./iterations/neb0_image07_iter44_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 10:20:59
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 0.304 0.090 0.610- 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 1.60 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 0.350 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 0.318 0.595 0.615- 39 1.61 99 1.63 94 1.63 51 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 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 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 0.811 0.123 0.617- 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 74 1.63 68 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 0.811 0.657 0.653- 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 1.67
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.226 0.652- 95 1.62 78 1.63 96 1.66 76 1.69
31 0.593 0.505 0.719- 95 1.64 92 1.65 101 1.68 100 1.69
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 0.304 0.189 0.553- 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 0.355 0.441 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 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 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 0.376 0.689 0.562- 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 0.183 0.865 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 0.921 0.539 0.679- 29 1.66 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 0.782 0.201 0.556- 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 0.429 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 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.107 0.653- 17 1.65 30 1.69
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.150 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 0.826 0.718 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 0.882 0.979 0.594- 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 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.67
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.586 0.664- 24 1.63 31 1.65
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.610 0.674- 117 0.98 10 1.63
95 0.547 0.352 0.697- 30 1.62 31 1.64
96 0.541 0.276 0.585- 110 0.99 30 1.66
97 0.832 0.782 0.700- 112 0.98 24 1.65
98 0.120 0.367 0.673- 113 0.98 29 1.62
99 0.162 0.649 0.625- 114 0.98 10 1.63
100 0.718 0.465 0.766- 115 0.97 31 1.69
101 0.489 0.587 0.765- 116 0.97 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 0.613 0.229 0.562- 96 0.99
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.98
113 0.147 0.270 0.674- 98 0.98
114 0.111 0.616 0.659- 99 0.98
115 0.796 0.527 0.767- 100 0.97
116 0.524 0.586 0.804- 101 0.97
117 0.374 0.656 0.708- 94 0.98
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
0.303587850 0.089621830 0.609563670
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342414410 0.350222720 0.537254840
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.318321640 0.595492590 0.614546280
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341323870 0.841284460 0.538994510
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811296990 0.123440460 0.617294540
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833736390 0.353613940 0.536152270
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811058360 0.657281900 0.653273640
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836145430 0.855506880 0.545269020
0.963413900 0.387540480 0.650819240
0.539974030 0.225512950 0.652307550
0.593230560 0.505174140 0.719042270
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303588390 0.189295110 0.553056490
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355203180 0.441148680 0.595270060
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194098830 0.407138230 0.514037820
0.262802610 0.072679470 0.356440280
0.151293990 0.072809150 0.637203110
0.009476160 0.147120430 0.336272340
0.896207240 0.231375540 0.658350050
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375772010 0.689441560 0.562100460
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373836700 0.945056050 0.591591120
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182708170 0.865390420 0.519797180
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921292260 0.538663120 0.678722850
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782053950 0.200731850 0.556204000
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918176030 0.429337440 0.585985600
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701833560 0.437016200 0.514564380
0.754273190 0.099930330 0.359976310
0.666257690 0.107224120 0.652973690
0.503729170 0.188385610 0.338070050
0.393297790 0.149706850 0.663210510
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.826179460 0.717718190 0.586679050
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.882459340 0.978799260 0.594374270
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689067870 0.907364870 0.519433990
0.771688900 0.624455430 0.359925960
0.661486950 0.586032950 0.663956510
0.515654500 0.683876040 0.334365410
0.405551750 0.609976760 0.673614610
0.547041800 0.351730830 0.697023150
0.541399860 0.275793130 0.584561730
0.832307220 0.782484800 0.699882240
0.120128340 0.366949030 0.672721370
0.162041970 0.648596430 0.625310290
0.717943190 0.464756340 0.766159180
0.489181550 0.587228850 0.764747150
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
0.612759790 0.228933850 0.561939990
0.081661200 0.016059410 0.618858790
0.768855250 0.859219410 0.695435870
0.147347920 0.270107270 0.673912630
0.111394540 0.615672840 0.658516860
0.795777840 0.527315910 0.767422100
0.524098340 0.585543900 0.803531530
0.373933690 0.656145390 0.708347500
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
0.30358785 0.08962183 0.60956367
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34241441 0.35022272 0.53725484
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31832164 0.59549259 0.61454628
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34132387 0.84128446 0.53899451
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81129699 0.12344046 0.61729454
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83373639 0.35361394 0.53615227
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81105836 0.65728190 0.65327364
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83614543 0.85550688 0.54526902
0.96341390 0.38754048 0.65081924
0.53997403 0.22551295 0.65230755
0.59323056 0.50517414 0.71904227
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30358839 0.18929511 0.55305649
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35520318 0.44114868 0.59527006
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19409883 0.40713823 0.51403782
0.26280261 0.07267947 0.35644028
0.15129399 0.07280915 0.63720311
0.00947616 0.14712043 0.33627234
0.89620724 0.23137554 0.65835005
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37577201 0.68944156 0.56210046
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37383670 0.94505605 0.59159112
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18270817 0.86539042 0.51979718
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92129226 0.53866312 0.67872285
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78205395 0.20073185 0.55620400
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91817603 0.42933744 0.58598560
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70183356 0.43701620 0.51456438
0.75427319 0.09993033 0.35997631
0.66625769 0.10722412 0.65297369
0.50372917 0.18838561 0.33807005
0.39329779 0.14970685 0.66321051
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82617946 0.71771819 0.58667905
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88245934 0.97879926 0.59437427
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68906787 0.90736487 0.51943399
0.77168890 0.62445543 0.35992596
0.66148695 0.58603295 0.66395651
0.51565450 0.68387604 0.33436541
0.40555175 0.60997676 0.67361461
0.54704180 0.35173083 0.69702315
0.54139986 0.27579313 0.58456173
0.83230722 0.78248480 0.69988224
0.12012834 0.36694903 0.67272137
0.16204197 0.64859643 0.62531029
0.71794319 0.46475634 0.76615918
0.48918155 0.58722885 0.76474715
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
0.61275979 0.22893385 0.56193999
0.08166120 0.01605941 0.61885879
0.76885525 0.85921941 0.69543587
0.14734792 0.27010727 0.67391263
0.11139454 0.61567284 0.65851686
0.79577784 0.52731591 0.76742210
0.52409834 0.58554390 0.80353153
0.37393369 0.65614539 0.70834750
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95825716 0.87330379 14.28066260
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33659558 3.41268225 12.58663447
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.10182792 5.80267035 14.39739359
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32596901 8.19774499 12.62739090
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90553749 1.20284334 14.46177895
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12419418 3.44572739 12.56080381
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90321220 6.40476516 15.30468579
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14766864 8.33633280 12.77438811
9.38781333 3.77631845 15.24718489
5.26167974 2.19747035 15.28205254
5.78062841 4.92257848 16.84549221
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95826242 1.84455213 12.95683047
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46121345 4.29869391 13.94579648
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89136111 3.96728520 12.04271355
2.56083273 0.70821201 8.35056882
1.47425705 0.70947566 14.92819056
0.09233874 1.43358855 7.87808077
8.73293013 2.25459730 15.42361430
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66164271 6.71813918 13.16870970
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64278443 9.20892857 13.85960745
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78036688 8.43264118 12.17764200
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97736659 5.24890581 15.90090174
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62058395 1.95599538 13.03056933
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94700105 4.18360140 13.72828312
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83889080 4.25842570 12.05504963
7.34987933 0.97375311 8.43340980
6.49222813 1.04482614 15.29765866
4.90849823 1.83568967 7.92019695
3.83241952 1.45879145 15.53748360
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.05055704 6.99367571 13.74452905
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.59896620 9.53773321 13.92481020
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71449783 8.84165365 12.16913330
7.51958358 6.08489354 8.43223021
6.44574052 5.71049260 15.55496065
5.02470246 6.66390697 7.83340583
3.95182603 5.94380874 15.78122753
5.33055035 3.42737776 16.32963531
5.27557348 2.68741651 13.69492515
8.11026789 7.62478229 16.39661716
1.17056899 3.57566877 15.76030099
1.57898881 6.32013116 14.64956937
6.99586819 4.52873450 17.94933210
4.76674156 5.72214583 17.91625151
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
5.97092748 2.23080469 13.16495026
0.79573286 0.15648803 14.49842570
7.49197159 8.37250888 16.29244902
1.43580528 2.63201167 15.78820944
1.08546404 5.99931317 15.42752227
7.75431392 5.13833497 17.97891938
5.10698194 5.70572714 18.82487955
3.64372953 6.39369065 16.59493856
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1360 (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) : 0.4237527E+04 (-0.2386252E+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 = 46031.55830457
-Hartree energ DENC = -76138.80689935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05056531
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02222924
eigenvalues EBANDS = -1928.31303358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.52662412 eV
energy without entropy = 4237.54885336 energy(sigma->0) = 4237.53403387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4664533E+04 (-0.4567146E+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 = 46031.55830457
-Hartree energ DENC = -76138.80689935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05056531
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01608988
eigenvalues EBANDS = -6592.88446463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.00648781 eV
energy without entropy = -427.02257769 energy(sigma->0) = -427.01185110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5156028E+03 (-0.5133445E+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 = 46031.55830457
-Hartree energ DENC = -76138.80689935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05056531
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03680859
eigenvalues EBANDS = -7108.50798504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.60928951 eV
energy without entropy = -942.64609810 energy(sigma->0) = -942.62155904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233991E+02 (-0.1229296E+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 = 46031.55830457
-Hartree energ DENC = -76138.80689935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05056531
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03885304
eigenvalues EBANDS = -7120.84994153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.94920156 eV
energy without entropy = -954.98805459 energy(sigma->0) = -954.96215257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4051338E+00 (-0.4045787E+00)
number of electron 560.0000422 magnetization
augmentation part 51.8927341 magnetization
Broyden mixing:
rms(total) = 0.81186E+01 rms(broyden)= 0.81130E+01
rms(prec ) = 0.84307E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -76138.80689935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05056531
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03800358
eigenvalues EBANDS = -7121.25422590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.35433537 eV
energy without entropy = -955.39233896 energy(sigma->0) = -955.36700323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080616E+03 (-0.4706358E+02)
number of electron 560.0000364 magnetization
augmentation part 42.2538790 magnetization
Broyden mixing:
rms(total) = 0.37584E+01 rms(broyden)= 0.37561E+01
rms(prec ) = 0.37921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -77457.06392951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.87680718
PAW double counting = 45869.37985706 -45472.74386163
entropy T*S EENTRO = 0.08029948
eigenvalues EBANDS = -5755.09736711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.29271896 eV
energy without entropy = -847.37301844 energy(sigma->0) = -847.31948546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4487853E+00 (-0.1444862E+01)
number of electron 560.0000365 magnetization
augmentation part 41.5677411 magnetization
Broyden mixing:
rms(total) = 0.14651E+01 rms(broyden)= 0.14648E+01
rms(prec ) = 0.14946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
1.2746 1.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -77679.26510297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99842090
PAW double counting = 65462.94892164 -65066.00150964
entropy T*S EENTRO = 0.07097291
eigenvalues EBANDS = -5543.87111202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84393363 eV
energy without entropy = -846.91490654 energy(sigma->0) = -846.86759126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.3857743E+00 (-0.1207793E+00)
number of electron 560.0000364 magnetization
augmentation part 41.7782619 magnetization
Broyden mixing:
rms(total) = 0.61658E+00 rms(broyden)= 0.61654E+00
rms(prec ) = 0.63476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
1.0631 1.0631 2.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -77784.57157351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94993630
PAW double counting = 75389.92244385 -74993.00922373
entropy T*S EENTRO = 0.02060313
eigenvalues EBANDS = -5442.04582089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45815928 eV
energy without entropy = -846.47876241 energy(sigma->0) = -846.46502699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.7356376E-01 (-0.5783696E-01)
number of electron 560.0000364 magnetization
augmentation part 41.7205991 magnetization
Broyden mixing:
rms(total) = 0.11469E+00 rms(broyden)= 0.11464E+00
rms(prec ) = 0.12810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
2.4792 1.3073 1.0222 1.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -77906.43849944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26513951
PAW double counting = 82747.15544526 -82350.75930915
entropy T*S EENTRO = 0.01755361
eigenvalues EBANDS = -5324.90040087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38459552 eV
energy without entropy = -846.40214913 energy(sigma->0) = -846.39044672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1643161E-01 (-0.1318546E-01)
number of electron 560.0000364 magnetization
augmentation part 41.6696721 magnetization
Broyden mixing:
rms(total) = 0.90016E-01 rms(broyden)= 0.89840E-01
rms(prec ) = 0.10448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
2.4810 1.4551 0.9925 0.9925 0.6295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -77943.14307493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33626665
PAW double counting = 82939.71315839 -82543.34207687
entropy T*S EENTRO = 0.04590316
eigenvalues EBANDS = -5289.25381587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36816391 eV
energy without entropy = -846.41406707 energy(sigma->0) = -846.38346496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.7711878E-02 (-0.2669425E-02)
number of electron 560.0000362 magnetization
augmentation part 41.6786694 magnetization
Broyden mixing:
rms(total) = 0.12280E+00 rms(broyden)= 0.12206E+00
rms(prec ) = 0.14189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
2.5187 1.5561 0.9190 0.9190 0.9413 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -77953.89613851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40410065
PAW double counting = 82767.77598972 -82371.35097886
entropy T*S EENTRO = 0.08328380
eigenvalues EBANDS = -5278.65218440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36045203 eV
energy without entropy = -846.44373583 energy(sigma->0) = -846.38821330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.2372175E-01 (-0.1298033E-02)
number of electron 560.0000363 magnetization
augmentation part 41.6780184 magnetization
Broyden mixing:
rms(total) = 0.69181E-01 rms(broyden)= 0.68583E-01
rms(prec ) = 0.88137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.4905 1.6332 0.9900 0.9900 0.7140 0.7140 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -77959.08772397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50793267
PAW double counting = 82697.64584009 -82301.19225545
entropy T*S EENTRO = 0.09513090
eigenvalues EBANDS = -5273.58113009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33673028 eV
energy without entropy = -846.43186118 energy(sigma->0) = -846.36844058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.4071238E-02 (-0.1778973E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6762201 magnetization
Broyden mixing:
rms(total) = 0.51999E-01 rms(broyden)= 0.51725E-01
rms(prec ) = 0.61981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0465
2.5550 1.4459 1.0310 1.0310 1.0577 0.7995 0.2852 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -77961.26237514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52133875
PAW double counting = 82649.36392909 -82252.90368382
entropy T*S EENTRO = 0.10055038
eigenvalues EBANDS = -5271.42789386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33265904 eV
energy without entropy = -846.43320943 energy(sigma->0) = -846.36617584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.3437709E-02 (-0.1762502E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6806073 magnetization
Broyden mixing:
rms(total) = 0.50197E-01 rms(broyden)= 0.50053E-01
rms(prec ) = 0.63628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0619
2.5427 1.8225 1.1316 1.1316 0.9949 0.9949 0.3870 0.3870 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -77971.28389728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61858734
PAW double counting = 82623.43046168 -82226.94152612
entropy T*S EENTRO = 0.10243270
eigenvalues EBANDS = -5261.53075522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32922134 eV
energy without entropy = -846.43165404 energy(sigma->0) = -846.36336557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.6393391E-03 (-0.3461714E-02)
number of electron 560.0000365 magnetization
augmentation part 41.6799886 magnetization
Broyden mixing:
rms(total) = 0.83233E-01 rms(broyden)= 0.82700E-01
rms(prec ) = 0.10024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
2.5746 2.2485 1.0612 1.0612 1.0113 0.9333 0.7425 0.7425 0.2911 0.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -77984.95006712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71300583
PAW double counting = 82443.72097366 -82047.19645240
entropy T*S EENTRO = 0.11529851
eigenvalues EBANDS = -5248.00809472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32986067 eV
energy without entropy = -846.44515918 energy(sigma->0) = -846.36829351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3251094E-02 (-0.1676708E-02)
number of electron 560.0000365 magnetization
augmentation part 41.6766010 magnetization
Broyden mixing:
rms(total) = 0.81646E-01 rms(broyden)= 0.81561E-01
rms(prec ) = 0.95773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
2.6411 2.5162 1.0747 1.0747 0.8603 0.8603 0.6869 0.6869 0.5853 0.3118
0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -77998.51624999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79562507
PAW double counting = 82341.59921080 -81945.04794837
entropy T*S EENTRO = 0.12185107
eigenvalues EBANDS = -5234.55457372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32660958 eV
energy without entropy = -846.44846065 energy(sigma->0) = -846.36722660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.3368068E-02 (-0.5620918E-03)
number of electron 560.0000364 magnetization
augmentation part 41.6771572 magnetization
Broyden mixing:
rms(total) = 0.62747E-01 rms(broyden)= 0.62646E-01
rms(prec ) = 0.72459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0128
2.7414 2.5452 1.0809 1.0809 0.9892 0.9892 0.7215 0.5559 0.4945 0.4945
0.2998 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78005.73082186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82228947
PAW double counting = 82287.20926475 -81890.64098118
entropy T*S EENTRO = 0.12432628
eigenvalues EBANDS = -5227.38279455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32324151 eV
energy without entropy = -846.44756780 energy(sigma->0) = -846.36468361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.5618358E-03 (-0.2257719E-03)
number of electron 560.0000364 magnetization
augmentation part 41.6777084 magnetization
Broyden mixing:
rms(total) = 0.51584E-01 rms(broyden)= 0.51556E-01
rms(prec ) = 0.59483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
3.0017 2.5319 1.1693 1.1693 1.1174 1.1174 0.8473 0.6704 0.6704 0.5264
0.5264 0.3037 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78009.82650698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83217646
PAW double counting = 82273.06193816 -81876.48403565
entropy T*S EENTRO = 0.12508044
eigenvalues EBANDS = -5223.30680767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32267968 eV
energy without entropy = -846.44776012 energy(sigma->0) = -846.36437316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) :-0.6332368E-03 (-0.4376326E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6787766 magnetization
Broyden mixing:
rms(total) = 0.19062E-01 rms(broyden)= 0.18683E-01
rms(prec ) = 0.23316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1024
3.2588 2.5322 1.2523 1.2523 1.3381 1.1101 0.9659 0.8096 0.8096 0.5603
0.5603 0.5190 0.3045 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78019.13875955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85354270
PAW double counting = 82285.20854069 -81888.61505351
entropy T*S EENTRO = 0.12657060
eigenvalues EBANDS = -5214.03362940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32331291 eV
energy without entropy = -846.44988351 energy(sigma->0) = -846.36550311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.4007123E-02 (-0.4014634E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6801650 magnetization
Broyden mixing:
rms(total) = 0.30547E-01 rms(broyden)= 0.30373E-01
rms(prec ) = 0.35978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
3.5014 2.5653 1.8078 1.2044 1.2044 1.0268 1.0268 0.9053 0.9053 0.6008
0.6008 0.5515 0.5515 0.3041 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78026.71057132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86768252
PAW double counting = 82314.08532473 -81917.48942473
entropy T*S EENTRO = 0.12960265
eigenvalues EBANDS = -5206.48540946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32732004 eV
energy without entropy = -846.45692269 energy(sigma->0) = -846.37052092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) :-0.1501676E-02 (-0.1759772E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6785984 magnetization
Broyden mixing:
rms(total) = 0.15222E-01 rms(broyden)= 0.15168E-01
rms(prec ) = 0.17247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
3.4826 2.5741 2.0450 1.1644 1.1644 0.9349 0.9349 1.0358 1.0358 0.6704
0.6704 0.6358 0.6358 0.5775 0.3042 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78030.99613747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88017629
PAW double counting = 82330.75723396 -81934.16794743
entropy T*S EENTRO = 0.13230580
eigenvalues EBANDS = -5202.20992842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32882171 eV
energy without entropy = -846.46112751 energy(sigma->0) = -846.37292365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.9499089E-03 (-0.6654584E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6782185 magnetization
Broyden mixing:
rms(total) = 0.17952E-01 rms(broyden)= 0.17944E-01
rms(prec ) = 0.20699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
3.6166 2.6844 2.3603 1.2456 1.2456 1.0427 1.0427 0.8517 0.8517 0.6485
0.6485 0.7063 0.7063 0.6660 0.5672 0.3042 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78032.12396825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88108537
PAW double counting = 82340.77810749 -81944.18909861
entropy T*S EENTRO = 0.13216691
eigenvalues EBANDS = -5201.08354010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32977162 eV
energy without entropy = -846.46193853 energy(sigma->0) = -846.37382726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1365575E-02 (-0.5959460E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6775772 magnetization
Broyden mixing:
rms(total) = 0.54935E-02 rms(broyden)= 0.53787E-02
rms(prec ) = 0.66353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
5.0428 2.7776 2.4494 1.3499 1.3499 1.1102 1.1102 0.8794 0.8794 0.9648
0.6426 0.6426 0.7365 0.7365 0.5477 0.5477 0.3042 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78035.10725098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88982675
PAW double counting = 82353.60583110 -81957.02032631
entropy T*S EENTRO = 0.13412914
eigenvalues EBANDS = -5198.10882247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33113720 eV
energy without entropy = -846.46526634 energy(sigma->0) = -846.37584691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1241458E-02 (-0.3054955E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6771953 magnetization
Broyden mixing:
rms(total) = 0.58737E-02 rms(broyden)= 0.58300E-02
rms(prec ) = 0.76592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
5.5493 2.8094 2.4805 1.4733 1.4733 0.9186 0.9186 1.0996 1.0996 0.8737
0.8737 0.9094 0.6308 0.6308 0.5835 0.5835 0.5665 0.3042 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78037.41984526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89585611
PAW double counting = 82355.31509071 -81958.73076608
entropy T*S EENTRO = 0.13558479
eigenvalues EBANDS = -5195.80377449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33237866 eV
energy without entropy = -846.46796344 energy(sigma->0) = -846.37757358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.4458941E-03 (-0.1359296E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6771595 magnetization
Broyden mixing:
rms(total) = 0.27145E-02 rms(broyden)= 0.26926E-02
rms(prec ) = 0.35638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
6.4055 2.8069 2.4334 1.5392 1.5392 1.3268 0.9962 0.9962 1.0426 1.0426
0.8851 0.8851 0.6281 0.6281 0.6110 0.6110 0.5716 0.5716 0.3042 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78038.21604601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89521712
PAW double counting = 82355.82529837 -81959.24139367
entropy T*S EENTRO = 0.13630142
eigenvalues EBANDS = -5195.00767735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33282455 eV
energy without entropy = -846.46912597 energy(sigma->0) = -846.37825836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.4998944E-03 (-0.1113534E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6771516 magnetization
Broyden mixing:
rms(total) = 0.30482E-02 rms(broyden)= 0.30250E-02
rms(prec ) = 0.38240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
7.0474 2.5453 2.4619 2.4619 1.2572 1.2572 1.1277 1.1277 0.8760 0.8760
0.9916 0.9916 0.9050 0.6299 0.6299 0.1610 0.3042 0.6238 0.6238 0.5966
0.5437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78039.23684635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89618128
PAW double counting = 82351.81659728 -81955.23310619
entropy T*S EENTRO = 0.13741880
eigenvalues EBANDS = -5193.98904483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33332444 eV
energy without entropy = -846.47074325 energy(sigma->0) = -846.37913071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1841849E-03 (-0.7745631E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6772113 magnetization
Broyden mixing:
rms(total) = 0.37367E-02 rms(broyden)= 0.37348E-02
rms(prec ) = 0.45072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
7.2267 2.5155 2.5155 2.4138 1.2717 1.2717 1.2440 1.2440 1.1224 1.1224
0.8744 0.8744 0.9022 0.6297 0.6297 0.6856 0.6856 0.1610 0.3042 0.5590
0.5590 0.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78039.50661608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89632779
PAW double counting = 82350.99226315 -81954.40818878
entropy T*S EENTRO = 0.13791870
eigenvalues EBANDS = -5193.72068897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33350863 eV
energy without entropy = -846.47142733 energy(sigma->0) = -846.37948153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.5038310E-04 (-0.6361450E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6772452 magnetization
Broyden mixing:
rms(total) = 0.16378E-02 rms(broyden)= 0.15887E-02
rms(prec ) = 0.18628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
7.5807 2.7023 2.7023 2.4450 2.4450 1.2911 1.2911 1.1066 1.1066 0.8786
0.8786 1.0668 1.0668 0.6314 0.6314 0.7250 0.7250 0.1610 0.3042 0.6017
0.6017 0.5440 0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78039.57139987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89547240
PAW double counting = 82352.43387819 -81955.84904396
entropy T*S EENTRO = 0.13803654
eigenvalues EBANDS = -5193.65597788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33355901 eV
energy without entropy = -846.47159555 energy(sigma->0) = -846.37957119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.6017862E-04 (-0.2556451E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6773034 magnetization
Broyden mixing:
rms(total) = 0.30913E-02 rms(broyden)= 0.30776E-02
rms(prec ) = 0.36776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
8.3511 3.5657 2.5086 2.5086 2.4515 1.3449 1.3449 0.9119 0.9119 1.1286
1.1286 0.8888 0.8888 0.9535 0.6291 0.6291 0.8235 0.8235 0.1610 0.3042
0.6108 0.6108 0.5796 0.5332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78039.68622791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89535219
PAW double counting = 82354.07444408 -81957.48912500
entropy T*S EENTRO = 0.13836950
eigenvalues EBANDS = -5193.54190760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33361919 eV
energy without entropy = -846.47198869 energy(sigma->0) = -846.37974236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.1104105E-05 (-0.5246457E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6773034 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.55830457
-Hartree energ DENC = -78039.75831257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89626351
PAW double counting = 82353.65169186 -81957.06676545
entropy T*S EENTRO = 0.13878123
eigenvalues EBANDS = -5193.47075444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33362029 eV
energy without entropy = -846.47240152 energy(sigma->0) = -846.37988070
--------------------------------------------------------------------------------------------------------
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 -90.0897 2 -90.1013 3 -90.1211 4 -89.8985 5 -89.9469
6 -90.0885 7 -90.2490 8 -90.0245 9 -90.0503 10 -89.7257
11 -89.8989 12 -90.2544 13 -90.0868 14 -90.0645 15 -90.2212
16 -90.0588 17 -90.9929 18 -89.9017 19 -90.1790 20 -90.0537
21 -90.2641 22 -90.0087 23 -89.9784 24 -90.5795 25 -89.9035
26 -90.3578 27 -90.0651 28 -91.1115 29 -90.6149 30 -90.5165
31 -90.3440 32 -75.4527 33 -76.1108 34 -75.9727 35 -75.9952
36 -76.4464 37 -75.9217 38 -75.9648 39 -75.6662 40 -75.9668
41 -76.0823 42 -75.9878 43 -75.6996 44 -75.9634 45 -76.2585
46 -75.9329 47 -76.5514 48 -75.4342 49 -75.9075 50 -75.9263
51 -75.9172 52 -76.4339 53 -76.0454 54 -75.9853 55 -76.1171
56 -75.9741 57 -76.1083 58 -75.9841 59 -76.1830 60 -75.9187
61 -75.8839 62 -76.3777 63 -75.4415 64 -76.2795 65 -75.9309
66 -76.7363 67 -76.4773 68 -76.2006 69 -75.9252 70 -76.3958
71 -75.9841 72 -76.1912 73 -75.9780 74 -76.3366 75 -76.0104
76 -76.5062 77 -76.0592 78 -76.1849 79 -75.4376 80 -75.8763
81 -75.9089 82 -76.4107 83 -76.4832 84 -75.9985 85 -75.9587
86 -76.7520 87 -75.9938 88 -76.3682 89 -75.9901 90 -76.2657
91 -75.9352 92 -75.9809 93 -75.9529 94 -76.0833 95 -76.2454
96 -76.2811 97 -76.1314 98 -76.2092 99 -75.7704 100 -75.7352
101 -76.1489 102 -38.9321 103 -40.6766 104 -38.9451 105 -40.6575
106 -38.9138 107 -40.7009 108 -38.9312 109 -40.7092 110 -40.2144
111 -40.2750 112 -40.3809 113 -40.0808 114 -39.9358 115 -39.9981
116 -40.3258 117 -40.0356
E-fermi : -2.2831 XC(G=0): -6.1278 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2173 2.00000
2 -21.6842 2.00000
3 -21.6330 2.00000
4 -21.5261 2.00000
5 -21.4981 2.00000
6 -21.4129 2.00000
7 -21.3701 2.00000
8 -21.3247 2.00000
9 -21.2939 2.00000
10 -21.2790 2.00000
11 -21.2618 2.00000
12 -21.2374 2.00000
13 -21.2179 2.00000
14 -21.0956 2.00000
15 -21.0858 2.00000
16 -20.9654 2.00000
17 -20.9353 2.00000
18 -20.9094 2.00000
19 -20.8794 2.00000
20 -20.8082 2.00000
21 -20.7553 2.00000
22 -20.7468 2.00000
23 -20.7268 2.00000
24 -20.6959 2.00000
25 -20.6043 2.00000
26 -20.5187 2.00000
27 -20.4593 2.00000
28 -20.4133 2.00000
29 -20.3577 2.00000
30 -20.3207 2.00000
31 -20.2866 2.00000
32 -20.2769 2.00000
33 -20.2597 2.00000
34 -20.2080 2.00000
35 -20.1912 2.00000
36 -20.1017 2.00000
37 -20.0953 2.00000
38 -20.0931 2.00000
39 -20.0538 2.00000
40 -20.0342 2.00000
41 -20.0261 2.00000
42 -19.9612 2.00000
43 -19.9401 2.00000
44 -19.8997 2.00000
45 -19.8757 2.00000
46 -19.8496 2.00000
47 -19.8256 2.00000
48 -19.7890 2.00000
49 -19.7530 2.00000
50 -19.7412 2.00000
51 -19.7305 2.00000
52 -19.7168 2.00000
53 -19.6928 2.00000
54 -19.6752 2.00000
55 -19.6671 2.00000
56 -19.6543 2.00000
57 -19.6492 2.00000
58 -19.6431 2.00000
59 -19.6199 2.00000
60 -19.6170 2.00000
61 -19.6116 2.00000
62 -19.5992 2.00000
63 -19.5962 2.00000
64 -19.5831 2.00000
65 -19.5681 2.00000
66 -19.5581 2.00000
67 -19.5447 2.00000
68 -19.5303 2.00000
69 -19.5233 2.00000
70 -19.4179 2.00000
71 -11.5297 2.00000
72 -11.1105 2.00000
73 -11.0226 2.00000
74 -10.7818 2.00000
75 -10.7506 2.00000
76 -10.7251 2.00000
77 -10.7141 2.00000
78 -10.6652 2.00000
79 -10.6114 2.00000
80 -10.5747 2.00000
81 -10.3394 2.00000
82 -9.9504 2.00000
83 -9.9442 2.00000
84 -9.9285 2.00000
85 -9.7918 2.00000
86 -9.7698 2.00000
87 -9.7568 2.00000
88 -9.7345 2.00000
89 -9.6715 2.00000
90 -9.5942 2.00000
91 -9.5396 2.00000
92 -9.3135 2.00000
93 -9.0445 2.00000
94 -8.8880 2.00000
95 -8.8714 2.00000
96 -8.7954 2.00000
97 -8.7752 2.00000
98 -8.7420 2.00000
99 -8.7046 2.00000
100 -8.6257 2.00000
101 -8.5549 2.00000
102 -8.4975 2.00000
103 -8.4598 2.00000
104 -8.3172 2.00000
105 -8.2703 2.00000
106 -8.2686 2.00000
107 -8.2005 2.00000
108 -8.1364 2.00000
109 -8.0060 2.00000
110 -7.9967 2.00000
111 -7.9929 2.00000
112 -7.9652 2.00000
113 -7.9067 2.00000
114 -7.8824 2.00000
115 -7.8575 2.00000
116 -7.8248 2.00000
117 -7.8008 2.00000
118 -7.7838 2.00000
119 -7.7543 2.00000
120 -7.7088 2.00000
121 -7.6853 2.00000
122 -7.6572 2.00000
123 -7.6396 2.00000
124 -7.5949 2.00000
125 -7.5897 2.00000
126 -7.5278 2.00000
127 -7.5129 2.00000
128 -7.4812 2.00000
129 -7.4666 2.00000
130 -7.4488 2.00000
131 -7.4094 2.00000
132 -7.3870 2.00000
133 -7.3386 2.00000
134 -7.3208 2.00000
135 -7.3104 2.00000
136 -7.2417 2.00000
137 -7.2004 2.00000
138 -7.1637 2.00000
139 -7.0120 2.00000
140 -6.9221 2.00000
141 -6.7635 2.00000
142 -6.3710 2.00000
143 -6.0678 2.00000
144 -5.8445 2.00000
145 -5.7161 2.00000
146 -5.7097 2.00000
147 -5.6384 2.00000
148 -5.5887 2.00000
149 -5.5211 2.00000
150 -5.4845 2.00000
151 -5.4423 2.00000
152 -5.4041 2.00000
153 -5.3695 2.00000
154 -5.3348 2.00000
155 -5.3138 2.00000
156 -5.2886 2.00000
157 -5.2785 2.00000
158 -5.2568 2.00000
159 -5.2326 2.00000
160 -5.2281 2.00000
161 -5.2176 2.00000
162 -5.1929 2.00000
163 -5.1369 2.00000
164 -5.1209 2.00000
165 -5.0974 2.00000
166 -5.0870 2.00000
167 -5.0768 2.00000
168 -4.9949 2.00000
169 -4.9831 2.00000
170 -4.9426 2.00000
171 -4.9144 2.00000
172 -4.8982 2.00000
173 -4.8740 2.00000
174 -4.8457 2.00000
175 -4.8139 2.00000
176 -4.8109 2.00000
177 -4.7869 2.00000
178 -4.7462 2.00000
179 -4.6996 2.00000
180 -4.6883 2.00000
181 -4.6669 2.00000
182 -4.6450 2.00000
183 -4.6395 2.00000
184 -4.6183 2.00000
185 -4.5751 2.00000
186 -4.5697 2.00000
187 -4.5499 2.00000
188 -4.5296 2.00000
189 -4.5269 2.00000
190 -4.5065 2.00000
191 -4.4996 2.00000
192 -4.4512 2.00000
193 -4.4205 2.00000
194 -4.4016 2.00000
195 -4.3877 2.00000
196 -4.3824 2.00000
197 -4.3471 2.00000
198 -4.3400 2.00000
199 -4.3094 2.00000
200 -4.2740 2.00000
201 -4.2399 2.00000
202 -4.2137 2.00000
203 -4.1933 2.00000
204 -4.1583 2.00000
205 -4.1326 2.00000
206 -4.1283 2.00000
207 -4.0994 2.00000
208 -4.0805 2.00000
209 -4.0784 2.00000
210 -4.0512 2.00000
211 -4.0316 2.00000
212 -4.0152 2.00000
213 -3.9828 2.00000
214 -3.9480 2.00000
215 -3.9048 2.00000
216 -3.8672 2.00000
217 -3.8573 2.00000
218 -3.8011 2.00000
219 -3.7918 2.00000
220 -3.7674 2.00000
221 -3.7599 2.00000
222 -3.7498 2.00000
223 -3.7330 2.00000
224 -3.6933 2.00000
225 -3.6614 2.00000
226 -3.6425 2.00000
227 -3.6164 2.00000
228 -3.6010 2.00000
229 -3.5935 2.00000
230 -3.5755 2.00000
231 -3.5551 2.00000
232 -3.5441 2.00000
233 -3.5355 2.00000
234 -3.5256 2.00000
235 -3.4759 2.00000
236 -3.4469 2.00000
237 -3.4086 2.00000
238 -3.3967 2.00000
239 -3.3856 2.00000
240 -3.3537 2.00000
241 -3.3469 2.00000
242 -3.3266 2.00000
243 -3.2861 2.00000
244 -3.2682 2.00000
245 -3.2463 2.00000
246 -3.2248 2.00000
247 -3.1762 2.00000
248 -3.1751 2.00000
249 -3.1494 2.00000
250 -3.1400 2.00000
251 -3.1334 2.00000
252 -3.1064 2.00000
253 -3.0742 2.00000
254 -3.0624 2.00000
255 -3.0449 2.00000
256 -3.0044 2.00000
257 -2.9795 2.00001
258 -2.9501 2.00003
259 -2.9415 2.00003
260 -2.9406 2.00003
261 -2.9251 2.00006
262 -2.8913 2.00015
263 -2.8681 2.00028
264 -2.8600 2.00035
265 -2.8402 2.00059
266 -2.8122 2.00118
267 -2.7704 2.00306
268 -2.7279 2.00727
269 -2.7067 2.01072
270 -2.6582 2.02342
271 -2.6489 2.02669
272 -2.5937 2.05050
273 -2.5397 2.06996
274 -2.5288 2.07091
275 -2.5175 2.06999
276 -2.4813 2.04828
277 -2.4366 1.96241
278 -2.4315 1.94727
279 -2.3894 1.77344
280 -2.3739 1.68750
281 2.6516 -0.00000
282 3.1319 0.00000
283 3.6615 0.00000
284 4.0446 0.00000
285 4.3909 0.00000
286 4.4142 0.00000
287 4.5186 0.00000
288 4.5770 0.00000
289 4.6302 0.00000
290 4.8257 0.00000
291 4.9309 0.00000
292 5.0301 0.00000
293 5.1229 0.00000
294 5.2990 0.00000
295 5.3089 0.00000
296 5.3887 0.00000
297 5.4078 0.00000
298 5.4419 0.00000
299 5.5403 0.00000
300 5.5546 0.00000
301 5.5906 0.00000
302 5.6717 0.00000
303 5.7703 0.00000
304 5.8342 0.00000
305 5.8530 0.00000
306 5.9477 0.00000
307 6.0092 0.00000
308 6.0883 0.00000
309 6.1549 0.00000
310 6.2067 0.00000
311 6.2462 0.00000
312 6.2932 0.00000
313 6.3325 0.00000
314 6.3748 0.00000
315 6.4138 0.00000
316 6.4571 0.00000
317 6.4813 0.00000
318 6.5003 0.00000
319 6.5424 0.00000
320 6.5680 0.00000
321 6.6023 0.00000
322 6.6159 0.00000
323 6.6521 0.00000
324 6.6873 0.00000
325 6.7080 0.00000
326 6.7471 0.00000
327 6.7938 0.00000
328 6.8075 0.00000
329 6.8726 0.00000
330 6.8802 0.00000
331 6.9176 0.00000
332 6.9356 0.00000
333 6.9453 0.00000
334 7.0031 0.00000
335 7.0361 0.00000
336 7.0597 0.00000
337 7.0946 0.00000
338 7.1130 0.00000
339 7.1809 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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 57472.09949 57428.37703-68869.10685 -6.93634 305.19414 -142.07702
Hartree 67575.80349 67203.42689-56739.88851 24.90590 302.02006 -32.71477
E(xc) -2611.06001 -2609.33397 -2610.71812 0.78627 -0.16659 -0.31293
Local ************************117720.03632 5.60064 -611.48083 132.08619
n-local -803.70521 -795.30684 -779.57610 -9.53823 -0.81815 -4.64401
augment 337.11612 331.36835 328.78239 -0.28242 0.41559 3.12663
Kinetic 10559.07935 10466.81388 10424.53255 -6.16877 5.34289 46.81463
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0863770 -25.6379495 -42.3411249 8.3670419 0.5071246 2.2787208
in kB -11.5860785 -18.4655187 -30.4958411 6.0262919 0.3652522 1.6412296
external PRESSURE = -20.1824794 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.816E+01 0.625E+02 -.126E+03 -.124E+02 -.782E+02 0.112E+03 0.541E+01 0.155E+02 0.123E+02 -.105E-02 -.180E-02 -.836E-02
0.553E+01 -.823E+02 0.642E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.511E+01 0.568E-04 -.889E-03 0.352E-02
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0.151E+02 0.210E+03 -.902E+03 -.216E+02 -.233E+03 0.918E+03 0.629E+01 0.223E+02 -.158E+02 0.251E-03 0.953E-03 -.245E-02
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0.748E+02 0.127E+03 -.993E+03 -.866E+02 -.131E+03 0.102E+04 0.118E+02 0.364E+01 -.293E+02 0.128E-02 0.637E-04 -.985E-03
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 0.317E-03 -.143E-02 0.699E-02
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0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 0.555E-03 -.154E-02 0.217E-02
-.523E+01 0.526E+01 -.491E+03 0.577E+01 -.204E+02 0.481E+03 -.594E+00 0.151E+02 0.107E+02 -.165E-02 0.952E-03 -.638E-02
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0.445E+01 0.490E+02 0.702E+03 -.451E+01 -.641E+02 -.705E+03 0.160E+00 0.151E+02 0.361E+01 -.851E-03 -.152E-02 0.521E-02
0.462E+02 0.623E+02 -.182E+03 -.602E+02 -.757E+02 0.167E+03 0.131E+02 0.136E+02 0.176E+02 -.120E-03 0.133E-02 -.895E-02
0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 0.114E-02 0.291E-03 0.511E-02
0.258E+02 0.150E+02 -.389E+03 -.362E+02 -.855E+01 0.401E+03 0.102E+02 -.644E+01 -.121E+02 0.140E-03 0.174E-02 -.740E-02
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0.496E+02 -.113E+03 -.644E+03 -.671E+02 0.114E+03 0.624E+03 0.178E+02 -.114E+01 0.194E+02 0.160E-02 -.147E-02 -.185E-02
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0.517E+02 -.141E+03 -.818E+03 -.257E+02 0.128E+03 0.814E+03 -.260E+02 0.126E+02 0.462E+01 0.180E-02 -.115E-02 -.511E-03
0.576E+02 0.101E+03 -.911E+03 -.657E+02 -.105E+03 0.923E+03 0.824E+01 0.305E+01 -.121E+02 0.762E-03 -.333E-02 0.421E-03
0.661E+00 -.731E+01 -.496E+03 -.209E+02 0.323E+02 0.488E+03 0.203E+02 -.250E+02 0.807E+01 0.219E-02 -.249E-02 -.480E-02
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0.893E+02 -.152E+03 -.695E+03 -.101E+03 0.175E+03 0.669E+03 0.119E+02 -.234E+02 0.258E+02 -.443E-03 -.628E-03 -.468E-02
-.106E+03 0.947E+02 -.910E+03 0.970E+02 -.127E+03 0.928E+03 0.862E+01 0.323E+02 -.182E+02 0.510E-03 -.143E-02 0.350E-02
0.152E+03 -.130E+03 -.866E+03 -.183E+03 0.144E+03 0.850E+03 0.307E+02 -.141E+02 0.159E+02 0.132E-02 -.199E-02 0.393E-02
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.167E-03 0.230E-03 0.907E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.232E-04 -.198E-03 0.873E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.464E-03 0.152E-02 0.963E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.501E-04 0.236E-03 0.120E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.150E-04 -.424E-03 0.998E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.102E-03 -.304E-03 0.959E-03
-.300E+02 0.427E+02 -.297E+02 0.352E+02 -.461E+02 0.254E+02 -.536E+01 0.348E+01 0.435E+01 0.288E-03 -.281E-03 -.112E-02
0.466E+02 0.545E+02 -.943E+02 -.525E+02 -.592E+02 0.908E+02 0.583E+01 0.466E+01 0.343E+01 -.754E-04 0.609E-03 -.725E-03
0.489E+02 -.754E+02 -.144E+03 -.538E+02 0.817E+02 0.143E+03 0.508E+01 -.636E+01 0.642E+00 0.172E-04 0.238E-03 -.830E-04
-.251E+02 0.750E+02 -.160E+03 0.275E+02 -.827E+02 0.161E+03 -.237E+01 0.775E+01 -.346E+00 -.151E-03 -.305E-03 -.129E-03
0.289E+02 -.427E+01 -.197E+03 -.332E+02 0.173E+01 0.203E+03 0.432E+01 0.254E+01 -.646E+01 -.429E-03 -.342E-03 -.280E-04
-.797E+02 -.497E+02 -.152E+03 0.863E+02 0.546E+02 0.153E+03 -.654E+01 -.500E+01 -.397E+00 0.130E-02 0.800E-03 0.669E-03
-.112E+02 -.147E+02 -.197E+03 0.141E+02 0.145E+02 0.204E+03 -.277E+01 0.396E-01 -.790E+01 -.179E-05 -.205E-03 0.791E-03
0.489E+02 -.673E+02 -.201E+03 -.512E+02 0.708E+02 0.208E+03 0.231E+01 -.363E+01 -.691E+01 0.176E-03 0.194E-03 0.857E-03
-----------------------------------------------------------------------------------------------
-.979E+02 -.787E+02 0.507E+02 0.497E-12 -.412E-12 0.148E-11 0.979E+02 0.788E+02 -.505E+02 0.581E-02 -.217E-01 -.194E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.028508 0.073834 0.000451
3.59852 1.21201 7.19910 -0.072558 -0.053942 0.025582
2.95826 0.87330 14.28066 0.075535 0.019342 -0.106618
0.93550 3.87752 3.50982 -0.019468 -0.009036 0.090433
0.86725 3.72603 10.84013 -0.117652 0.338592 -0.620954
3.38170 3.61775 5.35951 0.014905 0.012653 0.069397
3.33660 3.41268 12.58663 0.080125 -0.121019 -0.180603
1.21249 6.15458 8.95201 -0.046442 -0.155326 0.097043
3.65594 6.08705 7.18763 0.009617 0.019134 0.115912
3.10183 5.80267 14.39739 -0.016453 0.088777 0.007958
1.06302 8.73520 3.43736 0.013619 -0.007493 0.094395
0.81718 8.54004 10.86348 0.334628 -0.105568 -0.034065
3.46113 8.49872 5.35635 -0.001583 -0.048476 0.091766
3.32597 8.19774 12.62739 0.099802 -0.004251 -0.121704
6.04509 1.69179 9.06343 0.065783 -0.078411 -0.243125
8.42924 0.96791 7.22369 0.083744 -0.004993 -0.011822
7.90554 1.20284 14.46178 -0.110823 0.022968 0.059297
5.77098 3.59982 3.48316 0.013305 0.023815 0.076243
5.80366 4.14238 10.80307 -0.215775 0.865809 -0.274453
8.20936 3.39079 5.37960 0.035252 -0.000790 0.101177
8.12419 3.44573 12.56080 0.004510 0.015487 -0.062133
6.11699 6.61877 9.02632 -0.050709 -0.078241 0.095998
8.49158 5.89577 7.15046 0.001471 0.031060 0.083427
7.90321 6.40477 15.30469 0.058948 0.125456 0.136910
5.84218 8.47711 3.46119 0.000937 0.014608 0.084211
5.70641 9.01642 10.85556 0.388289 -0.686702 0.551517
8.30775 8.28976 5.30811 0.004128 -0.010630 0.122986
8.14767 8.33633 12.77439 -0.006867 0.047697 0.055032
9.38781 3.77632 15.24718 -0.019856 0.101320 -0.078131
5.26168 2.19747 15.28205 0.033195 -0.001824 -0.039532
5.78063 4.92258 16.84549 0.122858 -0.149640 0.165299
0.65333 0.17188 2.42458 -0.008973 -0.011587 -0.033542
0.74994 0.30361 10.27605 -0.114111 -0.024292 -0.031499
2.89341 2.36961 6.29161 -0.001755 0.039226 -0.018745
2.95826 1.84455 12.95683 -0.031216 -0.065745 -0.002929
1.46045 2.64167 2.52413 0.009483 0.006974 -0.043927
1.47769 2.71859 9.72552 -0.032439 -0.103839 -0.025300
4.03057 4.79419 6.27937 0.010737 -0.108647 -0.059725
3.46121 4.29869 13.94580 -0.061166 -0.076760 -0.033380
4.48867 3.03385 4.31613 0.055911 -0.022554 -0.049311
4.32554 3.67707 11.26406 -0.510411 -0.646371 1.307403
2.12600 4.26732 4.55778 -0.072751 0.019124 -0.052963
1.89136 3.96729 12.04271 -0.049671 -0.007120 0.016489
2.56083 0.70821 8.35057 0.039561 -0.003977 -0.023456
1.47426 0.70948 14.92819 -0.081555 0.056347 0.094599
0.09234 1.43359 7.87808 -0.025918 0.020404 -0.029734
8.73293 2.25460 15.42361 0.043585 -0.053455 0.021466
0.45069 5.09392 2.57366 0.007680 -0.001914 -0.020047
0.64666 5.15975 10.10701 -0.250240 0.127313 -0.348661
2.96019 7.25541 6.28748 -0.022905 0.083846 -0.068342
3.66164 6.71814 13.16871 -0.078261 -0.024320 -0.141122
1.57142 7.45479 2.50207 0.003656 -0.013374 -0.035397
1.35941 7.60751 9.65855 -0.039908 0.106690 0.060485
4.06550 9.69238 6.28906 0.018698 -0.062846 -0.040571
3.64278 9.20893 13.85961 0.019531 0.048379 0.031398
4.59993 7.91068 4.35144 0.057587 0.007396 -0.044031
4.24174 8.50351 11.33393 0.318568 0.181680 -0.324210
2.23129 9.13437 4.50555 -0.068715 0.021754 -0.054176
1.78037 8.43264 12.17764 -0.157116 0.069932 -0.056507
2.65578 5.64968 8.40041 0.028164 0.022333 -0.055101
0.23574 6.28246 7.66394 0.004647 0.046243 -0.054476
8.97737 5.24891 15.90090 -0.014948 0.185999 0.023003
5.39286 9.64919 2.45196 0.026214 -0.018580 -0.028471
5.56414 0.80571 10.34677 0.085598 -0.061821 0.271101
7.92117 1.92295 6.01240 -0.026232 0.062592 -0.025363
7.62058 1.95600 13.03057 -0.025894 0.040370 -0.010544
6.29447 2.33133 2.54012 -0.008440 -0.006638 -0.033512
6.37552 3.18754 9.61375 0.065522 -0.051975 0.201962
8.52188 4.35878 6.64657 -0.010677 -0.108440 -0.088436
8.94700 4.18360 13.72828 0.008302 -0.015087 0.040879
9.45771 3.23266 4.35854 0.093302 -0.016830 -0.079647
9.17844 3.20512 11.41567 1.149403 -0.316708 -1.769961
6.93539 3.97313 4.56129 -0.070689 0.019734 -0.052424
6.83889 4.25843 12.05505 0.018981 0.009079 0.015191
7.34988 0.97375 8.43341 -0.106607 0.028371 0.075994
6.49223 1.04483 15.29766 -0.177074 0.119501 0.022349
4.90850 1.83569 7.92020 0.046441 0.015345 0.061985
3.83242 1.45879 15.53748 0.036332 0.084677 -0.035247
5.35614 4.78866 2.48025 0.012791 0.010302 -0.047185
5.68422 5.66589 10.26642 -0.188839 0.036407 -0.314379
8.00619 6.80270 5.89388 -0.018350 0.075898 -0.067797
8.05056 6.99368 13.74453 -0.049768 -0.042181 0.202426
6.33458 7.19421 2.52223 0.011662 0.002177 -0.031498
6.27448 8.11851 9.63065 -0.013897 0.128858 -0.043321
8.62408 9.22829 6.60010 0.001691 -0.072790 -0.060478
8.59897 9.53773 13.92481 -0.033181 -0.080556 0.004415
9.55504 8.15649 4.28762 0.095154 -0.006473 -0.074819
9.08290 8.09782 11.38952 -0.887520 0.257582 1.973650
7.03777 8.88650 4.49301 -0.087662 0.049798 -0.077298
6.71450 8.84165 12.16913 -0.103778 0.042670 -0.066513
7.51958 6.08489 8.43223 -0.010827 -0.011020 -0.019230
6.44574 5.71049 15.55496 0.265652 0.126322 -0.138541
5.02470 6.66391 7.83341 -0.027622 0.018614 -0.074996
3.95183 5.94381 15.78123 -0.077860 0.115168 0.251176
5.33055 3.42738 16.32964 0.115535 -0.189296 -0.005461
5.27557 2.68742 13.69493 0.044699 -0.065887 0.209706
8.11027 7.62478 16.39662 -0.007343 0.041011 -0.152996
1.17057 3.57567 15.76030 0.030317 0.025730 0.003019
1.57899 6.32013 14.64957 -0.213323 0.056538 -0.035210
6.99587 4.52873 17.94933 0.053216 0.106392 -0.237358
4.76674 5.72215 17.91625 0.090498 -0.102040 0.132273
0.96103 1.11568 2.52083 -0.000906 -0.004470 0.005531
1.90207 2.92574 1.70741 0.006673 -0.012076 0.019529
0.89076 5.98822 2.57460 -0.001171 -0.009342 0.011071
2.00258 7.70348 1.66802 0.000820 -0.009827 0.035312
5.72800 0.84158 2.53904 0.001315 -0.014267 -0.012296
6.67070 2.59686 1.68494 0.001290 -0.005978 0.023787
5.73064 5.71084 2.54542 0.005750 -0.007372 0.008185
6.72419 7.44694 1.66909 0.007768 -0.013358 0.031235
5.97093 2.23080 13.16495 -0.078996 0.055354 0.050424
0.79573 0.15649 14.49843 -0.084103 -0.058361 -0.039095
7.49197 8.37251 16.29245 0.134507 -0.070105 0.079349
1.43581 2.63201 15.78821 0.006503 0.037603 0.004568
1.08546 5.99931 15.42752 0.040248 0.001840 -0.045024
7.75431 5.13833 17.97892 0.018114 -0.087472 -0.033557
5.10698 5.70573 18.82488 0.127542 -0.103409 0.052069
3.64373 6.39369 16.59494 -0.020791 -0.106624 -0.346115
-----------------------------------------------------------------------------------
total drift: 0.024349 0.013198 0.045434
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3336202944 eV
energy without entropy= -846.4724015242 energy(sigma->0) = -846.37988070
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.988 0.505 2.124
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.998 0.514 2.144
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.528 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.475 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.927 0.452 1.996
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.598 0.885 0.427 1.911
29 0.623 0.960 0.478 2.061
30 0.620 0.956 0.479 2.055
31 0.608 0.915 0.448 1.971
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.007 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.006 0.005 4.241
47 1.237 2.965 0.006 4.207
48 1.239 2.973 0.009 4.220
49 1.232 2.999 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 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.996 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 2.953 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
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 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
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 2.949 0.006 4.195
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.222
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 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.006 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.975 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.239 2.990 0.009 4.238
95 1.227 2.995 0.004 4.227
96 1.246 2.974 0.010 4.231
97 1.245 2.947 0.011 4.203
98 1.246 2.957 0.011 4.213
99 1.242 2.968 0.010 4.220
100 1.247 2.937 0.010 4.194
101 1.248 2.947 0.011 4.206
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 0.153
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.155 0.006 0.000 0.161
117 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 108.11 239.26 16.08 363.46
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1101.383
User time (sec): 901.948
System time (sec): 199.436
Elapsed time (sec): 1101.788
Maximum memory used (kb): 946660.
Average memory used (kb): N/A
Minor page faults: 335387
Major page faults: 0
Voluntary context switches: 24800