./iterations/neb0_image04_iter28_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 04:50:21
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 0.537- 39 1.63 43 1.64 35 1.65 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.333 0.591 0.619- 39 1.62 99 1.64 51 1.65 94 1.69
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 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 0.839 0.539- 51 1.62 55 1.62 57 1.62 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.651- 92 1.61 97 1.64 82 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.217 0.650- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.576 0.509 0.701- 95 1.62 92 1.63 100 1.67 94 1.74
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.437 0.595- 10 1.62 7 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 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.379 0.688 0.564- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
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 0.924 0.539 0.679- 29 1.67 24 1.69
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.099 0.651- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 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 0.887 0.978 0.594- 17 1.66 28 1.71
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.670 0.580 0.652- 24 1.61 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.426 0.590 0.680- 10 1.69 31 1.74
95 0.558 0.345 0.693- 30 1.61 31 1.62
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.176 0.645 0.629- 114 0.97 10 1.64
100 0.665 0.501 0.762- 115 0.98 31 1.67
101 0.410 0.653 0.786- 116 1.00 117 1.04
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.119 0.614 0.660- 99 0.97
115 0.762 0.528 0.766- 100 0.98
116 0.499 0.610 0.797- 101 1.00
117 0.407 0.655 0.741- 101 1.04
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
0.302710540 0.087882560 0.608678360
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343835010 0.347453920 0.536808280
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.333267850 0.591192830 0.619188410
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344203000 0.838552620 0.539198520
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813191640 0.121663430 0.616816760
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836678510 0.352941260 0.535847130
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.816738040 0.656566450 0.651034370
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839686320 0.856147670 0.544662290
0.965590620 0.387163820 0.650714290
0.542027810 0.216906740 0.650229890
0.576254190 0.509070120 0.701255580
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302339210 0.187017180 0.552110010
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357480810 0.437241370 0.595352900
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196467760 0.406788180 0.513807360
0.265553040 0.071117070 0.356231120
0.150646970 0.071801430 0.637268410
0.012226590 0.145558030 0.336063180
0.896069660 0.230860860 0.658322580
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.379000390 0.687723390 0.564473740
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374941420 0.943783340 0.591366940
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185242460 0.864394610 0.519658640
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924412580 0.539255710 0.679138400
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784231920 0.200455830 0.555937160
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920502090 0.428840770 0.585919930
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704149160 0.436036510 0.514492520
0.757023620 0.098367930 0.359767150
0.666963480 0.098550490 0.651052030
0.506479600 0.186823210 0.337860890
0.393872130 0.148251970 0.662267080
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835476550 0.718298610 0.585650220
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886566920 0.978431080 0.593512530
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691486750 0.907015370 0.519223990
0.774439330 0.622893030 0.359716800
0.670245070 0.579668290 0.651959320
0.518404930 0.682313640 0.334156250
0.426345330 0.590370620 0.679823530
0.558196190 0.345023170 0.692911860
0.541925930 0.268585420 0.583259060
0.829097550 0.778705910 0.698616370
0.121359270 0.365708450 0.673005040
0.175788440 0.644856370 0.628624500
0.664508530 0.501456920 0.762473520
0.410249510 0.652753790 0.785578120
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
0.614990360 0.227719760 0.559880100
0.080964950 0.014402060 0.619005130
0.768523290 0.857355520 0.694918340
0.148715730 0.269147610 0.674669720
0.119397680 0.613534460 0.660353190
0.761741900 0.527757590 0.765535320
0.498809640 0.609797850 0.797267180
0.407362490 0.654901140 0.741124030
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
0.30271054 0.08788256 0.60867836
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34383501 0.34745392 0.53680828
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33326785 0.59119283 0.61918841
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34420300 0.83855262 0.53919852
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81319164 0.12166343 0.61681676
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83667851 0.35294126 0.53584713
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81673804 0.65656645 0.65103437
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83968632 0.85614767 0.54466229
0.96559062 0.38716382 0.65071429
0.54202781 0.21690674 0.65022989
0.57625419 0.50907012 0.70125558
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30233921 0.18701718 0.55211001
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35748081 0.43724137 0.59535290
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19646776 0.40678818 0.51380736
0.26555304 0.07111707 0.35623112
0.15064697 0.07180143 0.63726841
0.01222659 0.14555803 0.33606318
0.89606966 0.23086086 0.65832258
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37900039 0.68772339 0.56447374
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37494142 0.94378334 0.59136694
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18524246 0.86439461 0.51965864
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92441258 0.53925571 0.67913840
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78423192 0.20045583 0.55593716
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92050209 0.42884077 0.58591993
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70414916 0.43603651 0.51449252
0.75702362 0.09836793 0.35976715
0.66696348 0.09855049 0.65105203
0.50647960 0.18682321 0.33786089
0.39387213 0.14825197 0.66226708
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83547655 0.71829861 0.58565022
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88656692 0.97843108 0.59351253
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69148675 0.90701537 0.51922399
0.77443933 0.62289303 0.35971680
0.67024507 0.57966829 0.65195932
0.51840493 0.68231364 0.33415625
0.42634533 0.59037062 0.67982353
0.55819619 0.34502317 0.69291186
0.54192593 0.26858542 0.58325906
0.82909755 0.77870591 0.69861637
0.12135927 0.36570845 0.67300504
0.17578844 0.64485637 0.62862450
0.66450853 0.50145692 0.76247352
0.41024951 0.65275379 0.78557812
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
0.61499036 0.22771976 0.55988010
0.08096495 0.01440206 0.61900513
0.76852329 0.85735552 0.69491834
0.14871573 0.26914761 0.67466972
0.11939768 0.61353446 0.66035319
0.76174190 0.52775759 0.76553532
0.49880964 0.60979785 0.79726718
0.40736249 0.65490114 0.74112403
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94970837 0.85635579 14.25992184
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35043836 3.38570218 12.57617261
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.24746858 5.76077212 14.50614793
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35402418 8.17112507 12.63217038
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92399956 1.18552739 14.45058567
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15286314 3.43917258 12.55365509
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.95855682 6.39779359 15.25222489
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18217220 8.34257686 12.76017384
9.40902399 3.77264815 15.24472616
5.28169243 2.11360868 15.23337779
5.61520523 4.96054215 16.42879133
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94609001 1.82235525 12.93465664
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48340741 4.26061983 13.94773723
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91444472 3.96387420 12.03731441
2.58763380 0.69298749 8.34566869
1.46795228 0.69965611 14.92972038
0.11913981 1.41836402 7.87318064
8.73158951 2.24958210 15.42297074
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.69310108 6.70139678 13.22431015
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65354918 9.19652688 13.85435543
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80506181 8.42293769 12.17439633
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00777199 5.25468020 15.91063711
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64180678 1.95330575 13.02431788
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.96966693 4.17876169 13.72674463
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86145474 4.24887929 12.05336612
7.37668040 0.95852859 8.42850966
6.49910558 0.96030751 15.25263862
4.93529930 1.82046514 7.91529682
3.83801607 1.44461464 15.51538122
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.14115086 6.99933151 13.72042595
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63899177 9.53414554 13.90462163
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73806817 8.83824801 12.16421349
7.54638465 6.06966901 8.42733008
6.53108244 5.64847331 15.27389432
5.05150353 6.64868245 7.82850569
4.15444533 5.75276024 15.92668812
5.43924230 3.36201618 16.23331732
5.28069968 2.61718228 13.66440661
8.07899184 7.58795957 16.36696076
1.18256356 3.56358016 15.76694672
1.71293881 6.28368682 14.72721363
6.47518376 4.88635669 17.86298564
3.99760251 6.36064181 18.40427281
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
5.99266286 2.21897421 13.11669182
0.78894838 0.14033828 14.50185410
7.48873687 8.35434654 16.28032450
1.44913366 2.62266044 15.80594631
1.16344920 5.97847611 15.47054322
7.42265683 5.14263884 17.93471651
4.86056075 5.94206539 18.67812037
3.96947046 6.38156628 17.36281662
--------------------------------------------------------------------------------------------------------
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 426164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12098. 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 1364 (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) : 0.4232835E+04 (-0.2386060E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -76038.55638033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81196126
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02038377
eigenvalues EBANDS = -1927.75495847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.83548556 eV
energy without entropy = 4232.81510179 energy(sigma->0) = 4232.82869097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661579E+04 (-0.4566959E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -76038.55638033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81196126
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01602583
eigenvalues EBANDS = -6589.33008253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.74399644 eV
energy without entropy = -428.76002227 energy(sigma->0) = -428.74933838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133417E+03 (-0.5110791E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -76038.55638033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81196126
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159754
eigenvalues EBANDS = -7102.66734439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.08568659 eV
energy without entropy = -942.09728413 energy(sigma->0) = -942.08955244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1229522E+02 (-0.1224832E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -76038.55638033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81196126
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159610
eigenvalues EBANDS = -7114.96256708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.38091073 eV
energy without entropy = -954.39250683 energy(sigma->0) = -954.38477609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4042772E+00 (-0.4037070E+00)
number of electron 560.0000004 magnetization
augmentation part 51.8792157 magnetization
Broyden mixing:
rms(total) = 0.81142E+01 rms(broyden)= 0.81085E+01
rms(prec ) = 0.84263E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -76038.55638033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81196126
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -7115.36684428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.78518794 eV
energy without entropy = -954.79678402 energy(sigma->0) = -954.78905330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081109E+03 (-0.4707585E+02)
number of electron 560.0000008 magnetization
augmentation part 42.2250327 magnetization
Broyden mixing:
rms(total) = 0.37576E+01 rms(broyden)= 0.37553E+01
rms(prec ) = 0.37903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77342.82925384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.67285432
PAW double counting = 45843.26699283 -45446.59708649
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5763.17109090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67425429 eV
energy without entropy = -846.68585016 energy(sigma->0) = -846.67811958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4563263E+00 (-0.1435924E+01)
number of electron 560.0000010 magnetization
augmentation part 41.5498656 magnetization
Broyden mixing:
rms(total) = 0.14586E+01 rms(broyden)= 0.14583E+01
rms(prec ) = 0.14865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.2760 1.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77549.14421862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.67852871
PAW double counting = 65387.95556143 -64990.92620454
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5567.76492482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21792803 eV
energy without entropy = -846.22952394 energy(sigma->0) = -846.22179333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3268715E+00 (-0.9717505E-01)
number of electron 560.0000009 magnetization
augmentation part 41.7607529 magnetization
Broyden mixing:
rms(total) = 0.59622E+00 rms(broyden)= 0.59620E+00
rms(prec ) = 0.61341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0855 1.0855 2.5007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77645.80964254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.60192628
PAW double counting = 75323.11241048 -74926.13353800
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5474.64554255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89105650 eV
energy without entropy = -845.90265241 energy(sigma->0) = -845.89492181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4138811E-01 (-0.4155403E-01)
number of electron 560.0000009 magnetization
augmentation part 41.6855106 magnetization
Broyden mixing:
rms(total) = 0.85856E-01 rms(broyden)= 0.85809E-01
rms(prec ) = 0.96281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
2.5203 1.3645 1.0327 1.0327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77770.16396605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47979490
PAW double counting = 83150.42868096 -82754.01909383
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5355.55841419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84966839 eV
energy without entropy = -845.86126430 energy(sigma->0) = -845.85353369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6050078E-02 (-0.7153987E-02)
number of electron 560.0000009 magnetization
augmentation part 41.6452851 magnetization
Broyden mixing:
rms(total) = 0.60913E-01 rms(broyden)= 0.60885E-01
rms(prec ) = 0.69039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
2.5529 1.6072 1.0191 1.0191 0.6609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77792.71586749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00654486
PAW double counting = 82741.41040799 -82344.96531929
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5333.57481436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85571847 eV
energy without entropy = -845.86731438 energy(sigma->0) = -845.85958377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6351021E-03 (-0.6561591E-03)
number of electron 560.0000009 magnetization
augmentation part 41.6572783 magnetization
Broyden mixing:
rms(total) = 0.34741E-01 rms(broyden)= 0.34738E-01
rms(prec ) = 0.43513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
2.5157 2.2199 1.0260 1.0260 1.0040 1.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77803.72744005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12027193
PAW double counting = 82533.50767386 -82136.98449754
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5322.75442140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85508337 eV
energy without entropy = -845.86667928 energy(sigma->0) = -845.85894867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2173919E-03 (-0.6717262E-03)
number of electron 560.0000009 magnetization
augmentation part 41.6574491 magnetization
Broyden mixing:
rms(total) = 0.11701E-01 rms(broyden)= 0.11689E-01
rms(prec ) = 0.21078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4962
2.9359 2.5179 1.1415 1.1415 0.9104 0.9129 0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77821.30497706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26996386
PAW double counting = 82200.82718777 -81804.23600689
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5305.39479827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85530076 eV
energy without entropy = -845.86689667 energy(sigma->0) = -845.85916606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2577389E-02 (-0.4385758E-03)
number of electron 560.0000009 magnetization
augmentation part 41.6623528 magnetization
Broyden mixing:
rms(total) = 0.13459E-01 rms(broyden)= 0.13453E-01
rms(prec ) = 0.17741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
3.1048 2.5465 1.1408 1.1408 1.1484 1.1484 0.8890 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77834.53964007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34523319
PAW double counting = 82093.51091651 -81696.87060358
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5292.28711402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85787815 eV
energy without entropy = -845.86947406 energy(sigma->0) = -845.86174345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3732300E-02 (-0.3044146E-03)
number of electron 560.0000009 magnetization
augmentation part 41.6618106 magnetization
Broyden mixing:
rms(total) = 0.94192E-02 rms(broyden)= 0.94102E-02
rms(prec ) = 0.12336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
3.4219 2.4403 2.1550 1.1768 1.1768 0.9181 1.0309 1.0050 1.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77842.45522952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37251071
PAW double counting = 82140.77881361 -81744.13797086
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.40306422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86161045 eV
energy without entropy = -845.87320636 energy(sigma->0) = -845.86547575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4573575E-02 (-0.1333141E-03)
number of electron 560.0000009 magnetization
augmentation part 41.6597491 magnetization
Broyden mixing:
rms(total) = 0.41652E-02 rms(broyden)= 0.41588E-02
rms(prec ) = 0.58637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7007
4.7109 2.7476 2.4876 1.0909 1.0909 1.0802 1.0802 0.9170 0.9170 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77851.34718700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40931233
PAW double counting = 82236.64176330 -81840.00881819
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5275.54458430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86618402 eV
energy without entropy = -845.87777994 energy(sigma->0) = -845.87004933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2138818E-02 (-0.3884960E-04)
number of electron 560.0000009 magnetization
augmentation part 41.6587223 magnetization
Broyden mixing:
rms(total) = 0.38328E-02 rms(broyden)= 0.38317E-02
rms(prec ) = 0.45157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7142
5.2919 2.8099 2.4741 1.0318 1.0318 1.0344 1.0344 1.1919 1.1331 0.9070
0.9165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77855.59532741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41391962
PAW double counting = 82251.01714587 -81854.38765506
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5271.29973569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86832284 eV
energy without entropy = -845.87991875 energy(sigma->0) = -845.87218815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1040814E-02 (-0.2749505E-04)
number of electron 560.0000009 magnetization
augmentation part 41.6588196 magnetization
Broyden mixing:
rms(total) = 0.27353E-02 rms(broyden)= 0.27330E-02
rms(prec ) = 0.31929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
5.6281 2.8103 2.4564 1.3117 1.3117 0.9938 0.9938 1.2022 1.0580 1.0580
0.8598 0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77856.83728151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41019704
PAW double counting = 82237.91494028 -81841.28619736
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5270.05435193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86936366 eV
energy without entropy = -845.88095957 energy(sigma->0) = -845.87322896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.7144234E-03 (-0.3593441E-05)
number of electron 560.0000009 magnetization
augmentation part 41.6591217 magnetization
Broyden mixing:
rms(total) = 0.13649E-02 rms(broyden)= 0.13646E-02
rms(prec ) = 0.17437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8587
6.8263 3.1669 2.5000 2.5000 1.1816 1.1816 1.0473 1.0473 0.8847 0.9558
0.9558 0.9578 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77857.52845259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40687538
PAW double counting = 82227.50329182 -81830.87506137
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5269.36006116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87007808 eV
energy without entropy = -845.88167399 energy(sigma->0) = -845.87394338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5852273E-03 (-0.3829210E-05)
number of electron 560.0000009 magnetization
augmentation part 41.6593281 magnetization
Broyden mixing:
rms(total) = 0.70155E-03 rms(broyden)= 0.70084E-03
rms(prec ) = 0.85448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8489
7.1342 3.3340 2.5510 2.4906 0.9776 0.9776 1.2262 1.2262 1.0261 1.0261
0.8744 0.8744 1.0833 1.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77858.27167346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40478175
PAW double counting = 82220.96835870 -81824.34110945
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5268.61435067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87066331 eV
energy without entropy = -845.88225922 energy(sigma->0) = -845.87452861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.9859855E-04 (-0.3087435E-05)
number of electron 560.0000009 magnetization
augmentation part 41.6591875 magnetization
Broyden mixing:
rms(total) = 0.65131E-03 rms(broyden)= 0.65016E-03
rms(prec ) = 0.73326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7970
7.3174 3.4145 2.7670 2.4751 1.2506 1.2506 0.9764 0.9764 1.1209 1.1209
0.9422 0.9422 0.8925 0.8925 0.6158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77858.37512179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40639823
PAW double counting = 82222.51958311 -81825.89199405
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5268.51295724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87076190 eV
energy without entropy = -845.88235782 energy(sigma->0) = -845.87462721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4423158E-04 (-0.2899159E-06)
number of electron 560.0000009 magnetization
augmentation part 41.6592853 magnetization
Broyden mixing:
rms(total) = 0.54987E-03 rms(broyden)= 0.54984E-03
rms(prec ) = 0.60173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8117
7.4292 3.6442 2.7695 2.4443 1.5367 0.9662 0.9662 1.2102 1.2102 1.0364
1.0364 1.0621 1.0621 0.8730 0.8703 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77858.41496966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40651265
PAW double counting = 82221.68777865 -81825.05921555
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5268.47424205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87080614 eV
energy without entropy = -845.88240205 energy(sigma->0) = -845.87467144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2911470E-04 (-0.2557071E-06)
number of electron 560.0000009 magnetization
augmentation part 41.6593228 magnetization
Broyden mixing:
rms(total) = 0.22114E-03 rms(broyden)= 0.22095E-03
rms(prec ) = 0.25846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8959
7.8664 4.6420 2.9113 2.5015 2.1756 0.9747 0.9747 1.2157 1.2157 0.9750
0.9750 1.0109 1.0109 1.0339 1.0339 0.8561 0.8561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77858.45054605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40683049
PAW double counting = 82223.58726339 -81826.95808266
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5268.43963024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87083525 eV
energy without entropy = -845.88243117 energy(sigma->0) = -845.87470056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1160888E-04 (-0.1420864E-06)
number of electron 560.0000009 magnetization
augmentation part 41.6592733 magnetization
Broyden mixing:
rms(total) = 0.12044E-03 rms(broyden)= 0.12029E-03
rms(prec ) = 0.13971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8816
7.8576 4.7891 2.8733 2.4947 2.4215 1.3093 1.3093 0.9797 0.9797 1.0778
1.0778 1.1548 0.9929 0.9929 1.0059 0.8524 0.8504 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77858.50370671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40774447
PAW double counting = 82224.04984456 -81827.42039532
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5268.38766368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87084686 eV
energy without entropy = -845.88244277 energy(sigma->0) = -845.87471216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2329107E-05 (-0.6672398E-07)
number of electron 560.0000009 magnetization
augmentation part 41.6592733 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.25456292
-Hartree energ DENC = -77858.52247818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40802015
PAW double counting = 82224.47318880 -81827.84390073
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5268.36900905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87084919 eV
energy without entropy = -845.88244510 energy(sigma->0) = -845.87471449
--------------------------------------------------------------------------------------------------------
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 -90.2887 2 -90.2880 3 -90.2215 4 -89.9551 5 -90.0590
6 -90.2164 7 -90.3825 8 -90.1788 9 -90.2343 10 -90.3073
11 -89.9285 12 -90.4143 13 -90.2044 14 -90.2941 15 -90.4345
16 -90.2695 17 -91.1987 18 -89.9683 19 -90.3663 20 -90.1879
21 -90.4507 22 -90.2270 23 -90.1657 24 -90.6601 25 -89.9482
26 -90.5515 27 -90.1826 28 -91.2206 29 -90.8205 30 -90.6102
31 -91.0458 32 -75.4459 33 -76.2869 34 -76.1434 35 -75.9981
36 -76.4590 37 -76.1031 38 -76.1374 39 -75.8647 40 -76.0590
41 -76.2155 42 -76.0681 43 -75.7049 44 -76.1795 45 -76.2966
46 -76.1819 47 -76.7334 48 -75.4738 49 -75.9794 50 -76.0974
51 -76.0944 52 -76.4292 53 -76.2074 54 -76.1516 55 -76.1889
56 -76.0475 57 -76.2966 58 -76.0484 59 -76.3351 60 -76.1131
61 -76.0677 62 -76.5565 63 -75.4744 64 -76.4779 65 -76.1258
66 -76.9056 67 -76.5097 68 -76.4092 69 -76.1109 70 -76.6026
71 -76.0701 72 -76.3573 73 -76.0540 74 -76.5322 75 -76.2565
76 -76.7521 77 -76.2736 78 -76.3160 79 -75.4989 80 -76.0915
81 -76.0839 82 -76.5369 83 -76.4943 84 -76.2246 85 -76.1525
86 -76.9451 87 -76.0470 88 -76.5267 89 -76.0368 90 -76.4772
91 -76.1687 92 -76.4030 93 -76.1780 94 -76.3739 95 -76.5987
96 -76.4426 97 -76.3494 98 -76.3641 99 -76.0256 100 -76.4393
101 -74.6888 102 -38.9334 103 -40.6699 104 -38.9698 105 -40.6272
106 -38.9457 107 -40.7149 108 -38.9742 109 -40.6976 110 -40.4147
111 -40.2956 112 -40.6149 113 -40.2358 114 -40.0819 115 -40.5349
116 -38.6619 117 -38.1349
E-fermi : -1.2652 XC(G=0): -6.1433 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.8324 2.00000
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5 -21.6340 2.00000
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250 -3.2499 2.00000
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255 -3.1579 2.00000
256 -3.1355 2.00000
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258 -3.0950 2.00000
259 -3.0699 2.00000
260 -3.0590 2.00000
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262 -3.0237 2.00000
263 -3.0054 2.00000
264 -2.9911 2.00000
265 -2.9692 2.00000
266 -2.9625 2.00000
267 -2.9356 2.00000
268 -2.8583 2.00000
269 -2.8336 2.00000
270 -2.7993 2.00000
271 -2.7904 2.00000
272 -2.7262 2.00000
273 -2.6884 2.00000
274 -2.6529 2.00000
275 -2.5648 2.00000
276 -2.5545 2.00000
277 -2.5033 2.00000
278 -2.4545 2.00000
279 -2.4277 2.00000
280 -1.4337 2.00022
281 2.4348 -0.00000
282 3.1198 -0.00000
283 3.3686 -0.00000
284 3.7046 -0.00000
285 4.3404 0.00000
286 4.4524 0.00000
287 4.4776 0.00000
288 4.4890 0.00000
289 4.5528 0.00000
290 4.6786 0.00000
291 4.8311 0.00000
292 4.8925 0.00000
293 5.1603 0.00000
294 5.1919 0.00000
295 5.2339 0.00000
296 5.2955 0.00000
297 5.3324 0.00000
298 5.3691 0.00000
299 5.4191 0.00000
300 5.4731 0.00000
301 5.5833 0.00000
302 5.6482 0.00000
303 5.6734 0.00000
304 5.7266 0.00000
305 5.7653 0.00000
306 5.8552 0.00000
307 5.9164 0.00000
308 6.0217 0.00000
309 6.0230 0.00000
310 6.0998 0.00000
311 6.2031 0.00000
312 6.2299 0.00000
313 6.2343 0.00000
314 6.2479 0.00000
315 6.2967 0.00000
316 6.3279 0.00000
317 6.3626 0.00000
318 6.3876 0.00000
319 6.3961 0.00000
320 6.4283 0.00000
321 6.5402 0.00000
322 6.5503 0.00000
323 6.5911 0.00000
324 6.6159 0.00000
325 6.6472 0.00000
326 6.6601 0.00000
327 6.6719 0.00000
328 6.7478 0.00000
329 6.7713 0.00000
330 6.7962 0.00000
331 6.8167 0.00000
332 6.8379 0.00000
333 6.8658 0.00000
334 6.8863 0.00000
335 6.9146 0.00000
336 6.9358 0.00000
337 6.9675 0.00000
338 6.9926 0.00000
339 7.0704 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9055 2.00000
3 -21.7845 2.00000
4 -21.7311 2.00000
5 -21.6818 2.00000
6 -21.5768 2.00000
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339 7.0594 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
19.208 26.803 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.803 37.408 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.004 -0.005 7.988 -0.000 0.000 14.907 -0.001 0.000
-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.906
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.014 0.076 -0.081 -0.007 -0.034
-7.078 3.882 -0.118 -0.009 -0.043 0.047 0.004 0.019
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.014 -0.009 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.043 -0.120 0.021 5.977 0.046 -0.009 -1.965
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-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57492.15385 57454.13150-69020.21939 -35.17586 380.75646 -142.88342
Hartree 67453.44053 67154.93873-56749.79245 16.21850 424.50748 -92.33345
E(xc) -2610.37188 -2608.96304 -2610.25346 0.64797 -0.11050 -0.42368
Local ************************117865.52063 32.37022 -824.17378 200.86693
n-local -800.58870 -794.36983 -781.99323 -9.97499 -5.25507 1.32904
augment 335.36491 331.87522 329.87900 0.48064 1.82554 1.91518
Kinetic 10528.87968 10474.95276 10439.09913 6.31572 27.33420 26.36888
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4922107 -24.0087092 -44.1625855 10.8821839 4.8843366 -5.1605231
in kB -15.4795850 -17.2920720 -31.8077328 7.8378020 3.5179026 -3.7168236
external PRESSURE = -21.5264633 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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0.901E+02 -.152E+03 -.711E+03 -.998E+02 0.175E+03 0.684E+03 0.101E+02 -.229E+02 0.267E+02 -.181E-04 0.232E-03 0.896E-03
-.586E+02 0.260E+02 -.927E+03 0.392E+02 -.419E+02 0.951E+03 0.187E+02 0.166E+02 -.246E+02 -.101E-03 0.456E-04 0.733E-03
0.127E+03 -.117E+03 -.764E+03 -.159E+03 0.132E+03 0.787E+03 0.326E+02 -.151E+02 -.237E+02 -.585E-03 0.283E-03 0.816E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 0.355E-05 -.222E-04 -.176E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.112E-04 -.407E-04 -.498E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.165E-04 0.125E-04 0.852E-05
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.914E-05 0.374E-04 -.803E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.284E-05 -.223E-04 0.975E-06
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.762E-05 -.473E-04 -.193E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.152E-04 -.319E-05 0.304E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.240E-06 0.454E-04 -.400E-04
-.318E+02 0.389E+02 -.268E+02 0.374E+02 -.420E+02 0.222E+02 -.559E+01 0.308E+01 0.455E+01 0.133E-04 -.325E-04 0.271E-04
0.451E+02 0.547E+02 -.958E+02 -.509E+02 -.593E+02 0.924E+02 0.574E+01 0.464E+01 0.335E+01 0.179E-04 -.199E-04 0.782E-04
0.470E+02 -.764E+02 -.146E+03 -.519E+02 0.831E+02 0.145E+03 0.496E+01 -.666E+01 0.487E+00 -.691E-05 -.706E-04 0.963E-04
-.246E+02 0.750E+02 -.162E+03 0.270E+02 -.829E+02 0.162E+03 -.240E+01 0.780E+01 -.445E+00 0.104E-04 0.151E-04 0.178E-03
0.345E+02 -.476E+01 -.195E+03 -.392E+02 0.228E+01 0.201E+03 0.483E+01 0.244E+01 -.625E+01 -.632E-05 0.291E-04 0.193E-03
-.885E+02 -.192E+02 -.155E+03 0.956E+02 0.213E+02 0.156E+03 -.767E+01 -.192E+01 -.847E+00 0.127E-04 0.301E-04 0.793E-04
-.511E+02 0.157E+02 -.148E+03 0.567E+02 -.183E+02 0.150E+03 -.642E+01 0.311E+01 -.240E+01 -.106E-03 0.388E-04 0.769E-04
0.249E+02 -.363E+02 -.895E+02 -.256E+02 0.367E+02 0.856E+02 0.563E+00 -.351E+00 0.611E+01 -.648E-04 0.540E-04 0.183E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.562E+02 0.804E+02 -.924E-13 -.284E-13 0.276E-11 0.134E+03 0.563E+02 -.803E+02 -.638E-03 0.865E-04 0.209E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.007759 0.077103 0.090452
3.62532 1.19678 7.19420 -0.073971 -0.051195 -0.063241
2.94971 0.85636 14.25992 -0.027891 0.026043 0.050684
0.96230 3.86229 3.50492 -0.006432 -0.035549 -0.014674
0.89405 3.71081 10.83523 -0.035274 0.492714 -0.525497
3.40850 3.60253 5.35461 -0.014961 0.016456 -0.073265
3.35044 3.38570 12.57617 -0.016879 -0.041078 -0.154528
1.23929 6.13935 8.94711 -0.101535 -0.221274 0.215079
3.68274 6.07182 7.18273 -0.022335 -0.000376 0.041373
3.24747 5.76077 14.50615 0.092116 -0.108417 -0.125295
1.08982 8.71998 3.43246 -0.001603 -0.010227 -0.032245
0.84398 8.52481 10.85858 0.350807 -0.136189 -0.041000
3.48793 8.48349 5.35145 -0.012896 -0.029787 -0.080520
3.35402 8.17113 12.63217 0.030883 -0.064531 -0.019725
6.07189 1.67656 9.05853 0.014500 -0.050037 -0.196074
8.45604 0.95268 7.21879 0.075672 -0.027440 -0.096895
7.92400 1.18553 14.45059 -0.009837 0.072318 -0.012096
5.79779 3.58460 3.47826 0.035588 -0.019741 -0.007728
5.83046 4.12716 10.79817 -0.307769 0.844673 -0.222049
8.23616 3.37556 5.37470 0.017379 0.055626 -0.078549
8.15286 3.43917 12.55366 -0.019236 0.028367 0.007107
6.14379 6.60354 9.02142 -0.064255 -0.079152 0.119134
8.51838 5.88055 7.14556 0.053517 0.022028 0.028920
7.95856 6.39779 15.25222 0.539716 0.155066 -0.098712
5.86898 8.46188 3.45629 0.037657 -0.000050 0.008160
5.73321 9.00119 10.85066 0.308536 -0.638389 0.557791
8.33456 8.27454 5.30321 0.003994 0.005639 -0.103462
8.18217 8.34258 12.76017 0.033729 -0.080314 0.014578
9.40902 3.77265 15.24473 -0.108913 0.064745 -0.012309
5.28169 2.11361 15.23338 0.027532 -0.236962 -0.251801
5.61521 4.96054 16.42879 -0.116876 0.022531 -0.796886
0.68013 0.15666 2.41968 -0.010415 -0.015627 0.015554
0.77674 0.28839 10.27115 -0.121283 0.003709 -0.067341
2.92021 2.35439 6.28671 0.004671 0.010106 0.030776
2.94609 1.82236 12.93466 -0.008733 -0.071795 0.064322
1.48725 2.62644 2.51923 0.006236 0.038471 0.006996
1.50449 2.70336 9.72062 -0.028700 -0.151626 -0.074358
4.05737 4.77897 6.27447 0.022797 -0.073563 -0.011608
3.48341 4.26062 13.94774 0.083868 0.000044 0.099431
4.51547 3.01862 4.31122 0.032143 -0.021269 0.006829
4.35234 3.66185 11.25916 -0.536493 -0.664452 1.337354
2.15280 4.25210 4.55288 -0.041201 0.020994 0.014617
1.91444 3.96387 12.03731 0.023439 -0.001236 -0.034952
2.58763 0.69299 8.34567 0.026516 -0.004497 -0.022271
1.46795 0.69966 14.92972 0.049117 -0.010893 -0.086692
0.11914 1.41836 7.87318 -0.037543 0.026801 -0.030058
8.73159 2.24958 15.42297 -0.047966 0.016670 0.009732
0.47749 5.07869 2.56876 -0.005707 -0.014232 0.020171
0.67346 5.14452 10.10211 -0.265769 0.157785 -0.450558
2.98699 7.24018 6.28258 -0.014922 0.049654 -0.010458
3.69310 6.70140 13.22431 0.243546 -0.046554 0.282231
1.59822 7.43957 2.49717 0.003490 -0.001146 0.016855
1.38621 7.59228 9.65365 -0.030470 0.127426 0.046692
4.09230 9.67716 6.28416 0.019630 -0.029261 0.018563
3.65355 9.19653 13.85436 0.015398 0.072739 0.047854
4.62673 7.89546 4.34654 0.014166 0.003384 0.026986
4.26854 8.48829 11.32903 0.143533 -0.026792 -0.076139
2.25809 9.11915 4.50065 -0.020174 0.025934 0.026619
1.80506 8.42294 12.17440 0.063669 -0.102620 -0.017175
2.68258 5.63446 8.39551 0.059478 0.023012 -0.068796
0.26254 6.26723 7.65904 -0.009966 0.063659 -0.076225
9.00777 5.25468 15.91064 -0.029226 -0.149907 -0.022124
5.41966 9.63397 2.44706 0.010771 -0.014188 0.009408
5.59094 0.79048 10.34187 0.078688 -0.050931 0.234997
7.94797 1.90773 6.00750 -0.026925 0.026621 0.035894
7.64181 1.95331 13.02432 0.011259 -0.021728 0.049067
6.32127 2.31611 2.53522 -0.016988 0.022953 0.006087
6.40232 3.17232 9.60885 0.084730 -0.052700 0.189678
8.54868 4.34355 6.64167 -0.012787 -0.088308 -0.036086
8.96967 4.17876 13.72674 0.046682 0.012638 0.020191
9.48451 3.21744 4.35364 0.053188 -0.031928 -0.003385
9.20524 3.18990 11.41077 1.095757 -0.321884 -1.756729
6.96219 3.95791 4.55639 -0.043460 0.013634 0.010717
6.86145 4.24888 12.05337 0.056430 -0.018396 0.008796
7.37668 0.95853 8.42851 -0.086852 0.025786 0.076407
6.49911 0.96031 15.25264 0.047402 0.136704 0.055984
4.93530 1.82047 7.91530 0.072213 0.016573 0.081597
3.83802 1.44461 15.51538 -0.228584 -0.099064 -0.046323
5.38295 4.77343 2.47535 -0.006237 -0.002032 -0.010667
5.71103 5.65066 10.26152 -0.187087 0.068052 -0.342816
8.03299 6.78748 5.88898 -0.032542 0.040702 0.000468
8.14115 6.99933 13.72043 0.098115 0.135915 -0.163132
6.36138 7.17899 2.51733 0.011573 0.017615 0.010254
6.30128 8.10329 9.62575 -0.002940 0.118866 -0.050035
8.65088 9.21306 6.59520 0.010189 -0.027795 0.015310
8.63899 9.53415 13.90462 -0.053897 0.062521 0.059908
9.58184 8.14126 4.28272 0.062610 -0.026396 0.012428
9.10970 8.08260 11.38462 -0.785140 0.366411 1.727400
7.06457 8.87128 4.48811 -0.057429 0.041081 -0.004953
6.73807 8.83825 12.16421 0.052033 -0.020362 0.019575
7.54638 6.06967 8.42733 -0.020395 -0.008341 -0.007208
6.53108 5.64847 15.27389 0.016808 -0.112209 -0.329263
5.05150 6.64868 7.82851 0.005327 0.021295 -0.047728
4.15445 5.75276 15.92669 0.506921 -0.438282 0.032945
5.43924 3.36202 16.23332 -0.045637 -0.419850 -0.118926
5.28070 2.61718 13.66441 -0.008740 0.045828 -0.155035
8.07899 7.58796 16.36696 -0.005494 0.031216 0.088918
1.18256 3.56358 15.76695 0.073544 0.043520 0.006585
1.71294 6.28369 14.72721 0.353860 0.043716 0.335742
6.47518 4.88636 17.86299 -0.633876 0.712733 -0.076209
3.99760 6.36064 18.40427 0.577786 -0.174753 -0.888651
0.98784 1.10046 2.51593 0.002959 -0.015828 -0.012841
1.92887 2.91052 1.70251 0.007321 -0.015360 -0.003767
0.91756 5.97300 2.56970 0.009755 0.009595 -0.010355
2.02938 7.68826 1.66312 0.000429 -0.015313 0.006106
5.75480 0.82636 2.53414 0.003427 -0.014168 -0.027595
6.69750 2.58163 1.68004 0.000247 -0.011377 0.002768
5.75744 5.69562 2.54052 0.013416 0.016950 -0.010540
6.75099 7.43171 1.66419 0.004332 -0.019357 0.005335
5.99266 2.21897 13.11669 0.001336 -0.038631 0.002530
0.78895 0.14034 14.50185 0.009314 0.017701 0.019125
7.48874 8.35435 16.28032 -0.003722 0.037353 0.015451
1.44913 2.62266 15.80595 0.018906 -0.055718 0.001811
1.16345 5.97848 15.47054 0.115344 -0.039472 0.175037
7.42266 5.14264 17.93472 -0.669490 0.206706 -0.308196
4.86056 5.94207 18.67812 -0.788932 0.530601 -0.283122
3.96947 6.38157 17.36282 -0.087372 0.023561 2.227490
-----------------------------------------------------------------------------------
total drift: 0.069717 0.055566 0.050523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8708491890 eV
energy without entropy= -845.8824451034 energy(sigma->0) = -845.87471449
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.112
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.946 0.473 2.036
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.515 2.123
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.471 2.038
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.032 0.558 2.227
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.954 0.477 2.052
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.600 0.896 0.435 1.931
29 0.623 0.955 0.472 2.051
30 0.628 0.980 0.500 2.108
31 0.611 0.917 0.449 1.977
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.005 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.237 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.959 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 1.235 2.984 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.946 0.006 4.193
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.990 0.007 4.239
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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.949 0.007 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.008 4.225
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.005 4.205
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.187
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 2.996 0.007 4.243
93 1.231 3.007 0.005 4.242
94 1.236 2.944 0.005 4.184
95 1.232 3.007 0.005 4.244
96 1.245 2.985 0.010 4.240
97 1.243 2.957 0.011 4.211
98 1.246 2.959 0.011 4.216
99 1.243 2.960 0.010 4.213
100 1.239 2.945 0.009 4.193
101 1.251 2.901 0.013 4.164
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 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.146 0.005 0.000 0.152
116 0.149 0.005 0.000 0.154
117 0.135 0.005 0.000 0.140
--------------------------------------------------
tot 108.08 239.19 16.06 363.33
total amount of memory used by VASP MPI-rank0 426164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12098. 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): 1082.331
User time (sec): 899.050
System time (sec): 183.282
Elapsed time (sec): 1082.896
Maximum memory used (kb): 944016.
Average memory used (kb): N/A
Minor page faults: 331689
Major page faults: 0
Voluntary context switches: 22699