./iterations/neb0_image04_iter7_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 21:32:33
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 1.65
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 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 0.344 0.347 0.537- 39 1.62 43 1.64 35 1.66 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.326 0.592 0.617- 39 1.63 51 1.65 99 1.65 94 1.67
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 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- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.651- 92 1.63 97 1.63 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.855 0.545- 90 1.64 82 1.65 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 0.544 0.215 0.650- 95 1.60 78 1.61 96 1.64 76 1.67
31 0.579 0.505 0.700- 92 1.59 95 1.63 100 1.70 94 1.96
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 0.301 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 0.437 0.595- 7 1.62 10 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.071 0.638- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.563- 14 1.61 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 0.376 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 0.864 0.520- 12 1.63 14 1.63
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.923 0.538 0.679- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 17 1.64 21 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.428 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.515- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.151 0.662- 30 1.61 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.718 0.586- 28 1.65 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 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 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.578 0.652- 31 1.59 24 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.410 0.600 0.678- 10 1.67 31 1.96
95 0.569 0.339 0.694- 30 1.60 31 1.63
96 0.541 0.268 0.583- 110 0.98 30 1.64
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.167 0.645 0.627- 114 0.98 10 1.65
100 0.667 0.501 0.762- 115 1.00 31 1.70
101 0.406 0.661 0.783- 117 1.18 116 1.24
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.227 0.560- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.121 0.612 0.661- 99 0.98
115 0.765 0.525 0.771- 100 1.00
116 0.502 0.605 0.808- 101 1.24
117 0.355 0.692 0.739- 101 1.18
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
0.303389370 0.088369890 0.608886950
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343634010 0.347022550 0.536578980
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.325669240 0.592165120 0.616624800
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344079730 0.839443050 0.539034990
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813816470 0.121154820 0.616616350
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836825600 0.352861380 0.535929660
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.817489590 0.656586880 0.650932280
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839635350 0.855454300 0.544677050
0.965220510 0.386715630 0.650845640
0.543589030 0.215360620 0.649654060
0.579271200 0.505051110 0.700147290
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301397610 0.186800230 0.552301970
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357475260 0.437160460 0.594625510
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196580950 0.406757390 0.513545200
0.265553040 0.071117070 0.356231120
0.151754050 0.070807170 0.637527800
0.012226590 0.145558030 0.336063180
0.896901510 0.229776550 0.658288210
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377435320 0.688071490 0.562735410
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375551750 0.944383540 0.591483180
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185070120 0.864425780 0.519523430
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923277290 0.538259110 0.678795200
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784050570 0.200388070 0.556062410
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921261140 0.427890960 0.585962310
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704281970 0.435658960 0.514506350
0.757023620 0.098367930 0.359767150
0.667906380 0.098055010 0.650903180
0.506479600 0.186823210 0.337860890
0.394130450 0.150872410 0.662282640
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834953610 0.717816110 0.585615390
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886433350 0.977889100 0.593598220
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691654580 0.906603690 0.519204910
0.774439330 0.622893030 0.359716800
0.670689560 0.577528250 0.652470020
0.518404930 0.682313640 0.334156250
0.410409440 0.600481010 0.678451170
0.568644780 0.338550920 0.693642150
0.541377440 0.267902620 0.582984390
0.828600540 0.778537360 0.698551490
0.120772700 0.366313950 0.673473120
0.166716600 0.645433690 0.626758370
0.667448640 0.500778500 0.762490090
0.405524820 0.661094220 0.782988480
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
0.614664660 0.227104570 0.559683690
0.081876330 0.013929470 0.619211540
0.767574090 0.856869800 0.694622250
0.148741210 0.269840680 0.675104440
0.121156660 0.612256420 0.661190930
0.765112010 0.525269730 0.771151880
0.502114900 0.604613010 0.808381060
0.355492090 0.692167490 0.739006620
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
0.30338937 0.08836989 0.60888695
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34363401 0.34702255 0.53657898
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32566924 0.59216512 0.61662480
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34407973 0.83944305 0.53903499
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81381647 0.12115482 0.61661635
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83682560 0.35286138 0.53592966
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81748959 0.65658688 0.65093228
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83963535 0.85545430 0.54467705
0.96522051 0.38671563 0.65084564
0.54358903 0.21536062 0.64965406
0.57927120 0.50505111 0.70014729
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30139761 0.18680023 0.55230197
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35747526 0.43716046 0.59462551
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19658095 0.40675739 0.51354520
0.26555304 0.07111707 0.35623112
0.15175405 0.07080717 0.63752780
0.01222659 0.14555803 0.33606318
0.89690151 0.22977655 0.65828821
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37743532 0.68807149 0.56273541
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37555175 0.94438354 0.59148318
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18507012 0.86442578 0.51952343
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92327729 0.53825911 0.67879520
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78405057 0.20038807 0.55606241
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92126114 0.42789096 0.58596231
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70428197 0.43565896 0.51450635
0.75702362 0.09836793 0.35976715
0.66790638 0.09805501 0.65090318
0.50647960 0.18682321 0.33786089
0.39413045 0.15087241 0.66228264
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83495361 0.71781611 0.58561539
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88643335 0.97788910 0.59359822
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69165458 0.90660369 0.51920491
0.77443933 0.62289303 0.35971680
0.67068956 0.57752825 0.65247002
0.51840493 0.68231364 0.33415625
0.41040944 0.60048101 0.67845117
0.56864478 0.33855092 0.69364215
0.54137744 0.26790262 0.58298439
0.82860054 0.77853736 0.69855149
0.12077270 0.36631395 0.67347312
0.16671660 0.64543369 0.62675837
0.66744864 0.50077850 0.76249009
0.40552482 0.66109422 0.78298848
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
0.61466466 0.22710457 0.55968369
0.08187633 0.01392947 0.61921154
0.76757409 0.85686980 0.69462225
0.14874121 0.26984068 0.67510444
0.12115666 0.61225642 0.66119093
0.76511201 0.52526973 0.77115188
0.50211490 0.60461301 0.80838106
0.35549209 0.69216749 0.73900662
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95632311 0.86110449 14.26480862
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34847976 3.38149877 12.57080064
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.17342529 5.77024642 14.44608849
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35282299 8.17980170 12.62833925
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93008810 1.18057134 14.44589053
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15429643 3.43839420 12.55558858
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.96588016 6.39799267 15.24983316
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18167553 8.33582044 12.76051963
9.40541752 3.76828085 15.24780338
5.29690546 2.09854280 15.21988743
5.64460394 4.92137963 16.40282666
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93691476 1.82024122 12.93915382
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48335333 4.25983141 13.93069617
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91554768 3.96357417 12.03117261
2.58763380 0.69298749 8.34566869
1.47874002 0.68996772 14.93579729
0.11913981 1.41836402 7.87318064
8.73969532 2.23901623 15.42216553
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67785054 6.70478878 13.18358511
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65949643 9.20237542 13.85707867
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80338247 8.42324142 12.17122867
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
8.99670936 5.24496901 15.90259673
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64003965 1.95264548 13.02725220
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97706335 4.16950644 13.72773749
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86274889 4.24520032 12.05369013
7.37668040 0.95852859 8.42850966
6.50829350 0.95547940 15.24915141
4.93529930 1.82046514 7.91529682
3.84053323 1.47014904 15.51574576
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13605516 6.99462988 13.71960996
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63769022 9.52886431 13.90662915
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73970356 8.83423647 12.16376649
7.54638465 6.06966901 8.42733008
6.53541369 5.62762008 15.28585884
5.05150353 6.64868245 7.82850569
3.99916091 5.85127912 15.89453691
5.54105670 3.29894850 16.25042632
5.27535502 2.61052886 13.65797173
8.07414881 7.58631717 16.36544077
1.17684784 3.56948035 15.77791274
1.62453990 6.28931241 14.68349453
6.50383313 4.87974595 17.86337383
3.95156361 6.44191363 18.34360355
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
5.98948914 2.21297960 13.11209039
0.79782916 0.13573321 14.50668981
7.47948756 8.34961353 16.27338779
1.44938195 2.62941393 15.81613079
1.18058927 5.96602248 15.49016953
7.45549626 5.11839634 18.06629948
4.89276826 5.89154265 18.93849279
3.46402868 6.74470152 17.31321061
--------------------------------------------------------------------------------------------------------
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 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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) : 0.4222962E+04 (-0.2384671E+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 = 45939.19238406
-Hartree energ DENC = -76068.45897136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.67835404
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02557720
eigenvalues EBANDS = -1919.53482944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.96243091 eV
energy without entropy = 4222.93685372 energy(sigma->0) = 4222.95390518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4649405E+04 (-0.4553399E+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 = 45939.19238406
-Hartree energ DENC = -76068.45897136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.67835404
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01225056
eigenvalues EBANDS = -6568.92635222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.44241851 eV
energy without entropy = -426.45466907 energy(sigma->0) = -426.44650203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126861E+03 (-0.5103478E+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 = 45939.19238406
-Hartree energ DENC = -76068.45897136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.67835404
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01822801
eigenvalues EBANDS = -7081.61840969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.12849852 eV
energy without entropy = -939.14672653 energy(sigma->0) = -939.13457452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233102E+02 (-0.1228401E+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 = 45939.19238406
-Hartree energ DENC = -76068.45897136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.67835404
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01797255
eigenvalues EBANDS = -7093.94917726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.45952156 eV
energy without entropy = -951.47749410 energy(sigma->0) = -951.46551241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4011954E+00 (-0.4006553E+00)
number of electron 559.9999908 magnetization
augmentation part 51.8439794 magnetization
Broyden mixing:
rms(total) = 0.81148E+01 rms(broyden)= 0.81092E+01
rms(prec ) = 0.84282E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -76068.45897136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.67835404
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01783879
eigenvalues EBANDS = -7094.35023895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.86071700 eV
energy without entropy = -951.87855579 energy(sigma->0) = -951.86666326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082700E+03 (-0.4730195E+02)
number of electron 559.9999922 magnetization
augmentation part 42.1388851 magnetization
Broyden mixing:
rms(total) = 0.37579E+01 rms(broyden)= 0.37555E+01
rms(prec ) = 0.37907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1288
1.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77375.88921319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.48179116
PAW double counting = 45813.89460866 -45417.21546409
entropy T*S EENTRO = 0.01474048
eigenvalues EBANDS = -5738.78671541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.59069734 eV
energy without entropy = -843.60543782 energy(sigma->0) = -843.59561083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.4939840E+00 (-0.1437556E+01)
number of electron 559.9999923 magnetization
augmentation part 41.5007073 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.2751 1.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77578.82216409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.08298311
PAW double counting = 65214.01337792 -64816.90707761
entropy T*S EENTRO = 0.01631063
eigenvalues EBANDS = -5546.38969832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.09671331 eV
energy without entropy = -843.11302393 energy(sigma->0) = -843.10215018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3327936E+00 (-0.9578576E-01)
number of electron 559.9999922 magnetization
augmentation part 41.6929171 magnetization
Broyden mixing:
rms(total) = 0.59569E+00 rms(broyden)= 0.59567E+00
rms(prec ) = 0.61300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0850 1.0850 2.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77678.93543929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.07374029
PAW double counting = 75259.29631319 -74862.27654028
entropy T*S EENTRO = 0.01603702
eigenvalues EBANDS = -5449.84758568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.76391969 eV
energy without entropy = -842.77995671 energy(sigma->0) = -842.76926537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3852798E-01 (-0.4070212E-01)
number of electron 559.9999922 magnetization
augmentation part 41.6284197 magnetization
Broyden mixing:
rms(total) = 0.86427E-01 rms(broyden)= 0.86383E-01
rms(prec ) = 0.97364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
2.5173 1.0353 1.0353 1.3987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77803.62771725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.80182468
PAW double counting = 83061.77864121 -82665.29084588
entropy T*S EENTRO = 0.01640178
eigenvalues EBANDS = -5330.31325131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.72539172 eV
energy without entropy = -842.74179350 energy(sigma->0) = -842.73085898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4736969E-02 (-0.7089177E-02)
number of electron 559.9999923 magnetization
augmentation part 41.5849343 magnetization
Broyden mixing:
rms(total) = 0.58910E-01 rms(broyden)= 0.58881E-01
rms(prec ) = 0.67683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
2.5505 1.6711 1.0274 1.0274 0.6514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77827.73312106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.35652506
PAW double counting = 82615.48180483 -82218.96857393
entropy T*S EENTRO = 0.01642067
eigenvalues EBANDS = -5306.79273931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.73012869 eV
energy without entropy = -842.74654936 energy(sigma->0) = -842.73560224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1221735E-02 (-0.6763050E-03)
number of electron 559.9999923 magnetization
augmentation part 41.5971108 magnetization
Broyden mixing:
rms(total) = 0.33106E-01 rms(broyden)= 0.33103E-01
rms(prec ) = 0.42547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
2.5046 2.2683 1.0196 1.0196 1.0166 1.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77839.70912179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.47731165
PAW double counting = 82407.37835981 -82010.78473310
entropy T*S EENTRO = 0.01652456
eigenvalues EBANDS = -5295.01680314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.72890695 eV
energy without entropy = -842.74543151 energy(sigma->0) = -842.73441514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3011948E-03 (-0.7419296E-03)
number of electron 559.9999923 magnetization
augmentation part 41.5979004 magnetization
Broyden mixing:
rms(total) = 0.11852E-01 rms(broyden)= 0.11839E-01
rms(prec ) = 0.21434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
2.9666 2.5162 1.1461 1.1461 0.8912 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77857.90649427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.62242909
PAW double counting = 82094.05372898 -81697.39428220
entropy T*S EENTRO = 0.01673919
eigenvalues EBANDS = -5277.03028159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.72860576 eV
energy without entropy = -842.74534494 energy(sigma->0) = -842.73418548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1972639E-02 (-0.4243930E-03)
number of electron 559.9999923 magnetization
augmentation part 41.6030930 magnetization
Broyden mixing:
rms(total) = 0.13655E-01 rms(broyden)= 0.13649E-01
rms(prec ) = 0.18027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
3.1244 2.5407 1.1810 1.1810 1.1475 1.1475 0.8834 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77871.63985533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.69791483
PAW double counting = 82000.08897404 -81603.38192528
entropy T*S EENTRO = 0.01688247
eigenvalues EBANDS = -5263.42212418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.73057839 eV
energy without entropy = -842.74746086 energy(sigma->0) = -842.73620588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3645488E-02 (-0.3096892E-03)
number of electron 559.9999923 magnetization
augmentation part 41.6018315 magnetization
Broyden mixing:
rms(total) = 0.91964E-02 rms(broyden)= 0.91864E-02
rms(prec ) = 0.12196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
3.5021 2.4729 2.1528 1.1479 1.1479 0.8773 1.0497 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77880.03476936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.72805371
PAW double counting = 82057.46132381 -81660.75567767
entropy T*S EENTRO = 0.01697785
eigenvalues EBANDS = -5255.05968729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.73422388 eV
energy without entropy = -842.75120173 energy(sigma->0) = -842.73988317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4437683E-02 (-0.1264260E-03)
number of electron 559.9999923 magnetization
augmentation part 41.6005843 magnetization
Broyden mixing:
rms(total) = 0.39292E-02 rms(broyden)= 0.39210E-02
rms(prec ) = 0.56872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
4.7532 2.7532 2.4716 1.0833 1.0833 1.0929 1.0929 0.9281 0.9281 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77888.86842343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75737011
PAW double counting = 82140.16352290 -81743.46347536
entropy T*S EENTRO = 0.01714743
eigenvalues EBANDS = -5246.25435828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.73866157 eV
energy without entropy = -842.75580900 energy(sigma->0) = -842.74437738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2216930E-02 (-0.4141801E-04)
number of electron 559.9999923 magnetization
augmentation part 41.5990853 magnetization
Broyden mixing:
rms(total) = 0.35834E-02 rms(broyden)= 0.35815E-02
rms(prec ) = 0.42793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7141
5.3518 2.8158 2.4531 1.0270 1.0270 1.2679 1.0164 1.0164 1.0720 0.9754
0.8323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77893.20045125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.76580072
PAW double counting = 82157.42089575 -81760.72565330
entropy T*S EENTRO = 0.01718256
eigenvalues EBANDS = -5241.92820804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.74087850 eV
energy without entropy = -842.75806106 energy(sigma->0) = -842.74660602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1000267E-02 (-0.1946239E-04)
number of electron 559.9999923 magnetization
augmentation part 41.5989731 magnetization
Broyden mixing:
rms(total) = 0.24959E-02 rms(broyden)= 0.24941E-02
rms(prec ) = 0.29708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7007
5.6681 2.8033 2.4667 1.2208 1.2208 1.0101 1.0101 1.2541 1.0495 1.0495
0.8275 0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77894.40375040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.76314875
PAW double counting = 82145.99255235 -81749.29794712
entropy T*S EENTRO = 0.01719645
eigenvalues EBANDS = -5240.72263385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.74187876 eV
energy without entropy = -842.75907521 energy(sigma->0) = -842.74761091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.6652211E-03 (-0.2575678E-05)
number of electron 559.9999923 magnetization
augmentation part 41.5992751 magnetization
Broyden mixing:
rms(total) = 0.14259E-02 rms(broyden)= 0.14256E-02
rms(prec ) = 0.18162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8403
6.7613 3.0935 2.4784 2.4784 0.9639 0.9639 1.1949 1.1949 1.0475 1.0475
0.9375 0.9375 0.8241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77894.99426553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75975130
PAW double counting = 82138.99711664 -81742.30267222
entropy T*S EENTRO = 0.01720404
eigenvalues EBANDS = -5240.12923327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.74254398 eV
energy without entropy = -842.75974803 energy(sigma->0) = -842.74827866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.6292340E-03 (-0.4268803E-05)
number of electron 559.9999923 magnetization
augmentation part 41.5996808 magnetization
Broyden mixing:
rms(total) = 0.75306E-03 rms(broyden)= 0.75235E-03
rms(prec ) = 0.91329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8338
7.1010 3.3260 2.5850 2.3921 0.9833 0.9833 1.2009 1.2009 1.1430 1.0382
1.0382 1.0166 0.8325 0.8325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77895.68364249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75610411
PAW double counting = 82130.12885761 -81733.43475320
entropy T*S EENTRO = 0.01721350
eigenvalues EBANDS = -5239.43650781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.74317322 eV
energy without entropy = -842.76038671 energy(sigma->0) = -842.74891105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1115668E-03 (-0.3023765E-05)
number of electron 559.9999923 magnetization
augmentation part 41.5994645 magnetization
Broyden mixing:
rms(total) = 0.57527E-03 rms(broyden)= 0.57401E-03
rms(prec ) = 0.66453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8026
7.3354 3.4579 2.7353 2.4413 1.2789 1.2789 0.9796 0.9796 1.2098 1.0450
0.9621 0.9621 0.9263 0.7689 0.6778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77895.82559030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75885952
PAW double counting = 82132.25695664 -81735.56332648
entropy T*S EENTRO = 0.01721727
eigenvalues EBANDS = -5239.29695649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.74328478 eV
energy without entropy = -842.76050206 energy(sigma->0) = -842.74902388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5333073E-04 (-0.3849299E-06)
number of electron 559.9999923 magnetization
augmentation part 41.5995261 magnetization
Broyden mixing:
rms(total) = 0.52649E-03 rms(broyden)= 0.52644E-03
rms(prec ) = 0.57912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8151
7.4990 3.6574 2.8052 2.4244 1.6342 1.2501 1.2501 0.9610 0.9610 0.9734
0.9734 1.0722 1.0722 0.8235 0.8426 0.8426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77895.86525009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75917483
PAW double counting = 82131.25877333 -81734.56424296
entropy T*S EENTRO = 0.01721815
eigenvalues EBANDS = -5239.25856643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.74333811 eV
energy without entropy = -842.76055626 energy(sigma->0) = -842.74907750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2975582E-04 (-0.2247785E-06)
number of electron 559.9999923 magnetization
augmentation part 41.5995635 magnetization
Broyden mixing:
rms(total) = 0.25064E-03 rms(broyden)= 0.25052E-03
rms(prec ) = 0.28415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8878
7.8295 4.5595 2.8858 2.5040 2.1825 0.9818 0.9818 1.2263 1.2263 1.0313
1.0313 0.9828 0.9828 1.0194 1.0194 0.8244 0.8244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77895.89471163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75943970
PAW double counting = 82132.29478527 -81735.59961800
entropy T*S EENTRO = 0.01721914
eigenvalues EBANDS = -5239.23003741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.74336787 eV
energy without entropy = -842.76058701 energy(sigma->0) = -842.74910758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1225517E-04 (-0.1696083E-06)
number of electron 559.9999923 magnetization
augmentation part 41.5995619 magnetization
Broyden mixing:
rms(total) = 0.11538E-03 rms(broyden)= 0.11515E-03
rms(prec ) = 0.13350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8474
7.8441 4.7086 2.8705 2.4882 2.2485 1.3297 1.3297 0.9821 0.9821 1.0309
1.0309 1.0754 1.0394 0.9575 0.9575 0.8016 0.8016 0.7751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77895.92455891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75971615
PAW double counting = 82132.49764328 -81735.80220228
entropy T*S EENTRO = 0.01722120
eigenvalues EBANDS = -5239.20075462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.74338013 eV
energy without entropy = -842.76060132 energy(sigma->0) = -842.74912053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1902525E-05 (-0.4404838E-07)
number of electron 559.9999923 magnetization
augmentation part 41.5995619 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45939.19238406
-Hartree energ DENC = -77895.93739735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75996323
PAW double counting = 82132.69007799 -81735.99473488
entropy T*S EENTRO = 0.01722233
eigenvalues EBANDS = -5239.18806841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.74338203 eV
energy without entropy = -842.76060436 energy(sigma->0) = -842.74912281
--------------------------------------------------------------------------------------------------------
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 -90.2629 2 -90.2774 3 -90.1863 4 -89.9673 5 -90.0168
6 -90.2174 7 -90.3064 8 -90.1519 9 -90.2225 10 -89.9119
11 -89.9402 12 -90.3662 13 -90.2048 14 -90.1955 15 -90.4156
16 -90.2584 17 -91.1342 18 -89.9828 19 -90.3442 20 -90.1888
21 -90.4188 22 -90.2065 23 -90.1545 24 -90.6930 25 -89.9616
26 -90.5223 27 -90.1833 28 -91.1986 29 -90.7474 30 -90.5519
31 -91.2298 32 -75.4619 33 -76.2510 34 -76.1383 35 -75.9630
36 -76.4771 37 -76.0723 38 -76.1322 39 -75.7815 40 -76.0668
41 -76.1817 42 -76.0743 43 -75.6837 44 -76.1614 45 -76.2595
46 -76.1641 47 -76.6739 48 -75.4913 49 -75.9453 50 -76.0914
51 -76.0079 52 -76.4472 53 -76.1711 54 -76.1465 55 -76.1611
56 -76.0546 57 -76.2462 58 -76.0541 59 -76.2796 60 -76.0924
61 -76.0501 62 -76.4831 63 -75.4925 64 -76.4571 65 -76.1215
66 -76.8856 67 -76.5302 68 -76.3845 69 -76.1045 70 -76.5572
71 -76.0768 72 -76.3193 73 -76.0612 74 -76.5098 75 -76.2402
76 -76.7163 77 -76.2596 78 -76.3262 79 -75.5209 80 -76.0673
81 -76.0797 82 -76.5605 83 -76.5161 84 -76.1983 85 -76.1461
86 -76.9096 87 -76.0535 88 -76.4921 89 -76.0436 90 -76.4439
91 -76.1517 92 -76.5199 93 -76.1623 94 -75.5735 95 -76.7225
96 -76.4665 97 -76.3178 98 -76.3141 99 -75.9022 100 -76.1836
101 -74.1107 102 -38.9501 103 -40.6911 104 -38.9878 105 -40.6480
106 -38.9645 107 -40.7389 108 -38.9966 109 -40.7232 110 -40.4242
111 -40.2768 112 -40.5605 113 -40.1849 114 -39.9850 115 -40.2113
116 -37.9351 117 -37.7554
E-fermi : -0.6035 XC(G=0): -6.1616 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8368 2.00000
3 -21.8253 2.00000
4 -21.7194 2.00000
5 -21.6235 2.00000
6 -21.5635 2.00000
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205 -4.2514 2.00000
206 -4.2442 2.00000
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231 -3.6759 2.00000
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250 -3.2317 2.00000
251 -3.2118 2.00000
252 -3.1954 2.00000
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254 -3.1327 2.00000
255 -3.1280 2.00000
256 -3.1087 2.00000
257 -3.0869 2.00000
258 -3.0749 2.00000
259 -3.0565 2.00000
260 -3.0414 2.00000
261 -3.0182 2.00000
262 -2.9993 2.00000
263 -2.9676 2.00000
264 -2.9609 2.00000
265 -2.9382 2.00000
266 -2.8809 2.00000
267 -2.8428 2.00000
268 -2.8276 2.00000
269 -2.7999 2.00000
270 -2.7423 2.00000
271 -2.6936 2.00000
272 -2.6499 2.00000
273 -2.6030 2.00000
274 -2.5796 2.00000
275 -2.5557 2.00000
276 -2.5139 2.00000
277 -2.4402 2.00000
278 -2.4288 2.00000
279 -0.9879 2.02040
280 -0.7634 1.97991
281 2.3177 -0.00000
282 3.0484 -0.00000
283 3.1286 -0.00000
284 3.3450 -0.00000
285 3.7286 -0.00000
286 4.3692 -0.00000
287 4.4224 -0.00000
288 4.4496 -0.00000
289 4.5190 -0.00000
290 4.5983 -0.00000
291 4.7552 0.00000
292 4.8026 0.00000
293 4.9588 0.00000
294 5.1427 0.00000
295 5.2110 0.00000
296 5.2419 0.00000
297 5.3175 0.00000
298 5.3408 0.00000
299 5.4019 0.00000
300 5.4436 0.00000
301 5.4677 0.00000
302 5.5340 0.00000
303 5.7109 0.00000
304 5.7445 0.00000
305 5.7861 0.00000
306 5.8456 0.00000
307 5.9265 0.00000
308 5.9487 0.00000
309 5.9707 0.00000
310 6.0678 0.00000
311 6.1862 0.00000
312 6.2168 0.00000
313 6.2450 0.00000
314 6.2605 0.00000
315 6.3077 0.00000
316 6.3139 0.00000
317 6.3385 0.00000
318 6.3710 0.00000
319 6.4023 0.00000
320 6.4224 0.00000
321 6.5053 0.00000
322 6.5201 0.00000
323 6.5385 0.00000
324 6.5833 0.00000
325 6.6188 0.00000
326 6.6452 0.00000
327 6.6741 0.00000
328 6.6836 0.00000
329 6.7540 0.00000
330 6.7926 0.00000
331 6.8111 0.00000
332 6.8188 0.00000
333 6.8677 0.00000
334 6.8853 0.00000
335 6.9010 0.00000
336 6.9166 0.00000
337 6.9422 0.00000
338 6.9635 0.00000
339 7.0303 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3862 2.00000
2 -21.8950 2.00000
3 -21.7656 2.00000
4 -21.6976 2.00000
5 -21.6627 2.00000
6 -21.5548 2.00000
7 -21.5425 2.00000
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333 6.8968 0.00000
334 6.9152 0.00000
335 6.9451 0.00000
336 6.9742 0.00000
337 6.9902 0.00000
338 7.0130 0.00000
339 7.0414 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.205 26.799 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.799 37.402 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.987
-0.004 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.358 -7.079 0.199 0.012 0.077 -0.081 -0.006 -0.034
-7.079 3.882 -0.118 -0.007 -0.043 0.047 0.004 0.020
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.012 -0.007 0.060 6.441 0.021 -0.016 -2.148 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.966
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
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-0.034 0.020 0.046 -0.009 -1.966 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57528.68177 57595.25180-69184.92966 -12.65376 339.46512 -128.51415
Hartree 67536.93401 67286.59898-56927.53125 22.79437 398.47291 -88.39155
E(xc) -2608.68766 -2607.24430 -2608.65430 0.56444 -0.21919 -0.14359
Local ************************118206.35543 4.55672 -760.53310 187.97072
n-local -797.81830 -790.54590 -777.57578 -9.97181 -5.77523 0.71316
augment 335.24004 331.14939 329.67194 0.66756 2.10333 1.48711
Kinetic 10523.56976 10462.11038 10433.61993 9.58868 33.01197 17.22185
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -29.4838668 -26.6688270 -45.4464891 15.5461908 6.5258072 -9.6564577
in kB -21.2355085 -19.2079996 -32.7324537 11.1970139 4.7001581 -6.9549829
external PRESSURE = -24.3919873 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.842E+02 -.149E+03 -.696E+03 -.971E+02 0.171E+03 0.669E+03 0.134E+02 -.229E+02 0.275E+02 -.401E-04 0.278E-03 0.942E-03
-.442E+02 0.155E+02 -.916E+03 0.248E+02 -.295E+02 0.935E+03 0.192E+02 0.146E+02 -.190E+02 -.803E-04 -.508E-04 0.553E-03
0.796E+02 -.969E+02 -.747E+03 -.942E+02 0.104E+03 0.764E+03 0.154E+02 -.727E+01 -.159E+02 -.587E-03 0.352E-03 0.675E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.133E-04 -.600E-04 -.257E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.124E-04 -.514E-04 -.732E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.602E-05 -.204E-04 0.266E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.749E-05 0.788E-04 -.107E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.651E-05 -.596E-04 0.656E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.388E-04 -.635E-04 -.346E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.301E-04 -.443E-04 0.673E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.331E-04 0.862E-04 -.514E-04
-.317E+02 0.386E+02 -.268E+02 0.373E+02 -.417E+02 0.223E+02 -.560E+01 0.307E+01 0.453E+01 0.807E-05 -.362E-04 0.416E-04
0.457E+02 0.541E+02 -.958E+02 -.515E+02 -.588E+02 0.924E+02 0.579E+01 0.462E+01 0.338E+01 -.319E-04 -.528E-04 0.427E-04
0.479E+02 -.754E+02 -.146E+03 -.529E+02 0.821E+02 0.145E+03 0.499E+01 -.661E+01 0.528E+00 -.187E-04 -.339E-04 0.773E-04
-.258E+02 0.749E+02 -.162E+03 0.282E+02 -.826E+02 0.163E+03 -.244E+01 0.776E+01 -.437E+00 0.137E-04 -.245E-04 0.178E-03
0.273E+02 -.286E+01 -.200E+03 -.312E+02 0.300E+00 0.207E+03 0.390E+01 0.259E+01 -.673E+01 -.992E-05 0.279E-04 0.203E-03
-.842E+02 -.174E+02 -.160E+03 0.898E+02 0.191E+02 0.161E+03 -.703E+01 -.162E+01 -.176E+01 0.336E-05 0.816E-05 0.468E-04
-.269E+02 0.110E+02 -.141E+03 0.254E+02 -.996E+01 0.139E+03 -.224E+01 0.133E+01 -.184E+01 -.873E-04 0.203E-04 0.222E-04
0.437E+02 -.458E+02 -.103E+03 -.420E+02 0.447E+02 0.103E+03 0.187E+01 -.114E+01 0.303E+01 -.518E-04 0.533E-04 0.157E-03
-----------------------------------------------------------------------------------------------
-.101E+03 -.582E+02 0.878E+02 0.284E-12 -.178E-12 -.540E-12 0.101E+03 0.582E+02 -.878E+02 -.669E-03 -.975E-04 0.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.001657 0.076030 0.115367
3.62532 1.19678 7.19420 -0.075930 -0.051868 -0.042866
2.95632 0.86110 14.26481 -0.094495 0.001073 0.060627
0.96230 3.86229 3.50492 -0.006500 -0.036978 0.006211
0.89405 3.71081 10.83523 -0.127200 0.476248 -0.621472
3.40850 3.60253 5.35461 -0.015151 0.016636 -0.050990
3.34848 3.38150 12.57080 -0.036011 -0.157628 -0.237162
1.23929 6.13935 8.94711 -0.101685 -0.214533 0.244406
3.68274 6.07182 7.18273 -0.024494 0.000140 0.065007
3.17343 5.77025 14.44609 0.439868 -0.051914 0.453299
1.08982 8.71998 3.43246 -0.002090 -0.009244 -0.012540
0.84398 8.52481 10.85858 0.321817 -0.126612 -0.069437
3.48793 8.48349 5.35145 -0.013718 -0.030568 -0.058733
3.35282 8.17980 12.62834 -0.038731 0.134338 -0.066624
6.07189 1.67656 9.05853 0.018396 -0.043019 -0.183457
8.45604 0.95268 7.21879 0.080911 -0.025162 -0.076039
7.93009 1.18057 14.44589 0.007726 0.074467 0.101627
5.79779 3.58460 3.47826 0.035798 -0.022841 0.017073
5.83046 4.12716 10.79817 -0.310051 0.838658 -0.200126
8.23616 3.37556 5.37470 0.019000 0.053370 -0.056055
8.15430 3.43839 12.55559 0.011064 -0.033114 -0.017048
6.14379 6.60354 9.02142 -0.066379 -0.073651 0.135827
8.51838 5.88055 7.14556 0.059349 0.025102 0.050188
7.96588 6.39799 15.24983 0.309927 -0.024122 0.066480
5.86898 8.46188 3.45629 0.036746 0.002741 0.031177
5.73321 9.00119 10.85066 0.295160 -0.664493 0.583153
8.33456 8.27454 5.30321 0.005329 0.003472 -0.081456
8.18168 8.33582 12.76052 0.053381 0.044404 -0.032480
9.40542 3.76828 15.24780 -0.070990 0.003471 -0.020029
5.29691 2.09854 15.21989 -0.027070 -0.459385 -0.277999
5.64460 4.92138 16.40283 -1.561227 0.892670 0.980266
0.68013 0.15666 2.41968 -0.010695 -0.013657 0.008809
0.77674 0.28839 10.27115 -0.126410 0.018328 -0.090497
2.92021 2.35439 6.28671 0.004973 0.015284 0.020047
2.93691 1.82024 12.93915 0.019532 0.017469 -0.058530
1.48725 2.62644 2.51923 0.007255 0.036690 -0.000254
1.50449 2.70336 9.72062 -0.028410 -0.165988 -0.093386
4.05737 4.77897 6.27447 0.022875 -0.079743 -0.023184
3.48335 4.25983 13.93070 -0.006917 0.182322 0.194131
4.51547 3.01862 4.31122 0.038121 -0.020565 -0.005039
4.35234 3.66185 11.25916 -0.492995 -0.693371 1.260274
2.15280 4.25210 4.55288 -0.046298 0.021426 0.003524
1.91555 3.96357 12.03117 0.038749 0.009235 0.021616
2.58763 0.69299 8.34567 0.034089 -0.004077 -0.033866
1.47874 0.68997 14.93580 0.016034 0.027938 -0.003727
0.11914 1.41836 7.87318 -0.045184 0.026248 -0.043632
8.73970 2.23902 15.42217 -0.042457 0.031339 -0.011822
0.47749 5.07869 2.56876 -0.006272 -0.011832 0.011865
0.67346 5.14452 10.10211 -0.274001 0.166396 -0.467042
2.98699 7.24018 6.28258 -0.014536 0.055249 -0.021834
3.67785 6.70479 13.18359 -0.006150 -0.284536 0.272565
1.59822 7.43957 2.49717 0.004707 -0.004526 0.009303
1.38621 7.59228 9.65365 -0.034377 0.118258 0.026369
4.09230 9.67716 6.28416 0.019889 -0.034135 0.008158
3.65950 9.20238 13.85708 0.031029 -0.041145 -0.035429
4.62673 7.89546 4.34654 0.020114 0.003234 0.015368
4.26854 8.48829 11.32903 0.260392 0.105213 -0.211285
2.25809 9.11915 4.50065 -0.024906 0.026185 0.015939
1.80338 8.42324 12.17123 0.063441 -0.004094 0.041947
2.68258 5.63446 8.39551 0.066410 0.022048 -0.082397
0.26254 6.26723 7.65904 -0.017760 0.062233 -0.089932
8.99671 5.24497 15.90260 -0.020607 -0.054097 0.114087
5.41966 9.63397 2.44706 0.010905 -0.012492 0.001523
5.59094 0.79048 10.34187 0.087095 -0.043079 0.235333
7.94797 1.90773 6.00750 -0.028350 0.031736 0.025128
7.64004 1.95265 13.02725 0.019962 0.020537 -0.042852
6.32127 2.31611 2.53522 -0.016418 0.021572 -0.002012
6.40232 3.17232 9.60885 0.086352 -0.057056 0.180373
8.54868 4.34355 6.64167 -0.014424 -0.093996 -0.047162
8.97706 4.16951 13.72774 -0.000912 0.023005 -0.069926
9.48451 3.21744 4.35364 0.058200 -0.030436 -0.014084
9.20524 3.18990 11.41077 1.084756 -0.328963 -1.761071
6.96219 3.95791 4.55639 -0.050018 0.014577 -0.001629
6.86275 4.24520 12.05369 0.016411 0.014239 0.000556
7.37668 0.95853 8.42851 -0.084634 0.024438 0.067960
6.50829 0.95548 15.24915 0.073108 -0.093525 -0.036713
4.93530 1.82047 7.91530 0.068524 0.015181 0.073652
3.84053 1.47015 15.51575 -0.300424 -0.217504 -0.061541
5.38295 4.77343 2.47535 -0.006589 0.001663 -0.022556
5.71103 5.65066 10.26152 -0.177283 0.059048 -0.338939
8.03299 6.78748 5.88898 -0.033952 0.045495 -0.010428
8.13606 6.99463 13.71961 0.064420 0.091762 -0.176838
6.36138 7.17899 2.51733 0.012308 0.012794 0.000595
6.30128 8.10329 9.62575 -0.002757 0.114754 -0.062152
8.65088 9.21306 6.59520 0.008901 -0.032925 0.004177
8.63769 9.52886 13.90663 0.006342 -0.045514 -0.026378
9.58184 8.14126 4.28272 0.067620 -0.025458 0.001933
9.10970 8.08260 11.38462 -0.796699 0.336241 1.731941
7.06457 8.87128 4.48811 -0.063331 0.041147 -0.016513
6.73970 8.83424 12.16377 0.009904 -0.005725 -0.000922
7.54638 6.06967 8.42733 -0.016986 -0.009943 -0.016488
6.53541 5.62762 15.28586 0.162535 0.330433 -1.023585
5.05150 6.64868 7.82851 0.001844 0.019720 -0.057079
3.99916 5.85128 15.89454 1.760913 -1.233060 0.120628
5.54106 3.29895 16.25043 -0.317468 0.639466 -0.017207
5.27536 2.61053 13.65797 0.036805 0.029144 -0.213558
8.07415 7.58632 16.36544 -0.012847 0.051013 0.039966
1.17685 3.56948 15.77791 0.126896 -0.033966 0.014966
1.62454 6.28931 14.68349 0.490516 -0.127385 0.109579
6.50383 4.87975 17.86337 -0.241771 0.663327 0.150024
3.95156 6.44191 18.34360 0.847445 -0.451997 1.330289
0.98784 1.10046 2.51593 0.002865 -0.017032 -0.011137
1.92887 2.91052 1.70251 0.007033 -0.015879 -0.000771
0.91756 5.97300 2.56970 0.009671 0.009382 -0.008032
2.02938 7.68826 1.66312 0.000023 -0.014270 0.008826
5.75480 0.82636 2.53414 0.003266 -0.015547 -0.025707
6.69750 2.58163 1.68004 0.000947 -0.012372 0.006459
5.75744 5.69562 2.54052 0.013512 0.016901 -0.007082
6.75099 7.43171 1.66419 0.005165 -0.017679 0.009890
5.98949 2.21298 13.11209 0.023108 -0.005111 -0.036144
0.79783 0.13573 14.50669 -0.001031 -0.006567 -0.001782
7.47949 8.34961 16.27339 0.004829 0.012818 0.031232
1.44938 2.62941 15.81613 0.021914 -0.002322 0.006576
1.18059 5.96602 15.49017 0.023978 0.027206 0.026720
7.45550 5.11840 18.06630 -1.440731 0.056130 -0.815370
4.89277 5.89154 18.93849 -3.693007 2.340319 -3.969980
3.46403 6.74470 17.31321 3.507519 -2.265260 3.158970
-----------------------------------------------------------------------------------
total drift: 0.063504 0.061904 0.058323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -842.7433820283 eV
energy without entropy= -842.7606043618 energy(sigma->0) = -842.74912281
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.954 0.472 2.050
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.521 2.138
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 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.950 0.475 2.044
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.896 0.436 1.933
29 0.624 0.959 0.476 2.059
30 0.632 0.994 0.511 2.137
31 0.605 0.864 0.402 1.870
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 3.002 0.006 4.245
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 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.988 0.006 4.230
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.199
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 3.004 0.006 4.250
93 1.231 3.007 0.005 4.242
94 1.251 2.866 0.005 4.122
95 1.236 2.995 0.006 4.237
96 1.245 2.986 0.011 4.242
97 1.243 2.957 0.011 4.211
98 1.246 2.959 0.011 4.216
99 1.246 2.949 0.011 4.205
100 1.233 2.935 0.008 4.177
101 1.231 2.802 0.003 4.036
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.140 0.005 0.000 0.145
116 0.094 0.002 0.000 0.096
117 0.099 0.003 0.000 0.101
--------------------------------------------------
tot 107.99 239.00 16.04 363.04
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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): 1029.060
User time (sec): 840.830
System time (sec): 188.230
Elapsed time (sec): 1029.374
Maximum memory used (kb): 943228.
Average memory used (kb): N/A
Minor page faults: 323012
Major page faults: 0
Voluntary context switches: 22182