iterations/neb0_image04_iter18_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 01:20:13
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 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 1.66 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.330 0.592 0.618- 39 1.62 99 1.65 51 1.65 94 1.71
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 0.839 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 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.657 0.651- 92 1.64 97 1.64 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 0.839 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.214 0.650- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.570 0.512 0.702- 92 1.66 95 1.67 94 1.72 100 1.76
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.438 0.595- 10 1.62 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 0.151 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 0.230 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 0.925 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 0.428 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 1.58 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.585- 28 1.64 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.669 0.578 0.651- 24 1.64 31 1.66
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.423 0.594 0.680- 10 1.71 31 1.72
95 0.563 0.342 0.694- 30 1.62 31 1.67
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.171 0.645 0.627- 114 0.98 10 1.65
100 0.670 0.497 0.764- 115 1.00 31 1.76
101 0.413 0.654 0.783- 117 0.92 116 0.94
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 0.082 0.014 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.120 0.613 0.660- 99 0.98
115 0.768 0.526 0.768- 100 1.00
116 0.491 0.612 0.798- 101 0.94
117 0.393 0.667 0.744- 101 0.92
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
0.302594150 0.088154070 0.608786660
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343335250 0.347248360 0.536454300
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.329760960 0.591991890 0.618104130
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343772080 0.839351710 0.539004920
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.814037930 0.121581620 0.616690440
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836289040 0.352870330 0.535834570
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.818343180 0.656531920 0.651077860
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839486270 0.855951210 0.544580100
0.965085930 0.386999320 0.650679980
0.542899910 0.214409640 0.649789970
0.570324870 0.512255070 0.701885130
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302257270 0.186787780 0.552195260
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356979750 0.438018500 0.595070260
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196183020 0.406763950 0.513704360
0.265553040 0.071117070 0.356231120
0.151234710 0.071532370 0.637439340
0.012226590 0.145558030 0.336063180
0.896411260 0.230467850 0.658261380
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377190260 0.687070390 0.563363340
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375252810 0.944076930 0.591468680
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.184885540 0.864843140 0.519661290
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925061590 0.538528380 0.679196030
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.783964470 0.200319980 0.555980130
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920582930 0.428415450 0.585835020
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.703945390 0.435922690 0.514496830
0.757023620 0.098367930 0.359767150
0.668258680 0.096825070 0.650927080
0.506479600 0.186823210 0.337860890
0.392548540 0.148655710 0.662324900
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834719670 0.718639130 0.585260900
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886370430 0.978100620 0.593563070
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691262650 0.906894550 0.519208210
0.774439330 0.622893030 0.359716800
0.669480650 0.578352430 0.651152860
0.518404930 0.682313640 0.334156250
0.422755300 0.593920980 0.679926950
0.563267800 0.341937600 0.693637500
0.541833520 0.269077660 0.582953040
0.829292120 0.779400300 0.698878970
0.121370320 0.366027020 0.673250150
0.170772660 0.644992290 0.627056690
0.670271550 0.496748610 0.764221690
0.412849730 0.654150860 0.782510550
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
0.615083740 0.227672100 0.559830940
0.081712550 0.014466200 0.619101810
0.767872220 0.857514640 0.694830450
0.148669850 0.269296050 0.674810840
0.119639440 0.613212360 0.660362970
0.768434150 0.525895550 0.768338020
0.490853610 0.611726980 0.798316700
0.393429380 0.666722350 0.744392120
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
0.30259415 0.08815407 0.60878666
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34333525 0.34724836 0.53645430
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32976096 0.59199189 0.61810413
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34377208 0.83935171 0.53900492
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81403793 0.12158162 0.61669044
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83628904 0.35287033 0.53583457
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81834318 0.65653192 0.65107786
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83948627 0.85595121 0.54458010
0.96508593 0.38699932 0.65067998
0.54289991 0.21440964 0.64978997
0.57032487 0.51225507 0.70188513
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30225727 0.18678778 0.55219526
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35697975 0.43801850 0.59507026
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19618302 0.40676395 0.51370436
0.26555304 0.07111707 0.35623112
0.15123471 0.07153237 0.63743934
0.01222659 0.14555803 0.33606318
0.89641126 0.23046785 0.65826138
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37719026 0.68707039 0.56336334
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37525281 0.94407693 0.59146868
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18488554 0.86484314 0.51966129
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92506159 0.53852838 0.67919603
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78396447 0.20031998 0.55598013
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92058293 0.42841545 0.58583502
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70394539 0.43592269 0.51449683
0.75702362 0.09836793 0.35976715
0.66825868 0.09682507 0.65092708
0.50647960 0.18682321 0.33786089
0.39254854 0.14865571 0.66232490
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83471967 0.71863913 0.58526090
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88637043 0.97810062 0.59356307
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69126265 0.90689455 0.51920821
0.77443933 0.62289303 0.35971680
0.66948065 0.57835243 0.65115286
0.51840493 0.68231364 0.33415625
0.42275530 0.59392098 0.67992695
0.56326780 0.34193760 0.69363750
0.54183352 0.26907766 0.58295304
0.82929212 0.77940030 0.69887897
0.12137032 0.36602702 0.67325015
0.17077266 0.64499229 0.62705669
0.67027155 0.49674861 0.76422169
0.41284973 0.65415086 0.78251055
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
0.61508374 0.22767210 0.55983094
0.08171255 0.01446620 0.61910181
0.76787222 0.85751464 0.69483045
0.14866985 0.26929605 0.67481084
0.11963944 0.61321236 0.66036297
0.76843415 0.52589555 0.76833802
0.49085361 0.61172698 0.79831670
0.39342938 0.66672235 0.74439212
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94857423 0.85900147 14.26245906
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34556854 3.38369914 12.56787968
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.21329632 5.76855841 14.48074576
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.34982515 8.17891165 12.62763478
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93224608 1.18473021 14.44762629
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.14906802 3.43848141 12.55336084
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.97419782 6.39745712 15.25324376
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18022285 8.34066249 12.75824832
9.40410613 3.77104521 15.24392235
5.29019045 2.08927614 15.22307148
5.55742804 4.99157732 16.44354022
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94529156 1.82011990 12.93665385
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47852492 4.26819243 13.94111563
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91167013 3.96363809 12.03490136
2.58763380 0.69298749 8.34566869
1.47367941 0.69703430 14.93372488
0.11913981 1.41836402 7.87318064
8.73491817 2.24575248 15.42153697
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67546259 6.69503374 13.19829605
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65658346 9.19938771 13.85673897
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80158387 8.42730831 12.17445841
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01409615 5.24759286 15.91198725
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63920066 1.95198199 13.02532457
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97045466 4.17461724 13.72475538
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.85946914 4.24777019 12.05346709
7.37668040 0.95852859 8.42850966
6.51172642 0.94349447 15.24971133
4.93529930 1.82046514 7.91529682
3.82511859 1.44854881 15.51673581
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13377557 7.00264965 13.71130508
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63707711 9.53092543 13.90580566
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73588447 8.83707070 12.16384380
7.54638465 6.06966901 8.42733008
6.52363369 5.63565115 15.25500084
5.05150353 6.64868245 7.82850569
4.11946292 5.78735608 15.92911101
5.48866169 3.33194939 16.25031739
5.27979921 2.62197882 13.65723728
8.08088779 7.59472593 16.37311287
1.18267124 3.56668441 15.77268907
1.66406345 6.28501127 14.69048348
6.53134047 4.84047742 17.90394120
4.02293988 6.37425531 18.33240676
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
5.99357279 2.21850980 13.11554012
0.79623324 0.14096328 14.50411909
7.48239263 8.35589706 16.27826544
1.44868659 2.62410689 15.80925242
1.16580499 5.97533746 15.47077235
7.48786826 5.12449453 18.00037726
4.78303465 5.96086345 18.70270819
3.83370178 6.49675593 17.43938038
--------------------------------------------------------------------------------------------------------
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) : 0.4229952E+04 (-0.2385838E+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 = 45926.08393322
-Hartree energ DENC = -76041.30601603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54086400
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02825482
eigenvalues EBANDS = -1927.45492998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.95202244 eV
energy without entropy = 4229.92376762 energy(sigma->0) = 4229.94260416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4658335E+04 (-0.4564160E+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 = 45926.08393322
-Hartree energ DENC = -76041.30601603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54086400
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00691654
eigenvalues EBANDS = -6585.76814122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.38252709 eV
energy without entropy = -428.38944363 energy(sigma->0) = -428.38483260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133439E+03 (-0.5110772E+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 = 45926.08393322
-Hartree energ DENC = -76041.30601603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54086400
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01413516
eigenvalues EBANDS = -7099.11924440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.72641164 eV
energy without entropy = -941.74054680 energy(sigma->0) = -941.73112336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230853E+02 (-0.1226115E+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 = 45926.08393322
-Hartree energ DENC = -76041.30601603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54086400
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01397823
eigenvalues EBANDS = -7111.42761340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.03493757 eV
energy without entropy = -954.04891580 energy(sigma->0) = -954.03959698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4052635E+00 (-0.4046901E+00)
number of electron 559.9999943 magnetization
augmentation part 51.9075661 magnetization
Broyden mixing:
rms(total) = 0.81012E+01 rms(broyden)= 0.80955E+01
rms(prec ) = 0.84147E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -76041.30601603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54086400
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01390840
eigenvalues EBANDS = -7111.83280708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.44020107 eV
energy without entropy = -954.45410948 energy(sigma->0) = -954.44483721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1084014E+03 (-0.4720641E+02)
number of electron 559.9999955 magnetization
augmentation part 42.2336580 magnetization
Broyden mixing:
rms(total) = 0.37551E+01 rms(broyden)= 0.37528E+01
rms(prec ) = 0.37877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
1.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77349.01440720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.47958491
PAW double counting = 45739.19389577 -45342.53359933
entropy T*S EENTRO = 0.02543662
eigenvalues EBANDS = -5755.99084924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03883426 eV
energy without entropy = -846.06427089 energy(sigma->0) = -846.04731314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4241829E+00 (-0.1446323E+01)
number of electron 559.9999956 magnetization
augmentation part 41.5597244 magnetization
Broyden mixing:
rms(total) = 0.14580E+01 rms(broyden)= 0.14578E+01
rms(prec ) = 0.14861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
1.2710 1.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77556.23540216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.39586190
PAW double counting = 65129.78749162 -64732.75017894
entropy T*S EENTRO = 0.02426145
eigenvalues EBANDS = -5559.63778940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61465132 eV
energy without entropy = -845.63891277 energy(sigma->0) = -845.62273847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3222091E+00 (-0.9496538E-01)
number of electron 559.9999955 magnetization
augmentation part 41.7697766 magnetization
Broyden mixing:
rms(total) = 0.60160E+00 rms(broyden)= 0.60158E+00
rms(prec ) = 0.61890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
1.0841 1.0841 2.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77654.54834730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.28187898
PAW double counting = 74907.78111042 -74510.79549278
entropy T*S EENTRO = 0.02667718
eigenvalues EBANDS = -5464.83937297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29244226 eV
energy without entropy = -845.31911944 energy(sigma->0) = -845.30133465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4263736E-01 (-0.4202932E-01)
number of electron 559.9999955 magnetization
augmentation part 41.6973271 magnetization
Broyden mixing:
rms(total) = 0.91888E-01 rms(broyden)= 0.91755E-01
rms(prec ) = 0.10421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
2.5140 1.2830 1.0238 1.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77783.02229657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.18869691
PAW double counting = 82744.25239331 -82347.83893430
entropy T*S EENTRO = 0.04072481
eigenvalues EBANDS = -5341.67149328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.24980489 eV
energy without entropy = -845.29052971 energy(sigma->0) = -845.26337983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.3110502E-01 (-0.7097500E-02)
number of electron 559.9999956 magnetization
augmentation part 41.6578522 magnetization
Broyden mixing:
rms(total) = 0.79714E-01 rms(broyden)= 0.79472E-01
rms(prec ) = 0.91128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
2.5363 1.4354 1.0112 1.0112 0.4956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77806.32741288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66457639
PAW double counting = 82360.29669717 -81963.85524882
entropy T*S EENTRO = 0.10204424
eigenvalues EBANDS = -5318.90046019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21869987 eV
energy without entropy = -845.32074411 energy(sigma->0) = -845.25271462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4516142E-02 (-0.3999979E-02)
number of electron 559.9999955 magnetization
augmentation part 41.6674186 magnetization
Broyden mixing:
rms(total) = 0.59753E-01 rms(broyden)= 0.59381E-01
rms(prec ) = 0.70852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
2.5594 1.7062 1.0093 1.0093 0.7288 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77816.62814521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.76365813
PAW double counting = 82229.24763270 -81832.75794426
entropy T*S EENTRO = 0.10619903
eigenvalues EBANDS = -5308.74668834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21418373 eV
energy without entropy = -845.32038277 energy(sigma->0) = -845.24958341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.6402132E-02 (-0.4916438E-02)
number of electron 559.9999954 magnetization
augmentation part 41.6680452 magnetization
Broyden mixing:
rms(total) = 0.12244E+00 rms(broyden)= 0.12163E+00
rms(prec ) = 0.13755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
2.5434 1.7497 1.0316 1.0316 0.5599 0.5599 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77830.39669169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87708848
PAW double counting = 82028.60842951 -81632.06267930
entropy T*S EENTRO = 0.11914225
eigenvalues EBANDS = -5295.16697932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.22058586 eV
energy without entropy = -845.33972811 energy(sigma->0) = -845.26029995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.1440079E-01 (-0.7110853E-02)
number of electron 559.9999955 magnetization
augmentation part 41.6661939 magnetization
Broyden mixing:
rms(total) = 0.34781E-01 rms(broyden)= 0.33245E-01
rms(prec ) = 0.45094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
2.5468 2.2550 1.0521 1.0521 0.8621 0.8621 0.4040 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77830.10891637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90141536
PAW double counting = 82001.56494249 -81605.02382493
entropy T*S EENTRO = 0.11014300
eigenvalues EBANDS = -5295.45104884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.20618508 eV
energy without entropy = -845.31632807 energy(sigma->0) = -845.24289941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1098109E-02 (-0.1905623E-02)
number of electron 559.9999955 magnetization
augmentation part 41.6677148 magnetization
Broyden mixing:
rms(total) = 0.38826E-01 rms(broyden)= 0.38658E-01
rms(prec ) = 0.48663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1138
2.5823 2.4171 1.0677 1.0677 0.9367 0.9367 0.4225 0.4225 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77847.11507606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01135656
PAW double counting = 81806.47599084 -81409.87904339
entropy T*S EENTRO = 0.12079078
eigenvalues EBANDS = -5278.62240613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.20728318 eV
energy without entropy = -845.32807396 energy(sigma->0) = -845.24754678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.1513203E-02 (-0.1053011E-02)
number of electron 559.9999954 magnetization
augmentation part 41.6701823 magnetization
Broyden mixing:
rms(total) = 0.19119E-01 rms(broyden)= 0.18739E-01
rms(prec ) = 0.25865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
2.6715 2.4458 1.1116 1.1116 0.8249 0.8249 0.8144 0.3981 0.3314 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77855.26980895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04538983
PAW double counting = 81766.79943832 -81370.18343990
entropy T*S EENTRO = 0.12307081
eigenvalues EBANDS = -5270.52152429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.20576998 eV
energy without entropy = -845.32884079 energy(sigma->0) = -845.24679358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.8446039E-03 (-0.3027113E-03)
number of electron 559.9999955 magnetization
augmentation part 41.6719493 magnetization
Broyden mixing:
rms(total) = 0.23188E-01 rms(broyden)= 0.23094E-01
rms(prec ) = 0.28574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0934
2.7664 2.4829 1.1412 1.1412 0.9709 0.9709 0.9299 0.6790 0.3875 0.3875
0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77861.65988474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06638892
PAW double counting = 81760.58376195 -81363.95540024
entropy T*S EENTRO = 0.12833897
eigenvalues EBANDS = -5264.17092366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.20661458 eV
energy without entropy = -845.33495355 energy(sigma->0) = -845.24939424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1069176E-02 (-0.2357733E-03)
number of electron 559.9999954 magnetization
augmentation part 41.6718154 magnetization
Broyden mixing:
rms(total) = 0.19602E-01 rms(broyden)= 0.19576E-01
rms(prec ) = 0.23871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
3.0289 2.6026 1.5281 1.5281 1.0912 1.0912 0.7624 0.7624 0.4610 0.4060
0.3491 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77869.55609308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09786644
PAW double counting = 81764.13485931 -81367.49947039
entropy T*S EENTRO = 0.13249535
eigenvalues EBANDS = -5256.31844561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.20768376 eV
energy without entropy = -845.34017912 energy(sigma->0) = -845.25184888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) :-0.2407052E-02 (-0.2532297E-03)
number of electron 559.9999955 magnetization
augmentation part 41.6696117 magnetization
Broyden mixing:
rms(total) = 0.89178E-02 rms(broyden)= 0.87422E-02
rms(prec ) = 0.11697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
3.4179 2.6054 2.2305 1.0602 1.0602 1.0279 1.0279 0.7739 0.7739 0.4215
0.4215 0.3301 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77877.87935640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13213708
PAW double counting = 81778.58364934 -81381.94599011
entropy T*S EENTRO = 0.13495125
eigenvalues EBANDS = -5248.03658619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21009081 eV
energy without entropy = -845.34504206 energy(sigma->0) = -845.25507456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1912044E-02 (-0.1547159E-03)
number of electron 559.9999955 magnetization
augmentation part 41.6701611 magnetization
Broyden mixing:
rms(total) = 0.66069E-02 rms(broyden)= 0.65850E-02
rms(prec ) = 0.82604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
3.2167 2.7403 2.3932 1.0231 1.0231 1.0699 1.0031 1.0031 0.6186 0.6186
0.4025 0.4025 0.3285 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77882.41400207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13862009
PAW double counting = 81793.67920371 -81397.03968587
entropy T*S EENTRO = 0.13696529
eigenvalues EBANDS = -5243.51420823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21200286 eV
energy without entropy = -845.34896815 energy(sigma->0) = -845.25765795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7423371E-03 (-0.3679590E-04)
number of electron 559.9999955 magnetization
augmentation part 41.6701477 magnetization
Broyden mixing:
rms(total) = 0.61165E-02 rms(broyden)= 0.60936E-02
rms(prec ) = 0.76337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
3.6586 2.7405 2.4415 1.0559 1.0559 1.0749 1.0381 1.0381 0.7307 0.6851
0.6851 0.4196 0.4196 0.3301 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77883.36295967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13671591
PAW double counting = 81804.18137739 -81407.54465847
entropy T*S EENTRO = 0.13666662
eigenvalues EBANDS = -5242.56099118
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21274519 eV
energy without entropy = -845.34941182 energy(sigma->0) = -845.25830073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1298230E-02 (-0.2310225E-04)
number of electron 559.9999955 magnetization
augmentation part 41.6698036 magnetization
Broyden mixing:
rms(total) = 0.37479E-02 rms(broyden)= 0.37185E-02
rms(prec ) = 0.48783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2121
4.3448 2.6923 2.4251 1.2302 1.2302 1.0426 1.0426 1.0247 1.0247 0.7559
0.7559 0.4944 0.4159 0.4159 0.3294 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77886.26887284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14319821
PAW double counting = 81813.56502189 -81416.92894701
entropy T*S EENTRO = 0.13747336
eigenvalues EBANDS = -5239.66302125
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21404342 eV
energy without entropy = -845.35151678 energy(sigma->0) = -845.25986788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) :-0.1124865E-02 (-0.1837635E-04)
number of electron 559.9999955 magnetization
augmentation part 41.6697506 magnetization
Broyden mixing:
rms(total) = 0.24167E-02 rms(broyden)= 0.24046E-02
rms(prec ) = 0.32569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
4.9738 2.7049 2.4241 1.5777 1.1332 1.1332 1.0601 1.0601 0.8530 0.8530
0.7156 0.7156 0.1694 0.4615 0.4165 0.4165 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77888.74973005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14840479
PAW double counting = 81817.17352244 -81420.53792870
entropy T*S EENTRO = 0.13815009
eigenvalues EBANDS = -5237.18869108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21516829 eV
energy without entropy = -845.35331838 energy(sigma->0) = -845.26121832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.6488319E-03 (-0.9788914E-05)
number of electron 559.9999955 magnetization
augmentation part 41.6696518 magnetization
Broyden mixing:
rms(total) = 0.15529E-02 rms(broyden)= 0.15468E-02
rms(prec ) = 0.20519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
5.8273 2.5710 2.5710 1.6025 1.6025 1.1329 1.1329 0.9676 0.9676 0.7971
0.7971 0.6979 0.6979 0.1694 0.3296 0.4164 0.4164 0.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77889.79245741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14938312
PAW double counting = 81818.78548775 -81422.15142214
entropy T*S EENTRO = 0.13817325
eigenvalues EBANDS = -5236.14608590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21581712 eV
energy without entropy = -845.35399037 energy(sigma->0) = -845.26187487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.5203528E-03 (-0.3932850E-05)
number of electron 559.9999955 magnetization
augmentation part 41.6696527 magnetization
Broyden mixing:
rms(total) = 0.16849E-02 rms(broyden)= 0.16809E-02
rms(prec ) = 0.20249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
6.2411 2.6853 2.3391 2.3391 1.4832 1.1389 1.1389 0.9904 0.9904 0.8294
0.8294 0.7184 0.7184 0.7286 0.1694 0.3296 0.4162 0.4162 0.4509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77890.90663200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15097891
PAW double counting = 81820.00711015 -81423.37355223
entropy T*S EENTRO = 0.13847736
eigenvalues EBANDS = -5235.03382388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21633747 eV
energy without entropy = -845.35481484 energy(sigma->0) = -845.26249659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2045451E-03 (-0.1872347E-05)
number of electron 559.9999955 magnetization
augmentation part 41.6696591 magnetization
Broyden mixing:
rms(total) = 0.83527E-03 rms(broyden)= 0.83203E-03
rms(prec ) = 0.10129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
6.5130 2.9604 2.4028 2.4028 1.3942 1.3942 1.0439 1.0439 1.0441 1.0441
0.8017 0.8017 0.7457 0.7457 0.1694 0.5838 0.3296 0.4163 0.4163 0.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77891.21537767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15103586
PAW double counting = 81818.37513869 -81421.74196838
entropy T*S EENTRO = 0.13843697
eigenvalues EBANDS = -5234.72491170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21654202 eV
energy without entropy = -845.35497899 energy(sigma->0) = -845.26268767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1159232E-03 (-0.7739569E-06)
number of electron 559.9999955 magnetization
augmentation part 41.6696103 magnetization
Broyden mixing:
rms(total) = 0.58534E-03 rms(broyden)= 0.57790E-03
rms(prec ) = 0.68612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
6.8822 3.0062 2.4758 2.4758 2.4823 1.2804 1.2804 1.0325 1.0325 1.0770
1.0770 0.7496 0.7496 0.7024 0.7024 0.1694 0.5946 0.3296 0.4162 0.4162
0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77891.35120752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15093941
PAW double counting = 81818.14232206 -81421.50954243
entropy T*S EENTRO = 0.13834401
eigenvalues EBANDS = -5234.58861769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21665794 eV
energy without entropy = -845.35500195 energy(sigma->0) = -845.26277261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7829576E-04 (-0.6066402E-06)
number of electron 559.9999955 magnetization
augmentation part 41.6696129 magnetization
Broyden mixing:
rms(total) = 0.59071E-03 rms(broyden)= 0.58551E-03
rms(prec ) = 0.68668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
7.5185 3.7238 2.5258 2.4615 2.4615 1.4875 1.0866 1.0866 1.1096 1.1096
0.9904 0.9904 0.7413 0.7413 0.1694 0.7696 0.6446 0.6446 0.3296 0.4162
0.4162 0.4475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77891.56390107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15122644
PAW double counting = 81818.09111940 -81421.45804085
entropy T*S EENTRO = 0.13840353
eigenvalues EBANDS = -5234.37664790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21673624 eV
energy without entropy = -845.35513977 energy(sigma->0) = -845.26287075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2601483E-04 (-0.2891393E-06)
number of electron 559.9999955 magnetization
augmentation part 41.6696155 magnetization
Broyden mixing:
rms(total) = 0.16786E-03 rms(broyden)= 0.16409E-03
rms(prec ) = 0.19500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
7.7149 3.5986 2.7520 2.3562 2.1431 1.8292 1.2626 1.2626 1.0282 1.0282
1.0604 1.0604 0.8711 0.7431 0.7431 0.1694 0.6768 0.6768 0.6075 0.3296
0.4162 0.4162 0.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77891.56239172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15122868
PAW double counting = 81817.60753446 -81420.97444948
entropy T*S EENTRO = 0.13831212
eigenvalues EBANDS = -5234.37810053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21676225 eV
energy without entropy = -845.35507437 energy(sigma->0) = -845.26286629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.4330861E-05 (-0.1499730E-06)
number of electron 559.9999955 magnetization
augmentation part 41.6696155 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.08393322
-Hartree energ DENC = -77891.58058657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15142358
PAW double counting = 81817.62012976 -81420.98700132
entropy T*S EENTRO = 0.13830409
eigenvalues EBANDS = -5234.36014034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.21676658 eV
energy without entropy = -845.35507067 energy(sigma->0) = -845.26286795
--------------------------------------------------------------------------------------------------------
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 -90.1604 2 -90.1719 3 -90.2077 4 -89.9380 5 -89.9918
6 -90.1460 7 -90.3721 8 -90.0696 9 -90.1129 10 -90.3505
11 -89.9350 12 -90.3219 13 -90.1439 14 -90.2674 15 -90.3066
16 -90.1279 17 -91.1126 18 -89.9405 19 -90.2715 20 -90.1078
21 -90.3822 22 -90.0881 23 -90.0316 24 -90.6489 25 -89.9400
26 -90.4505 27 -90.1192 28 -91.1098 29 -90.7707 30 -90.5448
31 -91.1808 32 -75.4907 33 -76.1774 34 -76.0391 35 -76.0696
36 -76.4687 37 -75.9937 38 -76.0263 39 -75.7663 40 -76.0228
41 -76.1607 42 -76.0386 43 -75.7407 44 -76.0373 45 -76.3267
46 -76.0053 47 -76.6864 48 -75.4727 49 -75.9244 50 -75.9894
51 -76.1056 52 -76.4443 53 -76.1054 54 -76.0507 55 -76.2123
56 -76.0283 57 -76.2371 58 -76.0342 59 -76.2968 60 -75.9726
61 -75.9206 62 -76.5230 63 -75.4772 64 -76.3687 65 -75.9950
66 -76.8476 67 -76.4988 68 -76.2940 69 -75.9764 70 -76.5429
71 -76.0379 72 -76.2775 73 -76.0301 74 -76.4476 75 -76.0926
76 -76.7133 77 -76.1384 78 -76.3071 79 -75.4727 80 -75.9649
81 -75.9651 82 -76.4614 83 -76.4959 84 -76.0940 85 -76.0196
86 -76.8614 87 -76.0472 88 -76.4266 89 -76.0421 90 -76.3831
91 -75.9994 92 -76.1074 93 -76.0262 94 -76.4194 95 -76.2144
96 -76.3801 97 -76.3093 98 -76.3253 99 -76.0741 100 -75.8903
101 -75.7918 102 -38.9620 103 -40.6847 104 -38.9722 105 -40.6508
106 -38.9433 107 -40.7114 108 -38.9568 109 -40.7071 110 -40.3452
111 -40.3333 112 -40.5538 113 -40.1906 114 -40.0978 115 -39.9154
116 -40.3667 117 -40.4871
E-fermi : -2.3303 XC(G=0): -6.1475 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3453 2.00000
2 -21.7729 2.00000
3 -21.7347 2.00000
4 -21.6217 2.00000
5 -21.5578 2.00000
6 -21.5099 2.00000
7 -21.4447 2.00000
8 -21.3646 2.00000
9 -21.3382 2.00000
10 -21.3237 2.00000
11 -21.3135 2.00000
12 -21.2979 2.00000
13 -21.2761 2.00000
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35 -20.2954 2.00000
36 -20.2263 2.00000
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45 -19.9512 2.00000
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55 -19.7250 2.00000
56 -19.7089 2.00000
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60 -19.6555 2.00000
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84 -9.9632 2.00000
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93 -9.3929 2.00000
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99 -8.7417 2.00000
100 -8.7324 2.00000
101 -8.6367 2.00000
102 -8.6102 2.00000
103 -8.5426 2.00000
104 -8.4443 2.00000
105 -8.4209 2.00000
106 -8.3648 2.00000
107 -8.2764 2.00000
108 -8.2401 2.00000
109 -8.1794 2.00000
110 -8.0560 2.00000
111 -8.0469 2.00000
112 -8.0224 2.00000
113 -7.9942 2.00000
114 -7.9647 2.00000
115 -7.9316 2.00000
116 -7.8975 2.00000
117 -7.8972 2.00000
118 -7.8506 2.00000
119 -7.8341 2.00000
120 -7.8256 2.00000
121 -7.7804 2.00000
122 -7.7473 2.00000
123 -7.7230 2.00000
124 -7.7100 2.00000
125 -7.6660 2.00000
126 -7.6348 2.00000
127 -7.5866 2.00000
128 -7.5660 2.00000
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130 -7.5046 2.00000
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132 -7.4482 2.00000
133 -7.4001 2.00000
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135 -7.3606 2.00000
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138 -7.2172 2.00000
139 -7.1244 2.00000
140 -7.0255 2.00000
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144 -5.9175 2.00000
145 -5.7646 2.00000
146 -5.7434 2.00000
147 -5.6675 2.00000
148 -5.6647 2.00000
149 -5.6255 2.00000
150 -5.5800 2.00000
151 -5.5302 2.00000
152 -5.4888 2.00000
153 -5.4451 2.00000
154 -5.4041 2.00000
155 -5.3958 2.00000
156 -5.3895 2.00000
157 -5.3689 2.00000
158 -5.3547 2.00000
159 -5.3229 2.00000
160 -5.2874 2.00000
161 -5.2803 2.00000
162 -5.2650 2.00000
163 -5.2306 2.00000
164 -5.1983 2.00000
165 -5.1591 2.00000
166 -5.1413 2.00000
167 -5.1261 2.00000
168 -5.0847 2.00000
169 -5.0011 2.00000
170 -4.9859 2.00000
171 -4.9710 2.00000
172 -4.9435 2.00000
173 -4.9345 2.00000
174 -4.9182 2.00000
175 -4.8849 2.00000
176 -4.8681 2.00000
177 -4.8486 2.00000
178 -4.8116 2.00000
179 -4.7715 2.00000
180 -4.7597 2.00000
181 -4.7440 2.00000
182 -4.7208 2.00000
183 -4.7083 2.00000
184 -4.6657 2.00000
185 -4.6429 2.00000
186 -4.6216 2.00000
187 -4.6047 2.00000
188 -4.6012 2.00000
189 -4.5916 2.00000
190 -4.5649 2.00000
191 -4.5470 2.00000
192 -4.5127 2.00000
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194 -4.4614 2.00000
195 -4.4409 2.00000
196 -4.4338 2.00000
197 -4.4176 2.00000
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199 -4.3529 2.00000
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201 -4.3062 2.00000
202 -4.2921 2.00000
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204 -4.2240 2.00000
205 -4.2108 2.00000
206 -4.1893 2.00000
207 -4.1743 2.00000
208 -4.1567 2.00000
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210 -4.1192 2.00000
211 -4.0967 2.00000
212 -4.0781 2.00000
213 -4.0651 2.00000
214 -4.0159 2.00000
215 -3.9952 2.00000
216 -3.9450 2.00000
217 -3.9276 2.00000
218 -3.9071 2.00000
219 -3.8553 2.00000
220 -3.8462 2.00000
221 -3.8328 2.00000
222 -3.8087 2.00000
223 -3.7849 2.00000
224 -3.7733 2.00000
225 -3.7424 2.00000
226 -3.7315 2.00000
227 -3.6853 2.00000
228 -3.6726 2.00000
229 -3.6590 2.00000
230 -3.6542 2.00000
231 -3.6300 2.00000
232 -3.6224 2.00000
233 -3.5775 2.00000
234 -3.5703 2.00000
235 -3.5488 2.00000
236 -3.5257 2.00000
237 -3.4585 2.00000
238 -3.4574 2.00000
239 -3.4381 2.00000
240 -3.4148 2.00000
241 -3.3899 2.00000
242 -3.3840 2.00000
243 -3.3553 2.00000
244 -3.3262 2.00000
245 -3.3081 2.00000
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247 -3.2832 2.00000
248 -3.2403 2.00000
249 -3.2166 2.00000
250 -3.2032 2.00000
251 -3.1860 2.00000
252 -3.1735 2.00000
253 -3.1629 2.00000
254 -3.1113 2.00000
255 -3.0853 2.00000
256 -3.0733 2.00000
257 -3.0369 2.00001
258 -3.0195 2.00001
259 -3.0069 2.00002
260 -2.9974 2.00003
261 -2.9829 2.00004
262 -2.9714 2.00006
263 -2.9517 2.00010
264 -2.9243 2.00022
265 -2.9087 2.00034
266 -2.9024 2.00040
267 -2.8635 2.00107
268 -2.7784 2.00681
269 -2.7403 2.01356
270 -2.7171 2.01969
271 -2.6836 2.03151
272 -2.6328 2.05417
273 -2.5962 2.06801
274 -2.5637 2.06980
275 -2.5392 2.05828
276 -2.5240 2.04312
277 -2.4824 1.95855
278 -2.4745 1.93391
279 -2.4410 1.79584
280 -2.4171 1.66329
281 2.3042 -0.00000
282 3.0583 0.00000
283 3.1622 0.00000
284 3.7364 0.00000
285 4.3778 0.00000
286 4.4248 0.00000
287 4.4351 0.00000
288 4.4550 0.00000
289 4.5818 0.00000
290 4.6507 0.00000
291 4.7620 0.00000
292 4.9105 0.00000
293 5.1521 0.00000
294 5.2225 0.00000
295 5.2921 0.00000
296 5.3380 0.00000
297 5.3773 0.00000
298 5.4058 0.00000
299 5.4188 0.00000
300 5.4624 0.00000
301 5.5789 0.00000
302 5.6430 0.00000
303 5.6580 0.00000
304 5.7196 0.00000
305 5.7960 0.00000
306 5.8441 0.00000
307 5.9260 0.00000
308 5.9989 0.00000
309 6.0266 0.00000
310 6.0645 0.00000
311 6.1840 0.00000
312 6.2235 0.00000
313 6.2557 0.00000
314 6.2723 0.00000
315 6.3284 0.00000
316 6.3369 0.00000
317 6.3959 0.00000
318 6.4178 0.00000
319 6.4475 0.00000
320 6.4807 0.00000
321 6.5756 0.00000
322 6.5810 0.00000
323 6.6071 0.00000
324 6.6166 0.00000
325 6.6843 0.00000
326 6.7048 0.00000
327 6.7262 0.00000
328 6.7569 0.00000
329 6.8116 0.00000
330 6.8242 0.00000
331 6.8415 0.00000
332 6.8584 0.00000
333 6.8991 0.00000
334 6.9383 0.00000
335 6.9539 0.00000
336 6.9720 0.00000
337 6.9980 0.00000
338 7.0189 0.00000
339 7.0700 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3277 2.00000
2 -21.8432 2.00000
3 -21.6687 2.00000
4 -21.5958 2.00000
5 -21.5392 2.00000
6 -21.5166 2.00000
7 -21.4853 2.00000
8 -21.4112 2.00000
9 -21.3517 2.00000
10 -21.2743 2.00000
11 -21.2701 2.00000
12 -21.2464 2.00000
13 -21.2143 2.00000
14 -21.2082 2.00000
15 -21.1784 2.00000
16 -21.1650 2.00000
17 -21.1024 2.00000
18 -21.0824 2.00000
19 -20.8973 2.00000
20 -20.8554 2.00000
21 -20.7880 2.00000
22 -20.7553 2.00000
23 -20.7533 2.00000
24 -20.7076 2.00000
25 -20.6136 2.00000
26 -20.5733 2.00000
27 -20.5456 2.00000
28 -20.5300 2.00000
29 -20.5044 2.00000
30 -20.4805 2.00000
31 -20.4250 2.00000
32 -20.3750 2.00000
33 -20.3322 2.00000
34 -20.2812 2.00000
35 -20.2304 2.00000
36 -20.1977 2.00000
37 -20.1762 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 57510.25799 57492.57046-69076.93293 -63.49836 346.34250 -116.82488
Hartree 67504.60634 67227.89580-56840.93337 10.32230 408.30067 -85.74355
E(xc) -2610.06007 -2608.57457 -2609.83064 0.66244 -0.18663 -0.25016
Local ************************118019.24853 63.62588 -780.90337 176.63203
n-local -801.57868 -796.12957 -785.56129 -10.91816 -5.71049 0.58169
augment 335.55854 331.94194 329.96144 0.63627 2.32224 1.43688
Kinetic 10528.34782 10472.36429 10438.11040 8.90139 33.62773 19.18257
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.9596329 -27.5969590 -42.3406684 9.7317772 3.7926454 -4.9854087
in kB -17.2567252 -19.8764789 -30.4955123 7.0092311 2.7316211 -3.5906989
external PRESSURE = -22.5429055 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.161E+02 0.109E+02 0.119E+02 -.521E-03 -.316E-03 0.665E-03
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-.739E+02 -.104E+03 -.495E+03 0.833E+02 0.128E+03 0.489E+03 -.934E+01 -.238E+02 0.603E+01 -.332E-03 -.161E-03 -.367E-03
0.323E-01 0.701E+02 0.696E+03 0.385E+00 -.869E+02 -.700E+03 -.334E+00 0.168E+02 0.347E+01 0.196E-04 -.300E-03 0.610E-03
0.769E+01 0.621E+02 -.128E+03 -.119E+02 -.780E+02 0.114E+03 0.524E+01 0.156E+02 0.123E+02 -.636E-03 -.406E-03 -.764E-03
0.548E+01 -.823E+02 0.643E+03 -.829E+01 0.102E+03 -.638E+03 0.275E+01 -.197E+02 -.506E+01 -.343E-03 -.415E-03 0.736E-03
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0.161E+02 0.209E+03 -.903E+03 -.221E+02 -.233E+03 0.919E+03 0.586E+01 0.243E+02 -.152E+02 -.138E-03 0.180E-03 -.499E-03
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.779E+02 -.299E+03 -.336E+01 -.163E+02 0.900E+01 0.332E-03 -.294E-03 -.280E-03
0.742E+02 0.114E+03 -.999E+03 -.871E+02 -.116E+03 0.103E+04 0.131E+02 0.153E+01 -.300E+02 0.794E-04 0.146E-03 -.116E-03
0.706E+02 -.469E+02 0.905E+03 -.927E+02 0.410E+02 -.929E+03 0.221E+02 0.590E+01 0.239E+02 0.108E-04 -.364E-03 0.114E-02
0.463E+02 -.588E+02 -.111E+03 -.574E+02 0.710E+02 0.126E+03 0.109E+02 -.122E+02 -.153E+02 0.624E-04 0.713E-05 -.767E-03
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 -.626E-03 0.241E-03 0.282E-03
-.191E+02 0.623E+01 -.493E+03 0.203E+02 -.218E+02 0.483E+03 -.104E+01 0.155E+02 0.107E+02 -.433E-03 0.682E-04 -.536E-03
-.553E+02 0.821E+02 0.856E+03 0.509E+02 -.111E+03 -.840E+03 0.442E+01 0.289E+02 -.166E+02 -.109E-03 0.204E-03 0.788E-03
-.600E+02 -.361E+02 0.808E+02 0.751E+02 0.481E+02 -.939E+02 -.151E+02 -.119E+02 0.130E+02 -.314E-03 0.761E-03 -.798E-03
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0.454E+01 0.490E+02 0.702E+03 -.460E+01 -.641E+02 -.705E+03 0.150E+00 0.151E+02 0.367E+01 0.742E-04 0.299E-03 0.626E-03
0.445E+02 0.635E+02 -.179E+03 -.580E+02 -.775E+02 0.163E+03 0.128E+02 0.144E+02 0.173E+02 -.689E-03 0.478E-03 -.702E-03
0.114E+01 -.921E+02 0.655E+03 -.332E+01 0.113E+03 -.651E+03 0.210E+01 -.205E+02 -.410E+01 -.382E-03 0.511E-03 0.946E-03
0.266E+02 0.171E+02 -.389E+03 -.369E+02 -.107E+02 0.402E+03 0.104E+02 -.641E+01 -.125E+02 -.298E-03 0.190E-03 -.114E-02
-.360E+02 0.228E+02 0.127E+03 0.458E+02 -.302E+02 -.113E+03 -.977E+01 0.741E+01 -.144E+02 -.978E-03 0.771E-04 -.177E-03
0.427E+02 -.912E+02 -.633E+03 -.543E+02 0.885E+02 0.611E+03 0.116E+02 0.274E+01 0.228E+02 -.171E-04 0.133E-04 -.271E-03
-.231E+02 -.527E+02 0.302E+03 0.288E+02 0.658E+02 -.313E+03 -.567E+01 -.131E+02 0.113E+02 0.200E-03 0.420E-03 -.262E-03
0.851E+02 -.137E+03 -.832E+03 -.931E+02 0.149E+03 0.844E+03 0.818E+01 -.127E+02 -.125E+02 -.498E-04 0.305E-04 0.402E-03
0.193E+02 0.948E+02 -.943E+03 -.148E+02 -.997E+02 0.962E+03 -.490E+01 0.532E+01 -.189E+02 -.263E-03 -.758E-04 0.282E-03
0.599E+01 -.127E+01 -.492E+03 -.274E+02 0.254E+02 0.485E+03 0.214E+02 -.243E+02 0.708E+01 0.131E-03 -.190E-03 -.795E-03
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0.852E+02 -.150E+03 -.703E+03 -.968E+02 0.172E+03 0.675E+03 0.122E+02 -.224E+02 0.281E+02 0.663E-04 -.367E-04 0.128E-03
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0.115E+03 -.116E+03 -.781E+03 -.143E+03 0.131E+03 0.809E+03 0.268E+02 -.133E+02 -.239E+02 -.299E-03 -.235E-03 0.852E-03
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-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.653E-04 -.164E-03 0.954E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.242E-05 0.455E-04 -.286E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.248E-05 -.130E-04 0.119E-03
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.974E-06 -.270E-04 0.602E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.553E-04 -.157E-03 0.153E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.619E-05 0.482E-04 0.664E-04
-.316E+02 0.391E+02 -.276E+02 0.372E+02 -.422E+02 0.231E+02 -.561E+01 0.312E+01 0.450E+01 -.193E-04 -.547E-05 -.181E-03
0.456E+02 0.546E+02 -.955E+02 -.515E+02 -.593E+02 0.921E+02 0.579E+01 0.467E+01 0.341E+01 0.736E-04 0.732E-04 -.518E-04
0.477E+02 -.750E+02 -.145E+03 -.526E+02 0.815E+02 0.145E+03 0.499E+01 -.656E+01 0.553E+00 -.106E-04 -.893E-04 -.842E-05
-.248E+02 0.748E+02 -.162E+03 0.272E+02 -.825E+02 0.162E+03 -.238E+01 0.776E+01 -.422E+00 0.297E-04 0.594E-04 0.372E-04
0.302E+02 -.451E+01 -.197E+03 -.345E+02 0.205E+01 0.204E+03 0.435E+01 0.247E+01 -.648E+01 0.245E-04 -.341E-04 0.357E-04
-.851E+02 -.204E+02 -.154E+03 0.907E+02 0.224E+02 0.154E+03 -.709E+01 -.190E+01 -.972E+00 0.584E-04 -.337E-04 0.122E-03
-.533E+02 0.218E+02 -.157E+03 0.622E+02 -.264E+02 0.161E+03 -.731E+01 0.398E+01 -.418E+01 0.418E-04 -.116E-03 0.179E-03
0.397E+02 -.436E+02 -.716E+02 -.421E+02 0.451E+02 0.591E+02 0.259E+01 -.157E+01 0.954E+01 -.552E-04 -.282E-04 -.324E-04
-----------------------------------------------------------------------------------------------
-.126E+03 -.592E+02 0.753E+02 0.185E-12 -.476E-12 0.130E-11 0.126E+03 0.592E+02 -.752E+02 -.115E-02 -.213E-03 -.953E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 -0.028775 0.068177 0.003334
3.62532 1.19678 7.19420 -0.076991 -0.047123 0.000851
2.94857 0.85900 14.26246 0.002002 -0.076568 -0.013462
0.96230 3.86229 3.50492 -0.016868 -0.025663 0.056568
0.89405 3.71081 10.83523 -0.195546 0.423431 -0.750129
3.40850 3.60253 5.35461 0.002969 0.018296 0.052230
3.34557 3.38370 12.56788 0.177585 0.123255 0.099782
1.23929 6.13935 8.94711 -0.083111 -0.189658 0.105750
3.68274 6.07182 7.18273 -0.003199 0.005060 0.104217
3.21330 5.76856 14.48075 0.238374 -0.237756 0.009206
1.08982 8.71998 3.43246 0.017139 -0.033385 0.045747
0.84398 8.52481 10.85858 0.252599 -0.106199 -0.157229
3.48793 8.48349 5.35145 -0.005823 -0.043560 0.067813
3.34983 8.17891 12.62763 0.074417 -0.094557 -0.044168
6.07189 1.67656 9.05853 0.054562 -0.075794 -0.253393
8.45604 0.95268 7.21879 0.099865 -0.005647 -0.037507
7.93225 1.18473 14.44763 -0.060341 -0.016558 -0.022834
5.79779 3.58460 3.47826 0.014289 -0.002778 0.022930
5.83046 4.12716 10.79817 -0.288510 0.881753 -0.306153
8.23616 3.37556 5.37470 0.024538 0.026572 0.090611
8.14907 3.43848 12.55336 0.040593 0.001764 -0.055751
6.14379 6.60354 9.02142 -0.036468 -0.097103 0.071627
8.51838 5.88055 7.14556 0.042087 0.028345 0.086677
7.97420 6.39746 15.25324 -0.390790 -0.103969 -0.076342
5.86898 8.46188 3.45629 0.009747 -0.005336 0.039032
5.73321 9.00119 10.85066 0.348393 -0.634640 0.468563
8.33456 8.27454 5.30321 0.006223 -0.026615 0.103631
8.18022 8.34066 12.75825 0.035209 0.055036 -0.082554
9.40411 3.77105 15.24392 0.029478 -0.032688 0.019717
5.29019 2.08928 15.22307 -0.046872 0.527083 0.252806
5.55743 4.99158 16.44354 1.920200 -1.168047 -0.622879
0.68013 0.15666 2.41968 -0.012630 -0.014534 -0.015240
0.77674 0.28839 10.27115 -0.112756 -0.005019 -0.043925
2.92021 2.35439 6.28671 0.003446 0.032116 -0.011419
2.94529 1.82012 12.93665 -0.043863 0.018587 -0.057631
1.48725 2.62644 2.51923 0.005971 0.016996 -0.021391
1.50449 2.70336 9.72062 -0.023295 -0.115742 -0.016059
4.05737 4.77897 6.27447 0.014925 -0.103554 -0.057827
3.47852 4.26819 13.94112 0.060691 -0.083678 0.055413
4.51547 3.01862 4.31122 0.054638 -0.021664 -0.035080
4.35234 3.66185 11.25916 -0.599102 -0.687152 1.314630
2.15280 4.25210 4.55288 -0.068582 0.019140 -0.040271
1.91167 3.96364 12.03490 0.037040 -0.017803 0.064049
2.58763 0.69299 8.34567 0.041159 -0.003255 -0.024046
1.47368 0.69703 14.93372 -0.059692 0.001689 -0.020873
0.11914 1.41836 7.87318 -0.033472 0.024722 -0.024096
8.73492 2.24575 15.42154 0.011816 0.034112 0.026418
0.47749 5.07869 2.56876 0.004563 -0.012888 -0.005173
0.67346 5.14452 10.10211 -0.264627 0.141563 -0.396313
2.98699 7.24018 6.28258 -0.018204 0.082725 -0.062714
3.67546 6.69503 13.19830 0.190512 0.096055 0.370554
1.59822 7.43957 2.49717 0.001450 0.001260 -0.007059
1.38621 7.59228 9.65365 -0.024892 0.132963 0.096574
4.09230 9.67716 6.28416 0.017494 -0.055071 -0.030603
3.65658 9.19939 13.85674 -0.008913 -0.017157 -0.020506
4.62673 7.89546 4.34654 0.047718 0.012107 -0.026009
4.26854 8.48829 11.32903 0.126098 0.015871 -0.085254
2.25809 9.11915 4.50065 -0.058435 0.026213 -0.034732
1.80158 8.42731 12.17446 0.101579 -0.060756 0.057502
2.68258 5.63446 8.39551 0.049587 0.023504 -0.059207
0.26254 6.26723 7.65904 0.001624 0.052586 -0.062428
9.01410 5.24759 15.91199 -0.081410 0.087251 -0.007442
5.41966 9.63397 2.44706 0.022568 -0.016985 -0.006504
5.59094 0.79048 10.34187 0.063697 -0.056243 0.264136
7.94797 1.90773 6.00750 -0.027488 0.056587 -0.018535
7.63920 1.95198 13.02532 0.043471 0.009784 0.013064
6.32127 2.31611 2.53522 -0.015918 0.005381 -0.012447
6.40232 3.17232 9.60885 0.072879 -0.040674 0.220366
8.54868 4.34355 6.64167 -0.022536 -0.108775 -0.086532
8.97045 4.17462 13.72476 0.058562 0.037980 0.057961
9.48451 3.21744 4.35364 0.082527 -0.018994 -0.069299
9.20524 3.18990 11.41077 1.052201 -0.313905 -1.695716
6.96219 3.95791 4.55639 -0.061680 0.018666 -0.040275
6.85947 4.24777 12.05347 0.067289 -0.011924 0.024090
7.37668 0.95853 8.42851 -0.113380 0.030173 0.088027
6.51173 0.94349 15.24971 -0.147130 0.116426 0.012693
4.93530 1.82047 7.91530 0.059734 0.021096 0.073757
3.82512 1.44855 15.51674 0.173603 -0.018215 -0.025440
5.38295 4.77343 2.47535 0.008230 0.001682 -0.023855
5.71103 5.65066 10.26152 -0.198917 0.039981 -0.311031
8.03299 6.78748 5.88898 -0.024520 0.080345 -0.065895
8.13378 7.00265 13.71131 0.162753 -0.098923 0.175044
6.36138 7.17899 2.51733 0.013152 0.016197 -0.005999
6.30128 8.10329 9.62575 -0.020592 0.138197 -0.018124
8.65088 9.21306 6.59520 -0.000792 -0.062539 -0.052479
8.63708 9.53093 13.90581 0.042407 0.039945 0.010073
9.58184 8.14126 4.28272 0.088776 -0.003946 -0.062689
9.10970 8.08260 11.38462 -0.776521 0.367715 1.709519
7.06457 8.87128 4.48811 -0.076116 0.048095 -0.060364
6.73588 8.83707 12.16384 0.065616 -0.003901 0.039459
7.54638 6.06967 8.42733 -0.028785 -0.006786 -0.001979
6.52363 5.63565 15.25500 0.021363 0.082942 0.351755
5.05150 6.64868 7.82851 -0.013144 0.022224 -0.062981
4.11946 5.78736 15.92911 0.208113 -0.554852 -0.311125
5.48866 3.33195 16.25032 -0.408077 0.485258 -0.283004
5.27980 2.62198 13.65724 -0.036310 -0.166722 0.033402
8.08089 7.59473 16.37311 -0.005200 -0.096492 -0.062718
1.18267 3.56668 15.77269 -0.020040 -0.030368 -0.033045
1.66406 6.28501 14.69048 0.652327 -0.073183 0.500497
6.53134 4.84048 17.90394 -1.053486 1.083018 -0.845474
4.02294 6.37426 18.33241 -1.749372 0.900399 4.307745
0.98784 1.10046 2.51593 0.000539 0.004975 -0.000381
1.92887 2.91052 1.70251 0.009039 -0.013099 0.004972
0.91756 5.97300 2.56970 0.002735 0.005135 0.002024
2.02938 7.68826 1.66312 0.003007 -0.015219 0.015950
5.75480 0.82636 2.53414 0.001886 -0.005638 -0.018159
6.69750 2.58163 1.68004 0.000258 -0.007695 0.011407
5.75744 5.69562 2.54052 0.006982 0.004535 -0.000366
6.75099 7.43171 1.66419 0.005891 -0.017342 0.014281
5.99357 2.21851 13.11554 0.000074 -0.027513 -0.054619
0.79623 0.14096 14.50412 -0.090579 -0.039153 -0.023503
7.48239 8.35590 16.27827 0.047529 -0.020812 -0.013799
1.44869 2.62411 15.80925 0.011613 0.013551 -0.004244
1.16580 5.97534 15.47077 0.045707 0.003217 0.053412
7.48787 5.12449 18.00038 -1.482707 0.111484 -0.622647
4.78303 5.96086 18.70271 1.574452 -0.662715 -0.171209
3.83370 6.49676 17.43938 0.186900 -0.008695 -3.017730
-----------------------------------------------------------------------------------
total drift: 0.044446 0.052842 0.055600
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.2167665823 eV
energy without entropy= -845.3550706718 energy(sigma->0) = -845.26286795
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.127
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.924 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.937 0.462 2.017
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.623 0.985 0.515 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.617 0.934 0.458 2.009
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.601 0.899 0.439 1.939
29 0.623 0.955 0.473 2.051
30 0.626 0.967 0.485 2.077
31 0.599 0.848 0.385 1.832
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.236 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.235 3.004 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.992 0.006 4.232
45 1.240 2.971 0.010 4.221
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.988 0.006 4.228
51 1.237 2.981 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 2.987 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.234 2.994 0.005 4.233
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.948 0.006 4.195
63 1.239 2.971 0.009 4.219
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
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 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.951 0.007 4.198
77 1.231 3.005 0.005 4.241
78 1.245 2.970 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.971 0.005 4.205
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 3.000 0.005 4.237
86 1.234 2.950 0.005 4.189
87 1.229 3.008 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.241 2.968 0.006 4.215
93 1.230 3.008 0.005 4.243
94 1.237 2.932 0.005 4.174
95 1.232 2.976 0.005 4.213
96 1.246 2.980 0.011 4.237
97 1.244 2.952 0.011 4.206
98 1.246 2.956 0.011 4.213
99 1.246 2.949 0.010 4.206
100 1.239 2.905 0.008 4.152
101 1.234 3.018 0.014 4.266
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 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.142 0.005 0.000 0.147
116 0.159 0.007 0.001 0.166
117 0.164 0.008 0.001 0.173
--------------------------------------------------
tot 108.10 239.09 15.97 363.16
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): 1091.407
User time (sec): 875.307
System time (sec): 216.100
Elapsed time (sec): 1092.414
Maximum memory used (kb): 946192.
Average memory used (kb): N/A
Minor page faults: 341766
Major page faults: 0
Voluntary context switches: 26574