iterations/neb0_image04_iter10_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 2025.06.30 22:32:54
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 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.347 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.328 0.592 0.617- 39 1.62 51 1.65 99 1.66 94 1.69
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 59 1.63 88 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.840 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 0.814 0.121 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 0.819 0.657 0.651- 92 1.63 97 1.63 82 1.66 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 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.213 0.649- 78 1.61 95 1.62 96 1.65 76 1.66
31 0.570 0.510 0.701- 92 1.67 95 1.68 100 1.78 94 1.79
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 0.357 0.438 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 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.071 0.638- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 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 0.377 0.687 0.563- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 0.520- 12 1.63 14 1.63
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.924 0.538 0.679- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 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 0.428 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 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.150 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 0.834 0.718 0.585- 28 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.672 0.579 0.651- 24 1.63 31 1.67
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.417 0.598 0.679- 10 1.69 31 1.79
95 0.567 0.339 0.694- 30 1.62 31 1.68
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.168 0.645 0.627- 114 0.98 10 1.66
100 0.670 0.498 0.764- 115 1.01 31 1.78
101 0.409 0.658 0.782- 117 1.02 116 1.09
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.227 0.560- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.120 0.613 0.661- 99 0.98
115 0.769 0.526 0.770- 100 1.01
116 0.495 0.608 0.804- 101 1.09
117 0.373 0.681 0.742- 101 1.02
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
0.303160740 0.088402140 0.608961840
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343263540 0.346874190 0.536355150
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.327594560 0.592168100 0.617477980
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343726390 0.839869560 0.538974070
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813767920 0.121371270 0.616712550
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836622650 0.352807410 0.535880440
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.819019290 0.657064150 0.651056550
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839561780 0.855696180 0.544615010
0.965274510 0.386800360 0.650691640
0.543154750 0.213088230 0.649254910
0.570126250 0.509658320 0.700805470
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301848170 0.186863930 0.552241390
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357194220 0.437641790 0.594794960
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196340240 0.406740640 0.513602650
0.265553040 0.071117070 0.356231120
0.151682680 0.071212510 0.637503760
0.012226590 0.145558030 0.336063180
0.896612130 0.230083820 0.658281870
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377175650 0.687224130 0.562838010
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375435290 0.944225040 0.591466990
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.184935120 0.864662590 0.519577510
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923883240 0.538355560 0.679005690
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.783978750 0.200440130 0.555996990
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920779780 0.428080960 0.585859080
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704091960 0.435815500 0.514531080
0.757023620 0.098367930 0.359767150
0.668206800 0.097654580 0.650922640
0.506479600 0.186823210 0.337860890
0.393192680 0.149958610 0.662297230
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834474890 0.718206940 0.585407660
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886381160 0.977814640 0.593565590
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691459280 0.906711000 0.519227090
0.774439330 0.622893030 0.359716800
0.671759450 0.578769530 0.650916120
0.518404930 0.682313640 0.334156250
0.416713570 0.597620050 0.679416350
0.566771150 0.338561360 0.693804240
0.541747460 0.268694400 0.582945890
0.828708490 0.778913170 0.698664500
0.121138570 0.366104010 0.673407410
0.167760320 0.645483280 0.626547310
0.670055350 0.497884670 0.764404070
0.409088690 0.658088560 0.782080760
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
0.614767530 0.227413700 0.559830050
0.081864230 0.014175350 0.619157120
0.767726640 0.857128170 0.694732260
0.148671260 0.269673210 0.674966660
0.120383360 0.612606790 0.660865170
0.769150170 0.525565940 0.770293980
0.495469930 0.608369400 0.803557950
0.373416410 0.680512650 0.742262030
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
0.30316074 0.08840214 0.60896184
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34326354 0.34687419 0.53635515
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32759456 0.59216810 0.61747798
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34372639 0.83986956 0.53897407
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81376792 0.12137127 0.61671255
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83662265 0.35280741 0.53588044
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81901929 0.65706415 0.65105655
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83956178 0.85569618 0.54461501
0.96527451 0.38680036 0.65069164
0.54315475 0.21308823 0.64925491
0.57012625 0.50965832 0.70080547
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30184817 0.18686393 0.55224139
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35719422 0.43764179 0.59479496
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19634024 0.40674064 0.51360265
0.26555304 0.07111707 0.35623112
0.15168268 0.07121251 0.63750376
0.01222659 0.14555803 0.33606318
0.89661213 0.23008382 0.65828187
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37717565 0.68722413 0.56283801
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37543529 0.94422504 0.59146699
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18493512 0.86466259 0.51957751
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92388324 0.53835556 0.67900569
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78397875 0.20044013 0.55599699
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92077978 0.42808096 0.58585908
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70409196 0.43581550 0.51453108
0.75702362 0.09836793 0.35976715
0.66820680 0.09765458 0.65092264
0.50647960 0.18682321 0.33786089
0.39319268 0.14995861 0.66229723
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83447489 0.71820694 0.58540766
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88638116 0.97781464 0.59356559
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69145928 0.90671100 0.51922709
0.77443933 0.62289303 0.35971680
0.67175945 0.57876953 0.65091612
0.51840493 0.68231364 0.33415625
0.41671357 0.59762005 0.67941635
0.56677115 0.33856136 0.69380424
0.54174746 0.26869440 0.58294589
0.82870849 0.77891317 0.69866450
0.12113857 0.36610401 0.67340741
0.16776032 0.64548328 0.62654731
0.67005535 0.49788467 0.76440407
0.40908869 0.65808856 0.78208076
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
0.61476753 0.22741370 0.55983005
0.08186423 0.01417535 0.61915712
0.76772664 0.85712817 0.69473226
0.14867126 0.26967321 0.67496666
0.12038336 0.61260679 0.66086517
0.76915017 0.52556594 0.77029398
0.49546993 0.60836940 0.80355795
0.37341641 0.68051265 0.74226203
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95409526 0.86141874 14.26656312
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34486978 3.38005311 12.56555682
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.19218622 5.77027546 14.46607652
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.34937994 8.18395775 12.62691204
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92961502 1.18268049 14.44814427
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15231882 3.43786830 12.55443547
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.98078605 6.40264334 15.25274452
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18095864 8.33817740 12.75906618
9.40594371 3.76910648 15.24419552
5.29267369 2.07639990 15.21053627
5.55549262 4.96627376 16.41824629
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94130516 1.82086193 12.93773457
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48061478 4.26452165 13.93466599
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91320213 3.96341095 12.03251853
2.58763380 0.69298749 8.34566869
1.47804457 0.69391749 14.93523409
0.11913981 1.41836402 7.87318064
8.73687551 2.24201037 15.42201700
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67532023 6.69653183 13.18598879
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65836161 9.20083094 13.85669937
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80206699 8.42554897 12.17249564
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00261393 5.24590885 15.90752802
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63933981 1.95315277 13.02571956
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97237283 4.17135786 13.72531905
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86089737 4.24672569 12.05426949
7.37668040 0.95852859 8.42850966
6.51122089 0.95157748 15.24960731
4.93529930 1.82046514 7.91529682
3.83139530 1.46124468 15.51608757
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13139036 6.99843825 13.71474333
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63718167 9.52813875 13.90586470
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73780049 8.83528213 12.16428611
7.54638465 6.06966901 8.42733008
6.54583904 5.63971551 15.24945457
5.05150353 6.64868245 7.82850569
4.06059037 5.82340101 15.91714883
5.52279945 3.29905023 16.25422372
5.27896061 2.61824422 13.65706977
8.07520071 7.58997918 16.36808833
1.18041299 3.56743463 15.77637331
1.63471024 6.28979563 14.67854988
6.52923375 4.85154755 17.90821394
3.98629110 6.41262552 18.32233778
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
5.99049154 2.21599187 13.11551927
0.79771125 0.13812915 14.50541488
7.48097405 8.35213117 16.27596507
1.44870033 2.62778205 15.81290292
1.17305398 5.96943660 15.48253773
7.49484538 5.12128270 18.04620087
4.82801755 5.92814611 18.82549851
3.63868899 6.63113303 17.38947731
--------------------------------------------------------------------------------------------------------
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 1356 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4224102E+04 (-0.2384905E+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 = 45926.29389164
-Hartree energ DENC = -76053.89355560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.94034497
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02695325
eigenvalues EBANDS = -1920.32540202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.10214866 eV
energy without entropy = 4224.07519541 energy(sigma->0) = 4224.09316424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4651839E+04 (-0.4556482E+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 = 45926.29389164
-Hartree energ DENC = -76053.89355560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.94034497
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00699874
eigenvalues EBANDS = -6572.14490195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.73730578 eV
energy without entropy = -427.74430452 energy(sigma->0) = -427.73963869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128796E+03 (-0.5105855E+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 = 45926.29389164
-Hartree energ DENC = -76053.89355560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.94034497
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01946752
eigenvalues EBANDS = -7085.03698139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.61691644 eV
energy without entropy = -940.63638396 energy(sigma->0) = -940.62340561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232972E+02 (-0.1228277E+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 = 45926.29389164
-Hartree energ DENC = -76053.89355560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.94034497
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01943463
eigenvalues EBANDS = -7097.36667097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.94663891 eV
energy without entropy = -952.96607355 energy(sigma->0) = -952.95311713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4016035E+00 (-0.4010584E+00)
number of electron 559.9999905 magnetization
augmentation part 51.8595951 magnetization
Broyden mixing:
rms(total) = 0.80963E+01 rms(broyden)= 0.80906E+01
rms(prec ) = 0.84096E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -76053.89355560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.94034497
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01928717
eigenvalues EBANDS = -7097.76812706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.34824246 eV
energy without entropy = -953.36752963 energy(sigma->0) = -953.35467151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081224E+03 (-0.4720374E+02)
number of electron 559.9999923 magnetization
augmentation part 42.1706364 magnetization
Broyden mixing:
rms(total) = 0.37470E+01 rms(broyden)= 0.37446E+01
rms(prec ) = 0.37796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1288
1.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77360.34750583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.73483920
PAW double counting = 45729.62082588 -45332.91315809
entropy T*S EENTRO = 0.01492443
eigenvalues EBANDS = -5743.34679422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.22580599 eV
energy without entropy = -845.24073042 energy(sigma->0) = -845.23078080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4364477E+00 (-0.1431453E+01)
number of electron 559.9999924 magnetization
augmentation part 41.5176946 magnetization
Broyden mixing:
rms(total) = 0.14589E+01 rms(broyden)= 0.14586E+01
rms(prec ) = 0.14869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
1.2739 1.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77564.62089709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.44911875
PAW double counting = 65043.12386636 -64645.99881968
entropy T*S EENTRO = 0.01299476
eigenvalues EBANDS = -5549.76668402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78935829 eV
energy without entropy = -844.80235305 energy(sigma->0) = -844.79368987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3169007E+00 (-0.9476194E-01)
number of electron 559.9999923 magnetization
augmentation part 41.7202683 magnetization
Broyden mixing:
rms(total) = 0.59770E+00 rms(broyden)= 0.59768E+00
rms(prec ) = 0.61488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
1.0852 1.0852 2.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77663.51088211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.37778372
PAW double counting = 74941.91240690 -74544.85179667
entropy T*S EENTRO = 0.01294802
eigenvalues EBANDS = -5454.42398003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47245754 eV
energy without entropy = -844.48540556 energy(sigma->0) = -844.47677355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3650641E-01 (-0.4174088E-01)
number of electron 559.9999924 magnetization
augmentation part 41.6478874 magnetization
Broyden mixing:
rms(total) = 0.87067E-01 rms(broyden)= 0.87023E-01
rms(prec ) = 0.97443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4790
2.5176 1.3419 1.0283 1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77790.19424516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.22567712
PAW double counting = 82774.91371180 -82378.40744008
entropy T*S EENTRO = 0.01283232
eigenvalues EBANDS = -5332.99754976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43595113 eV
energy without entropy = -844.44878345 energy(sigma->0) = -844.44022857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4317057E-02 (-0.6468062E-02)
number of electron 559.9999924 magnetization
augmentation part 41.6107810 magnetization
Broyden mixing:
rms(total) = 0.59401E-01 rms(broyden)= 0.59374E-01
rms(prec ) = 0.67938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
2.5554 1.6424 1.0190 1.0190 0.7019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77812.24426655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.69985210
PAW double counting = 82319.43241408 -81922.89236703
entropy T*S EENTRO = 0.01281426
eigenvalues EBANDS = -5311.45977768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44026819 eV
energy without entropy = -844.45308244 energy(sigma->0) = -844.44453961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1440501E-02 (-0.7067313E-03)
number of electron 559.9999924 magnetization
augmentation part 41.6210068 magnetization
Broyden mixing:
rms(total) = 0.31833E-01 rms(broyden)= 0.31829E-01
rms(prec ) = 0.41133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.5161 2.2717 1.0084 1.0084 1.0056 1.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77825.52959359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.85129122
PAW double counting = 82094.52998877 -81697.90817198
entropy T*S EENTRO = 0.01284613
eigenvalues EBANDS = -5298.40625087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43882768 eV
energy without entropy = -844.45167382 energy(sigma->0) = -844.44310973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.9906137E-03 (-0.5900726E-03)
number of electron 559.9999924 magnetization
augmentation part 41.6216536 magnetization
Broyden mixing:
rms(total) = 0.11267E-01 rms(broyden)= 0.11257E-01
rms(prec ) = 0.21007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
2.9693 2.5123 1.1510 1.1510 0.9143 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77843.42102138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.99623282
PAW double counting = 81778.77293739 -81382.08538713
entropy T*S EENTRO = 0.01293225
eigenvalues EBANDS = -5280.72459365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43783707 eV
energy without entropy = -844.45076932 energy(sigma->0) = -844.44214782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1570400E-02 (-0.3991369E-03)
number of electron 559.9999924 magnetization
augmentation part 41.6260732 magnetization
Broyden mixing:
rms(total) = 0.12756E-01 rms(broyden)= 0.12750E-01
rms(prec ) = 0.17227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
3.0776 2.5476 1.1522 1.1522 1.1649 1.1649 0.8821 0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77857.84326713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08120942
PAW double counting = 81684.55293003 -81287.82105014
entropy T*S EENTRO = 0.01295985
eigenvalues EBANDS = -5266.43325214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43940747 eV
energy without entropy = -844.45236732 energy(sigma->0) = -844.44372742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3420235E-02 (-0.2565023E-03)
number of electron 559.9999924 magnetization
augmentation part 41.6244178 magnetization
Broyden mixing:
rms(total) = 0.84584E-02 rms(broyden)= 0.84497E-02
rms(prec ) = 0.11587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5889
3.4349 2.4842 2.0892 1.1718 1.1718 0.8980 1.0382 1.0058 1.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77866.35777745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.11219721
PAW double counting = 81738.05504008 -81341.32739052
entropy T*S EENTRO = 0.01296878
eigenvalues EBANDS = -5257.94892845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44282771 eV
energy without entropy = -844.45579649 energy(sigma->0) = -844.44715063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4338626E-02 (-0.1100375E-03)
number of electron 559.9999924 magnetization
augmentation part 41.6236265 magnetization
Broyden mixing:
rms(total) = 0.36249E-02 rms(broyden)= 0.36187E-02
rms(prec ) = 0.54195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7299
4.8957 2.7918 2.4678 1.0769 1.0769 1.1092 1.1092 0.8846 0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77875.65619031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14433380
PAW double counting = 81815.51640773 -81418.79212758
entropy T*S EENTRO = 0.01302595
eigenvalues EBANDS = -5248.68367856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44716633 eV
energy without entropy = -844.46019228 energy(sigma->0) = -844.45150831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2171067E-02 (-0.4056784E-04)
number of electron 559.9999924 magnetization
augmentation part 41.6222984 magnetization
Broyden mixing:
rms(total) = 0.34795E-02 rms(broyden)= 0.34781E-02
rms(prec ) = 0.41132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7270
5.4321 2.7998 2.4695 1.0560 1.0560 1.2964 1.0118 1.0118 1.0664 0.9418
0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77880.29714265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15274788
PAW double counting = 81833.03370807 -81436.31457145
entropy T*S EENTRO = 0.01302127
eigenvalues EBANDS = -5244.04816317
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44933740 eV
energy without entropy = -844.46235867 energy(sigma->0) = -844.45367782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9311618E-03 (-0.1939253E-04)
number of electron 559.9999924 magnetization
augmentation part 41.6223693 magnetization
Broyden mixing:
rms(total) = 0.24953E-02 rms(broyden)= 0.24937E-02
rms(prec ) = 0.29442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7080
5.6377 2.8111 2.4317 1.4604 1.1889 1.1889 1.0327 1.0327 0.8894 0.8894
0.9666 0.9666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77881.35297577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15047578
PAW double counting = 81820.71271967 -81423.99361627
entropy T*S EENTRO = 0.01301443
eigenvalues EBANDS = -5242.99094903
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.45026856 eV
energy without entropy = -844.46328299 energy(sigma->0) = -844.45460670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.7211464E-03 (-0.2873227E-05)
number of electron 559.9999924 magnetization
augmentation part 41.6226147 magnetization
Broyden mixing:
rms(total) = 0.12197E-02 rms(broyden)= 0.12195E-02
rms(prec ) = 0.15788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8613
6.9666 3.1701 2.4880 2.4376 0.9659 0.9659 1.1675 1.1675 1.0480 1.0480
0.8581 0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77881.93503376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14596099
PAW double counting = 81809.04641743 -81412.32747328
entropy T*S EENTRO = 0.01301770
eigenvalues EBANDS = -5242.40494142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.45098971 eV
energy without entropy = -844.46400741 energy(sigma->0) = -844.45532894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.5000672E-03 (-0.3757554E-05)
number of electron 559.9999924 magnetization
augmentation part 41.6229090 magnetization
Broyden mixing:
rms(total) = 0.63564E-03 rms(broyden)= 0.63482E-03
rms(prec ) = 0.78785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8957
7.3774 3.4823 2.6147 2.4889 1.2697 1.2697 0.9763 0.9763 1.1703 1.0359
1.0359 1.0507 0.8957 0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77882.57851802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14376123
PAW double counting = 81806.24909565 -81409.53065114
entropy T*S EENTRO = 0.01301981
eigenvalues EBANDS = -5241.75925993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.45148977 eV
energy without entropy = -844.46450958 energy(sigma->0) = -844.45582971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.1366061E-03 (-0.2956892E-05)
number of electron 559.9999924 magnetization
augmentation part 41.6226319 magnetization
Broyden mixing:
rms(total) = 0.62899E-03 rms(broyden)= 0.62793E-03
rms(prec ) = 0.68779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8477
7.5886 3.5929 2.7894 2.4637 0.9645 0.9645 1.1953 1.1953 1.2962 1.0938
0.9719 0.9719 0.9521 0.8376 0.8376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77882.69403948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14620934
PAW double counting = 81806.80490627 -81410.08621788
entropy T*S EENTRO = 0.01302281
eigenvalues EBANDS = -5241.64657007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.45162638 eV
energy without entropy = -844.46464919 energy(sigma->0) = -844.45596732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2311989E-04 (-0.4477398E-06)
number of electron 559.9999924 magnetization
augmentation part 41.6228040 magnetization
Broyden mixing:
rms(total) = 0.60602E-03 rms(broyden)= 0.60598E-03
rms(prec ) = 0.64574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7964
7.5379 3.6621 2.7983 2.4295 1.5060 1.2220 1.2220 1.0158 1.0158 0.9574
0.9574 0.8601 0.9566 0.9566 0.8224 0.8224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77882.69967279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14547451
PAW double counting = 81806.43288325 -81409.71334237
entropy T*S EENTRO = 0.01302297
eigenvalues EBANDS = -5241.64107771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.45164950 eV
energy without entropy = -844.46467247 energy(sigma->0) = -844.45599049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1187704E-04 (-0.9954903E-07)
number of electron 559.9999924 magnetization
augmentation part 41.6228164 magnetization
Broyden mixing:
rms(total) = 0.42096E-03 rms(broyden)= 0.42093E-03
rms(prec ) = 0.45397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9024
7.8184 4.4914 2.9760 2.5099 2.1111 1.0541 1.0541 0.9797 0.9797 1.2496
1.2496 1.1292 1.0138 1.0138 0.9362 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77882.69725207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14600010
PAW double counting = 81807.55225519 -81410.83260386
entropy T*S EENTRO = 0.01302342
eigenvalues EBANDS = -5241.64414679
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.45166138 eV
energy without entropy = -844.46468479 energy(sigma->0) = -844.45600252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1907771E-04 (-0.2743098E-06)
number of electron 559.9999924 magnetization
augmentation part 41.6227776 magnetization
Broyden mixing:
rms(total) = 0.11836E-03 rms(broyden)= 0.11803E-03
rms(prec ) = 0.13568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8493
7.9084 4.5396 2.8905 2.5088 2.2442 1.0328 1.0328 0.9740 0.9740 1.3147
1.1480 1.1480 1.0197 1.0197 0.9518 0.8874 0.8874 0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77882.72636217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14684260
PAW double counting = 81807.86415791 -81411.14405752
entropy T*S EENTRO = 0.01302466
eigenvalues EBANDS = -5241.61634857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.45168045 eV
energy without entropy = -844.46470511 energy(sigma->0) = -844.45602201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1090615E-05 (-0.6414740E-07)
number of electron 559.9999924 magnetization
augmentation part 41.6227776 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.29389164
-Hartree energ DENC = -77882.73470931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14672801
PAW double counting = 81808.19763429 -81411.47755538
entropy T*S EENTRO = 0.01302480
eigenvalues EBANDS = -5241.60786659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.45168155 eV
energy without entropy = -844.46470634 energy(sigma->0) = -844.45602315
--------------------------------------------------------------------------------------------------------
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 -90.2676 2 -90.2782 3 -90.2073 4 -89.9665 5 -90.0237
6 -90.2170 7 -90.3506 8 -90.1556 9 -90.2227 10 -90.2155
11 -89.9405 12 -90.3748 13 -90.2049 14 -90.2490 15 -90.4126
16 -90.2581 17 -91.1266 18 -89.9804 19 -90.3326 20 -90.1876
21 -90.3836 22 -90.2016 23 -90.1534 24 -90.5074 25 -89.9604
26 -90.5174 27 -90.1826 28 -91.1280 29 -90.7324 30 -90.5134
31 -91.3020 32 -75.4620 33 -76.2559 34 -76.1386 35 -75.9987
36 -76.4765 37 -76.0808 38 -76.1319 39 -75.8064 40 -76.0655
41 -76.1951 42 -76.0738 43 -75.7176 44 -76.1647 45 -76.2880
46 -76.1658 47 -76.6492 48 -75.4905 49 -75.9483 50 -76.0916
51 -76.0354 52 -76.4487 53 -76.1794 54 -76.1468 55 -76.2081
56 -76.0540 57 -76.2680 58 -76.0544 59 -76.3238 60 -76.0948
61 -76.0511 62 -76.4182 63 -75.4913 64 -76.4530 65 -76.1206
66 -76.8565 67 -76.5266 68 -76.3795 69 -76.1035 70 -76.5189
71 -76.0758 72 -76.3047 73 -76.0594 74 -76.4689 75 -76.2383
76 -76.7639 77 -76.2589 78 -76.3671 79 -75.5178 80 -76.0571
81 -76.0787 82 -76.4340 83 -76.5139 84 -76.1945 85 -76.1455
86 -76.8698 87 -76.0532 88 -76.4693 89 -76.0425 90 -76.4187
91 -76.1481 92 -76.0477 93 -76.1604 94 -76.1541 95 -76.3254
96 -76.4404 97 -76.2518 98 -76.3160 99 -76.0266 100 -75.8052
101 -74.7692 102 -38.9500 103 -40.6907 104 -38.9875 105 -40.6506
106 -38.9627 107 -40.7339 108 -38.9937 109 -40.7204 110 -40.4272
111 -40.2850 112 -40.5288 113 -40.2061 114 -40.0027 115 -39.7495
116 -38.6047 117 -38.8416
E-fermi : -1.3565 XC(G=0): -6.1553 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8320 2.00000
3 -21.7919 2.00000
4 -21.6384 2.00000
5 -21.5981 2.00000
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250 -3.2278 2.00000
251 -3.2079 2.00000
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254 -3.1270 2.00000
255 -3.1128 2.00000
256 -3.0846 2.00000
257 -3.0665 2.00000
258 -3.0420 2.00000
259 -3.0357 2.00000
260 -3.0108 2.00000
261 -3.0041 2.00000
262 -2.9701 2.00000
263 -2.9603 2.00000
264 -2.9568 2.00000
265 -2.9103 2.00000
266 -2.8561 2.00000
267 -2.8377 2.00000
268 -2.8163 2.00000
269 -2.7806 2.00000
270 -2.7268 2.00000
271 -2.7162 2.00000
272 -2.6724 2.00000
273 -2.6367 2.00000
274 -2.5899 2.00000
275 -2.5786 2.00000
276 -2.5131 2.00000
277 -2.4504 2.00000
278 -2.4391 2.00000
279 -1.8297 2.00412
280 -1.5233 1.99644
281 2.3159 -0.00000
282 3.0341 -0.00000
283 3.1563 -0.00000
284 3.7036 -0.00000
285 4.2439 0.00000
286 4.3966 0.00000
287 4.4254 0.00000
288 4.4545 0.00000
289 4.6099 0.00000
290 4.6253 0.00000
291 4.7946 0.00000
292 4.8753 0.00000
293 5.1355 0.00000
294 5.1520 0.00000
295 5.2192 0.00000
296 5.2435 0.00000
297 5.3112 0.00000
298 5.3643 0.00000
299 5.4064 0.00000
300 5.4511 0.00000
301 5.5134 0.00000
302 5.5591 0.00000
303 5.6903 0.00000
304 5.7186 0.00000
305 5.7999 0.00000
306 5.8536 0.00000
307 5.9166 0.00000
308 5.9874 0.00000
309 5.9937 0.00000
310 6.0490 0.00000
311 6.1600 0.00000
312 6.2218 0.00000
313 6.2283 0.00000
314 6.2506 0.00000
315 6.2799 0.00000
316 6.3252 0.00000
317 6.3579 0.00000
318 6.3693 0.00000
319 6.4045 0.00000
320 6.4252 0.00000
321 6.5331 0.00000
322 6.5436 0.00000
323 6.5594 0.00000
324 6.6004 0.00000
325 6.6286 0.00000
326 6.6482 0.00000
327 6.6965 0.00000
328 6.7149 0.00000
329 6.7471 0.00000
330 6.8012 0.00000
331 6.8149 0.00000
332 6.8308 0.00000
333 6.8689 0.00000
334 6.8910 0.00000
335 6.9106 0.00000
336 6.9186 0.00000
337 6.9555 0.00000
338 6.9847 0.00000
339 7.0242 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8739 2.00000
3 -21.7561 2.00000
4 -21.6610 2.00000
5 -21.5536 2.00000
6 -21.5398 2.00000
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333 6.8946 0.00000
334 6.9419 0.00000
335 6.9508 0.00000
336 6.9763 0.00000
337 6.9956 0.00000
338 7.0119 0.00000
339 7.0437 0.00000
--------------------------------------------------------------------------------------------------------
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
19.205 26.800 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.800 37.403 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.987
-0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.358 -7.079 0.199 0.013 0.077 -0.081 -0.006 -0.034
-7.079 3.882 -0.118 -0.008 -0.043 0.047 0.004 0.020
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.013 -0.008 0.060 6.442 0.021 -0.016 -2.148 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.966
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-0.034 0.020 0.046 -0.009 -1.966 -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 57532.72656 57550.34120-69156.96222 -53.69282 336.02614 -114.41839
Hartree 67517.59217 67259.16382-56893.97542 13.31211 398.30800 -85.28643
E(xc) -2609.01768 -2607.50744 -2608.81084 0.61867 -0.23352 -0.17344
Local ************************118147.88920 51.59563 -758.80242 173.20372
n-local -798.74879 -793.87384 -782.41356 -11.28887 -5.62188 0.75367
augment 335.38958 331.54594 329.88125 0.79182 2.20922 1.45560
Kinetic 10523.27629 10465.53680 10434.04983 11.57643 34.08748 16.95083
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -28.6519629 -29.1825189 -46.7445534 12.9129839 5.9730218 -7.5144440
in kB -20.6363366 -21.0184651 -33.6673737 9.3004687 4.3020190 -5.4122155
external PRESSURE = -25.1073918 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
-----------------------------------------------------------------------------------------------
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0.830E+02 -.148E+03 -.698E+03 -.957E+02 0.170E+03 0.670E+03 0.134E+02 -.225E+02 0.282E+02 -.149E-04 0.265E-03 0.969E-03
-.477E+02 0.217E+02 -.901E+03 0.282E+02 -.385E+02 0.919E+03 0.187E+02 0.178E+02 -.189E+02 -.838E-04 -.999E-04 0.755E-03
0.910E+02 -.104E+03 -.767E+03 -.108E+03 0.113E+03 0.789E+03 0.185E+02 -.924E+01 -.196E+02 -.734E-03 0.308E-03 0.787E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.146E-04 -.768E-04 -.133E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.154E-06 -.407E-04 -.858E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.420E-05 -.198E-04 0.393E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.499E-05 0.915E-04 -.123E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.716E-05 -.668E-04 0.153E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.458E-04 -.514E-04 -.558E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.199E-04 -.304E-04 0.751E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.449E-04 0.956E-04 -.738E-04
-.318E+02 0.391E+02 -.272E+02 0.376E+02 -.422E+02 0.225E+02 -.565E+01 0.314E+01 0.454E+01 0.223E-04 -.381E-04 0.707E-05
0.456E+02 0.542E+02 -.957E+02 -.514E+02 -.588E+02 0.924E+02 0.576E+01 0.462E+01 0.338E+01 -.329E-04 -.562E-04 0.332E-04
0.479E+02 -.754E+02 -.146E+03 -.529E+02 0.821E+02 0.145E+03 0.501E+01 -.663E+01 0.532E+00 -.783E-04 0.224E-04 0.705E-04
-.253E+02 0.750E+02 -.162E+03 0.278E+02 -.829E+02 0.162E+03 -.242E+01 0.782E+01 -.427E+00 0.626E-05 0.754E-05 0.185E-03
0.274E+02 -.363E+01 -.199E+03 -.313E+02 0.121E+01 0.205E+03 0.396E+01 0.251E+01 -.655E+01 -.894E-07 0.163E-04 0.211E-03
-.833E+02 -.190E+02 -.155E+03 0.883E+02 0.207E+02 0.155E+03 -.682E+01 -.173E+01 -.124E+01 0.503E-04 0.762E-05 0.745E-04
-.376E+02 0.160E+02 -.150E+03 0.388E+02 -.165E+02 0.150E+03 -.387E+01 0.224E+01 -.284E+01 -.934E-04 0.174E-04 0.306E-04
0.461E+02 -.472E+02 -.855E+02 -.468E+02 0.477E+02 0.808E+02 0.274E+01 -.166E+01 0.601E+01 -.567E-04 0.436E-04 0.174E-03
-----------------------------------------------------------------------------------------------
-.118E+03 -.595E+02 0.823E+02 0.163E-12 -.142E-13 0.938E-12 0.118E+03 0.595E+02 -.822E+02 -.417E-03 0.184E-03 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 -0.002370 0.072185 0.107928
3.62532 1.19678 7.19420 -0.071778 -0.050558 -0.045925
2.95410 0.86142 14.26656 -0.154145 -0.072028 -0.149228
0.96230 3.86229 3.50492 -0.007542 -0.037053 0.005791
0.89405 3.71081 10.83523 -0.201456 0.473424 -0.647952
3.40850 3.60253 5.35461 -0.014053 0.016869 -0.052866
3.34487 3.38005 12.56556 0.083467 0.058000 0.036015
1.23929 6.13935 8.94711 -0.105109 -0.220375 0.238371
3.68274 6.07182 7.18273 -0.019598 0.000924 0.063228
3.19219 5.77028 14.46608 0.255793 -0.078796 -0.001501
1.08982 8.71998 3.43246 -0.003420 -0.008273 -0.011406
0.84398 8.52481 10.85858 0.244499 -0.127198 -0.094749
3.48793 8.48349 5.35145 -0.012773 -0.030978 -0.059663
3.34938 8.18396 12.62691 0.099638 -0.221252 0.016321
6.07189 1.67656 9.05853 0.020911 -0.041949 -0.178792
8.45604 0.95268 7.21879 0.076537 -0.025581 -0.075970
7.92962 1.18268 14.44814 0.133324 0.034749 -0.053928
5.79779 3.58460 3.47826 0.036807 -0.022864 0.013703
5.83046 4.12716 10.79817 -0.274197 0.855933 -0.178075
8.23616 3.37556 5.37470 0.017924 0.053926 -0.057029
8.15232 3.43787 12.55444 -0.028431 0.027633 -0.010513
6.14379 6.60354 9.02142 -0.064939 -0.079772 0.145486
8.51838 5.88055 7.14556 0.054286 0.024904 0.052006
7.98079 6.40264 15.25274 -0.278256 -0.229187 -0.059549
5.86898 8.46188 3.45629 0.037911 0.001933 0.029841
5.73321 9.00119 10.85066 0.334666 -0.655167 0.587070
8.33456 8.27454 5.30321 0.004162 0.003071 -0.081677
8.18096 8.33818 12.75907 0.041363 -0.033819 0.027729
9.40594 3.76911 15.24420 -0.131831 0.075464 0.072185
5.29267 2.07640 15.21054 0.067530 0.671183 0.413249
5.55549 4.96627 16.41825 1.382821 -0.020187 -0.135937
0.68013 0.15666 2.41968 -0.010068 -0.014350 0.008329
0.77674 0.28839 10.27115 -0.115679 0.020036 -0.089110
2.92021 2.35439 6.28671 0.004188 0.014436 0.021183
2.94131 1.82086 12.93773 -0.008656 -0.065835 0.002317
1.48725 2.62644 2.51923 0.007561 0.036401 -0.000403
1.50449 2.70336 9.72062 -0.019580 -0.160599 -0.085125
4.05737 4.77897 6.27447 0.021969 -0.079646 -0.022645
3.48061 4.26452 13.93467 0.002878 0.054106 0.141399
4.51547 3.01862 4.31122 0.036773 -0.020777 -0.003780
4.35234 3.66185 11.25916 -0.533911 -0.691384 1.249420
2.15280 4.25210 4.55288 -0.046255 0.021412 0.003837
1.91320 3.96341 12.03252 0.043312 0.014434 0.026530
2.58763 0.69299 8.34567 0.032313 -0.004134 -0.030741
1.47804 0.69392 14.93523 -0.087613 -0.029291 -0.027302
0.11914 1.41836 7.87318 -0.041285 0.026989 -0.040427
8.73688 2.24201 15.42202 0.000158 0.013091 -0.015154
0.47749 5.07869 2.56876 -0.005374 -0.011219 0.011823
0.67346 5.14452 10.10211 -0.263550 0.164810 -0.465500
2.98699 7.24018 6.28258 -0.015464 0.055143 -0.021409
3.67532 6.69653 13.18599 0.034894 0.031343 0.383884
1.59822 7.43957 2.49717 0.005401 -0.004823 0.007988
1.38621 7.59228 9.65365 -0.024364 0.124727 0.040335
4.09230 9.67716 6.28416 0.019027 -0.033947 0.008718
3.65836 9.20083 13.85670 0.012045 0.022371 0.017849
4.62673 7.89546 4.34654 0.019093 0.003356 0.015925
4.26854 8.48829 11.32903 0.201834 0.080099 -0.181359
2.25809 9.11915 4.50065 -0.025068 0.026039 0.015712
1.80207 8.42555 12.17250 0.044134 -0.008934 0.033229
2.68258 5.63446 8.39551 0.064533 0.022181 -0.079813
0.26254 6.26723 7.65904 -0.014090 0.063346 -0.087118
9.00261 5.24591 15.90753 0.178285 -0.089525 0.066045
5.41966 9.63397 2.44706 0.009971 -0.013193 0.001499
5.59094 0.79048 10.34187 0.077391 -0.042476 0.228583
7.94797 1.90773 6.00750 -0.027728 0.031351 0.025349
7.63934 1.95315 13.02572 0.020919 -0.058913 0.030150
6.32127 2.31611 2.53522 -0.017111 0.021488 -0.000629
6.40232 3.17232 9.60885 0.080474 -0.062324 0.175332
8.54868 4.34355 6.64167 -0.013512 -0.094001 -0.047268
8.97237 4.17136 13.72532 0.093573 0.030868 0.015591
9.48451 3.21744 4.35364 0.058723 -0.030492 -0.014092
9.20524 3.18990 11.41077 1.093365 -0.330957 -1.772599
6.96219 3.95791 4.55639 -0.049477 0.014443 -0.000656
6.86090 4.24673 12.05427 0.027869 -0.015306 -0.038262
7.37668 0.95853 8.42851 -0.083305 0.024092 0.066089
6.51122 0.95158 15.24961 0.013702 -0.215435 -0.028745
4.93530 1.82047 7.91530 0.065279 0.014696 0.071619
3.83140 1.46124 15.51609 -0.142525 -0.216541 -0.016938
5.38295 4.77343 2.47535 -0.007546 0.001787 -0.020846
5.71103 5.65066 10.26152 -0.187369 0.064058 -0.352805
8.03299 6.78748 5.88898 -0.033267 0.045891 -0.011036
8.13139 6.99844 13.71474 0.241738 0.123829 -0.139324
6.36138 7.17899 2.51733 0.011603 0.013894 0.001345
6.30128 8.10329 9.62575 -0.008897 0.115829 -0.062953
8.65088 9.21306 6.59520 0.009698 -0.032604 0.004228
8.63718 9.52814 13.90586 0.002859 0.087213 0.020626
9.58184 8.14126 4.28272 0.068505 -0.025362 0.001343
9.10970 8.08260 11.38462 -0.758390 0.360448 1.677519
7.06457 8.87128 4.48811 -0.063152 0.041240 -0.016172
6.73780 8.83528 12.16429 -0.005033 0.017671 -0.036555
7.54638 6.06967 8.42733 -0.014625 -0.009789 -0.020152
6.54584 5.63972 15.24945 -0.973004 -0.399498 0.555114
5.05150 6.64868 7.82851 -0.001682 0.020251 -0.060429
4.06059 5.82340 15.91715 1.097706 -1.129200 -0.324252
5.52280 3.29905 16.25422 -0.474145 1.024558 -0.239213
5.27896 2.61824 13.65707 -0.078741 -0.082439 -0.108331
8.07520 7.58998 16.36809 0.116829 0.099182 0.124086
1.18041 3.56743 15.77637 0.035346 0.051190 -0.029055
1.63471 6.28980 14.67855 0.711602 -0.248062 0.523492
6.52923 4.85155 17.90821 -0.803563 0.927919 -0.781954
3.98629 6.41263 18.32234 1.099268 -0.636988 2.708107
0.98784 1.10046 2.51593 0.002632 -0.016589 -0.011230
1.92887 2.91052 1.70251 0.006778 -0.015873 -0.000590
0.91756 5.97300 2.56970 0.008950 0.008375 -0.007823
2.02938 7.68826 1.66312 -0.000362 -0.014090 0.010324
5.75480 0.82636 2.53414 0.003704 -0.014364 -0.026058
6.69750 2.58163 1.68004 0.001071 -0.011970 0.004791
5.75744 5.69562 2.54052 0.013724 0.016252 -0.007660
6.75099 7.43171 1.66419 0.005540 -0.018424 0.009060
5.99049 2.21599 13.11552 0.091050 -0.032825 -0.140647
0.79771 0.13813 14.50541 -0.003615 0.016712 0.016236
7.48097 8.35213 16.27597 -0.009997 0.033375 0.001731
1.44870 2.62778 15.81290 0.041056 -0.078769 0.008262
1.17305 5.96944 15.48254 0.077106 0.088556 -0.117341
7.49485 5.12128 18.04620 -1.793653 0.021725 -0.842709
4.82802 5.92815 18.82550 -2.672574 1.753093 -3.094537
3.63869 6.63113 17.38948 1.996064 -1.218520 1.271585
-----------------------------------------------------------------------------------
total drift: 0.069922 0.063831 0.070337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.4516815455 eV
energy without entropy= -844.4647063448 energy(sigma->0) = -844.45602315
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.474 2.008
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.939 0.460 2.019
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.517 2.130
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.475 2.045
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.623 0.955 0.473 2.051
30 0.630 0.984 0.501 2.116
31 0.594 0.809 0.351 1.753
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.979 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
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 1.237 2.980 0.006 4.223
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.241
76 1.240 2.959 0.007 4.206
77 1.231 3.005 0.005 4.241
78 1.245 2.974 0.008 4.227
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.971 0.006 4.216
93 1.231 3.007 0.005 4.242
94 1.243 2.904 0.005 4.152
95 1.235 2.969 0.005 4.209
96 1.246 2.985 0.011 4.241
97 1.243 2.959 0.011 4.213
98 1.246 2.958 0.011 4.215
99 1.247 2.941 0.010 4.199
100 1.239 2.894 0.007 4.140
101 1.220 2.915 0.007 4.142
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.149 0.006 0.000 0.155
114 0.149 0.006 0.000 0.155
115 0.139 0.005 0.000 0.144
116 0.115 0.003 0.000 0.119
117 0.130 0.005 0.000 0.135
--------------------------------------------------
tot 108.02 238.96 15.97 362.94
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): 1051.948
User time (sec): 857.710
System time (sec): 194.238
Elapsed time (sec): 1052.067
Maximum memory used (kb): 943464.
Average memory used (kb): N/A
Minor page faults: 301408
Major page faults: 0
Voluntary context switches: 22783