./iterations/neb0_image04_iter2_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 19:49:42
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 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.347 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.324 0.592 0.616- 39 1.62 99 1.63 51 1.64 94 1.64
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.840 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 0.816 0.656 0.651- 92 1.62 97 1.64 82 1.66 62 1.67
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 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.544 0.217 0.650- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.592 0.501 0.704- 100 1.46 95 1.58 92 1.60 94 2.15
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 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.438 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 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 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 0.229 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 0.378 0.688 0.563- 14 1.61 10 1.64
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.376 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- 14 1.63 12 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 1.66 24 1.67
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 0.922 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 0.514- 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 1.62 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.718 0.586- 28 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.670 0.577 0.653- 31 1.60 24 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.407 0.601 0.677- 10 1.64 31 2.15
95 0.570 0.342 0.694- 31 1.58 30 1.61
96 0.541 0.267 0.583- 110 0.98 30 1.65
97 0.829 0.778 0.698- 112 0.97 24 1.64
98 0.121 0.366 0.674- 113 0.98 29 1.62
99 0.167 0.645 0.627- 114 0.97 10 1.63
100 0.668 0.504 0.758- 115 0.88 31 1.46
101 0.423 0.652 0.789- 116 0.84
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 0.767 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.122 0.612 0.661- 99 0.97
115 0.752 0.523 0.770- 100 0.88
116 0.487 0.614 0.806- 101 0.84
117 0.343 0.700 0.737-
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
0.303330800 0.088401450 0.608943210
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343880130 0.346596370 0.536456360
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.323938370 0.592365980 0.615955470
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344176700 0.839570830 0.538961340
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813854480 0.121239300 0.616689760
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836914550 0.352839950 0.536002730
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.816369120 0.655628200 0.651018890
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839743750 0.855342970 0.544752490
0.964645710 0.386724400 0.651068560
0.544323570 0.216860620 0.649960730
0.591885370 0.500621020 0.704487030
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301114070 0.186920890 0.552314900
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357719000 0.437722540 0.594878610
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196903100 0.406782060 0.513567640
0.265553040 0.071117070 0.356231120
0.151931160 0.070561750 0.637513000
0.012226590 0.145558030 0.336063180
0.897119550 0.229496690 0.658214400
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377668880 0.687940490 0.563016770
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375681590 0.944322110 0.591471590
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185393970 0.864212650 0.519546320
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.922823860 0.538336620 0.678529290
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784087170 0.200408900 0.556054190
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921648670 0.427838220 0.586006680
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704406230 0.435558540 0.514477620
0.757023620 0.098367930 0.359767150
0.667789600 0.098088970 0.650813580
0.506479600 0.186823210 0.337860890
0.394162690 0.151065530 0.662176910
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835418970 0.717718480 0.585654780
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886499400 0.977786800 0.593572350
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691772820 0.906527310 0.519181020
0.774439330 0.622893030 0.359716800
0.670070640 0.576828580 0.653450400
0.518404930 0.682313640 0.334156250
0.406951310 0.600803450 0.676846000
0.570070730 0.341769410 0.693778440
0.541163340 0.267275770 0.582877180
0.828518740 0.778402480 0.698480000
0.120859180 0.366388420 0.673518330
0.167118220 0.644992960 0.627041330
0.668164160 0.504495590 0.758198130
0.422577130 0.651802170 0.788856260
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
0.614536580 0.226941880 0.559586800
0.081848720 0.013755750 0.619247780
0.767494330 0.856711550 0.694557090
0.148779670 0.269968170 0.675200570
0.121699720 0.612113850 0.661368400
0.752172290 0.523123750 0.769964650
0.487135290 0.613510250 0.806285870
0.343365010 0.700423600 0.737419130
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
0.30333080 0.08840145 0.60894321
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34388013 0.34659637 0.53645636
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32393837 0.59236598 0.61595547
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34417670 0.83957083 0.53896134
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81385448 0.12123930 0.61668976
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83691455 0.35283995 0.53600273
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81636912 0.65562820 0.65101889
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83974375 0.85534297 0.54475249
0.96464571 0.38672440 0.65106856
0.54432357 0.21686062 0.64996073
0.59188537 0.50062102 0.70448703
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30111407 0.18692089 0.55231490
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35771900 0.43772254 0.59487861
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19690310 0.40678206 0.51356764
0.26555304 0.07111707 0.35623112
0.15193116 0.07056175 0.63751300
0.01222659 0.14555803 0.33606318
0.89711955 0.22949669 0.65821440
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37766888 0.68794049 0.56301677
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37568159 0.94432211 0.59147159
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18539397 0.86421265 0.51954632
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92282386 0.53833662 0.67852929
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78408717 0.20040890 0.55605419
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92164867 0.42783822 0.58600668
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70440623 0.43555854 0.51447762
0.75702362 0.09836793 0.35976715
0.66778960 0.09808897 0.65081358
0.50647960 0.18682321 0.33786089
0.39416269 0.15106553 0.66217691
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83541897 0.71771848 0.58565478
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88649940 0.97778680 0.59357235
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69177282 0.90652731 0.51918102
0.77443933 0.62289303 0.35971680
0.67007064 0.57682858 0.65345040
0.51840493 0.68231364 0.33415625
0.40695131 0.60080345 0.67684600
0.57007073 0.34176941 0.69377844
0.54116334 0.26727577 0.58287718
0.82851874 0.77840248 0.69848000
0.12085918 0.36638842 0.67351833
0.16711822 0.64499296 0.62704133
0.66816416 0.50449559 0.75819813
0.42257713 0.65180217 0.78885626
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
0.61453658 0.22694188 0.55958680
0.08184872 0.01375575 0.61924778
0.76749433 0.85671155 0.69455709
0.14877967 0.26996817 0.67520057
0.12169972 0.61211385 0.66136840
0.75217229 0.52312375 0.76996465
0.48713529 0.61351025 0.80628587
0.34336501 0.70042360 0.73741913
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95575238 0.86141202 14.26612666
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35087803 3.37734594 12.56792794
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.15655914 5.77220367 14.43040765
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35376790 8.18104683 12.62661381
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93045849 1.18139454 14.44761036
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15516319 3.43818538 12.55730044
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.95496194 6.38865098 15.25186223
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18273182 8.33473561 12.76228701
9.39981648 3.76836631 15.25302588
5.30406305 2.11315928 15.22707200
5.76752045 4.87821142 16.50449670
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93415185 1.82141697 12.93945674
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48572841 4.26530850 13.93662571
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91868682 3.96381456 12.03169833
2.58763380 0.69298749 8.34566869
1.48046584 0.68757627 14.93545056
0.11913981 1.41836402 7.87318064
8.74181997 2.23628919 15.42043633
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.68012642 6.70351228 13.19017672
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.66076163 9.20177682 13.85680714
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80653817 8.42116461 12.17176493
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
8.99229100 5.24572429 15.89636708
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64039629 1.95284845 13.02705963
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98083957 4.16899252 13.72877698
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86395972 4.24422179 12.05301705
7.37668040 0.95852859 8.42850966
6.50715556 0.95581031 15.24705229
4.93529930 1.82046514 7.91529682
3.84084738 1.47203087 15.51326875
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.14058978 6.99367854 13.72053278
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63833383 9.52786747 13.90602307
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74085573 8.83349220 12.16320680
7.54638465 6.06966901 8.42733008
6.52938274 5.62080227 15.30882687
5.05150353 6.64868245 7.82850569
3.96546379 5.85442107 15.85693150
5.55495162 3.33031050 16.25361928
5.27326876 2.60442063 13.65546005
8.07335173 7.58500285 16.36376593
1.17769052 3.57020601 15.77897191
1.62845341 6.28501780 14.69012363
6.51080539 4.91596647 17.76282317
4.11772678 6.35136892 18.48107203
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
5.98824109 2.21139430 13.10982048
0.79756012 0.13404043 14.50753883
7.47871035 8.34807149 16.27186125
1.44975671 2.63065624 15.81838289
1.18588102 5.96463323 15.49432724
7.32940749 5.09748522 18.03848543
4.74680215 5.97824020 18.88940735
3.34585853 6.82515169 17.27601940
--------------------------------------------------------------------------------------------------------
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 1354 (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) : 0.4235039E+04 (-0.2386810E+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 = 45972.65398725
-Hartree energ DENC = -76070.24392744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59290001
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03244153
eigenvalues EBANDS = -1940.05602182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.03929593 eV
energy without entropy = 4235.00685440 energy(sigma->0) = 4235.02848209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4658902E+04 (-0.4561627E+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 = 45972.65398725
-Hartree energ DENC = -76070.24392744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59290001
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01030319
eigenvalues EBANDS = -6598.93593788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.86275847 eV
energy without entropy = -423.87306166 energy(sigma->0) = -423.86619287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5149107E+03 (-0.5125617E+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 = 45972.65398725
-Hartree energ DENC = -76070.24392744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59290001
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02579084
eigenvalues EBANDS = -7113.86212504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.77345798 eV
energy without entropy = -938.79924882 energy(sigma->0) = -938.78205492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1232138E+02 (-0.1227498E+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 = 45972.65398725
-Hartree energ DENC = -76070.24392744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59290001
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02572962
eigenvalues EBANDS = -7126.18344473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.09483889 eV
energy without entropy = -951.12056851 energy(sigma->0) = -951.10341543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4055189E+00 (-0.4049728E+00)
number of electron 559.9999796 magnetization
augmentation part 52.0079513 magnetization
Broyden mixing:
rms(total) = 0.81912E+01 rms(broyden)= 0.81856E+01
rms(prec ) = 0.85070E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -76070.24392744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59290001
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02576756
eigenvalues EBANDS = -7126.58900160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.50035783 eV
energy without entropy = -951.52612538 energy(sigma->0) = -951.50894701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1103703E+03 (-0.4779090E+02)
number of electron 559.9999833 magnetization
augmentation part 42.2756052 magnetization
Broyden mixing:
rms(total) = 0.37920E+01 rms(broyden)= 0.37896E+01
rms(prec ) = 0.38253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
1.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77390.13916386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.07034656
PAW double counting = 46059.32615783 -45662.96313097
entropy T*S EENTRO = 0.02530290
eigenvalues EBANDS = -5756.82069826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.13002756 eV
energy without entropy = -841.15533046 energy(sigma->0) = -841.13846186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.5932590E+00 (-0.1476699E+01)
number of electron 559.9999836 magnetization
augmentation part 41.6198732 magnetization
Broyden mixing:
rms(total) = 0.14695E+01 rms(broyden)= 0.14693E+01
rms(prec ) = 0.14981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.2743 1.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77599.03971423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93527368
PAW double counting = 65820.53916412 -65423.87289294
entropy T*S EENTRO = 0.02570706
eigenvalues EBANDS = -5558.49546451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.53676857 eV
energy without entropy = -840.56247563 energy(sigma->0) = -840.54533759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3700534E+00 (-0.9880805E-01)
number of electron 559.9999835 magnetization
augmentation part 41.8075828 magnetization
Broyden mixing:
rms(total) = 0.60166E+00 rms(broyden)= 0.60164E+00
rms(prec ) = 0.61937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
1.0857 1.0857 2.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77700.90671079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93653560
PAW double counting = 75992.25005666 -75595.72513048
entropy T*S EENTRO = 0.02493435
eigenvalues EBANDS = -5460.11755879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.16671521 eV
energy without entropy = -840.19164956 energy(sigma->0) = -840.17502666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.5619337E-01 (-0.4353105E-01)
number of electron 559.9999835 magnetization
augmentation part 41.7456340 magnetization
Broyden mixing:
rms(total) = 0.89634E-01 rms(broyden)= 0.89590E-01
rms(prec ) = 0.10117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
2.5114 1.0340 1.0340 1.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77827.78473425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70229095
PAW double counting = 83960.84158725 -83564.86955392
entropy T*S EENTRO = 0.02495459
eigenvalues EBANDS = -5338.39622470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.11052184 eV
energy without entropy = -840.13547643 energy(sigma->0) = -840.11884004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3458564E-02 (-0.7561293E-02)
number of electron 559.9999835 magnetization
augmentation part 41.7036317 magnetization
Broyden mixing:
rms(total) = 0.59828E-01 rms(broyden)= 0.59796E-01
rms(prec ) = 0.69366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
2.5437 1.6602 1.0285 1.0285 0.6759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77851.51336625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23197286
PAW double counting = 83493.96005229 -83097.95819052
entropy T*S EENTRO = 0.02495680
eigenvalues EBANDS = -5315.23056382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.11398041 eV
energy without entropy = -840.13893720 energy(sigma->0) = -840.12229934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1825522E-02 (-0.9043435E-03)
number of electron 559.9999835 magnetization
augmentation part 41.7136616 magnetization
Broyden mixing:
rms(total) = 0.33042E-01 rms(broyden)= 0.33038E-01
rms(prec ) = 0.43199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
2.5077 2.2438 1.0245 1.0245 0.9837 0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77864.64001440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37783410
PAW double counting = 83290.96455494 -82894.87769561
entropy T*S EENTRO = 0.02494716
eigenvalues EBANDS = -5302.33293931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.11215488 eV
energy without entropy = -840.13710204 energy(sigma->0) = -840.12047060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4375145E-03 (-0.6644399E-03)
number of electron 559.9999835 magnetization
augmentation part 41.7137824 magnetization
Broyden mixing:
rms(total) = 0.12395E-01 rms(broyden)= 0.12384E-01
rms(prec ) = 0.22764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.9943 2.5145 1.1555 1.1555 0.8921 0.9576 0.9576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77882.25877986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52335823
PAW double counting = 83001.31084157 -82605.15736848
entropy T*S EENTRO = 0.02493575
eigenvalues EBANDS = -5284.92586282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.11171737 eV
energy without entropy = -840.13665312 energy(sigma->0) = -840.12002929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2426780E-02 (-0.5281152E-03)
number of electron 559.9999835 magnetization
augmentation part 41.7184222 magnetization
Broyden mixing:
rms(total) = 0.12890E-01 rms(broyden)= 0.12883E-01
rms(prec ) = 0.17536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
3.1086 2.5416 1.4212 1.1467 1.1467 1.0447 0.9198 0.9198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77898.09151161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61206137
PAW double counting = 82897.43767922 -82501.23144114
entropy T*S EENTRO = 0.02491520
eigenvalues EBANDS = -5269.23700543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.11414415 eV
energy without entropy = -840.13905935 energy(sigma->0) = -840.12244922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4526200E-02 (-0.3599501E-03)
number of electron 559.9999835 magnetization
augmentation part 41.7176737 magnetization
Broyden mixing:
rms(total) = 0.83182E-02 rms(broyden)= 0.83067E-02
rms(prec ) = 0.11318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
3.3535 2.5356 1.6214 1.1034 1.1034 0.8575 1.0812 1.0159 1.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77907.31781020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63880193
PAW double counting = 82967.72126470 -82571.52101149
entropy T*S EENTRO = 0.02489732
eigenvalues EBANDS = -5260.03597085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.11867035 eV
energy without entropy = -840.14356766 energy(sigma->0) = -840.12696945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2918689E-02 (-0.6576909E-04)
number of electron 559.9999835 magnetization
augmentation part 41.7161855 magnetization
Broyden mixing:
rms(total) = 0.43850E-02 rms(broyden)= 0.43815E-02
rms(prec ) = 0.66851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6786
4.4864 2.7160 2.4220 1.1283 1.1283 1.0850 1.0850 0.9398 0.8976 0.8976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77913.08368186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66364449
PAW double counting = 82994.30914949 -82598.11128026
entropy T*S EENTRO = 0.02489233
eigenvalues EBANDS = -5254.29547147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.12158904 eV
energy without entropy = -840.14648137 energy(sigma->0) = -840.12988648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3295531E-02 (-0.5474438E-04)
number of electron 559.9999835 magnetization
augmentation part 41.7149507 magnetization
Broyden mixing:
rms(total) = 0.32893E-02 rms(broyden)= 0.32868E-02
rms(prec ) = 0.41655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7202
5.4129 2.8005 2.4724 1.1153 1.1153 1.1513 1.1513 1.0208 1.0208 0.8309
0.8309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77919.09775681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67417349
PAW double counting = 83042.44161222 -82646.25010287
entropy T*S EENTRO = 0.02490070
eigenvalues EBANDS = -5248.28886954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.12488457 eV
energy without entropy = -840.14978527 energy(sigma->0) = -840.13318480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1063767E-02 (-0.1563042E-04)
number of electron 559.9999835 magnetization
augmentation part 41.7151073 magnetization
Broyden mixing:
rms(total) = 0.23592E-02 rms(broyden)= 0.23578E-02
rms(prec ) = 0.29561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
5.7460 2.8437 2.4457 1.5285 1.1991 1.1991 1.0110 1.0110 1.0431 0.9495
0.7379 0.7379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77920.58826782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67235015
PAW double counting = 83040.94760247 -82644.75616172
entropy T*S EENTRO = 0.02488933
eigenvalues EBANDS = -5246.79751899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.12594834 eV
energy without entropy = -840.15083767 energy(sigma->0) = -840.13424478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.9616464E-03 (-0.5066148E-05)
number of electron 559.9999835 magnetization
augmentation part 41.7152969 magnetization
Broyden mixing:
rms(total) = 0.17093E-02 rms(broyden)= 0.17088E-02
rms(prec ) = 0.20864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7831
6.3912 3.0272 2.4677 2.3581 1.0142 1.0142 1.1331 1.1331 1.0621 1.0621
0.8576 0.8576 0.8027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77921.32772319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66834711
PAW double counting = 83028.32126497 -82632.12976560
entropy T*S EENTRO = 0.02489339
eigenvalues EBANDS = -5246.05508490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.12690998 eV
energy without entropy = -840.15180337 energy(sigma->0) = -840.13520778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.6425183E-03 (-0.4085307E-05)
number of electron 559.9999835 magnetization
augmentation part 41.7154937 magnetization
Broyden mixing:
rms(total) = 0.73179E-03 rms(broyden)= 0.73108E-03
rms(prec ) = 0.92080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8462
7.2129 3.4603 2.6000 2.4267 1.0837 1.0837 1.1621 1.1621 1.0762 1.0762
0.9393 0.9393 0.8120 0.8120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77922.00585723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66737961
PAW double counting = 83023.93553157 -82627.74409421
entropy T*S EENTRO = 0.02489079
eigenvalues EBANDS = -5245.37656127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.12755250 eV
energy without entropy = -840.15244329 energy(sigma->0) = -840.13584943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.1629547E-03 (-0.4137941E-05)
number of electron 559.9999835 magnetization
augmentation part 41.7153158 magnetization
Broyden mixing:
rms(total) = 0.79607E-03 rms(broyden)= 0.79471E-03
rms(prec ) = 0.87627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8108
7.4789 3.6346 2.7187 2.4584 1.0354 1.0354 1.1747 1.1747 1.1451 1.1451
0.9367 0.8826 0.8826 0.7297 0.7297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77922.20101816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66869846
PAW double counting = 83024.81438798 -82628.62309305
entropy T*S EENTRO = 0.02489110
eigenvalues EBANDS = -5245.18274001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.12771546 eV
energy without entropy = -840.15260655 energy(sigma->0) = -840.13601249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4581567E-04 (-0.5315056E-06)
number of electron 559.9999835 magnetization
augmentation part 41.7154311 magnetization
Broyden mixing:
rms(total) = 0.56396E-03 rms(broyden)= 0.56389E-03
rms(prec ) = 0.61280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8069
7.4394 3.7459 2.7892 2.3869 1.7894 1.2099 1.2099 1.0251 1.0251 1.0396
1.0396 0.9336 0.9336 0.8024 0.8024 0.7383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77922.24369073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66875128
PAW double counting = 83023.86525193 -82627.67296632
entropy T*S EENTRO = 0.02488951
eigenvalues EBANDS = -5245.14115518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.12776127 eV
energy without entropy = -840.15265078 energy(sigma->0) = -840.13605777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2351208E-04 (-0.3089785E-06)
number of electron 559.9999835 magnetization
augmentation part 41.7154819 magnetization
Broyden mixing:
rms(total) = 0.26026E-03 rms(broyden)= 0.26006E-03
rms(prec ) = 0.29551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8667
7.7075 4.5177 2.9170 2.4990 2.1031 1.0262 1.0262 1.1713 1.1713 1.0880
1.0880 1.1076 0.9444 0.8800 0.8800 0.8033 0.8033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77922.26301996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66924232
PAW double counting = 83025.32208720 -82629.12934146
entropy T*S EENTRO = 0.02488934
eigenvalues EBANDS = -5245.12280047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.12778478 eV
energy without entropy = -840.15267412 energy(sigma->0) = -840.13608123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1283039E-04 (-0.1718633E-06)
number of electron 559.9999835 magnetization
augmentation part 41.7154402 magnetization
Broyden mixing:
rms(total) = 0.15611E-03 rms(broyden)= 0.15599E-03
rms(prec ) = 0.17496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
7.9215 4.6283 2.8897 2.5453 2.2020 1.6784 1.0493 1.0493 1.1807 1.1807
1.0822 1.0822 0.9639 0.9639 0.9091 0.7943 0.7943 0.7431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77922.30058625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66999647
PAW double counting = 83025.27872817 -82629.08581440
entropy T*S EENTRO = 0.02488916
eigenvalues EBANDS = -5245.08616901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.12779761 eV
energy without entropy = -840.15268678 energy(sigma->0) = -840.13609400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2670451E-05 (-0.4830917E-07)
number of electron 559.9999835 magnetization
augmentation part 41.7154402 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45972.65398725
-Hartree energ DENC = -77922.32980844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67044889
PAW double counting = 83025.71774262 -82629.52501787
entropy T*S EENTRO = 0.02488913
eigenvalues EBANDS = -5245.05721285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.12780028 eV
energy without entropy = -840.15268941 energy(sigma->0) = -840.13609666
--------------------------------------------------------------------------------------------------------
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 -90.2474 2 -90.2620 3 -90.1846 4 -89.9548 5 -89.9987
6 -90.2027 7 -90.2542 8 -90.1337 9 -90.2057 10 -89.5216
11 -89.9275 12 -90.3528 13 -90.1899 14 -90.1402 15 -90.3992
16 -90.2430 17 -91.1825 18 -89.9691 19 -90.3282 20 -90.1743
21 -90.4176 22 -90.1876 23 -90.1380 24 -90.6961 25 -89.9474
26 -90.5030 27 -90.1687 28 -91.1825 29 -90.8020 30 -90.7285
31 -90.9980 32 -75.4514 33 -76.2372 34 -76.1232 35 -75.9437
36 -76.4661 37 -76.0553 38 -76.1164 39 -75.5932 40 -76.0526
41 -76.1669 42 -76.0604 43 -75.6404 44 -76.1458 45 -76.2832
46 -76.1486 47 -76.7787 48 -75.4794 49 -75.9264 50 -76.0755
51 -75.8771 52 -76.4339 53 -76.1523 54 -76.1312 55 -76.1162
56 -76.0398 57 -76.2256 58 -76.0402 59 -76.2539 60 -76.0744
61 -76.0330 62 -76.5813 63 -75.4794 64 -76.4416 65 -76.1066
66 -76.8995 67 -76.5191 68 -76.3663 69 -76.0890 70 -76.5647
71 -76.0635 72 -76.3042 73 -76.0471 74 -76.4946 75 -76.2241
76 -76.7886 77 -76.2437 78 -76.3492 79 -75.5058 80 -76.0472
81 -76.0642 82 -76.5348 83 -76.5010 84 -76.1779 85 -76.1308
86 -76.9192 87 -76.0398 88 -76.4728 89 -76.0292 90 -76.4181
91 -76.1338 92 -76.4708 93 -76.1445 94 -75.1469 95 -76.9566
96 -76.4833 97 -76.3262 98 -76.3079 99 -75.7904 100 -77.3802
101 -73.7947 102 -38.9397 103 -40.6804 104 -38.9754 105 -40.6341
106 -38.9521 107 -40.7296 108 -38.9812 109 -40.7082 110 -40.4498
111 -40.2932 112 -40.5777 113 -40.1927 114 -39.9812 115 -42.9152
116 -41.3784 117 -38.1229
E-fermi : -0.5066 XC(G=0): -6.1541 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8567 2.00000
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5 -21.6533 2.00000
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250 -3.2216 2.00000
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255 -3.1188 2.00000
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257 -3.0691 2.00000
258 -3.0677 2.00000
259 -3.0505 2.00000
260 -3.0239 2.00000
261 -3.0134 2.00000
262 -2.9785 2.00000
263 -2.9746 2.00000
264 -2.9497 2.00000
265 -2.9390 2.00000
266 -2.8389 2.00000
267 -2.8097 2.00000
268 -2.7951 2.00000
269 -2.7794 2.00000
270 -2.7153 2.00000
271 -2.6679 2.00000
272 -2.6255 2.00000
273 -2.5666 2.00000
274 -2.5008 2.00000
275 -2.4435 2.00000
276 -2.4265 2.00000
277 -2.4034 2.00000
278 -2.1657 2.00000
279 -0.7168 2.05929
280 -0.6531 1.94120
281 2.1099 -0.00000
282 2.5679 -0.00000
283 3.1049 -0.00000
284 3.2522 -0.00000
285 3.6987 -0.00000
286 4.3267 -0.00000
287 4.4339 -0.00000
288 4.4441 -0.00000
289 4.4841 -0.00000
290 4.5833 -0.00000
291 4.6565 -0.00000
292 4.8782 0.00000
293 4.9843 0.00000
294 5.1527 0.00000
295 5.2170 0.00000
296 5.2558 0.00000
297 5.3245 0.00000
298 5.3650 0.00000
299 5.4235 0.00000
300 5.4404 0.00000
301 5.4907 0.00000
302 5.5514 0.00000
303 5.7053 0.00000
304 5.7625 0.00000
305 5.7955 0.00000
306 5.8651 0.00000
307 5.9235 0.00000
308 5.9408 0.00000
309 6.0425 0.00000
310 6.0919 0.00000
311 6.1909 0.00000
312 6.2305 0.00000
313 6.2405 0.00000
314 6.2633 0.00000
315 6.3060 0.00000
316 6.3547 0.00000
317 6.3859 0.00000
318 6.3869 0.00000
319 6.4287 0.00000
320 6.4527 0.00000
321 6.4662 0.00000
322 6.5695 0.00000
323 6.5822 0.00000
324 6.6143 0.00000
325 6.6571 0.00000
326 6.6699 0.00000
327 6.6920 0.00000
328 6.7224 0.00000
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330 6.8022 0.00000
331 6.8344 0.00000
332 6.8692 0.00000
333 6.8778 0.00000
334 6.8975 0.00000
335 6.9424 0.00000
336 6.9559 0.00000
337 6.9786 0.00000
338 6.9993 0.00000
339 7.0561 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -22.3877 2.00000
3 -21.9091 2.00000
4 -21.7474 2.00000
5 -21.6561 2.00000
6 -21.6010 2.00000
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332 6.9009 0.00000
333 6.9170 0.00000
334 6.9382 0.00000
335 6.9542 0.00000
336 7.0010 0.00000
337 7.0075 0.00000
338 7.0689 0.00000
339 7.0907 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
19.203 26.797 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.797 37.398 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -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 7.986
-0.004 -0.005 7.986 -0.000 0.000 14.904 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.904
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 -0.117 -0.007 -0.043 0.047 0.004 0.020
0.199 -0.117 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
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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 57504.55039 57560.36168-69092.44654 14.76691 350.16359 -114.44540
Hartree 67518.42156 67262.80787-56858.85870 35.44166 404.39953 -106.67452
E(xc) -2610.92367 -2609.44110 -2611.18769 0.54051 -0.22679 -0.27634
Local ************************118046.64260 -38.38154 -777.72610 204.49130
n-local -802.97344 -792.95290 -774.97066 -7.46753 -4.18842 2.61878
augment 335.72519 331.56471 329.94802 0.50162 1.89022 1.01944
Kinetic 10538.96915 10470.73522 10444.68802 6.46239 28.06399 18.06332
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4216844 -21.5402459 -32.5877543 11.8640196 2.3760111 4.7965835
in kB -7.5061310 -15.5141820 -23.4710575 8.5449609 1.7113021 3.4546991
external PRESSURE = -15.4971235 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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0.873E+02 -.151E+03 -.698E+03 -.101E+03 0.174E+03 0.671E+03 0.130E+02 -.230E+02 0.267E+02 0.421E-04 0.176E-03 0.608E-03
-.471E+02 0.118E+02 -.951E+03 0.261E+02 -.228E+02 0.975E+03 0.193E+02 0.103E+02 -.185E+02 -.279E-03 0.292E-04 0.525E-03
0.119E+03 -.114E+03 -.688E+03 -.156E+03 0.135E+03 0.681E+03 0.257E+02 -.138E+02 0.236E+00 -.442E-03 0.106E-03 0.873E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.220E-04 -.534E-04 -.241E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.494E-05 -.377E-04 -.893E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.803E-05 -.750E-05 0.254E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.517E-05 0.696E-04 -.110E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.356E-05 -.602E-04 0.438E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.451E-04 -.506E-04 -.499E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.214E-04 -.241E-04 0.577E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.342E-04 0.852E-04 -.689E-04
-.319E+02 0.385E+02 -.266E+02 0.376E+02 -.416E+02 0.220E+02 -.564E+01 0.306E+01 0.457E+01 0.340E-04 -.380E-04 -.185E-04
0.457E+02 0.541E+02 -.960E+02 -.514E+02 -.587E+02 0.926E+02 0.579E+01 0.461E+01 0.337E+01 0.263E-04 -.225E-04 0.282E-04
0.480E+02 -.759E+02 -.145E+03 -.530E+02 0.825E+02 0.145E+03 0.500E+01 -.661E+01 0.532E+00 -.620E-04 -.272E-04 0.705E-04
-.260E+02 0.750E+02 -.162E+03 0.284E+02 -.828E+02 0.163E+03 -.245E+01 0.777E+01 -.444E+00 0.493E-04 0.459E-04 0.139E-03
0.277E+02 -.292E+01 -.201E+03 -.316E+02 0.287E+00 0.208E+03 0.395E+01 0.261E+01 -.682E+01 0.491E-04 0.348E-04 0.104E-03
-.978E+02 -.181E+02 -.175E+03 0.114E+03 0.218E+02 0.181E+03 -.107E+02 -.227E+01 -.375E+01 -.873E-04 0.904E-05 0.282E-04
-.585E+02 0.301E+02 -.160E+03 0.766E+02 -.407E+02 0.172E+03 -.952E+01 0.572E+01 -.674E+01 -.336E-04 -.200E-04 0.782E-04
0.373E+02 -.416E+02 -.124E+03 -.342E+02 0.393E+02 0.125E+03 0.848E+00 -.592E+00 0.606E+00 -.386E-04 0.319E-04 0.129E-03
-----------------------------------------------------------------------------------------------
-.879E+02 -.610E+02 0.864E+02 0.391E-12 -.853E-13 -.824E-12 0.879E+02 0.611E+02 -.864E+02 -.948E-03 0.728E-03 0.174E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.002675 0.079005 0.114647
3.62532 1.19678 7.19420 -0.075565 -0.051835 -0.041487
2.95575 0.86141 14.26613 0.033579 -0.035795 -0.105792
0.96230 3.86229 3.50492 -0.005829 -0.035600 0.010364
0.89405 3.71081 10.83523 -0.058442 0.494713 -0.551193
3.40850 3.60253 5.35461 -0.014388 0.017448 -0.048326
3.35088 3.37735 12.56793 -0.037443 0.178931 0.179969
1.23929 6.13935 8.94711 -0.100258 -0.214378 0.248996
3.68274 6.07182 7.18273 -0.024380 0.000488 0.068746
3.15656 5.77220 14.43041 0.731790 -0.165582 0.635742
1.08982 8.71998 3.43246 -0.000851 -0.012126 -0.008603
0.84398 8.52481 10.85858 0.360913 -0.141519 -0.019195
3.48793 8.48349 5.35145 -0.013012 -0.031598 -0.056340
3.35377 8.18105 12.62661 0.052375 -0.136269 0.113790
6.07189 1.67656 9.05853 0.019730 -0.040146 -0.183330
8.45604 0.95268 7.21879 0.080272 -0.025404 -0.074044
7.93046 1.18139 14.44761 0.008322 -0.070960 -0.109961
5.79779 3.58460 3.47826 0.033882 -0.018577 0.019188
5.83046 4.12716 10.79817 -0.305163 0.846231 -0.197162
8.23616 3.37556 5.37470 0.018254 0.054014 -0.052704
8.15516 3.43819 12.55730 0.040708 0.005202 -0.080926
6.14379 6.60354 9.02142 -0.067105 -0.072323 0.140999
8.51838 5.88055 7.14556 0.059139 0.026003 0.053918
7.95496 6.38865 15.25186 0.397596 0.402291 -0.197281
5.86898 8.46188 3.45629 0.036347 0.000291 0.032096
5.73321 9.00119 10.85066 0.306106 -0.677100 0.594345
8.33456 8.27454 5.30321 0.004371 0.002852 -0.078631
8.18273 8.33474 12.76229 0.019091 0.014117 -0.086813
9.39982 3.76837 15.25303 0.282604 -0.035925 -0.213620
5.30406 2.11316 15.22707 -0.329493 -0.472265 -0.355590
5.76752 4.87821 16.50450 -6.032854 2.002791 -6.239854
0.68013 0.15666 2.41968 -0.011588 -0.011929 0.006344
0.77674 0.28839 10.27115 -0.124760 0.015679 -0.083854
2.92021 2.35439 6.28671 0.004680 0.015619 0.019430
2.93415 1.82142 12.93946 0.010082 -0.089999 -0.019170
1.48725 2.62644 2.51923 0.006547 0.035678 -0.002054
1.50449 2.70336 9.72062 -0.029444 -0.169989 -0.096752
4.05737 4.77897 6.27447 0.022623 -0.080863 -0.024516
3.48573 4.26531 13.93663 -0.036926 -0.370307 -0.353459
4.51547 3.01862 4.31122 0.038530 -0.021116 -0.005831
4.35234 3.66185 11.25916 -0.434936 -0.708023 1.199136
2.15280 4.25210 4.55288 -0.047648 0.021230 0.002070
1.91869 3.96381 12.03170 -0.063043 0.002868 -0.072541
2.58763 0.69299 8.34567 0.033917 -0.004053 -0.033692
1.48047 0.68758 14.93545 -0.071435 0.012908 0.044293
0.11914 1.41836 7.87318 -0.045402 0.025841 -0.043539
8.74182 2.23629 15.42044 -0.063848 0.086616 0.113336
0.47749 5.07869 2.56876 -0.007211 -0.012199 0.010871
0.67346 5.14452 10.10211 -0.276156 0.164913 -0.465865
2.98699 7.24018 6.28258 -0.014888 0.056416 -0.023168
3.68013 6.70351 13.19018 -0.043181 0.152474 -0.256076
1.59822 7.43957 2.49717 0.003276 -0.003449 0.009360
1.38621 7.59228 9.65365 -0.035995 0.120354 0.024602
4.09230 9.67716 6.28416 0.019598 -0.034029 0.007587
3.66076 9.20178 13.85681 -0.000766 0.066604 -0.002980
4.62673 7.89546 4.34654 0.020192 0.003902 0.015000
4.26854 8.48829 11.32903 0.311862 0.126973 -0.268926
2.25809 9.11915 4.50065 -0.026324 0.026939 0.014444
1.80654 8.42116 12.17176 -0.086933 0.031877 -0.049098
2.68258 5.63446 8.39551 0.066720 0.022136 -0.084192
0.26254 6.26723 7.65904 -0.018556 0.062226 -0.091229
8.99229 5.24572 15.89637 0.014790 -0.157955 0.327549
5.41966 9.63397 2.44706 0.011272 -0.010365 0.000733
5.59094 0.79048 10.34187 0.086666 -0.040092 0.237468
7.94797 1.90773 6.00750 -0.028339 0.032224 0.024269
7.64040 1.95285 13.02706 0.030252 -0.016334 0.036800
6.32127 2.31611 2.53522 -0.015132 0.020098 -0.003964
6.40232 3.17232 9.60885 0.086213 -0.059898 0.177887
8.54868 4.34355 6.64167 -0.014503 -0.095054 -0.048540
8.98084 4.16899 13.72878 -0.044198 -0.024296 -0.039024
9.48451 3.21744 4.35364 0.059031 -0.030468 -0.015728
9.20524 3.18990 11.41077 1.074872 -0.325458 -1.733719
6.96219 3.95791 4.55639 -0.049985 0.014031 -0.002410
6.86396 4.24422 12.05302 0.018091 0.012892 0.017737
7.37668 0.95853 8.42851 -0.084334 0.024421 0.067480
6.50716 0.95581 15.24705 0.023944 0.048696 0.082026
4.93530 1.82047 7.91530 0.067708 0.014834 0.073246
3.84085 1.47203 15.51327 0.061821 0.031597 0.084650
5.38295 4.77343 2.47535 -0.005449 -0.000355 -0.021101
5.71103 5.65066 10.26152 -0.176063 0.053690 -0.337495
8.03299 6.78748 5.88898 -0.033942 0.046374 -0.011736
8.14059 6.99368 13.72053 -0.022894 -0.006417 -0.039586
6.36138 7.17899 2.51733 0.013266 0.013797 0.001845
6.30128 8.10329 9.62575 -0.003980 0.114408 -0.065985
8.65088 9.21306 6.59520 0.008957 -0.032932 0.003399
8.63833 9.52787 13.90602 -0.013650 0.054041 0.046970
9.58184 8.14126 4.28272 0.068407 -0.024693 0.000547
9.10970 8.08260 11.38462 -0.781768 0.339827 1.745568
7.06457 8.87128 4.48811 -0.063414 0.041823 -0.016996
6.74086 8.83349 12.16321 0.017355 -0.002231 0.011177
7.54638 6.06967 8.42733 -0.015746 -0.010251 -0.018391
6.52938 5.62080 15.30883 0.050396 0.285117 -1.039159
5.05150 6.64868 7.82851 0.000795 0.019506 -0.058797
3.96546 5.85442 15.85693 1.207228 -0.078405 1.760000
5.55495 3.33031 16.25362 -0.522896 -1.428645 -0.435841
5.27327 2.60442 13.65546 0.015849 0.098008 -0.024179
8.07335 7.58500 16.36377 -0.002452 -0.018038 0.038288
1.17769 3.57021 15.77897 -0.080059 0.007291 0.012262
1.62845 6.28502 14.69012 -0.196728 0.128647 -0.104452
6.51081 4.91597 17.76282 -1.739543 -0.641530 4.957517
4.11773 6.35137 18.48107 -11.447856 6.640008 -7.075693
0.98784 1.10046 2.51593 0.003111 -0.016869 -0.009934
1.92887 2.91052 1.70251 0.008111 -0.014862 0.000264
0.91756 5.97300 2.56970 0.010257 0.009902 -0.007712
2.02938 7.68826 1.66312 0.001619 -0.015299 0.008648
5.75480 0.82636 2.53414 0.002664 -0.016449 -0.024668
6.69750 2.58163 1.68004 -0.000233 -0.011436 0.008722
5.75744 5.69562 2.54052 0.012869 0.017285 -0.007613
6.75099 7.43171 1.66419 0.003270 -0.018193 0.009449
5.98824 2.21139 13.10982 0.067503 -0.035705 -0.043880
0.79756 0.13404 14.50754 0.022392 -0.000264 -0.001350
7.47871 8.34807 16.27186 -0.010729 0.004021 0.023037
1.44976 2.63066 15.81838 0.030669 -0.015148 0.001013
1.18588 5.96463 15.49433 0.007674 -0.027627 0.088127
7.32941 5.09749 18.03849 5.199879 1.448817 1.881755
4.74680 5.97824 18.88941 8.655742 -4.874169 4.452901
3.34586 6.82515 17.27602 3.889256 -2.904190 2.005136
-----------------------------------------------------------------------------------
total drift: 0.072639 0.047794 0.027876
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -840.1278002836 eV
energy without entropy= -840.1526894091 energy(sigma->0) = -840.13609666
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.607 0.929 0.473 2.009
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.985 0.501 2.117
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
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 2.049
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 0.636 1.033 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.952 0.476 2.048
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 0.958 0.476 2.058
30 0.627 0.978 0.496 2.102
31 0.635 1.006 0.541 2.182
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 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.238 2.998 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
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 2.991 0.006 4.234
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 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
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 2.957 0.006 4.203
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 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.007 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.004 4.206
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 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 3.001 0.007 4.249
93 1.231 3.007 0.005 4.242
94 1.253 2.845 0.004 4.103
95 1.234 3.018 0.005 4.257
96 1.245 2.985 0.011 4.241
97 1.243 2.956 0.011 4.210
98 1.246 2.956 0.011 4.213
99 1.244 2.963 0.011 4.217
100 1.234 3.127 0.012 4.373
101 1.227 2.953 0.011 4.190
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 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.178 0.009 0.001 0.188
116 0.200 0.012 0.001 0.213
117 0.067 0.001 0.000 0.068
--------------------------------------------------
tot 108.14 239.52 16.20 363.85
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): 1098.435
User time (sec): 906.582
System time (sec): 191.853
Elapsed time (sec): 1099.013
Maximum memory used (kb): 946916.
Average memory used (kb): N/A
Minor page faults: 306880
Major page faults: 0
Voluntary context switches: 23336