 41.6690130 magnetization
Broyden mixing:
rms(total) = 0.13572E-02 rms(broyden)= 0.13570E-02
rms(prec ) = 0.17394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
6.8728 3.1982 2.5551 2.4865 0.9747 0.9747 1.1915 1.1915 1.0437 1.0437
0.8985 0.9494 0.9494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78151.99570986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91981684
PAW double counting = 82480.66861193 -82084.07499166
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.84499354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79471612 eV
energy without entropy = -846.80631196 energy(sigma->0) = -846.79858140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5788476E-03 (-0.4057283E-05)
number of electron 559.9999853 magnetization
augmentation part 41.6693444 magnetization
Broyden mixing:
rms(total) = 0.71778E-03 rms(broyden)= 0.71710E-03
rms(prec ) = 0.86833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8647
7.1393 3.4593 2.6117 2.4839 0.9948 0.9948 1.2373 1.2373 1.0182 1.0182
0.8700 0.8700 1.0854 1.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78152.75325684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91756741
PAW double counting = 82474.61025187 -82078.01750386
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.08490371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79529497 eV
energy without entropy = -846.80689080 energy(sigma->0) = -846.79916025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1066039E-03 (-0.3077853E-05)
number of electron 559.9999853 magnetization
augmentation part 41.6690586 magnetization
Broyden mixing:
rms(total) = 0.67100E-03 rms(broyden)= 0.66995E-03
rms(prec ) = 0.74538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8261
7.3772 3.6161 2.7986 2.4787 1.2808 1.2808 0.9890 0.9890 1.1902 0.9258
0.9258 1.0566 0.9759 0.8452 0.6620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78152.89935658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92018520
PAW double counting = 82476.35722497 -82079.76451959
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.94148573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79540157 eV
energy without entropy = -846.80699741 energy(sigma->0) = -846.79926685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3989237E-04 (-0.3342238E-06)
number of electron 559.9999853 magnetization
augmentation part 41.6691891 magnetization
Broyden mixing:
rms(total) = 0.60598E-03 rms(broyden)= 0.60594E-03
rms(prec ) = 0.65154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8402
7.4781 3.8249 2.8210 2.4574 1.7972 1.2156 1.2156 0.9763 0.9763 1.0578
1.0578 0.8801 0.8801 0.8696 0.9677 0.9677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78152.94654983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92017931
PAW double counting = 82475.81599266 -82079.22216947
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.89544429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79544146 eV
energy without entropy = -846.80703730 energy(sigma->0) = -846.79930674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2128575E-04 (-0.2205330E-06)
number of electron 559.9999853 magnetization
augmentation part 41.6692411 magnetization
Broyden mixing:
rms(total) = 0.28176E-03 rms(broyden)= 0.28166E-03
rms(prec ) = 0.31230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9116
7.8739 4.7383 2.9424 2.5028 2.2515 0.9945 0.9945 1.2398 1.2398 1.0390
1.0390 1.0159 1.0159 0.8518 0.8518 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78152.98308059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92063234
PAW double counting = 82478.12470006 -82081.53020977
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.86005494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79546275 eV
energy without entropy = -846.80705859 energy(sigma->0) = -846.79932803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7067902E-05 (-0.1678609E-06)
number of electron 559.9999853 magnetization
augmentation part 41.6692411 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.80378333
-Hartree energ DENC = -78153.02997167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92124685
PAW double counting = 82478.56670830 -82081.97198916
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.81401429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79546982 eV
energy without entropy = -846.80706565 energy(sigma->0) = -846.79933510
--------------------------------------------------------------------------------------------------------
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 -90.3149 2 -90.2999 3 -90.2391 4 -89.9518 5 -90.0510
6 -90.2188 7 -90.4068 8 -90.1711 9 -90.2376 10 -90.1694
11 -89.9275 12 -90.4435 13 -90.2075 14 -90.3323 15 -90.4561
16 -90.2816 17 -91.2094 18 -89.9657 19 -90.3952 20 -90.1903
21 -90.4782 22 -90.2369 23 -90.1679 24 -90.6552 25 -89.9482
26 -90.5893 27 -90.1856 28 -91.2043 29 -90.7744 30 -90.6624
31 -90.5310 32 -75.4434 33 -76.3461 34 -76.1503 35 -76.0058
36 -76.4529 37 -76.1133 38 -76.1406 39 -75.9040 40 -76.0590
41 -76.2456 42 -76.0675 43 -75.6853 44 -76.1967 45 -76.3108
46 -76.2001 47 -76.7619 48 -75.4676 49 -75.9727 50 -76.1002
51 -76.1531 52 -76.4255 53 -76.1805 54 -76.1588 55 -76.2095
56 -76.0488 57 -76.3442 58 -76.0497 59 -76.3489 60 -76.1134
61 -76.0653 62 -76.5158 63 -75.4737 64 -76.5153 65 -76.1328
66 -76.9462 67 -76.5056 68 -76.4264 69 -76.1141 70 -76.6256
71 -76.0700 72 -76.3640 73 -76.0540 74 -76.5347 75 -76.2732
76 -76.7936 77 -76.2897 78 -76.3792 79 -75.4929 80 -76.1018
81 -76.0864 82 -76.5147 83 -76.4920 84 -76.2406 85 -76.1595
86 -76.9699 87 -76.0478 88 -76.5283 89 -76.0385 90 -76.4975
91 -76.1742 92 -76.1695 93 -76.1847 94 -76.2986 95 -76.5305
96 -76.5768 97 -76.3552 98 -76.3591 99 -75.9809 100 -76.2792
101 -74.7888 102 -38.9302 103 -40.6613 104 -38.9641 105 -40.6227
106 -38.9443 107 -40.7093 108 -38.9691 109 -40.6948 110 -40.4831
111 -40.3117 112 -40.6204 113 -40.2510 114 -40.0629 115 -40.4451
116 -38.6659 117 -38.7969
E-fermi : -1.2786 XC(G=0): -6.1380 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.4468 1.99950
281 2.5388 -0.00000
282 3.1321 -0.00000
283 3.6355 -0.00000
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300 5.5136 0.00000
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303 5.6632 0.00000
304 5.7696 0.00000
305 5.8609 0.00000
306 5.8966 0.00000
307 5.9961 0.00000
308 6.0120 0.00000
309 6.0859 0.00000
310 6.0915 0.00000
311 6.2074 0.00000
312 6.2213 0.00000
313 6.2339 0.00000
314 6.2709 0.00000
315 6.3303 0.00000
316 6.3443 0.00000
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336 6.9370 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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.808 37.414 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.196 0.017 0.075 -0.080 -0.008 -0.033
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0.196 -0.114 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.017 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.021 5.976 0.046 -0.009 -1.965
-0.080 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57890.91355 57663.85484-69331.15340 -4.81708 394.98833 -203.06479
Hartree 67809.83284 67366.99785-57023.70448 33.72514 444.67674 -139.83035
E(xc) -2610.87426 -2609.55831 -2611.11331 0.80868 -0.26034 -0.51994
Local ************************118444.63634 -8.50866 -866.66535 309.69913
n-local -799.82948 -794.51388 -781.61858 -10.56310 -4.25132 1.75383
augment 334.96681 331.80598 330.14244 -0.12477 2.13474 1.88243
Kinetic 10527.25926 10475.79206 10448.54349 -3.08395 31.49697 26.89290
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0721624 -24.6084231 -40.6703070 7.4362660 2.1197701 -3.1867988
in kB -12.2960822 -17.7240109 -29.2924485 5.3559084 1.5267467 -2.2952652
external PRESSURE = -19.7708472 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
-----------------------------------------------------------------------------------------------
0.501E+01 0.113E+02 0.739E+02 -.450E+01 -.104E+02 -.738E+02 -.472E+00 -.783E+00 -.169E-01 -.484E-04 -.883E-04 -.150E-03
0.234E+01 0.784E+01 0.232E+03 -.249E+01 -.763E+01 -.232E+03 0.811E-01 -.260E+00 -.307E+00 -.104E-04 -.701E-04 0.232E-03
0.441E+02 0.571E+02 -.456E+03 -.440E+02 -.583E+02 0.456E+03 -.173E+00 0.118E+01 0.178E+00 -.120E-05 -.133E-03 0.313E-03
0.241E+01 -.909E+01 0.508E+03 -.274E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.146E+01 0.788E-04 -.638E-05 0.145E-03
0.180E+02 -.119E+01 -.764E+02 -.152E+02 0.242E+01 0.771E+02 -.290E+01 -.722E+00 -.122E+01 -.152E-03 -.863E-04 -.350E-03
0.817E+01 0.294E+00 0.376E+03 -.798E+01 -.109E+00 -.376E+03 -.195E+00 -.163E+00 0.290E+00 -.529E-04 -.445E-04 0.415E-03
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0.319E+01 -.145E+02 0.509E+03 -.342E+01 0.172E+02 -.511E+03 0.230E+00 -.262E+01 0.161E+01 0.631E-04 0.235E-03 0.534E-04
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0.900E+02 -.467E+02 0.892E+03 -.116E+03 0.422E+02 -.913E+03 0.262E+02 0.445E+01 0.204E+02 0.285E-03 -.384E-03 0.145E-03
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0.684E+02 -.480E+02 0.909E+03 -.898E+02 0.413E+02 -.934E+03 0.214E+02 0.664E+01 0.248E+02 0.305E-04 -.293E-03 0.201E-04
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.686E-05 0.514E-04 -.147E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.318E-06 -.451E-04 -.910E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.266E-07 -.454E-04 -.391E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.143E-04 -.124E-05 0.136E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.121E-05 0.555E-04 -.708E-04
-.347E+02 0.382E+02 -.278E+02 0.406E+02 -.411E+02 0.234E+02 -.585E+01 0.287E+01 0.428E+01 0.134E-04 -.406E-04 0.198E-04
0.448E+02 0.546E+02 -.978E+02 -.507E+02 -.592E+02 0.946E+02 0.585E+01 0.463E+01 0.318E+01 -.481E-04 -.679E-04 0.316E-04
0.446E+02 -.784E+02 -.146E+03 -.493E+02 0.852E+02 0.145E+03 0.470E+01 -.684E+01 0.491E+00 -.513E-04 -.674E-04 0.869E-04
-.239E+02 0.758E+02 -.163E+03 0.263E+02 -.836E+02 0.164E+03 -.237E+01 0.781E+01 -.525E+00 -.487E-05 -.154E-04 0.259E-03
0.339E+02 0.255E+01 -.199E+03 -.381E+02 -.567E+01 0.206E+03 0.428E+01 0.315E+01 -.633E+01 -.503E-04 -.292E-04 0.366E-03
-.911E+02 0.190E+01 -.154E+03 0.992E+02 -.196E+01 0.155E+03 -.813E+01 0.147E+00 -.167E+00 -.278E-06 -.346E-05 0.143E-03
-.611E+02 -.309E+02 -.140E+03 0.684E+02 0.317E+02 0.141E+03 -.776E+01 -.102E+01 -.160E+01 -.170E-03 -.182E-04 0.828E-04
0.322E+02 -.596E+02 -.727E+02 -.336E+02 0.628E+02 0.657E+02 0.116E+01 -.333E+01 0.727E+01 -.821E-04 -.935E-05 0.280E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.611E+02 0.982E+02 -.711E-13 0.838E-12 -.462E-11 0.138E+03 0.612E+02 -.982E+02 0.199E-04 -.664E-03 0.281E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.030925 0.119927 0.054894
3.62532 1.19678 7.19420 -0.075371 -0.051385 -0.079807
2.91969 0.84810 14.23647 -0.043467 0.030907 0.023577
0.96230 3.86229 3.50492 -0.005511 -0.034302 -0.024816
0.89405 3.71081 10.83523 -0.023782 0.515224 -0.555364
3.40850 3.60253 5.35461 -0.014702 0.021012 -0.082299
3.35070 3.36328 12.56244 -0.073164 0.020204 0.043191
1.23929 6.13935 8.94711 -0.104822 -0.190784 0.232935
3.68274 6.07182 7.18273 -0.029632 -0.002304 0.040627
3.28817 5.75060 14.49483 -0.060363 0.021309 -0.030393
1.08982 8.71998 3.43246 -0.001060 -0.011954 -0.038847
0.84398 8.52481 10.85858 0.450360 -0.350486 -0.012199
3.48793 8.48349 5.35145 -0.014876 -0.034654 -0.087137
3.36752 8.15529 12.63200 -0.029721 -0.078254 0.092065
6.07189 1.67656 9.05853 0.024701 -0.035253 -0.220803
8.45604 0.95268 7.21879 0.071168 -0.031827 -0.113829
7.92096 1.20777 14.46380 0.008044 0.024519 -0.000364
5.79779 3.58460 3.47826 0.035314 -0.017190 -0.017131
5.83046 4.12716 10.79817 -0.222931 0.871787 -0.172346
8.23616 3.37556 5.37470 0.018752 0.061619 -0.086707
8.16351 3.45992 12.56104 -0.027218 -0.013024 -0.027730
6.14379 6.60354 9.02142 -0.060189 -0.089270 0.111374
8.51838 5.88055 7.14556 0.063136 0.023142 0.027951
8.00840 6.38929 15.22378 0.018586 -0.027928 -0.109761
5.86898 8.46188 3.45629 0.038290 -0.002349 0.003192
5.73321 9.00119 10.85066 0.387509 -0.672442 0.574610
8.33456 8.27454 5.30321 0.004774 0.001428 -0.110637
8.19426 8.35910 12.76106 0.004743 -0.047719 -0.036367
9.41978 3.77789 15.24883 -0.013610 -0.003375 0.062766
5.26285 2.09655 15.18584 0.012596 0.086891 0.061909
5.60026 4.98029 16.26957 0.217686 -0.026780 -0.122380
0.68013 0.15666 2.41968 -0.010217 -0.017158 0.017697
0.77674 0.28839 10.27115 -0.081428 -0.048042 0.047103
2.92021 2.35439 6.28671 0.005585 0.004557 0.037986
2.90485 1.80539 12.90610 -0.007732 -0.038224 0.044057
1.48725 2.62644 2.51923 0.005841 0.038205 0.011190
1.50449 2.70336 9.72062 -0.033480 -0.184554 -0.094006
4.05737 4.77897 6.27447 0.024363 -0.073977 -0.009269
3.47623 4.24240 13.93970 0.079655 -0.035486 -0.011180
4.51547 3.01862 4.31122 0.030462 -0.022614 0.011841
4.35234 3.66185 11.25916 -0.433010 -0.657326 1.144789
2.15280 4.25210 4.55288 -0.038284 0.019707 0.019683
1.92117 3.96608 12.02981 -0.001124 0.021421 -0.042680
2.58763 0.69299 8.34567 0.019962 -0.007076 -0.010633
1.44258 0.68595 14.90534 0.000366 0.007891 -0.002182
0.11914 1.41836 7.87318 -0.031453 0.019575 -0.013578
8.72075 2.26861 15.44294 0.016738 -0.007807 -0.015572
0.47749 5.07869 2.56876 -0.005296 -0.015008 0.025336
0.67346 5.14452 10.10211 -0.279588 0.159069 -0.461034
2.98699 7.24018 6.28258 -0.013024 0.050623 -0.009414
3.76034 6.70578 13.24745 0.003833 0.005323 -0.028303
1.59822 7.43957 2.49717 0.003568 0.001226 0.019932
1.38621 7.59228 9.65365 -0.056007 0.125107 -0.041599
4.09230 9.67716 6.28416 0.020444 -0.024576 0.025377
3.64388 9.19493 13.84942 0.011049 0.057181 0.010580
4.62673 7.89546 4.34654 0.013574 0.004344 0.029950
4.26854 8.48829 11.32903 0.253464 0.008454 -0.174073
2.25809 9.11915 4.50065 -0.017651 0.026569 0.030780
1.81385 8.35998 12.16794 -0.020555 0.042325 -0.027927
2.68258 5.63446 8.39551 0.066868 0.019501 -0.072148
0.26254 6.26723 7.65904 -0.017228 0.058776 -0.084536
9.01938 5.24003 15.93376 -0.062283 0.041021 -0.020616
5.41966 9.63397 2.44706 0.011066 -0.015295 0.010549
5.59094 0.79048 10.34187 0.075840 -0.061703 0.261896
7.94797 1.90773 6.00750 -0.025638 0.021693 0.043689
7.64200 1.98070 13.04363 0.000665 -0.005707 0.020292
6.32127 2.31611 2.53522 -0.016804 0.021873 0.009178
6.40232 3.17232 9.60885 0.081722 -0.059346 0.198206
8.54868 4.34355 6.64167 -0.013981 -0.090652 -0.034447
9.00335 4.18787 13.72580 0.033459 0.020120 -0.026976
9.48451 3.21744 4.35364 0.050599 -0.033779 0.001772
9.20524 3.18990 11.41077 1.064108 -0.322885 -1.712464
6.96219 3.95791 4.55639 -0.040992 0.012224 0.015208
6.86796 4.25595 12.05133 -0.011560 -0.001653 -0.012836
7.37668 0.95853 8.42851 -0.091376 0.025610 0.085936
6.49372 0.97183 15.25270 -0.028899 -0.024656 -0.065336
4.93530 1.82047 7.91530 0.076299 0.014449 0.091793
3.80153 1.46245 15.48723 0.008044 -0.016643 -0.037730
5.38295 4.77343 2.47535 -0.004730 -0.003170 -0.005584
5.71103 5.65066 10.26152 -0.204084 0.064825 -0.345603
8.03299 6.78748 5.88898 -0.033334 0.041382 0.001922
8.22611 7.01788 13.70697 0.064030 0.005240 0.008940
6.36138 7.17899 2.51733 0.011712 0.020055 0.012589
6.30128 8.10329 9.62575 -0.010414 0.131934 -0.043818
8.65088 9.21306 6.59520 0.010684 -0.022145 0.022553
8.62398 9.55147 13.91988 0.021700 0.054711 -0.021070
9.58184 8.14126 4.28272 0.060914 -0.025905 0.016262
9.10970 8.08260 11.38462 -0.663120 0.551537 1.593306
7.06457 8.87128 4.48811 -0.055792 0.041715 -0.001446
6.74189 8.83419 12.16450 0.032584 0.014784 0.031352
7.54638 6.06967 8.42733 -0.025892 -0.006754 -0.002856
6.60165 5.57718 15.11227 -0.002855 -0.101952 -0.081462
5.05150 6.64868 7.82851 0.009249 0.023720 -0.043726
4.20472 5.74561 15.87348 -0.063194 0.091235 0.093564
5.50581 3.34635 16.18355 0.093408 0.026914 -0.101602
5.23737 2.56428 13.59899 0.020274 -0.071316 0.001356
8.07544 7.56405 16.36612 -0.042677 -0.091061 -0.054607
1.20010 3.56814 15.75372 0.034092 -0.028072 -0.000559
1.80703 6.33007 14.86176 0.024410 -0.065077 0.062844
6.27176 5.29365 17.75034 0.004098 0.053753 -0.310797
3.91503 6.01577 18.55246 0.028459 0.464333 0.229447
0.98784 1.10046 2.51593 0.003664 -0.013987 -0.013300
1.92887 2.91052 1.70251 0.007776 -0.014475 -0.006155
0.91756 5.97300 2.56970 0.009936 0.008200 -0.011364
2.02938 7.68826 1.66312 0.000494 -0.016970 0.005534
5.75480 0.82636 2.53414 0.004058 -0.012435 -0.027711
6.69750 2.58163 1.68004 0.000223 -0.010400 0.001641
5.75744 5.69562 2.54052 0.013166 0.015055 -0.011398
6.75099 7.43171 1.66419 0.004968 -0.020790 0.005355
5.98600 2.19194 13.08034 0.008616 0.017714 -0.066980
0.75080 0.12744 14.49830 0.025126 -0.001865 -0.009502
7.51625 8.35340 16.27791 0.001619 -0.039341 -0.048524
1.46242 2.62690 15.80239 0.059257 -0.032500 0.014050
1.32243 5.94107 15.61221 0.068092 0.022447 0.071022
7.24860 5.26902 17.73394 -0.077315 0.091550 0.075106
4.87236 6.16103 18.72839 -0.424538 -0.193356 0.079313
3.80468 6.42991 17.67113 -0.220799 -0.108899 0.275455
-----------------------------------------------------------------------------------
total drift: 0.031223 0.072565 0.020521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7954698158 eV
energy without entropy= -846.8070656542 energy(sigma->0) = -846.79933510
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.969 0.493 2.085
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.516 2.123
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 0.986 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.556 2.223
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.466 2.028
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 0.439 1.941
29 0.625 0.960 0.477 2.063
30 0.628 0.975 0.492 2.095
31 0.622 0.957 0.478 2.057
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 1.237 2.977 0.006 4.219
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 4.234
39 1.235 3.003 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
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 1.238 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.235 2.987 0.006 4.228
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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.946 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 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 2.997 0.007 4.245
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 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
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 2.975 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.983 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.236 2.978 0.006 4.219
95 1.233 2.990 0.005 4.229
96 1.244 2.984 0.010 4.239
97 1.243 2.955 0.011 4.208
98 1.246 2.960 0.011 4.216
99 1.243 2.962 0.010 4.215
100 1.245 2.951 0.011 4.207
101 1.252 2.931 0.015 4.198
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 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.153 0.006 0.000 0.159
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.29 16.11 363.54
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): 1051.765
User time (sec): 858.837
System time (sec): 192.928
Elapsed time (sec): 1052.246
Maximum memory used (kb): 944244.
Average memory used (kb): N/A
Minor page faults: 298291
Major page faults: 0
Voluntary context switches: 22280