iterations/neb0_image07_iter73_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 23:43:11
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.595 0.613- 39 1.61 51 1.63 99 1.63 94 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.661 0.654- 92 1.63 97 1.65 82 1.67 62 1.69
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.538 0.227 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.596 0.504 0.719- 95 1.64 92 1.66 100 1.67 101 1.68
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.351 0.439 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.371 0.688 0.560- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.868 0.520- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.924 0.542 0.679- 29 1.67 24 1.69
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.557- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.430 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.438 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.664 0.109 0.654- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.153 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.825 0.719 0.587- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.879 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.589 0.665- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.606 0.673- 117 0.96 10 1.63
95 0.550 0.351 0.698- 30 1.61 31 1.64
96 0.540 0.278 0.585- 110 0.99 30 1.66
97 0.838 0.787 0.700- 112 0.97 24 1.65
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.161 0.650 0.625- 114 0.97 10 1.63
100 0.723 0.466 0.765- 115 0.97 31 1.67
101 0.489 0.581 0.765- 116 0.98 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.231 0.563- 96 0.99
111 0.080 0.016 0.619- 45 0.98
112 0.773 0.862 0.697- 97 0.97
113 0.148 0.273 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.97
115 0.801 0.528 0.765- 100 0.97
116 0.530 0.582 0.803- 101 0.98
117 0.371 0.653 0.706- 94 0.96
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)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.302303760 0.089186960 0.609057270
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342004370 0.347764300 0.536609760
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316613600 0.594665590 0.613483230
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340836120 0.841877580 0.538589060
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809361820 0.124886580 0.617960660
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833749890 0.354141410 0.536202160
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812945740 0.660835330 0.654311760
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835599520 0.856863750 0.545541750
0.963097380 0.389407510 0.650931980
0.538119950 0.226583510 0.652699900
0.596426180 0.504337960 0.719222930
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303045810 0.186528490 0.551797320
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.351390120 0.439353560 0.594558100
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193654260 0.405997700 0.513938260
0.262802610 0.072679470 0.356440280
0.149931370 0.072732410 0.637065580
0.009476160 0.147120430 0.336272340
0.896815190 0.232186840 0.658494810
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371456800 0.688098770 0.560350250
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373777040 0.944544050 0.591831700
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181913710 0.868347880 0.519979280
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.924155140 0.542059140 0.678751820
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780412880 0.202015970 0.556740360
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917627520 0.430069650 0.586232940
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702176590 0.437572330 0.514466260
0.754273190 0.099930330 0.359976310
0.664213430 0.108701070 0.653678720
0.503729170 0.188385610 0.338070050
0.390241750 0.152630940 0.662738430
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825398680 0.719340900 0.587483690
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878652800 0.979272090 0.595179000
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688378180 0.907606970 0.519304440
0.771688900 0.624455430 0.359925960
0.663308270 0.589459640 0.664641030
0.515654500 0.683876040 0.334365410
0.404690380 0.606277480 0.672588030
0.550437790 0.350631670 0.697904610
0.539772960 0.278103830 0.585317180
0.838090860 0.786576990 0.699983540
0.119973990 0.369731700 0.672780000
0.161019370 0.650094840 0.625059770
0.722978700 0.466298970 0.764623070
0.489203260 0.580822390 0.765339860
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.610824280 0.230983070 0.562719920
0.079745950 0.015751590 0.619001110
0.772950590 0.861883310 0.697452770
0.147733250 0.273297060 0.673994910
0.112246790 0.615583480 0.658383240
0.800675240 0.528322950 0.765061560
0.529989910 0.582235280 0.803358810
0.371152380 0.653081770 0.706088400
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)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30230376 0.08918696 0.60905727
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34200437 0.34776430 0.53660976
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31661360 0.59466559 0.61348323
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34083612 0.84187758 0.53858906
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80936182 0.12488658 0.61796066
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83374989 0.35414141 0.53620216
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81294574 0.66083533 0.65431176
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83559952 0.85686375 0.54554175
0.96309738 0.38940751 0.65093198
0.53811995 0.22658351 0.65269990
0.59642618 0.50433796 0.71922293
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30304581 0.18652849 0.55179732
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35139012 0.43935356 0.59455810
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19365426 0.40599770 0.51393826
0.26280261 0.07267947 0.35644028
0.14993137 0.07273241 0.63706558
0.00947616 0.14712043 0.33627234
0.89681519 0.23218684 0.65849481
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37145680 0.68809877 0.56035025
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37377704 0.94454405 0.59183170
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18191371 0.86834788 0.51997928
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92415514 0.54205914 0.67875182
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78041288 0.20201597 0.55674036
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91762752 0.43006965 0.58623294
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70217659 0.43757233 0.51446626
0.75427319 0.09993033 0.35997631
0.66421343 0.10870107 0.65367872
0.50372917 0.18838561 0.33807005
0.39024175 0.15263094 0.66273843
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82539868 0.71934090 0.58748369
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87865280 0.97927209 0.59517900
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68837818 0.90760697 0.51930444
0.77168890 0.62445543 0.35992596
0.66330827 0.58945964 0.66464103
0.51565450 0.68387604 0.33436541
0.40469038 0.60627748 0.67258803
0.55043779 0.35063167 0.69790461
0.53977296 0.27810383 0.58531718
0.83809086 0.78657699 0.69998354
0.11997399 0.36973170 0.67278000
0.16101937 0.65009484 0.62505977
0.72297870 0.46629897 0.76462307
0.48920326 0.58082239 0.76533986
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61082428 0.23098307 0.56271992
0.07974595 0.01575159 0.61900111
0.77295059 0.86188331 0.69745277
0.14773325 0.27329706 0.67399491
0.11224679 0.61558348 0.65838324
0.80067524 0.52832295 0.76506156
0.52998991 0.58223528 0.80335881
0.37115238 0.65308177 0.70608840
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94574457 0.86906628 14.26879882
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33260002 3.38872662 12.57152174
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08518423 5.79461180 14.37248880
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32121622 8.20352454 12.61789215
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88668057 1.21693480 14.47738460
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12432573 3.45086722 12.56197262
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92160343 6.43939092 15.32900653
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14234911 8.34955458 12.78077755
9.38472906 3.79451139 15.24982613
5.24361299 2.20790223 15.29124439
5.81176755 4.91443047 16.84972465
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95297535 1.81759330 12.92733104
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.42405777 4.28120168 13.92911691
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88702908 3.95617151 12.04038110
2.56083273 0.70821201 8.35056882
1.46097925 0.70872788 14.92496855
0.09233874 1.43358855 7.87808077
8.73885419 2.26250287 15.42700569
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.61959393 6.70505461 13.12770634
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64220309 9.20393948 13.86524368
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77262540 8.46145961 12.18190818
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00526341 5.28199772 15.90158044
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60459283 1.96850826 13.04313500
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94165620 4.19073629 13.73407772
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84223339 4.26384481 12.05275091
7.34987933 0.97375311 8.43340980
6.47230821 1.05921801 15.31417587
4.90849823 1.83568967 7.92019695
3.80264049 1.48728472 15.52642386
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04294887 7.00948792 13.76337989
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56187405 9.54234061 13.94366315
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70777727 8.84401275 12.16609824
7.51958358 6.08489354 8.43223021
6.46348804 5.74388336 15.57099737
5.02470246 6.66390697 7.83340583
3.94343256 5.90776177 15.75717714
5.36364197 3.41666719 16.35028587
5.25972045 2.70993271 13.71262359
8.16662553 7.66465790 16.39899038
1.16906495 3.60278400 15.76167455
1.56902427 6.33473215 14.64370027
7.04493581 4.54376638 17.91334460
4.76695311 5.65971923 17.93013733
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.95206725 2.25077295 13.18322222
0.77707006 0.15348853 14.50175992
7.53187789 8.39846678 16.33970031
1.43956006 2.66309401 15.79013707
1.09376864 5.99844242 15.42439186
7.80203575 5.14814789 17.92361741
5.16439128 5.67348688 18.82083313
3.61662756 6.36383775 16.54201309
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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 1345
Maximum index for augmentation-charges 1355 (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) : 0.4238063E+04 (-0.2386379E+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 = 46034.01362217
-Hartree energ DENC = -76139.89593718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08927884
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01823917
eigenvalues EBANDS = -1929.18578252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.06285855 eV
energy without entropy = 4238.08109772 energy(sigma->0) = 4238.06893827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667074E+04 (-0.4569177E+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 = 46034.01362217
-Hartree energ DENC = -76139.89593718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08927884
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01490226
eigenvalues EBANDS = -6596.29307269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.01129019 eV
energy without entropy = -429.02619245 energy(sigma->0) = -429.01625761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5137968E+03 (-0.5116000E+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 = 46034.01362217
-Hartree energ DENC = -76139.89593718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08927884
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14280069
eigenvalues EBANDS = -7110.21779118
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.80811025 eV
energy without entropy = -942.95091094 energy(sigma->0) = -942.85571048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222686E+02 (-0.1218163E+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 = 46034.01362217
-Hartree energ DENC = -76139.89593718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08927884
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15169291
eigenvalues EBANDS = -7122.45354302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.03496987 eV
energy without entropy = -955.18666278 energy(sigma->0) = -955.08553417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4008586E+00 (-0.4003157E+00)
number of electron 560.0000140 magnetization
augmentation part 51.8923250 magnetization
Broyden mixing:
rms(total) = 0.81232E+01 rms(broyden)= 0.81176E+01
rms(prec ) = 0.84359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -76139.89593718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08927884
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15013096
eigenvalues EBANDS = -7122.85283966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.43582846 eV
energy without entropy = -955.58595942 energy(sigma->0) = -955.48587211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079196E+03 (-0.4708949E+02)
number of electron 560.0000121 magnetization
augmentation part 42.2562042 magnetization
Broyden mixing:
rms(total) = 0.37634E+01 rms(broyden)= 0.37611E+01
rms(prec ) = 0.37974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
1.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -77466.44196456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91733573
PAW double counting = 45877.28880972 -45480.65498973
entropy T*S EENTRO = 0.08715066
eigenvalues EBANDS = -5748.44340945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51627447 eV
energy without entropy = -847.60342512 energy(sigma->0) = -847.54532468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6783979E+00 (-0.1486187E+01)
number of electron 560.0000119 magnetization
augmentation part 41.5697828 magnetization
Broyden mixing:
rms(total) = 0.14816E+01 rms(broyden)= 0.14814E+01
rms(prec ) = 0.15100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2382 1.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -77683.47210851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.06216134
PAW double counting = 65427.05312453 -65030.10284268
entropy T*S EENTRO = 0.11025821
eigenvalues EBANDS = -5542.21926266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83787661 eV
energy without entropy = -846.94813482 energy(sigma->0) = -846.87462935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3036995E+00 (-0.1625054E+00)
number of electron 560.0000123 magnetization
augmentation part 41.7742519 magnetization
Broyden mixing:
rms(total) = 0.60244E+00 rms(broyden)= 0.60231E+00
rms(prec ) = 0.62488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
1.0880 1.0880 2.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -77789.46701650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18546272
PAW double counting = 75991.29788977 -75594.35505690
entropy T*S EENTRO = 0.07407242
eigenvalues EBANDS = -5440.00032175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53417707 eV
energy without entropy = -846.60824949 energy(sigma->0) = -846.55886788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3957
total energy-change (2. order) :-0.5322954E-01 (-0.1028012E+00)
number of electron 560.0000122 magnetization
augmentation part 41.7261792 magnetization
Broyden mixing:
rms(total) = 0.22711E+00 rms(broyden)= 0.22659E+00
rms(prec ) = 0.24811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
2.4880 1.1138 1.1138 0.6135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -77913.60155096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26435333
PAW double counting = 82607.43336735 -82211.00864728
entropy T*S EENTRO = 0.06114907
eigenvalues EBANDS = -5320.46687127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58740660 eV
energy without entropy = -846.64855567 energy(sigma->0) = -846.60778963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.9989177E-01 (-0.3551959E-01)
number of electron 560.0000120 magnetization
augmentation part 41.6914947 magnetization
Broyden mixing:
rms(total) = 0.16728E+00 rms(broyden)= 0.16702E+00
rms(prec ) = 0.18576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
2.5347 1.1329 1.1329 0.6067 0.6067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -77940.34850252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18185016
PAW double counting = 83212.72718978 -82816.36683004
entropy T*S EENTRO = 0.08178611
eigenvalues EBANDS = -5294.49380149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48751484 eV
energy without entropy = -846.56930094 energy(sigma->0) = -846.51477687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3245818E-01 (-0.1223404E-01)
number of electron 560.0000121 magnetization
augmentation part 41.6834071 magnetization
Broyden mixing:
rms(total) = 0.11692E+00 rms(broyden)= 0.11661E+00
rms(prec ) = 0.12980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
2.5562 1.1974 1.1289 0.7503 0.7503 0.3997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -77951.56364937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38145185
PAW double counting = 83175.27539214 -82778.89197941
entropy T*S EENTRO = 0.08626935
eigenvalues EBANDS = -5283.47333439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45505666 eV
energy without entropy = -846.54132601 energy(sigma->0) = -846.48381311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.2783765E-01 (-0.4935971E-02)
number of electron 560.0000122 magnetization
augmentation part 41.6783788 magnetization
Broyden mixing:
rms(total) = 0.90301E-01 rms(broyden)= 0.90239E-01
rms(prec ) = 0.10560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
2.5585 1.3054 1.0862 0.9372 0.9372 0.5028 0.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -77961.29333599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53206532
PAW double counting = 82984.27417511 -82587.84703041
entropy T*S EENTRO = 0.11224386
eigenvalues EBANDS = -5273.93613006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42721901 eV
energy without entropy = -846.53946287 energy(sigma->0) = -846.46463363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2022540E-01 (-0.4371299E-02)
number of electron 560.0000120 magnetization
augmentation part 41.6812015 magnetization
Broyden mixing:
rms(total) = 0.69445E-01 rms(broyden)= 0.68987E-01
rms(prec ) = 0.80922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
2.5543 1.5478 0.9663 0.9663 1.0261 0.9313 0.4012 0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -77968.87623123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58995400
PAW double counting = 82803.62239750 -82407.15268138
entropy T*S EENTRO = 0.12141159
eigenvalues EBANDS = -5266.44263725
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40699361 eV
energy without entropy = -846.52840519 energy(sigma->0) = -846.44746414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.3895636E-02 (-0.4042184E-02)
number of electron 560.0000121 magnetization
augmentation part 41.6773435 magnetization
Broyden mixing:
rms(total) = 0.49428E-01 rms(broyden)= 0.48982E-01
rms(prec ) = 0.65596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
2.5338 2.0651 1.0326 1.0326 0.8752 0.8752 0.5218 0.5218 0.3131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -77979.46446992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71608885
PAW double counting = 82612.49383348 -82215.99001296
entropy T*S EENTRO = 0.13017618
eigenvalues EBANDS = -5256.01950676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40309797 eV
energy without entropy = -846.53327415 energy(sigma->0) = -846.44649003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.1520804E-02 (-0.3864482E-02)
number of electron 560.0000120 magnetization
augmentation part 41.6772965 magnetization
Broyden mixing:
rms(total) = 0.82794E-01 rms(broyden)= 0.82346E-01
rms(prec ) = 0.96362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
2.5459 2.0584 0.9481 0.9481 1.0354 1.0354 0.5488 0.5488 0.4752 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -77989.83646677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78142275
PAW double counting = 82447.74270703 -82051.20410374
entropy T*S EENTRO = 0.13262562
eigenvalues EBANDS = -5245.74855522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40157717 eV
energy without entropy = -846.53420279 energy(sigma->0) = -846.44578571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.1201620E-02 (-0.2472423E-02)
number of electron 560.0000119 magnetization
augmentation part 41.6756304 magnetization
Broyden mixing:
rms(total) = 0.61823E-01 rms(broyden)= 0.61129E-01
rms(prec ) = 0.72950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0103
2.5418 2.2474 0.9939 0.9939 1.0468 1.0468 0.8517 0.4496 0.4496 0.2461
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -77995.10313918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80832202
PAW double counting = 82428.41869071 -82031.87407854
entropy T*S EENTRO = 0.14036209
eigenvalues EBANDS = -5240.52132581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40037555 eV
energy without entropy = -846.54073764 energy(sigma->0) = -846.44716291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.4038299E-02 (-0.6504360E-03)
number of electron 560.0000120 magnetization
augmentation part 41.6757100 magnetization
Broyden mixing:
rms(total) = 0.25820E-01 rms(broyden)= 0.25742E-01
rms(prec ) = 0.33359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0612
2.6769 2.5312 0.9395 0.9395 1.1570 1.1570 0.9299 0.9299 0.4483 0.4483
0.2885 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78002.38348965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84729901
PAW double counting = 82364.82906831 -81968.26091641
entropy T*S EENTRO = 0.13955258
eigenvalues EBANDS = -5233.29864426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39633725 eV
energy without entropy = -846.53588983 energy(sigma->0) = -846.44285477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) :-0.7351915E-02 (-0.3923203E-02)
number of electron 560.0000121 magnetization
augmentation part 41.6799511 magnetization
Broyden mixing:
rms(total) = 0.10800E+00 rms(broyden)= 0.10745E+00
rms(prec ) = 0.12477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0609
2.8643 2.5391 1.1893 1.1893 0.9757 0.9757 0.9532 0.9532 0.7481 0.3760
0.3760 0.3262 0.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78012.06903992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89059016
PAW double counting = 82325.46021528 -81928.86551397
entropy T*S EENTRO = 0.14031167
eigenvalues EBANDS = -5223.69104554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40368916 eV
energy without entropy = -846.54400083 energy(sigma->0) = -846.45045972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.6880209E-02 (-0.2870379E-03)
number of electron 560.0000120 magnetization
augmentation part 41.6789112 magnetization
Broyden mixing:
rms(total) = 0.14337E-01 rms(broyden)= 0.12727E-01
rms(prec ) = 0.15973E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0593
2.9266 2.5899 1.3971 1.1062 1.1062 1.1246 0.8768 0.8768 0.7838 0.6222
0.3880 0.3880 0.3217 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78020.25392966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92395248
PAW double counting = 82333.95548202 -81937.35942819
entropy T*S EENTRO = 0.14286940
eigenvalues EBANDS = -5215.53654816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39680895 eV
energy without entropy = -846.53967835 energy(sigma->0) = -846.44443209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4721626E-02 (-0.3078566E-03)
number of electron 560.0000120 magnetization
augmentation part 41.6770073 magnetization
Broyden mixing:
rms(total) = 0.16904E-01 rms(broyden)= 0.16644E-01
rms(prec ) = 0.19995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
3.2239 2.5665 1.9725 1.1291 1.1291 1.0316 1.0316 0.8357 0.8357 0.6592
0.6592 0.3822 0.3822 0.3236 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78025.11749894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94221407
PAW double counting = 82349.51663347 -81952.92469711
entropy T*S EENTRO = 0.14372905
eigenvalues EBANDS = -5210.69270428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40153058 eV
energy without entropy = -846.54525963 energy(sigma->0) = -846.44944026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.2331818E-02 (-0.6466185E-04)
number of electron 560.0000120 magnetization
augmentation part 41.6772323 magnetization
Broyden mixing:
rms(total) = 0.14620E-01 rms(broyden)= 0.14612E-01
rms(prec ) = 0.17039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
3.8887 2.6554 2.3086 1.1803 1.1803 1.0073 1.0073 1.0013 0.8507 0.8507
0.6883 0.6157 0.3853 0.3853 0.3227 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78029.37822151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95237117
PAW double counting = 82368.82194842 -81972.22870288
entropy T*S EENTRO = 0.14429173
eigenvalues EBANDS = -5206.44634249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40386240 eV
energy without entropy = -846.54815413 energy(sigma->0) = -846.45195964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2411518E-02 (-0.5828017E-04)
number of electron 560.0000120 magnetization
augmentation part 41.6764844 magnetization
Broyden mixing:
rms(total) = 0.62662E-02 rms(broyden)= 0.62315E-02
rms(prec ) = 0.73385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
4.7272 2.6563 2.2970 1.2248 1.1743 1.1743 0.9872 0.9872 0.8360 0.8360
0.7529 0.7529 0.6267 0.3848 0.3848 0.3229 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78033.53222736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96555725
PAW double counting = 82386.50608791 -81989.91622498
entropy T*S EENTRO = 0.14433326
eigenvalues EBANDS = -5202.30459316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40627392 eV
energy without entropy = -846.55060718 energy(sigma->0) = -846.45438500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1250285E-02 (-0.2317990E-04)
number of electron 560.0000120 magnetization
augmentation part 41.6762955 magnetization
Broyden mixing:
rms(total) = 0.27479E-02 rms(broyden)= 0.26984E-02
rms(prec ) = 0.33435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
5.0964 2.7066 2.3915 1.2838 1.2838 1.2233 0.9278 0.9278 0.8464 0.8464
0.9373 0.9373 0.5557 0.5557 0.3842 0.3842 0.3229 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78035.67368233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96929970
PAW double counting = 82388.59092936 -81992.00178447
entropy T*S EENTRO = 0.14414123
eigenvalues EBANDS = -5200.16722086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40752420 eV
energy without entropy = -846.55166543 energy(sigma->0) = -846.45557128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.7008206E-03 (-0.1074326E-04)
number of electron 560.0000120 magnetization
augmentation part 41.6766267 magnetization
Broyden mixing:
rms(total) = 0.38830E-02 rms(broyden)= 0.38615E-02
rms(prec ) = 0.45988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
5.4862 2.7831 2.4127 1.4557 1.4557 1.1485 1.1485 0.9271 0.9271 0.8524
0.8524 0.8366 0.6567 0.6567 0.5431 0.3845 0.3845 0.3229 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78036.51891902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96714766
PAW double counting = 82391.11997465 -81994.53148040
entropy T*S EENTRO = 0.14384843
eigenvalues EBANDS = -5199.31958951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40822502 eV
energy without entropy = -846.55207345 energy(sigma->0) = -846.45617450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.5136422E-03 (-0.5890913E-05)
number of electron 560.0000120 magnetization
augmentation part 41.6765000 magnetization
Broyden mixing:
rms(total) = 0.12190E-02 rms(broyden)= 0.11956E-02
rms(prec ) = 0.14847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
6.4765 2.8165 2.4392 1.9249 1.3271 1.3271 0.9880 0.9880 0.8387 0.8387
0.9989 0.9989 0.8387 0.8387 0.3229 0.3229 0.3845 0.3845 0.5538 0.5538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78037.30798432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96758923
PAW double counting = 82390.96077166 -81994.37329529
entropy T*S EENTRO = 0.14396318
eigenvalues EBANDS = -5198.53057628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40873866 eV
energy without entropy = -846.55270184 energy(sigma->0) = -846.45672639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.3296542E-03 (-0.1844906E-05)
number of electron 560.0000120 magnetization
augmentation part 41.6764592 magnetization
Broyden mixing:
rms(total) = 0.69338E-03 rms(broyden)= 0.69185E-03
rms(prec ) = 0.89026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
7.0616 2.8258 2.6651 2.0757 1.3163 1.3163 1.2433 1.2433 0.9811 0.9811
1.0432 0.8421 0.8421 0.7489 0.7489 0.3229 0.3229 0.3845 0.3845 0.5533
0.5533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78037.85677426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96814762
PAW double counting = 82391.00449211 -81994.41729919
entropy T*S EENTRO = 0.14397558
eigenvalues EBANDS = -5197.98240334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40906832 eV
energy without entropy = -846.55304390 energy(sigma->0) = -846.45706018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1657931E-03 (-0.1168082E-05)
number of electron 560.0000120 magnetization
augmentation part 41.6765327 magnetization
Broyden mixing:
rms(total) = 0.52665E-03 rms(broyden)= 0.52601E-03
rms(prec ) = 0.62455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
7.6331 3.2446 2.6508 2.0787 2.0787 1.2493 1.2493 1.0766 1.0766 0.9666
0.9666 0.8339 0.8339 0.8703 0.7603 0.7603 0.3229 0.3229 0.3845 0.3845
0.5533 0.5533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78038.05392053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96735603
PAW double counting = 82390.64172833 -81994.05416420
entropy T*S EENTRO = 0.14393077
eigenvalues EBANDS = -5197.78495767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40923411 eV
energy without entropy = -846.55316488 energy(sigma->0) = -846.45721104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5940463E-04 (-0.4698935E-06)
number of electron 560.0000120 magnetization
augmentation part 41.6765679 magnetization
Broyden mixing:
rms(total) = 0.59027E-03 rms(broyden)= 0.58983E-03
rms(prec ) = 0.68183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4107
7.7086 3.4314 2.6567 2.1560 2.1560 1.3218 1.3218 0.9810 0.9810 0.8392
0.8392 1.0449 1.0449 0.9811 0.9811 0.7414 0.7414 0.3229 0.3229 0.3845
0.3845 0.5521 0.5521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78038.12383053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96712059
PAW double counting = 82390.70238236 -81994.11468174
entropy T*S EENTRO = 0.14387357
eigenvalues EBANDS = -5197.71495093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40929352 eV
energy without entropy = -846.55316708 energy(sigma->0) = -846.45725137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1986034E-04 (-0.2572588E-06)
number of electron 560.0000120 magnetization
augmentation part 41.6765341 magnetization
Broyden mixing:
rms(total) = 0.25413E-03 rms(broyden)= 0.25162E-03
rms(prec ) = 0.28870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
7.9336 3.8205 2.5924 2.4884 2.4884 1.3134 1.3134 1.1163 1.1163 0.9927
0.9927 0.8382 0.8382 1.0830 1.0830 0.9342 0.7360 0.7360 0.3229 0.3229
0.3845 0.3845 0.5525 0.5525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78038.11631697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96751271
PAW double counting = 82390.72129001 -81994.13357934
entropy T*S EENTRO = 0.14384983
eigenvalues EBANDS = -5197.72286278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40931338 eV
energy without entropy = -846.55316320 energy(sigma->0) = -846.45726332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1138026E-04 (-0.1467799E-06)
number of electron 560.0000120 magnetization
augmentation part 41.6765065 magnetization
Broyden mixing:
rms(total) = 0.29068E-03 rms(broyden)= 0.29029E-03
rms(prec ) = 0.33114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
8.0326 4.1202 2.5951 2.3493 2.3493 1.3167 1.3167 1.2382 1.2382 1.2492
0.9844 0.9844 0.8388 0.8388 0.9922 0.9922 0.8706 0.7466 0.7466 0.3229
0.3229 0.3845 0.3845 0.5529 0.5529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78038.10039600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96769662
PAW double counting = 82390.88151332 -81994.29375890
entropy T*S EENTRO = 0.14381594
eigenvalues EBANDS = -5197.73898890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40932476 eV
energy without entropy = -846.55314069 energy(sigma->0) = -846.45726340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2273424E-05 (-0.7965708E-07)
number of electron 560.0000120 magnetization
augmentation part 41.6765065 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.01362217
-Hartree energ DENC = -78038.10518224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96767292
PAW double counting = 82390.55733993 -81993.96956605
entropy T*S EENTRO = 0.14382310
eigenvalues EBANDS = -5197.73420785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40932703 eV
energy without entropy = -846.55315013 energy(sigma->0) = -846.45726806
--------------------------------------------------------------------------------------------------------
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 -90.1059 2 -90.1229 3 -90.1402 4 -89.9185 5 -89.9402
6 -90.1099 7 -90.2428 8 -90.0497 9 -90.0702 10 -89.7014
11 -89.9185 12 -90.2421 13 -90.1076 14 -90.0739 15 -90.2376
16 -90.0833 17 -90.9878 18 -89.9220 19 -90.2029 20 -90.0762
21 -90.2731 22 -90.0207 23 -89.9995 24 -90.5224 25 -89.9234
26 -90.3577 27 -90.0886 28 -91.1240 29 -90.6149 30 -90.4810
31 -90.2739 32 -75.4719 33 -76.1007 34 -75.9947 35 -76.0223
36 -76.4637 37 -75.9524 38 -75.9853 39 -75.6030 40 -75.9890
41 -76.1291 42 -76.0092 43 -75.6990 44 -75.9879 45 -76.2183
46 -75.9637 47 -76.5261 48 -75.4540 49 -75.9296 50 -75.9463
51 -75.9159 52 -76.4505 53 -76.0813 54 -76.0061 55 -76.1209
56 -75.9955 57 -76.1443 58 -76.0052 59 -76.1798 60 -75.9420
61 -75.9085 62 -76.3515 63 -75.4604 64 -76.2879 65 -75.9545
66 -76.7245 67 -76.4952 68 -76.2171 69 -75.9479 70 -76.3986
71 -76.0070 72 -76.2063 73 -76.0006 74 -76.3413 75 -76.0307
76 -76.5034 77 -76.0789 78 -76.1900 79 -75.4573 80 -75.8854
81 -75.9320 82 -76.3283 83 -76.5007 84 -76.0047 85 -75.9860
86 -76.7355 87 -76.0173 88 -76.3507 89 -76.0134 90 -76.2770
91 -75.9512 92 -75.9732 93 -75.9682 94 -76.0482 95 -76.2500
96 -76.3121 97 -76.1642 98 -76.1884 99 -75.7163 100 -75.7347
101 -76.0352 102 -38.9505 103 -40.6921 104 -38.9637 105 -40.6722
106 -38.9325 107 -40.7172 108 -38.9500 109 -40.7251 110 -40.2478
111 -40.2133 112 -40.4552 113 -40.0827 114 -39.8847 115 -40.0641
116 -40.1851 117 -40.1843
E-fermi : -2.3044 XC(G=0): -6.1293 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2059 2.00000
2 -21.6958 2.00000
3 -21.6394 2.00000
4 -21.5309 2.00000
5 -21.5020 2.00000
6 -21.4029 2.00000
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236 -3.4406 2.00000
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239 -3.3947 2.00000
240 -3.3695 2.00000
241 -3.3638 2.00000
242 -3.3328 2.00000
243 -3.2982 2.00000
244 -3.2858 2.00000
245 -3.2599 2.00000
246 -3.2145 2.00000
247 -3.1897 2.00000
248 -3.1791 2.00000
249 -3.1621 2.00000
250 -3.1514 2.00000
251 -3.1272 2.00000
252 -3.1050 2.00000
253 -3.0825 2.00000
254 -3.0711 2.00000
255 -3.0366 2.00000
256 -3.0123 2.00001
257 -2.9961 2.00001
258 -2.9636 2.00003
259 -2.9612 2.00003
260 -2.9503 2.00005
261 -2.9404 2.00007
262 -2.9064 2.00018
263 -2.8851 2.00032
264 -2.8740 2.00043
265 -2.8557 2.00068
266 -2.8219 2.00155
267 -2.7676 2.00506
268 -2.7412 2.00844
269 -2.7117 2.01419
270 -2.6662 2.02816
271 -2.6612 2.03010
272 -2.5974 2.05838
273 -2.5516 2.07088
274 -2.5442 2.07070
275 -2.5081 2.05389
276 -2.4908 2.03311
277 -2.4594 1.96670
278 -2.4540 1.95104
279 -2.4106 1.77356
280 -2.3946 1.68427
281 2.6594 -0.00000
282 3.1189 0.00000
283 3.6614 0.00000
284 4.0480 0.00000
285 4.3788 0.00000
286 4.4039 0.00000
287 4.4780 0.00000
288 4.5702 0.00000
289 4.6467 0.00000
290 4.8579 0.00000
291 4.9508 0.00000
292 5.0622 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57489.14016 57423.91621-68879.23145 13.50257 308.88609 -149.34295
Hartree 67584.72493 67196.42490-56742.99471 34.34869 301.12491 -40.88413
E(xc) -2611.12981 -2609.42120 -2610.87440 0.80979 -0.15090 -0.36009
Local ************************117731.80722 -23.56567 -612.51894 147.11587
n-local -803.52398 -795.48178 -779.23176 -9.00253 -0.67856 -4.10909
augment 336.95471 331.33502 328.84080 -0.40021 0.28597 3.13678
Kinetic 10557.67325 10467.27788 10426.98570 -8.35314 3.55027 47.04870
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8443483 -25.5138328 -41.1014085 7.3394995 0.4988472 2.6050864
in kB -11.4117593 -18.3761247 -29.6029457 5.2862132 0.3592905 1.8762917
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.969E+02 -.785E+02 0.535E+02 0.995E-12 0.242E-12 -.597E-12 0.969E+02 0.785E+02 -.535E+02 0.168E-02 -.249E-02 0.140E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.040605 0.037827 0.032668
3.59852 1.21201 7.19910 -0.066095 -0.053176 0.023089
2.94574 0.86907 14.26880 -0.024731 0.022339 0.044640
0.93550 3.87752 3.50982 -0.017055 -0.010839 0.085388
0.86725 3.72603 10.84013 -0.239728 0.313460 -0.730261
3.38170 3.61775 5.35951 0.015233 0.014748 0.069104
3.33260 3.38873 12.57152 -0.003688 0.029389 0.000968
1.21249 6.15458 8.95201 -0.048440 -0.171463 0.094240
3.65594 6.08705 7.18763 0.018424 0.022467 0.116674
3.08518 5.79461 14.37249 -0.088651 -0.020641 0.015657
1.06302 8.73520 3.43736 0.017371 -0.009738 0.088451
0.81718 8.54004 10.86348 0.241617 -0.012337 -0.034028
3.46113 8.49872 5.35635 -0.001758 -0.049063 0.092177
3.32122 8.20352 12.61789 -0.065127 -0.011612 0.109246
6.04509 1.69179 9.06343 0.063245 -0.084443 -0.230027
8.42924 0.96791 7.22369 0.071297 -0.004094 -0.009066
7.88668 1.21693 14.47738 -0.075100 0.027691 0.040098
5.77098 3.59982 3.48316 0.014067 0.022433 0.071200
5.80366 4.14238 10.80307 -0.168883 0.893810 -0.268110
8.20936 3.39079 5.37960 0.034895 0.001189 0.099883
8.12433 3.45087 12.56197 0.032811 -0.035602 0.013263
6.11699 6.61877 9.02632 -0.050227 -0.072816 0.109160
8.49158 5.89577 7.15046 -0.006342 0.031069 0.091281
7.92160 6.43939 15.32901 0.077692 0.002643 -0.105999
5.84218 8.47711 3.46119 0.000540 0.011651 0.079270
5.70641 9.01642 10.85556 0.349424 -0.661973 0.457657
8.30775 8.28976 5.30811 0.003219 -0.013911 0.117686
8.14235 8.34955 12.78078 -0.039666 -0.167190 0.071070
9.38473 3.79451 15.24983 0.028513 0.058305 0.037545
5.24361 2.20790 15.29124 0.038005 -0.067182 0.010267
5.81177 4.91443 16.84972 -0.108676 0.018566 0.027516
0.65333 0.17188 2.42458 -0.010250 -0.011917 -0.031521
0.74994 0.30361 10.27605 -0.123751 0.022653 -0.110869
2.89341 2.36961 6.29161 -0.002843 0.038967 -0.018413
2.95298 1.81759 12.92733 0.036322 -0.012449 0.013293
1.46045 2.64167 2.52413 0.008785 0.008675 -0.040975
1.47769 2.71859 9.72552 -0.032713 -0.109216 -0.067039
4.03057 4.79419 6.27937 0.009777 -0.110230 -0.060391
3.42406 4.28120 13.92912 0.012483 0.037225 0.050420
4.48867 3.03385 4.31613 0.055459 -0.022329 -0.048332
4.32554 3.67707 11.26406 -0.452202 -0.691466 1.207837
2.12600 4.26732 4.55778 -0.072388 0.019159 -0.051861
1.88703 3.95617 12.04038 0.006990 -0.029094 0.009356
2.56083 0.70821 8.35057 0.040782 -0.001820 -0.026935
1.46098 0.70873 14.92497 -0.044695 0.004918 -0.046238
0.09234 1.43359 7.87808 -0.022253 0.026777 -0.040078
8.73885 2.26250 15.42701 -0.031154 0.010199 0.031670
0.45069 5.09392 2.57366 0.006422 -0.002695 -0.017611
0.64666 5.15975 10.10701 -0.246896 0.132310 -0.353072
2.96019 7.25541 6.28748 -0.024430 0.084268 -0.068669
3.61959 6.70505 13.12771 0.043818 -0.037080 -0.018439
1.57142 7.45479 2.50207 0.002700 -0.011595 -0.032088
1.35941 7.60751 9.65855 -0.021576 0.106450 0.094334
4.06550 9.69238 6.28906 0.018173 -0.061930 -0.040359
3.64220 9.20394 13.86524 0.025299 -0.065264 -0.035879
4.59993 7.91068 4.35144 0.057672 0.008026 -0.043416
4.24174 8.50351 11.33393 0.366371 0.232347 -0.450288
2.23129 9.13437 4.50555 -0.068619 0.022292 -0.052731
1.77263 8.46146 12.18191 -0.027831 0.017060 -0.053645
2.65578 5.64968 8.40041 0.023974 0.022724 -0.053840
0.23574 6.28246 7.66394 0.009838 0.049333 -0.052248
9.00526 5.28200 15.90158 -0.121147 0.060758 0.005058
5.39286 9.64919 2.45196 0.025908 -0.018836 -0.026397
5.56414 0.80571 10.34677 0.076197 -0.046615 0.251771
7.92117 1.92295 6.01240 -0.024923 0.061658 -0.024953
7.60459 1.96851 13.04313 0.004337 0.053411 -0.011520
6.29447 2.33133 2.54012 -0.008692 -0.005333 -0.030902
6.37552 3.18754 9.61375 0.063791 -0.054045 0.202724
8.52188 4.35878 6.64657 -0.009088 -0.108865 -0.089376
8.94166 4.19074 13.73408 -0.044345 0.002134 -0.107433
9.45771 3.23266 4.35854 0.091960 -0.016847 -0.078004
9.17844 3.20512 11.41567 1.055508 -0.329064 -1.674448
6.93539 3.97313 4.56129 -0.069362 0.019795 -0.050808
6.84223 4.26384 12.05275 -0.070811 0.025277 -0.028945
7.34988 0.97375 8.43341 -0.100040 0.029097 0.069702
6.47231 1.05922 15.31418 -0.058856 0.072846 -0.059651
4.90850 1.83569 7.92020 0.042780 0.016238 0.058155
3.80264 1.48728 15.52642 0.040561 0.009667 -0.043845
5.35614 4.78866 2.48025 0.012587 0.009552 -0.044661
5.68422 5.66589 10.26642 -0.204322 0.030971 -0.324272
8.00619 6.80270 5.89388 -0.017380 0.078083 -0.069172
8.04295 7.00949 13.76338 0.018340 0.087635 -0.030499
6.33458 7.19421 2.52223 0.011644 0.003874 -0.028511
6.27448 8.11851 9.63065 -0.023434 0.122856 -0.053356
8.62408 9.22829 6.60010 0.004439 -0.070124 -0.056770
8.56187 9.54234 13.94366 0.100144 0.025796 -0.031435
9.55504 8.15649 4.28762 0.092957 -0.005958 -0.072052
9.08290 8.09782 11.38952 -1.017655 0.303234 2.126045
7.03777 8.88650 4.49301 -0.085019 0.050511 -0.074335
6.70778 8.84401 12.16610 0.024038 0.022416 0.021305
7.51958 6.08489 8.43223 -0.005034 -0.012715 -0.026483
6.46349 5.74388 15.57100 0.112807 0.057489 0.029478
5.02470 6.66391 7.83341 -0.033338 0.017163 -0.080523
3.94343 5.90776 15.75718 0.120369 -0.080912 -0.237811
5.36364 3.41667 16.35029 0.032846 -0.107700 -0.082921
5.25972 2.70993 13.71262 0.040276 -0.070626 0.007140
8.16663 7.66466 16.39899 0.013819 -0.068052 0.004425
1.16906 3.60278 15.76167 -0.005520 0.027474 0.004645
1.56902 6.33473 14.64370 -0.029641 0.037043 -0.100313
7.04494 4.54377 17.91334 0.119433 -0.074310 0.061182
4.76695 5.65972 17.93014 0.266995 -0.053100 0.154912
0.96103 1.11568 2.52083 -0.000483 -0.002578 0.004794
1.90207 2.92574 1.70741 0.006988 -0.012034 0.017452
0.89076 5.98822 2.57460 -0.000329 -0.007311 0.010012
2.00258 7.70348 1.66802 0.001067 -0.010209 0.033183
5.72800 0.84158 2.53904 0.001604 -0.012432 -0.012904
6.67070 2.59686 1.68494 0.001399 -0.005964 0.022214
5.73064 5.71084 2.54542 0.005963 -0.005767 0.007360
6.72419 7.44694 1.66909 0.007854 -0.013537 0.029445
5.95207 2.25077 13.18322 -0.004229 0.057594 0.005301
0.77707 0.15349 14.50176 0.010397 0.004678 0.002658
7.53188 8.39847 16.33970 0.032370 0.053867 0.041878
1.43956 2.66309 15.79014 0.063640 -0.045970 0.014423
1.09377 5.99844 15.42439 -0.059087 -0.006556 0.036762
7.80204 5.14815 17.92362 0.196052 0.026465 -0.016719
5.16439 5.67349 18.82083 -0.039053 -0.075691 -0.113948
3.61663 6.36384 16.54201 -0.172128 0.215762 0.248259
-----------------------------------------------------------------------------------
total drift: 0.008403 -0.014200 0.038992
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4093270291 eV
energy without entropy= -846.5531501264 energy(sigma->0) = -846.45726806
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.984 0.500 2.114
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.157
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.478 2.018
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.995 0.509 2.135
11 0.627 0.983 0.505 2.115
12 0.621 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.040
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.087
27 0.617 0.981 0.519 2.116
28 0.597 0.880 0.422 1.899
29 0.623 0.957 0.476 2.056
30 0.622 0.963 0.485 2.071
31 0.610 0.922 0.453 1.986
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.972 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.007 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.239 3.005 0.006 4.250
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.994 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.020 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.950 0.006 4.196
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.007 4.221
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.960 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.195
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.217
91 1.231 3.009 0.005 4.245
92 1.239 2.972 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.240 2.993 0.010 4.242
95 1.227 2.999 0.004 4.231
96 1.247 2.976 0.011 4.233
97 1.245 2.951 0.011 4.207
98 1.246 2.958 0.011 4.215
99 1.243 2.965 0.011 4.219
100 1.246 2.949 0.011 4.205
101 1.249 2.940 0.011 4.200
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 0.153 0.006 0.000 0.159
113 0.149 0.006 0.000 0.155
114 0.151 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 108.13 239.28 16.09 363.50
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1095.875
User time (sec): 875.793
System time (sec): 220.081
Elapsed time (sec): 1096.537
Maximum memory used (kb): 949972.
Average memory used (kb): N/A
Minor page faults: 340146
Major page faults: 0
Voluntary context switches: 26358