iterations/neb0_image04_iter31_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 05:52:59
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 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.347 0.537- 39 1.64 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 0.335 0.591 0.619- 39 1.62 99 1.63 51 1.65 94 1.68
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.838 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 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 0.818 0.657 0.651- 92 1.61 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 1.66
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 1.65 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.217 0.650- 95 1.60 78 1.61 96 1.64 76 1.67
31 0.576 0.508 0.700- 95 1.62 92 1.62 100 1.67 94 1.71
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 0.358 0.437 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 0.896 0.231 0.658- 17 1.65 29 1.68
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 0.380 0.688 0.565- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 12 1.63 14 1.63
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.924 0.539 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 0.200 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.515- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.61 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 0.836 0.718 0.586- 28 1.65 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 0.887 0.979 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.580 0.652- 24 1.61 31 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.588 0.680- 10 1.68 31 1.71
95 0.556 0.344 0.693- 30 1.60 31 1.62
96 0.542 0.269 0.583- 110 0.98 30 1.64
97 0.829 0.778 0.699- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.178 0.645 0.629- 114 0.97 10 1.63
100 0.661 0.505 0.762- 115 0.98 31 1.67
101 0.413 0.651 0.785- 116 0.96 117 1.00
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.120 0.613 0.661- 99 0.97
115 0.758 0.529 0.764- 100 0.98
116 0.499 0.611 0.797- 101 0.96
117 0.411 0.651 0.742- 101 1.00
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
0.302838360 0.087920960 0.608744000
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343921230 0.347340820 0.536743270
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.334701360 0.590705320 0.619495340
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344378610 0.838208170 0.539244100
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812695630 0.121866720 0.616883150
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836855210 0.353047550 0.535874060
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.817886410 0.657249220 0.650937060
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839857790 0.855918520 0.544746140
0.965573180 0.387436160 0.650690370
0.541724090 0.216734510 0.649941440
0.576469890 0.508248450 0.700027580
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302311750 0.186954230 0.552157880
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357937130 0.436896370 0.595541750
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196653050 0.406783970 0.513794110
0.265553040 0.071117070 0.356231120
0.150625050 0.071863110 0.637111100
0.012226590 0.145558030 0.336063180
0.895793090 0.230991360 0.658363880
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.380341360 0.687816160 0.565108170
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374866490 0.943893040 0.591379840
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185517230 0.863940240 0.519614580
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923783400 0.539125680 0.679061130
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784363310 0.200482830 0.555970050
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920552080 0.428986220 0.585974400
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704384220 0.436035690 0.514512950
0.757023620 0.098367930 0.359767150
0.666518580 0.099890420 0.651177690
0.506479600 0.186823210 0.337860890
0.393919180 0.148062230 0.662190030
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835867980 0.718469400 0.585649010
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886504980 0.978656870 0.593549290
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691714020 0.906996450 0.519254340
0.774439330 0.622893030 0.359716800
0.671186070 0.580236300 0.651761180
0.518404930 0.682313640 0.334156250
0.428574800 0.588370470 0.679815950
0.556433670 0.344442320 0.692560690
0.541966410 0.268522060 0.583245250
0.828821870 0.778415540 0.698549370
0.121542280 0.365686650 0.672938800
0.178057640 0.645063400 0.629482370
0.660933440 0.504944460 0.762065310
0.412734000 0.650562260 0.785075390
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
0.614876670 0.227620090 0.559934750
0.080707580 0.014383540 0.618991580
0.768801400 0.857286210 0.694965570
0.148778720 0.268996380 0.674629800
0.119648530 0.613492610 0.660597510
0.758255520 0.529094190 0.764390440
0.498609360 0.611180950 0.797027800
0.410674370 0.651352850 0.742433810
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
0.30283836 0.08792096 0.60874400
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34392123 0.34734082 0.53674327
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33470136 0.59070532 0.61949534
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34437861 0.83820817 0.53924410
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81269563 0.12186672 0.61688315
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83685521 0.35304755 0.53587406
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81788641 0.65724922 0.65093706
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83985779 0.85591852 0.54474614
0.96557318 0.38743616 0.65069037
0.54172409 0.21673451 0.64994144
0.57646989 0.50824845 0.70002758
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30231175 0.18695423 0.55215788
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35793713 0.43689637 0.59554175
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19665305 0.40678397 0.51379411
0.26555304 0.07111707 0.35623112
0.15062505 0.07186311 0.63711110
0.01222659 0.14555803 0.33606318
0.89579309 0.23099136 0.65836388
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38034136 0.68781616 0.56510817
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37486649 0.94389304 0.59137984
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18551723 0.86394024 0.51961458
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92378340 0.53912568 0.67906113
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78436331 0.20048283 0.55597005
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92055208 0.42898622 0.58597440
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70438422 0.43603569 0.51451295
0.75702362 0.09836793 0.35976715
0.66651858 0.09989042 0.65117769
0.50647960 0.18682321 0.33786089
0.39391918 0.14806223 0.66219003
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83586798 0.71846940 0.58564901
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88650498 0.97865687 0.59354929
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69171402 0.90699645 0.51925434
0.77443933 0.62289303 0.35971680
0.67118607 0.58023630 0.65176118
0.51840493 0.68231364 0.33415625
0.42857480 0.58837047 0.67981595
0.55643367 0.34444232 0.69256069
0.54196641 0.26852206 0.58324525
0.82882187 0.77841554 0.69854937
0.12154228 0.36568665 0.67293880
0.17805764 0.64506340 0.62948237
0.66093344 0.50494446 0.76206531
0.41273400 0.65056226 0.78507539
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
0.61487667 0.22762009 0.55993475
0.08070758 0.01438354 0.61899158
0.76880140 0.85728621 0.69496557
0.14877872 0.26899638 0.67462980
0.11964853 0.61349261 0.66059751
0.75825552 0.52909419 0.76439044
0.49860936 0.61118095 0.79702780
0.41067437 0.65135285 0.74243381
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95095389 0.85672997 14.26145963
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35127852 3.38460010 12.57464957
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26143716 5.75602166 14.51333859
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35573538 8.16776864 12.63323822
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91916628 1.18750832 14.45214104
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15458496 3.44020830 12.55428600
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.96974690 6.40444672 15.24994514
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18384306 8.34034395 12.76213825
9.40885405 3.77530192 15.24416577
5.27873288 2.11193042 15.22662008
5.61730708 4.95253554 16.40002214
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94582243 1.82174184 12.93577812
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48785393 4.25725804 13.95216155
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91625025 3.96383317 12.03700399
2.58763380 0.69298749 8.34566869
1.46773869 0.70025714 14.92603498
0.11913981 1.41836402 7.87318064
8.72889452 2.25085373 15.42393830
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.70616792 6.70230076 13.23917337
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65281904 9.19759583 13.85465765
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80773925 8.41851016 12.17336410
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00164106 5.25341315 15.90882685
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64308709 1.95356885 13.02508842
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97015404 4.18017900 13.72802073
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86374524 4.24887129 12.05384475
7.37668040 0.95852859 8.42850966
6.49477033 0.97336422 15.25558254
4.93529930 1.82046514 7.91529682
3.83847454 1.44276575 15.51357612
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.14496507 7.00099574 13.72039760
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63838821 9.53634571 13.90548283
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74028276 8.83806365 12.16492452
7.54638465 6.06966901 8.42733008
6.54025185 5.65400818 15.26925236
5.05150353 6.64868245 7.82850569
4.17617000 5.73327014 15.92651054
5.42206774 3.35635619 16.22509023
5.28109413 2.61656488 13.66408308
8.07630552 7.58513011 16.36539110
1.18434687 3.56336774 15.76539487
1.73505062 6.28570419 14.74731153
6.44034694 4.92034040 17.85342222
4.02181217 6.33928684 18.39249501
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
5.99155503 2.21800300 13.11797214
0.78644049 0.14015782 14.50153666
7.49144686 8.35367116 16.28143098
1.44974746 2.62118681 15.80501107
1.16589356 5.97806831 15.47626707
7.38868443 5.15566310 17.90789462
4.85860916 5.95554275 18.67251225
4.00174248 6.34699060 17.39350172
--------------------------------------------------------------------------------------------------------
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 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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 1362 (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) : 0.4236635E+04 (-0.2386591E+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 = 45980.04088256
-Hartree energ DENC = -76084.79828191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15282816
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02281219
eigenvalues EBANDS = -1931.84287874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.63527867 eV
energy without entropy = 4236.61246648 energy(sigma->0) = 4236.62767460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4663796E+04 (-0.4568817E+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 = 45980.04088256
-Hartree energ DENC = -76084.79828191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15282816
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01564799
eigenvalues EBANDS = -6595.63193766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.16094445 eV
energy without entropy = -427.17659244 energy(sigma->0) = -427.16616045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5152666E+03 (-0.5129952E+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 = 45980.04088256
-Hartree energ DENC = -76084.79828191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15282816
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01224877
eigenvalues EBANDS = -7110.89510568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.42751169 eV
energy without entropy = -942.43976046 energy(sigma->0) = -942.43159461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1235923E+02 (-0.1231221E+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 = 45980.04088256
-Hartree energ DENC = -76084.79828191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15282816
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01217514
eigenvalues EBANDS = -7123.25425975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.78673940 eV
energy without entropy = -954.79891454 energy(sigma->0) = -954.79079778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4071094E+00 (-0.4065346E+00)
number of electron 559.9999880 magnetization
augmentation part 51.9090041 magnetization
Broyden mixing:
rms(total) = 0.81264E+01 rms(broyden)= 0.81208E+01
rms(prec ) = 0.84385E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -76084.79828191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15282816
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01215353
eigenvalues EBANDS = -7123.66134753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19384878 eV
energy without entropy = -955.20600231 energy(sigma->0) = -955.19789996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1083085E+03 (-0.4709603E+02)
number of electron 559.9999899 magnetization
augmentation part 42.2627810 magnetization
Broyden mixing:
rms(total) = 0.37633E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77389.93956855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.10449246
PAW double counting = 45900.12347197 -45503.51134542
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5770.43206529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88536540 eV
energy without entropy = -846.89696129 energy(sigma->0) = -846.88923070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4711973E+00 (-0.1444791E+01)
number of electron 559.9999901 magnetization
augmentation part 41.5789752 magnetization
Broyden mixing:
rms(total) = 0.14601E+01 rms(broyden)= 0.14599E+01
rms(prec ) = 0.14881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.2770 1.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77597.67189569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.23131969
PAW double counting = 65548.33805051 -65151.40830884
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5573.67298328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41416813 eV
energy without entropy = -846.42576405 energy(sigma->0) = -846.41803344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3306651E+00 (-0.9690289E-01)
number of electron 559.9999900 magnetization
augmentation part 41.7919076 magnetization
Broyden mixing:
rms(total) = 0.59577E+00 rms(broyden)= 0.59575E+00
rms(prec ) = 0.61299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0861 1.0861 2.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77693.94965024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.15664796
PAW double counting = 75526.26544886 -75129.39326797
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5480.93233111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08350303 eV
energy without entropy = -846.09509895 energy(sigma->0) = -846.08736834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4379641E-01 (-0.4141390E-01)
number of electron 559.9999900 magnetization
augmentation part 41.7166173 magnetization
Broyden mixing:
rms(total) = 0.85977E-01 rms(broyden)= 0.85931E-01
rms(prec ) = 0.96480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.5189 1.0366 1.0366 1.3972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77818.25139297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05657540
PAW double counting = 83383.90938820 -82987.61782967
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5361.90609704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03970662 eV
energy without entropy = -846.05130253 energy(sigma->0) = -846.04357192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5673923E-02 (-0.7400578E-02)
number of electron 559.9999900 magnetization
augmentation part 41.6742605 magnetization
Broyden mixing:
rms(total) = 0.60420E-01 rms(broyden)= 0.60390E-01
rms(prec ) = 0.68581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
2.5514 1.6349 1.0243 1.0243 0.6426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77841.29078195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59683769
PAW double counting = 82948.18481802 -82551.85679295
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5339.44911082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04538054 eV
energy without entropy = -846.05697645 energy(sigma->0) = -846.04924585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.8301187E-03 (-0.6608515E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6873223 magnetization
Broyden mixing:
rms(total) = 0.34990E-01 rms(broyden)= 0.34987E-01
rms(prec ) = 0.43782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.5102 2.2064 1.0308 1.0308 1.0104 1.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77851.81516196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70122956
PAW double counting = 82747.90077725 -82351.49465540
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5329.10638933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04455042 eV
energy without entropy = -846.05614634 energy(sigma->0) = -846.04841573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1502399E-03 (-0.7076715E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6876802 magnetization
Broyden mixing:
rms(total) = 0.11988E-01 rms(broyden)= 0.11975E-01
rms(prec ) = 0.21312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
2.9155 2.5193 1.1398 1.1398 0.9023 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77869.14976788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84690022
PAW double counting = 82421.94705395 -82025.47464227
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5311.98389415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04470066 eV
energy without entropy = -846.05629658 energy(sigma->0) = -846.04856597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.2607632E-02 (-0.4455186E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6926817 magnetization
Broyden mixing:
rms(total) = 0.13638E-01 rms(broyden)= 0.13632E-01
rms(prec ) = 0.17964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
3.1076 2.5451 1.1317 1.1317 1.1418 1.1418 0.8892 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77882.12713062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91989981
PAW double counting = 82313.68705615 -81917.16446078
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5299.13232233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04730830 eV
energy without entropy = -846.05890421 energy(sigma->0) = -846.05117360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3707221E-02 (-0.3042598E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6925902 magnetization
Broyden mixing:
rms(total) = 0.97508E-02 rms(broyden)= 0.97421E-02
rms(prec ) = 0.12701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5720
3.3913 2.4649 2.0688 1.1339 1.1339 1.0255 0.9175 1.0061 1.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77889.82080788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94660041
PAW double counting = 82355.45323375 -81958.92687631
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5291.47281495
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05101552 eV
energy without entropy = -846.06261143 energy(sigma->0) = -846.05488082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4482025E-02 (-0.1114302E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6903886 magnetization
Broyden mixing:
rms(total) = 0.35544E-02 rms(broyden)= 0.35484E-02
rms(prec ) = 0.56389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6975
4.7105 2.7506 2.4996 1.0871 1.0871 1.0741 1.0741 0.9052 0.9052 0.8814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77898.30725435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98251327
PAW double counting = 82452.23858920 -82055.72057115
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5283.01842398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05549754 eV
energy without entropy = -846.06709346 energy(sigma->0) = -846.05936285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2528149E-02 (-0.4749367E-04)
number of electron 559.9999900 magnetization
augmentation part 41.6891522 magnetization
Broyden mixing:
rms(total) = 0.38804E-02 rms(broyden)= 0.38790E-02
rms(prec ) = 0.45679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7189
5.3350 2.8242 2.4751 1.0312 1.0312 1.0353 1.0353 1.1980 1.1324 0.9053
0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77903.23211903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98981969
PAW double counting = 82475.74827251 -82079.23426917
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5278.09937915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05802569 eV
energy without entropy = -846.06962161 energy(sigma->0) = -846.06189100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1121403E-02 (-0.2485300E-04)
number of electron 559.9999900 magnetization
augmentation part 41.6891991 magnetization
Broyden mixing:
rms(total) = 0.25740E-02 rms(broyden)= 0.25719E-02
rms(prec ) = 0.30384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
5.6230 2.8064 2.4637 1.2453 1.2453 1.0082 1.0082 1.2481 1.0514 1.0514
0.8461 0.8461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77904.53885599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98482042
PAW double counting = 82459.19959276 -82062.68648029
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.78787347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05914709 eV
energy without entropy = -846.07074301 energy(sigma->0) = -846.06301240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.6521263E-03 (-0.3349125E-05)
number of electron 559.9999900 magnetization
augmentation part 41.6894879 magnetization
Broyden mixing:
rms(total) = 0.13888E-02 rms(broyden)= 0.13885E-02
rms(prec ) = 0.17806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8554
6.8155 3.0983 2.5018 2.5018 0.9704 0.9704 1.1965 1.1965 1.0428 1.0428
0.8889 0.9472 0.9472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77905.16806717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98183453
PAW double counting = 82449.00166424 -82052.48892174
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.15595855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05979922 eV
energy without entropy = -846.07139514 energy(sigma->0) = -846.06366453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.6156378E-03 (-0.4021316E-05)
number of electron 559.9999900 magnetization
augmentation part 41.6898026 magnetization
Broyden mixing:
rms(total) = 0.71702E-03 rms(broyden)= 0.71630E-03
rms(prec ) = 0.87461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8469
7.1234 3.3693 2.5595 2.4908 0.9880 0.9880 1.1925 1.1925 1.0222 1.0222
0.8696 0.8696 1.0847 1.0847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77905.92437356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97892076
PAW double counting = 82441.85744167 -82045.34559368
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5275.39645951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06041486 eV
energy without entropy = -846.07201078 energy(sigma->0) = -846.06428016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1023662E-03 (-0.2939592E-05)
number of electron 559.9999900 magnetization
augmentation part 41.6896315 magnetization
Broyden mixing:
rms(total) = 0.59417E-03 rms(broyden)= 0.59304E-03
rms(prec ) = 0.67973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8106
7.3574 3.5145 2.7706 2.4747 1.2505 1.2505 0.9856 0.9856 1.2096 0.9366
0.9366 0.9973 0.9973 0.8720 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77906.06199175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98081027
PAW double counting = 82443.31361583 -82046.80188117
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5275.26071987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06051722 eV
energy without entropy = -846.07211314 energy(sigma->0) = -846.06438253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4853447E-04 (-0.3033372E-06)
number of electron 559.9999900 magnetization
augmentation part 41.6896953 magnetization
Broyden mixing:
rms(total) = 0.52373E-03 rms(broyden)= 0.52368E-03
rms(prec ) = 0.57389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8375
7.5471 3.8099 2.8137 2.4582 1.7283 0.9720 0.9720 1.2215 1.2215 0.9795
0.9795 1.0615 1.0615 0.8599 0.8573 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77906.11726827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98139109
PAW double counting = 82442.83634867 -82046.32362568
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5275.20706103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06056576 eV
energy without entropy = -846.07216168 energy(sigma->0) = -846.06443107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2734488E-04 (-0.2266961E-06)
number of electron 559.9999900 magnetization
augmentation part 41.6897172 magnetization
Broyden mixing:
rms(total) = 0.23543E-03 rms(broyden)= 0.23532E-03
rms(prec ) = 0.26805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8990
7.9030 4.6030 2.9253 2.4983 2.2077 0.9841 0.9841 1.1912 1.1912 1.0661
1.0661 1.0936 1.0173 0.8512 0.8512 0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77906.16447550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98190559
PAW double counting = 82444.89801292 -82048.38456579
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5275.16111979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06059310 eV
energy without entropy = -846.07218902 energy(sigma->0) = -846.06445841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8434763E-05 (-0.1547351E-06)
number of electron 559.9999900 magnetization
augmentation part 41.6897172 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.04088256
-Hartree energ DENC = -77906.20683709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98259084
PAW double counting = 82445.47531006 -82048.96162485
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5275.11968998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06060154 eV
energy without entropy = -846.07219746 energy(sigma->0) = -846.06446684
--------------------------------------------------------------------------------------------------------
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 -90.3038 2 -90.2997 3 -90.1958 4 -89.9610 5 -90.0800
6 -90.2253 7 -90.3944 8 -90.1928 9 -90.2462 10 -90.2811
11 -89.9345 12 -90.4326 13 -90.2132 14 -90.3173 15 -90.4491
16 -90.2811 17 -91.2099 18 -89.9741 19 -90.3895 20 -90.1967
21 -90.4637 22 -90.2421 23 -90.1773 24 -90.6558 25 -89.9542
26 -90.5691 27 -90.1913 28 -91.2356 29 -90.8308 30 -90.5529
31 -90.8784 32 -75.4505 33 -76.3043 34 -76.1538 35 -75.9910
36 -76.4634 37 -76.1194 38 -76.1478 39 -75.8542 40 -76.0663
41 -76.2414 42 -76.0756 43 -75.7241 44 -76.1926 45 -76.2806
46 -76.1950 47 -76.7222 48 -75.4783 49 -75.9969 50 -76.1077
51 -76.0970 52 -76.4338 53 -76.2193 54 -76.1618 55 -76.1698
56 -76.0549 57 -76.3135 58 -76.0559 59 -76.3512 60 -76.1265
61 -76.0801 62 -76.5872 63 -75.4790 64 -76.4939 65 -76.1359
66 -76.9101 67 -76.5140 68 -76.4256 69 -76.1215 70 -76.6234
71 -76.0775 72 -76.3776 73 -76.0614 74 -76.5440 75 -76.2695
76 -76.7805 77 -76.2868 78 -76.3070 79 -75.5033 80 -76.1103
81 -76.0938 82 -76.5949 83 -76.4988 84 -76.2392 85 -76.1629
86 -76.9493 87 -76.0544 88 -76.5423 89 -76.0443 90 -76.4808
91 -76.1821 92 -76.3607 93 -76.1912 94 -76.3349 95 -76.5733
96 -76.4634 97 -76.3855 98 -76.3569 99 -76.0183 100 -76.3681
101 -74.6804 102 -38.9380 103 -40.6734 104 -38.9744 105 -40.6310
106 -38.9503 107 -40.7182 108 -38.9786 109 -40.7012 110 -40.4575
111 -40.2784 112 -40.6735 113 -40.2168 114 -40.0746 115 -40.5372
116 -39.0185 117 -38.5122
E-fermi : -1.3012 XC(G=0): -6.1393 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.4696 2.00022
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282 3.1204 -0.00000
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287 4.4826 0.00000
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299 5.4258 0.00000
300 5.4954 0.00000
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303 5.7145 0.00000
304 5.7327 0.00000
305 5.7925 0.00000
306 5.8691 0.00000
307 5.9239 0.00000
308 6.0234 0.00000
309 6.0477 0.00000
310 6.1178 0.00000
311 6.2057 0.00000
312 6.2233 0.00000
313 6.2349 0.00000
314 6.2454 0.00000
315 6.3154 0.00000
316 6.3583 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
19.209 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.411 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.015 0.076 -0.081 -0.007 -0.034
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0.015 -0.010 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 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 57533.36028 57478.04311-69031.55111 -40.27342 386.95282 -145.82019
Hartree 67485.53517 67177.80763-56757.04160 14.84068 432.97034 -93.46906
E(xc) -2611.00735 -2609.62272 -2610.92977 0.66891 -0.10991 -0.43695
Local ************************117885.03832 38.54802 -839.42721 204.98246
n-local -801.31339 -794.77648 -782.55838 -10.02308 -5.43233 1.25322
augment 335.47889 332.09375 329.99107 0.43437 1.85554 1.92439
Kinetic 10531.45962 10478.51149 10442.15816 5.33740 27.86257 26.88669
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4224953 -22.4438264 -41.2961166 9.5328869 4.6718314 -4.6794467
in kB -13.2686482 -16.1649782 -29.7431826 6.8659821 3.3648475 -3.3703324
external PRESSURE = -19.7256030 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
-----------------------------------------------------------------------------------------------
0.458E+01 0.109E+02 0.734E+02 -.412E+01 -.101E+02 -.733E+02 -.448E+00 -.728E+00 -.387E-01 -.474E-04 -.108E-03 -.223E-03
0.234E+01 0.777E+01 0.231E+03 -.250E+01 -.756E+01 -.231E+03 0.839E-01 -.259E+00 -.317E+00 -.242E-05 -.521E-04 0.174E-03
0.450E+02 0.565E+02 -.455E+03 -.448E+02 -.577E+02 0.455E+03 -.359E+00 0.117E+01 -.665E-01 0.518E-04 -.200E-03 0.412E-03
0.235E+01 -.913E+01 0.508E+03 -.268E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.146E+01 0.150E-04 -.308E-04 0.180E-03
0.168E+02 -.111E+01 -.769E+02 -.140E+02 0.228E+01 0.774E+02 -.276E+01 -.683E+00 -.108E+01 -.109E-03 -.334E-04 -.359E-03
0.817E+01 0.268E+00 0.375E+03 -.799E+01 -.919E-01 -.375E+03 -.195E+00 -.159E+00 0.287E+00 -.405E-04 -.495E-04 0.427E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.150E-06 -.544E-04 -.681E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.127E-04 -.569E-04 -.275E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.221E-04 -.240E-04 0.277E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.109E-04 0.705E-04 -.778E-04
-.322E+02 0.392E+02 -.264E+02 0.379E+02 -.424E+02 0.218E+02 -.563E+01 0.311E+01 0.458E+01 0.328E-04 -.586E-04 0.965E-05
0.452E+02 0.547E+02 -.961E+02 -.509E+02 -.593E+02 0.928E+02 0.575E+01 0.463E+01 0.332E+01 -.193E-04 -.785E-04 0.502E-04
0.466E+02 -.771E+02 -.146E+03 -.516E+02 0.840E+02 0.146E+03 0.496E+01 -.673E+01 0.467E+00 -.656E-04 -.541E-04 0.106E-03
-.242E+02 0.750E+02 -.162E+03 0.266E+02 -.828E+02 0.162E+03 -.239E+01 0.777E+01 -.448E+00 0.172E-04 0.446E-05 0.240E-03
0.360E+02 -.465E+01 -.193E+03 -.408E+02 0.217E+01 0.200E+03 0.496E+01 0.244E+01 -.609E+01 -.996E-05 0.388E-04 0.277E-03
-.899E+02 -.178E+02 -.155E+03 0.974E+02 0.198E+02 0.155E+03 -.787E+01 -.183E+01 -.730E+00 -.660E-04 0.156E-04 0.120E-03
-.546E+02 0.152E+02 -.151E+03 0.626E+02 -.187E+02 0.154E+03 -.738E+01 0.338E+01 -.283E+01 -.155E-03 0.498E-04 0.988E-04
0.252E+02 -.348E+02 -.836E+02 -.259E+02 0.352E+02 0.774E+02 0.561E+00 -.268E+00 0.728E+01 -.783E-04 0.761E-04 0.307E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.509E+02 0.832E+02 0.814E-12 -.227E-12 -.234E-11 0.137E+03 0.510E+02 -.832E+02 -.465E-03 0.416E-03 0.262E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.009498 0.076418 0.084852
3.62532 1.19678 7.19420 -0.074289 -0.051820 -0.068384
2.95095 0.85673 14.26146 -0.104850 -0.017332 -0.010961
0.96230 3.86229 3.50492 -0.006226 -0.035517 -0.019936
0.89405 3.71081 10.83523 -0.012731 0.493948 -0.512124
3.40850 3.60253 5.35461 -0.014976 0.016414 -0.078621
3.35128 3.38460 12.57465 -0.024923 -0.020103 -0.005566
1.23929 6.13935 8.94711 -0.100747 -0.215196 0.209701
3.68274 6.07182 7.18273 -0.022859 -0.000458 0.035842
3.26144 5.75602 14.51334 0.098265 -0.107689 -0.004191
1.08982 8.71998 3.43246 -0.001388 -0.010253 -0.037236
0.84398 8.52481 10.85858 0.372927 -0.150317 -0.029236
3.48793 8.48349 5.35145 -0.012856 -0.029749 -0.085585
3.35574 8.16777 12.63324 0.083622 -0.075594 0.099114
6.07189 1.67656 9.05853 0.016125 -0.052686 -0.200763
8.45604 0.95268 7.21879 0.074830 -0.028441 -0.101836
7.91917 1.18751 14.45214 0.093818 0.078416 -0.014091
5.79779 3.58460 3.47826 0.035898 -0.019695 -0.013227
5.83046 4.12716 10.79817 -0.263562 0.846457 -0.191166
8.23616 3.37556 5.37470 0.017479 0.056020 -0.083874
8.15458 3.44021 12.55429 -0.033553 -0.013760 0.037330
6.14379 6.60354 9.02142 -0.062172 -0.076133 0.112541
8.51838 5.88055 7.14556 0.053703 0.021460 0.023665
7.96975 6.40445 15.24995 0.252555 -0.076115 -0.113354
5.86898 8.46188 3.45629 0.037981 -0.000255 0.003043
5.73321 9.00119 10.85066 0.343891 -0.645844 0.592219
8.33456 8.27454 5.30321 0.004183 0.006103 -0.108531
8.18384 8.34034 12.76214 0.015993 0.076302 -0.075061
9.40885 3.77530 15.24417 -0.046089 -0.086411 0.054653
5.27873 2.11193 15.22662 -0.080766 -0.217835 -0.152355
5.61731 4.95254 16.40002 -0.093318 0.019121 -0.458979
0.68013 0.15666 2.41968 -0.010073 -0.016354 0.017564
0.77674 0.28839 10.27115 -0.118628 -0.002717 -0.056348
2.92021 2.35439 6.28671 0.004933 0.008814 0.033421
2.94582 1.82174 12.93578 0.006822 -0.028638 0.025044
1.48725 2.62644 2.51923 0.006221 0.038932 0.009011
1.50449 2.70336 9.72062 -0.029399 -0.149917 -0.071734
4.05737 4.77897 6.27447 0.023222 -0.072302 -0.008870
3.48785 4.25726 13.95216 0.052224 -0.096929 -0.065990
4.51547 3.01862 4.31122 0.031050 -0.021407 0.009590
4.35234 3.66185 11.25916 -0.509491 -0.658835 1.315287
2.15280 4.25210 4.55288 -0.039641 0.020784 0.017376
1.91625 3.96383 12.03700 -0.013392 0.011313 -0.052766
2.58763 0.69299 8.34567 0.025295 -0.004236 -0.019700
1.46774 0.70026 14.92603 0.001997 -0.023136 -0.068082
0.11914 1.41836 7.87318 -0.035566 0.026824 -0.026689
8.72889 2.25085 15.42394 -0.022038 0.064188 0.006707
0.47749 5.07869 2.56876 -0.005271 -0.014883 0.022419
0.67346 5.14452 10.10211 -0.266039 0.153830 -0.443898
2.98699 7.24018 6.28258 -0.014564 0.048181 -0.007823
3.70617 6.70230 13.23917 0.230490 0.074378 0.134889
1.59822 7.43957 2.49717 0.003517 -0.000583 0.018715
1.38621 7.59228 9.65365 -0.032807 0.125035 0.039703
4.09230 9.67716 6.28416 0.019958 -0.028014 0.021202
3.65282 9.19760 13.85466 0.027823 0.008190 -0.013046
4.62673 7.89546 4.34654 0.013128 0.003279 0.029634
4.26854 8.48829 11.32903 0.143666 -0.050194 -0.059596
2.25809 9.11915 4.50065 -0.018690 0.025737 0.029286
1.80774 8.41851 12.17336 0.033516 -0.120976 -0.026648
2.68258 5.63446 8.39551 0.058890 0.022030 -0.065933
0.26254 6.26723 7.65904 -0.009062 0.062709 -0.074005
9.00164 5.25341 15.90883 0.126004 -0.143868 0.046103
5.41966 9.63397 2.44706 0.011084 -0.014894 0.011522
5.59094 0.79048 10.34187 0.077653 -0.053972 0.239240
7.94797 1.90773 6.00750 -0.026492 0.025364 0.038476
7.64309 1.95357 13.02509 -0.000438 0.014473 0.021339
6.32127 2.31611 2.53522 -0.017020 0.023368 0.008131
6.40232 3.17232 9.60885 0.083005 -0.049702 0.193686
8.54868 4.34355 6.64167 -0.012461 -0.087262 -0.033443
8.97015 4.18018 13.72802 0.045621 0.020518 -0.061667
9.48451 3.21744 4.35364 0.052069 -0.032354 -0.000708
9.20524 3.18990 11.41077 1.123083 -0.319784 -1.764303
6.96219 3.95791 4.55639 -0.041922 0.013377 0.013505
6.86375 4.24887 12.05384 -0.011684 0.000706 -0.040544
7.37668 0.95853 8.42851 -0.087978 0.026458 0.078655
6.49477 0.97336 15.25558 0.213302 -0.090907 0.034875
4.93530 1.82047 7.91530 0.073768 0.017113 0.084477
3.83847 1.44277 15.51358 -0.278171 -0.128317 -0.011287
5.38295 4.77343 2.47535 -0.005862 -0.002733 -0.008148
5.71103 5.65066 10.26152 -0.188212 0.062105 -0.334910
8.03299 6.78748 5.88898 -0.032239 0.039393 0.003095
8.14497 7.00100 13.72040 0.152762 0.117602 -0.206776
6.36138 7.17899 2.51733 0.011549 0.018316 0.012257
6.30128 8.10329 9.62575 -0.002942 0.118632 -0.049037
8.65088 9.21306 6.59520 0.010587 -0.026600 0.017950
8.63839 9.53635 13.90548 -0.094148 0.049212 0.082643
9.58184 8.14126 4.28272 0.061504 -0.026784 0.015004
9.10970 8.08260 11.38462 -0.767526 0.363092 1.736911
7.06457 8.87128 4.48811 -0.055984 0.040873 -0.002330
6.74028 8.83806 12.16492 0.021363 -0.028446 -0.003974
7.54638 6.06967 8.42733 -0.022014 -0.008417 -0.004023
6.54025 5.65401 15.26925 0.182234 -0.107094 -0.532102
5.05150 6.64868 7.82851 0.006953 0.020973 -0.044572
4.17617 5.73327 15.92651 0.163732 -0.266899 -0.177057
5.42207 3.35636 16.22509 0.127798 -0.311480 -0.025762
5.28109 2.61656 13.66408 -0.049010 0.099321 -0.296252
8.07631 7.58513 16.36539 0.098703 0.135961 0.208180
1.18435 3.56337 15.76539 0.009434 0.033430 -0.008531
1.73505 6.28570 14.74731 0.167560 0.066379 0.351389
6.44035 4.92034 17.85342 -0.711131 0.566547 -0.128768
4.02181 6.33929 18.39250 -0.774114 0.463180 -0.023925
0.98784 1.10046 2.51593 0.003157 -0.015707 -0.013358
1.92887 2.91052 1.70251 0.007467 -0.015467 -0.004654
0.91756 5.97300 2.56970 0.009940 0.009547 -0.010891
2.02938 7.68826 1.66312 0.000541 -0.015519 0.005408
5.75480 0.82636 2.53414 0.003659 -0.014009 -0.028106
6.69750 2.58163 1.68004 0.000394 -0.011441 0.001846
5.75744 5.69562 2.54052 0.013615 0.016860 -0.011117
6.75099 7.43171 1.66419 0.004522 -0.019625 0.004494
5.99156 2.21800 13.11797 0.053375 -0.061427 -0.058232
0.78644 0.14016 14.50154 0.040624 0.041018 0.026680
7.49145 8.35367 16.28143 -0.047065 0.092340 0.013146
1.44975 2.62119 15.80501 -0.000619 -0.018447 -0.003012
1.16589 5.97807 15.47627 0.210294 -0.036470 0.133102
7.38868 5.15566 17.90789 -0.406812 0.220810 -0.240090
4.85861 5.95554 18.67251 0.551989 -0.120887 0.179908
4.00174 6.34699 17.39350 -0.199052 0.146982 1.008949
-----------------------------------------------------------------------------------
total drift: 0.048143 0.065899 0.047843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0606015389 eV
energy without entropy= -846.0721974562 energy(sigma->0) = -846.06446684
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.950 0.478 2.045
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.512 2.116
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.471 2.038
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 0.622 0.959 0.483 2.065
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.601 0.897 0.436 1.933
29 0.623 0.955 0.473 2.051
30 0.630 0.992 0.511 2.133
31 0.614 0.936 0.466 2.016
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
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 1.235 3.004 0.006 4.245
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 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
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 2.984 0.006 4.224
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 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
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 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
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 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.976 0.008 4.227
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 1.229 2.975 0.005 4.209
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 1.240 3.000 0.007 4.247
93 1.231 3.007 0.005 4.242
94 1.235 2.956 0.005 4.195
95 1.232 3.010 0.005 4.247
96 1.245 2.989 0.011 4.244
97 1.243 2.962 0.011 4.216
98 1.246 2.958 0.011 4.214
99 1.242 2.963 0.010 4.214
100 1.239 2.950 0.009 4.198
101 1.248 2.945 0.015 4.207
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 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.148 0.006 0.000 0.154
116 0.159 0.006 0.000 0.166
117 0.146 0.006 0.000 0.152
--------------------------------------------------
tot 108.10 239.32 16.10 363.52
total amount of memory used by VASP MPI-rank0 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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): 1062.820
User time (sec): 881.229
System time (sec): 181.591
Elapsed time (sec): 1063.371
Maximum memory used (kb): 941680.
Average memory used (kb): N/A
Minor page faults: 315463
Major page faults: 0
Voluntary context switches: 22175