iterations/neb0_image07_iter36_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 07:34:57
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 1.63 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 0.343 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 0.319 0.596 0.615- 39 1.62 51 1.63 94 1.64 99 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 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 76 1.65 47 1.65 86 1.67
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.57 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 1.64 97 1.64 82 1.66 62 1.68
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 0.855 0.546- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.68
30 0.541 0.224 0.652- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.594 0.505 0.719- 95 1.65 100 1.67 92 1.67 101 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 0.356 0.441 0.596- 10 1.62 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 0.152 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 1.68
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 0.377 0.690 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 0.182 0.865 0.520- 12 1.63 14 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 0.540 0.678- 29 1.66 24 1.68
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 0.783 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 1.57 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 0.665 0.106 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.62 3 1.63
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 0.827 0.717 0.587- 28 1.65 24 1.66
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 0.884 0.979 0.594- 17 1.67 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 0.908 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 0.663- 24 1.64 31 1.67
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.611 0.674- 117 0.99 10 1.64
95 0.547 0.351 0.697- 30 1.62 31 1.65
96 0.542 0.274 0.585- 110 0.98 30 1.65
97 0.831 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.162 0.649 0.625- 114 0.97 10 1.64
100 0.716 0.465 0.766- 115 0.97 31 1.67
101 0.489 0.589 0.765- 116 0.97 31 1.69
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 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.111 0.616 0.659- 99 0.97
115 0.795 0.526 0.768- 100 0.97
116 0.523 0.586 0.804- 101 0.97
117 0.374 0.658 0.709- 94 0.99
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
0.304465650 0.089898160 0.609640610
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342857860 0.350338320 0.537379880
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319267690 0.596379470 0.614948310
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341422740 0.840974550 0.538945620
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.810916390 0.122958130 0.617195580
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833867590 0.353548290 0.536203810
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811410210 0.656928910 0.652890770
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836446150 0.854603480 0.545551270
0.963636040 0.388227580 0.650818570
0.541084020 0.224332760 0.652056430
0.593775100 0.504553360 0.719427290
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303619290 0.189122410 0.553196680
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356050990 0.440946320 0.595832060
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194244580 0.407263880 0.514041550
0.262802610 0.072679470 0.356440280
0.151719680 0.072651960 0.637050300
0.009476160 0.147120430 0.336272340
0.896061590 0.231188560 0.658291370
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376617700 0.689562580 0.562373160
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373509980 0.945021850 0.591790230
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182442030 0.865280460 0.519549450
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921244580 0.539595670 0.678346690
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782577720 0.200521370 0.556160040
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918158270 0.429360780 0.586165860
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702059520 0.436967560 0.514623170
0.754273190 0.099930330 0.359976310
0.665485540 0.106357950 0.652556150
0.503729170 0.188385610 0.338070050
0.394481490 0.149578750 0.662920770
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.827023760 0.717290260 0.586929720
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.883978260 0.978901680 0.593982450
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689322830 0.907600650 0.519431870
0.771688900 0.624455430 0.359925960
0.661396240 0.585941200 0.663167000
0.515654500 0.683876040 0.334365410
0.405868080 0.610793300 0.674425360
0.547185960 0.351191130 0.696590410
0.541850920 0.274264420 0.584961440
0.830605210 0.780938680 0.699315100
0.120670830 0.366514850 0.672714970
0.161654000 0.648515070 0.625268250
0.716479690 0.465250630 0.766114530
0.489394310 0.588950200 0.764899380
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
0.612823340 0.229165240 0.561855410
0.081348730 0.015880090 0.618841130
0.769052380 0.858495350 0.695266650
0.147594850 0.269389910 0.673940340
0.111410330 0.615510420 0.658534550
0.795038280 0.526085610 0.767665980
0.522963410 0.585950350 0.803995800
0.373510380 0.658439670 0.709212590
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
0.30446565 0.08989816 0.60964061
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34285786 0.35033832 0.53737988
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31926769 0.59637947 0.61494831
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34142274 0.84097455 0.53894562
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81091639 0.12295813 0.61719558
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83386759 0.35354829 0.53620381
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81141021 0.65692891 0.65289077
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83644615 0.85460348 0.54555127
0.96363604 0.38822758 0.65081857
0.54108402 0.22433276 0.65205643
0.59377510 0.50455336 0.71942729
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30361929 0.18912241 0.55319668
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35605099 0.44094632 0.59583206
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19424458 0.40726388 0.51404155
0.26280261 0.07267947 0.35644028
0.15171968 0.07265196 0.63705030
0.00947616 0.14712043 0.33627234
0.89606159 0.23118856 0.65829137
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37661770 0.68956258 0.56237316
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37350998 0.94502185 0.59179023
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18244203 0.86528046 0.51954945
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92124458 0.53959567 0.67834669
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78257772 0.20052137 0.55616004
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91815827 0.42936078 0.58616586
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70205952 0.43696756 0.51462317
0.75427319 0.09993033 0.35997631
0.66548554 0.10635795 0.65255615
0.50372917 0.18838561 0.33807005
0.39448149 0.14957875 0.66292077
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82702376 0.71729026 0.58692972
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88397826 0.97890168 0.59398245
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68932283 0.90760065 0.51943187
0.77168890 0.62445543 0.35992596
0.66139624 0.58594120 0.66316700
0.51565450 0.68387604 0.33436541
0.40586808 0.61079330 0.67442536
0.54718596 0.35119113 0.69659041
0.54185092 0.27426442 0.58496144
0.83060521 0.78093868 0.69931510
0.12067083 0.36651485 0.67271497
0.16165400 0.64851507 0.62526825
0.71647969 0.46525063 0.76611453
0.48939431 0.58895020 0.76489938
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
0.61282334 0.22916524 0.56185541
0.08134873 0.01588009 0.61884113
0.76905238 0.85849535 0.69526665
0.14759485 0.26938991 0.67394034
0.11141033 0.61551042 0.65853455
0.79503828 0.52608561 0.76766598
0.52296341 0.58595035 0.80399580
0.37351038 0.65843967 0.70921259
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96681072 0.87599644 14.28246513
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34091670 3.41380870 12.58956387
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11104654 5.81131240 14.40681222
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32693243 8.19472513 12.62624552
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90182880 1.19814337 14.45946055
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12547263 3.44508767 12.56201128
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90664074 6.40132552 15.29571603
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15059895 8.32752978 12.78100058
9.38997794 3.78301377 15.24716920
5.27249584 2.18597020 15.27616938
5.78593458 4.91652940 16.85451233
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95856352 1.84286928 12.96011480
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46947478 4.29672204 13.95896284
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89278135 3.96850957 12.04280094
2.56083273 0.70821201 8.35056882
1.47840511 0.70794395 14.92461057
0.09233874 1.43358855 7.87808077
8.73151087 2.25277531 15.42223956
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66988339 6.71931844 13.17509843
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63960077 9.20859531 13.86427214
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77777352 8.43156969 12.17183826
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97690199 5.25799288 15.89208918
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62568773 1.95394440 13.02953945
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94682799 4.18382884 13.73250620
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84109262 4.25795173 12.05642695
7.34987933 0.97375311 8.43340980
6.48470406 1.03638590 15.28787666
4.90849823 1.83568967 7.92019695
3.84395387 1.45754321 15.53069566
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.05878417 6.98950583 13.75040166
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.61376704 9.53873122 13.91563076
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71698224 8.84395117 12.16908363
7.51958358 6.08489354 8.43223021
6.44485661 5.70959855 15.53646426
5.02470246 6.66390697 7.83340583
3.95490845 5.95176537 15.80022152
5.33195509 3.42211875 16.31949722
5.27996876 2.67252027 13.70428943
8.09368296 7.60971640 16.38333038
1.17585518 3.57143798 15.76015105
1.57520831 6.31933837 14.64858448
6.98160737 4.53355102 17.94828605
4.76881476 5.73891921 17.91981791
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
5.97154673 2.23305943 13.16296875
0.79268806 0.15474068 14.49801196
7.49389249 8.36545341 16.28848459
1.43821145 2.62502149 15.78885862
1.08561791 5.99773050 15.42793671
7.74710741 5.12634653 17.98463293
5.09592282 5.70968771 18.83575632
3.63960467 6.41604685 16.61520561
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1356 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237573E+04 (-0.2386241E+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 = 46047.09727868
-Hartree energ DENC = -76154.33829528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05299483
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01969892
eigenvalues EBANDS = -1928.27887519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.57332053 eV
energy without entropy = 4237.59301944 energy(sigma->0) = 4237.57988683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.4662919E+04 (-0.4564873E+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 = 46047.09727868
-Hartree energ DENC = -76154.33829528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05299483
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01518014
eigenvalues EBANDS = -6591.23241377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.34533900 eV
energy without entropy = -425.36051914 energy(sigma->0) = -425.35039905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5171825E+03 (-0.5149265E+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 = 46047.09727868
-Hartree energ DENC = -76154.33829528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05299483
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10309827
eigenvalues EBANDS = -7108.50282908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.52783618 eV
energy without entropy = -942.63093445 energy(sigma->0) = -942.56220227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241824E+02 (-0.1237147E+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 = 46047.09727868
-Hartree energ DENC = -76154.33829528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05299483
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11101400
eigenvalues EBANDS = -7120.92898170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.94607307 eV
energy without entropy = -955.05708707 energy(sigma->0) = -954.98307774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4033249E+00 (-0.4027905E+00)
number of electron 560.0000393 magnetization
augmentation part 51.8962841 magnetization
Broyden mixing:
rms(total) = 0.81204E+01 rms(broyden)= 0.81147E+01
rms(prec ) = 0.84327E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -76154.33829528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05299483
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10873593
eigenvalues EBANDS = -7121.33002849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.34939793 eV
energy without entropy = -955.45813386 energy(sigma->0) = -955.38564324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1080451E+03 (-0.4707456E+02)
number of electron 560.0000341 magnetization
augmentation part 42.2610431 magnetization
Broyden mixing:
rms(total) = 0.37587E+01 rms(broyden)= 0.37563E+01
rms(prec ) = 0.37925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -77479.71716183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.86931780
PAW double counting = 45870.64608198 -45474.01907359
entropy T*S EENTRO = 0.10803976
eigenvalues EBANDS = -5748.00595742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.30430363 eV
energy without entropy = -847.41234338 energy(sigma->0) = -847.34031688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5440525E+00 (-0.1480127E+01)
number of electron 560.0000338 magnetization
augmentation part 41.5719680 magnetization
Broyden mixing:
rms(total) = 0.14742E+01 rms(broyden)= 0.14739E+01
rms(prec ) = 0.15031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
1.2529 1.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -77698.49799594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.01105431
PAW double counting = 65430.80774480 -65033.87547532
entropy T*S EENTRO = 0.06623896
eigenvalues EBANDS = -5540.08626761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76025113 eV
energy without entropy = -846.82649009 energy(sigma->0) = -846.78233078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3305787E+00 (-0.9410992E-01)
number of electron 560.0000337 magnetization
augmentation part 41.7632781 magnetization
Broyden mixing:
rms(total) = 0.60268E+00 rms(broyden)= 0.60246E+00
rms(prec ) = 0.62426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
1.0741 1.0741 2.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -77811.49914636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.07256634
PAW double counting = 75799.68862670 -75402.76351791
entropy T*S EENTRO = 0.08560451
eigenvalues EBANDS = -5430.82825538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42967242 eV
energy without entropy = -846.51527693 energy(sigma->0) = -846.45820726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3957
total energy-change (2. order) : 0.6265406E-01 (-0.6212042E-01)
number of electron 560.0000341 magnetization
augmentation part 41.7349452 magnetization
Broyden mixing:
rms(total) = 0.17451E+00 rms(broyden)= 0.17406E+00
rms(prec ) = 0.19252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
2.4737 1.1024 1.1024 0.7172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -77910.58389553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.99923364
PAW double counting = 82380.21062853 -81983.74058657
entropy T*S EENTRO = 0.06858693
eigenvalues EBANDS = -5336.13543504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36701836 eV
energy without entropy = -846.43560529 energy(sigma->0) = -846.38988067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.6510877E-02 (-0.3993749E-01)
number of electron 560.0000340 magnetization
augmentation part 41.7017409 magnetization
Broyden mixing:
rms(total) = 0.15163E+00 rms(broyden)= 0.15136E+00
rms(prec ) = 0.16666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
2.5441 1.1309 1.1309 0.6688 0.6688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -77942.07713867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08712583
PAW double counting = 83152.70404194 -82756.31082060
entropy T*S EENTRO = 0.04073857
eigenvalues EBANDS = -5305.61890422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36050748 eV
energy without entropy = -846.40124605 energy(sigma->0) = -846.37408700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.3722792E-01 (-0.1031238E-01)
number of electron 560.0000341 magnetization
augmentation part 41.6872436 magnetization
Broyden mixing:
rms(total) = 0.11552E+00 rms(broyden)= 0.11513E+00
rms(prec ) = 0.13376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
2.5375 1.1873 1.1289 0.7907 0.7907 0.3322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -77956.15694070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38983011
PAW double counting = 83201.78397066 -82805.38606843
entropy T*S EENTRO = 0.08534649
eigenvalues EBANDS = -5291.85386738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32327956 eV
energy without entropy = -846.40862605 energy(sigma->0) = -846.35172839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.2188351E-01 (-0.5220568E-02)
number of electron 560.0000340 magnetization
augmentation part 41.6860462 magnetization
Broyden mixing:
rms(total) = 0.81599E-01 rms(broyden)= 0.81311E-01
rms(prec ) = 0.96838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
2.5510 1.3034 1.0938 0.9735 0.9735 0.5559 0.3220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -77965.00752596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45632236
PAW double counting = 82972.01942903 -82575.59122802
entropy T*S EENTRO = 0.09765799
eigenvalues EBANDS = -5283.09050111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30139605 eV
energy without entropy = -846.39905403 energy(sigma->0) = -846.33394871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4137
total energy-change (2. order) : 0.9737796E-02 (-0.1089118E-01)
number of electron 560.0000339 magnetization
augmentation part 41.6837486 magnetization
Broyden mixing:
rms(total) = 0.76206E-01 rms(broyden)= 0.75742E-01
rms(prec ) = 0.87509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
2.5624 1.5630 0.9591 0.9591 1.0218 0.9563 0.5128 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -77979.46281727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54715621
PAW double counting = 82774.30404467 -82377.84208726
entropy T*S EENTRO = 0.11407839
eigenvalues EBANDS = -5268.76648268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29165825 eV
energy without entropy = -846.40573664 energy(sigma->0) = -846.32968438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.2873898E-02 (-0.8826446E-02)
number of electron 560.0000339 magnetization
augmentation part 41.6787401 magnetization
Broyden mixing:
rms(total) = 0.92212E-01 rms(broyden)= 0.91580E-01
rms(prec ) = 0.10867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0369
2.5642 1.6026 1.0216 1.0216 1.0229 0.9168 0.4659 0.4659 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -77990.36368031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67853347
PAW double counting = 82603.00091029 -82206.51594635
entropy T*S EENTRO = 0.11628036
eigenvalues EBANDS = -5258.01933148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28878435 eV
energy without entropy = -846.40506471 energy(sigma->0) = -846.32754447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.8239428E-02 (-0.1988697E-02)
number of electron 560.0000339 magnetization
augmentation part 41.6798898 magnetization
Broyden mixing:
rms(total) = 0.27355E-01 rms(broyden)= 0.26673E-01
rms(prec ) = 0.38993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
2.5232 2.4200 0.9935 0.9935 1.0493 1.0493 0.8373 0.4181 0.4181 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -77996.52029902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69030670
PAW double counting = 82549.06949063 -82152.56869558
entropy T*S EENTRO = 0.12416740
eigenvalues EBANDS = -5251.88996473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28054492 eV
energy without entropy = -846.40471233 energy(sigma->0) = -846.32193406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1604018E-04 (-0.1782300E-02)
number of electron 560.0000337 magnetization
augmentation part 41.6810296 magnetization
Broyden mixing:
rms(total) = 0.48589E-01 rms(broyden)= 0.48169E-01
rms(prec ) = 0.59712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
2.5874 2.4749 1.1364 1.1364 1.0455 1.0455 0.7618 0.7618 0.3708 0.3708
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78016.31772991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77358186
PAW double counting = 82312.77403405 -81916.22398986
entropy T*S EENTRO = 0.13944604
eigenvalues EBANDS = -5232.24032075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28052888 eV
energy without entropy = -846.41997493 energy(sigma->0) = -846.32701090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2999469E-02 (-0.6437551E-03)
number of electron 560.0000339 magnetization
augmentation part 41.6809340 magnetization
Broyden mixing:
rms(total) = 0.17725E-01 rms(broyden)= 0.17206E-01
rms(prec ) = 0.25073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
2.8182 2.5488 1.1744 1.1744 1.1251 1.1251 0.9332 0.6932 0.6932 0.3685
0.3685 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78021.36946105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81159095
PAW double counting = 82286.60475102 -81890.04491243
entropy T*S EENTRO = 0.13836335
eigenvalues EBANDS = -5227.23231093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27752942 eV
energy without entropy = -846.41589276 energy(sigma->0) = -846.32365053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1279866E-02 (-0.5204930E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6817330 magnetization
Broyden mixing:
rms(total) = 0.15021E-01 rms(broyden)= 0.14938E-01
rms(prec ) = 0.20186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1073
2.8023 2.5430 1.5247 1.1699 1.1699 1.0500 1.0500 0.8001 0.6579 0.6579
0.3612 0.3612 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78031.23589783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83638096
PAW double counting = 82276.87586128 -81880.30360720
entropy T*S EENTRO = 0.14262287
eigenvalues EBANDS = -5217.40861904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27880928 eV
energy without entropy = -846.42143215 energy(sigma->0) = -846.32635024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1797219E-02 (-0.2442583E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6819314 magnetization
Broyden mixing:
rms(total) = 0.10687E-01 rms(broyden)= 0.10604E-01
rms(prec ) = 0.14516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
3.2636 2.5518 1.8229 1.1643 1.1643 1.0069 1.0069 0.8965 0.8965 0.6361
0.6361 0.3629 0.3629 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78037.91990421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85665966
PAW double counting = 82305.50998437 -81908.93561897
entropy T*S EENTRO = 0.14387832
eigenvalues EBANDS = -5210.75005535
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28060650 eV
energy without entropy = -846.42448482 energy(sigma->0) = -846.32856594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2771306E-02 (-0.1541178E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6813942 magnetization
Broyden mixing:
rms(total) = 0.71700E-02 rms(broyden)= 0.71208E-02
rms(prec ) = 0.97882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
3.6319 2.5714 2.1888 1.2073 1.2073 1.0663 1.0663 1.0246 0.9902 0.6641
0.6641 0.5306 0.3633 0.3633 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78045.45536119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88141295
PAW double counting = 82318.40847319 -81921.83265839
entropy T*S EENTRO = 0.14627247
eigenvalues EBANDS = -5203.24596652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28337781 eV
energy without entropy = -846.42965027 energy(sigma->0) = -846.33213529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2722725E-02 (-0.9780156E-04)
number of electron 560.0000338 magnetization
augmentation part 41.6805027 magnetization
Broyden mixing:
rms(total) = 0.13979E-01 rms(broyden)= 0.13929E-01
rms(prec ) = 0.17689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
3.9347 2.5530 2.4483 1.4097 1.1410 1.1410 1.0867 1.0867 0.7736 0.7736
0.7269 0.6175 0.6175 0.3628 0.3628 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78050.33990366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89426447
PAW double counting = 82336.08478397 -81939.51127206
entropy T*S EENTRO = 0.14717240
eigenvalues EBANDS = -5198.37559533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28610053 eV
energy without entropy = -846.43327293 energy(sigma->0) = -846.33515800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1075533E-02 (-0.6337183E-04)
number of electron 560.0000338 magnetization
augmentation part 41.6802481 magnetization
Broyden mixing:
rms(total) = 0.72339E-02 rms(broyden)= 0.72063E-02
rms(prec ) = 0.87370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
4.4181 2.5405 2.3531 1.6695 1.1709 1.1709 1.0899 1.0899 0.8920 0.8920
0.7002 0.7002 0.5633 0.5633 0.3628 0.3628 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78052.03545092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89721471
PAW double counting = 82346.89329979 -81950.32109366
entropy T*S EENTRO = 0.14595572
eigenvalues EBANDS = -5196.68155138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28717606 eV
energy without entropy = -846.43313178 energy(sigma->0) = -846.33582797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.8702157E-03 (-0.3969387E-04)
number of electron 560.0000338 magnetization
augmentation part 41.6804883 magnetization
Broyden mixing:
rms(total) = 0.49576E-02 rms(broyden)= 0.48346E-02
rms(prec ) = 0.58881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
4.7872 2.7023 2.4250 1.1265 1.1265 1.3812 1.2095 1.2095 0.9343 0.9343
0.7540 0.7540 0.6523 0.6523 0.5611 0.3628 0.3628 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78053.31592249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89986112
PAW double counting = 82350.34459914 -81953.77197169
entropy T*S EENTRO = 0.14574305
eigenvalues EBANDS = -5195.40480508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28804628 eV
energy without entropy = -846.43378933 energy(sigma->0) = -846.33662730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.6963707E-03 (-0.2108812E-04)
number of electron 560.0000338 magnetization
augmentation part 41.6804947 magnetization
Broyden mixing:
rms(total) = 0.33143E-02 rms(broyden)= 0.32865E-02
rms(prec ) = 0.40869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
5.8281 2.7966 2.2149 2.2149 1.1526 1.1526 1.1864 1.1864 1.0270 1.0270
0.7755 0.7755 0.7852 0.6763 0.6763 0.5801 0.3628 0.3628 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78054.59801372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89951181
PAW double counting = 82353.05462908 -81956.48284234
entropy T*S EENTRO = 0.14649820
eigenvalues EBANDS = -5194.12297535
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28874265 eV
energy without entropy = -846.43524085 energy(sigma->0) = -846.33757538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.6727855E-03 (-0.8583991E-05)
number of electron 560.0000338 magnetization
augmentation part 41.6804932 magnetization
Broyden mixing:
rms(total) = 0.25646E-02 rms(broyden)= 0.25633E-02
rms(prec ) = 0.29566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
6.5123 2.7654 2.3633 1.9160 1.7657 1.1416 1.1416 1.0771 1.0771 0.7607
0.7607 0.8518 0.8518 0.2466 0.3628 0.3628 0.7829 0.6542 0.6542 0.5696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78055.58547822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90117843
PAW double counting = 82353.84129440 -81957.27044848
entropy T*S EENTRO = 0.14639664
eigenvalues EBANDS = -5193.13680787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28941544 eV
energy without entropy = -846.43581207 energy(sigma->0) = -846.33821431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.1778934E-03 (-0.4373030E-05)
number of electron 560.0000338 magnetization
augmentation part 41.6804709 magnetization
Broyden mixing:
rms(total) = 0.13191E-02 rms(broyden)= 0.12837E-02
rms(prec ) = 0.15029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
6.7818 2.8968 2.4800 2.0476 2.0476 1.1321 1.1321 1.0801 1.0801 0.9591
0.8580 0.8580 0.7841 0.7841 0.6931 0.6931 0.6528 0.5905 0.3628 0.3628
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78055.89320237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90243083
PAW double counting = 82355.70778419 -81959.13710665
entropy T*S EENTRO = 0.14620902
eigenvalues EBANDS = -5192.83015802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28959333 eV
energy without entropy = -846.43580235 energy(sigma->0) = -846.33832967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.1225730E-03 (-0.2487935E-05)
number of electron 560.0000338 magnetization
augmentation part 41.6805353 magnetization
Broyden mixing:
rms(total) = 0.24245E-02 rms(broyden)= 0.24178E-02
rms(prec ) = 0.27827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
7.2944 3.1630 2.5242 2.2785 2.2785 1.1691 1.1691 0.9440 0.9440 1.0729
1.0729 0.7723 0.7723 0.8406 0.8406 0.8796 0.2466 0.3628 0.3628 0.6600
0.6600 0.5739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78056.01358776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90202200
PAW double counting = 82357.24715904 -81960.67666444
entropy T*S EENTRO = 0.14614452
eigenvalues EBANDS = -5192.70923894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28971590 eV
energy without entropy = -846.43586042 energy(sigma->0) = -846.33843074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7180026E-04 (-0.1087006E-05)
number of electron 560.0000338 magnetization
augmentation part 41.6805044 magnetization
Broyden mixing:
rms(total) = 0.10232E-02 rms(broyden)= 0.10180E-02
rms(prec ) = 0.11560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
7.7150 3.5117 2.5904 2.1581 2.1581 1.1572 1.1572 1.2819 1.0899 1.0899
0.8804 0.8804 0.8190 0.8190 0.9361 0.8535 0.8535 0.2466 0.3628 0.3628
0.6724 0.6724 0.5767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78056.16002537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90208259
PAW double counting = 82357.16574299 -81960.59546744
entropy T*S EENTRO = 0.14626466
eigenvalues EBANDS = -5192.56283482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28978770 eV
energy without entropy = -846.43605237 energy(sigma->0) = -846.33854259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3208451E-04 (-0.8468892E-06)
number of electron 560.0000338 magnetization
augmentation part 41.6804622 magnetization
Broyden mixing:
rms(total) = 0.30176E-03 rms(broyden)= 0.28116E-03
rms(prec ) = 0.32645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
7.7661 3.6174 2.5935 2.1555 2.1555 1.1558 1.1558 1.3460 0.9472 0.9472
1.0544 1.0544 0.8104 0.8104 0.9733 0.8311 0.8311 0.2466 0.3628 0.3628
0.6668 0.6668 0.6655 0.5794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78056.16642885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90207381
PAW double counting = 82356.30369407 -81959.73339744
entropy T*S EENTRO = 0.14625181
eigenvalues EBANDS = -5192.55646286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28981979 eV
energy without entropy = -846.43607159 energy(sigma->0) = -846.33857039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7729854E-05 (-0.2862237E-06)
number of electron 560.0000338 magnetization
augmentation part 41.6804622 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.09727868
-Hartree energ DENC = -78056.14086064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90195982
PAW double counting = 82356.32190878 -81959.75152437
entropy T*S EENTRO = 0.14622637
eigenvalues EBANDS = -5192.58198714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28982752 eV
energy without entropy = -846.43605389 energy(sigma->0) = -846.33856964
--------------------------------------------------------------------------------------------------------
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 -90.0932 2 -90.1108 3 -90.0701 4 -89.9075 5 -89.9591
6 -90.0986 7 -90.2855 8 -90.0307 9 -90.0618 10 -89.7578
11 -89.9074 12 -90.2251 13 -90.0965 14 -90.1057 15 -90.2328
16 -90.0674 17 -91.0025 18 -89.9109 19 -90.2081 20 -90.0637
21 -90.2688 22 -90.0233 23 -89.9892 24 -90.4372 25 -89.9122
26 -90.3657 27 -90.0747 28 -91.1077 29 -90.6145 30 -90.4317
31 -90.3189 32 -75.4602 33 -76.0998 34 -75.9827 35 -76.0041
36 -76.4547 37 -75.9329 38 -75.9761 39 -75.6305 40 -75.9765
41 -76.1252 42 -75.9974 43 -75.7087 44 -75.9708 45 -76.1915
46 -75.9405 47 -76.4897 48 -75.4423 49 -75.9199 50 -75.9368
51 -75.9771 52 -76.4420 53 -76.0387 54 -75.9951 55 -76.0951
56 -75.9837 57 -76.1353 58 -75.9936 59 -76.1830 60 -75.9297
61 -75.8941 62 -76.3659 63 -75.4488 64 -76.2882 65 -75.9408
66 -76.7242 67 -76.4860 68 -76.2184 69 -75.9367 70 -76.3926
71 -75.9941 72 -76.1990 73 -75.9881 74 -76.3502 75 -76.0191
76 -76.5536 77 -76.0702 78 -76.1558 79 -75.4459 80 -75.9009
81 -75.9197 82 -76.4408 83 -76.4917 84 -76.0072 85 -75.9683
86 -76.7356 87 -76.0035 88 -76.3262 89 -76.0000 90 -76.2356
91 -75.9481 92 -75.7893 93 -75.9670 94 -76.0580 95 -76.1486
96 -76.2992 97 -76.0634 98 -76.1790 99 -75.7615 100 -75.7898
101 -76.0844 102 -38.9401 103 -40.6851 104 -38.9536 105 -40.6655
106 -38.9221 107 -40.7096 108 -38.9399 109 -40.7175 110 -40.2864
111 -40.1711 112 -40.4128 113 -40.0231 114 -39.9274 115 -40.1121
116 -40.2348 117 -39.8929
E-fermi : -2.2919 XC(G=0): -6.1315 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2214 2.00000
2 -21.6852 2.00000
3 -21.6491 2.00000
4 -21.5313 2.00000
5 -21.4937 2.00000
6 -21.3889 2.00000
7 -21.3705 2.00000
8 -21.3339 2.00000
9 -21.3010 2.00000
10 -21.2727 2.00000
11 -21.2601 2.00000
12 -21.2451 2.00000
13 -21.1971 2.00000
14 -21.0945 2.00000
15 -21.0872 2.00000
16 -20.9596 2.00000
17 -20.9130 2.00000
18 -20.9023 2.00000
19 -20.8649 2.00000
20 -20.8161 2.00000
21 -20.7653 2.00000
22 -20.7567 2.00000
23 -20.7359 2.00000
24 -20.6864 2.00000
25 -20.5967 2.00000
26 -20.5225 2.00000
27 -20.4436 2.00000
28 -20.4081 2.00000
29 -20.3486 2.00000
30 -20.3245 2.00000
31 -20.2955 2.00000
32 -20.2696 2.00000
33 -20.2528 2.00000
34 -20.1888 2.00000
35 -20.1733 2.00000
36 -20.1042 2.00000
37 -20.0998 2.00000
38 -20.0737 2.00000
39 -20.0439 2.00000
40 -20.0358 2.00000
41 -20.0223 2.00000
42 -19.9590 2.00000
43 -19.9328 2.00000
44 -19.8922 2.00000
45 -19.8696 2.00000
46 -19.8519 2.00000
47 -19.8146 2.00000
48 -19.8052 2.00000
49 -19.7530 2.00000
50 -19.7451 2.00000
51 -19.7228 2.00000
52 -19.7177 2.00000
53 -19.7017 2.00000
54 -19.6769 2.00000
55 -19.6702 2.00000
56 -19.6596 2.00000
57 -19.6545 2.00000
58 -19.6282 2.00000
59 -19.6263 2.00000
60 -19.6202 2.00000
61 -19.6089 2.00000
62 -19.6049 2.00000
63 -19.5925 2.00000
64 -19.5785 2.00000
65 -19.5730 2.00000
66 -19.5544 2.00000
67 -19.5408 2.00000
68 -19.5344 2.00000
69 -19.5314 2.00000
70 -19.4044 2.00000
71 -11.5354 2.00000
72 -11.1092 2.00000
73 -11.0175 2.00000
74 -10.7670 2.00000
75 -10.7585 2.00000
76 -10.7250 2.00000
77 -10.7104 2.00000
78 -10.6723 2.00000
79 -10.6178 2.00000
80 -10.5489 2.00000
81 -10.3430 2.00000
82 -9.9539 2.00000
83 -9.9384 2.00000
84 -9.9288 2.00000
85 -9.7791 2.00000
86 -9.7655 2.00000
87 -9.7515 2.00000
88 -9.7409 2.00000
89 -9.6793 2.00000
90 -9.5951 2.00000
91 -9.5492 2.00000
92 -9.3194 2.00000
93 -9.0569 2.00000
94 -8.8895 2.00000
95 -8.8678 2.00000
96 -8.7853 2.00000
97 -8.7697 2.00000
98 -8.7410 2.00000
99 -8.7084 2.00000
100 -8.6324 2.00000
101 -8.5628 2.00000
102 -8.5055 2.00000
103 -8.4574 2.00000
104 -8.3222 2.00000
105 -8.2845 2.00000
106 -8.2546 2.00000
107 -8.1794 2.00000
108 -8.1128 2.00000
109 -8.0194 2.00000
110 -8.0081 2.00000
111 -8.0017 2.00000
112 -7.9734 2.00000
113 -7.9062 2.00000
114 -7.8908 2.00000
115 -7.8662 2.00000
116 -7.8230 2.00000
117 -7.8082 2.00000
118 -7.7906 2.00000
119 -7.7617 2.00000
120 -7.7159 2.00000
121 -7.6890 2.00000
122 -7.6565 2.00000
123 -7.6447 2.00000
124 -7.5993 2.00000
125 -7.5915 2.00000
126 -7.5347 2.00000
127 -7.5160 2.00000
128 -7.4726 2.00000
129 -7.4676 2.00000
130 -7.4446 2.00000
131 -7.4041 2.00000
132 -7.3889 2.00000
133 -7.3347 2.00000
134 -7.3268 2.00000
135 -7.3148 2.00000
136 -7.2348 2.00000
137 -7.1818 2.00000
138 -7.1697 2.00000
139 -7.0184 2.00000
140 -6.9177 2.00000
141 -6.7398 2.00000
142 -6.3663 2.00000
143 -6.0444 2.00000
144 -5.8287 2.00000
145 -5.7247 2.00000
146 -5.6734 2.00000
147 -5.6470 2.00000
148 -5.5661 2.00000
149 -5.5167 2.00000
150 -5.4801 2.00000
151 -5.4293 2.00000
152 -5.4107 2.00000
153 -5.3752 2.00000
154 -5.3395 2.00000
155 -5.3220 2.00000
156 -5.2858 2.00000
157 -5.2725 2.00000
158 -5.2615 2.00000
159 -5.2347 2.00000
160 -5.2224 2.00000
161 -5.2061 2.00000
162 -5.1581 2.00000
163 -5.1400 2.00000
164 -5.1193 2.00000
165 -5.0980 2.00000
166 -5.0935 2.00000
167 -5.0654 2.00000
168 -4.9912 2.00000
169 -4.9761 2.00000
170 -4.9507 2.00000
171 -4.9141 2.00000
172 -4.9031 2.00000
173 -4.8788 2.00000
174 -4.8403 2.00000
175 -4.8206 2.00000
176 -4.8129 2.00000
177 -4.7844 2.00000
178 -4.7526 2.00000
179 -4.7046 2.00000
180 -4.6875 2.00000
181 -4.6697 2.00000
182 -4.6481 2.00000
183 -4.6350 2.00000
184 -4.6162 2.00000
185 -4.5791 2.00000
186 -4.5547 2.00000
187 -4.5427 2.00000
188 -4.5331 2.00000
189 -4.5252 2.00000
190 -4.5106 2.00000
191 -4.4955 2.00000
192 -4.4541 2.00000
193 -4.4238 2.00000
194 -4.4052 2.00000
195 -4.3920 2.00000
196 -4.3764 2.00000
197 -4.3406 2.00000
198 -4.3235 2.00000
199 -4.3159 2.00000
200 -4.2726 2.00000
201 -4.2400 2.00000
202 -4.2097 2.00000
203 -4.1770 2.00000
204 -4.1578 2.00000
205 -4.1397 2.00000
206 -4.1251 2.00000
207 -4.1049 2.00000
208 -4.0917 2.00000
209 -4.0719 2.00000
210 -4.0479 2.00000
211 -4.0403 2.00000
212 -4.0228 2.00000
213 -3.9756 2.00000
214 -3.9382 2.00000
215 -3.8963 2.00000
216 -3.8628 2.00000
217 -3.8599 2.00000
218 -3.7995 2.00000
219 -3.7838 2.00000
220 -3.7668 2.00000
221 -3.7558 2.00000
222 -3.7469 2.00000
223 -3.7158 2.00000
224 -3.6907 2.00000
225 -3.6611 2.00000
226 -3.6341 2.00000
227 -3.6210 2.00000
228 -3.5960 2.00000
229 -3.5884 2.00000
230 -3.5696 2.00000
231 -3.5549 2.00000
232 -3.5460 2.00000
233 -3.5333 2.00000
234 -3.5114 2.00000
235 -3.4670 2.00000
236 -3.4426 2.00000
237 -3.4093 2.00000
238 -3.3985 2.00000
239 -3.3804 2.00000
240 -3.3595 2.00000
241 -3.3529 2.00000
242 -3.3250 2.00000
243 -3.2873 2.00000
244 -3.2734 2.00000
245 -3.2451 2.00000
246 -3.2064 2.00000
247 -3.1726 2.00000
248 -3.1653 2.00000
249 -3.1535 2.00000
250 -3.1395 2.00000
251 -3.1193 2.00000
252 -3.1038 2.00000
253 -3.0724 2.00000
254 -3.0587 2.00000
255 -3.0401 2.00000
256 -3.0063 2.00001
257 -2.9872 2.00001
258 -2.9525 2.00003
259 -2.9496 2.00003
260 -2.9428 2.00004
261 -2.9309 2.00006
262 -2.8830 2.00024
263 -2.8752 2.00030
264 -2.8475 2.00061
265 -2.8459 2.00064
266 -2.7661 2.00404
267 -2.7407 2.00673
268 -2.7306 2.00814
269 -2.6971 2.01469
270 -2.6582 2.02648
271 -2.6555 2.02748
272 -2.5948 2.05400
273 -2.5373 2.07091
274 -2.5279 2.07027
275 -2.5008 2.05831
276 -2.4869 2.04475
277 -2.4456 1.96321
278 -2.4383 1.94120
279 -2.3933 1.74781
280 -2.3825 1.68674
281 2.6698 -0.00000
282 3.1237 0.00000
283 3.6575 0.00000
284 4.0314 0.00000
285 4.3821 0.00000
286 4.4051 0.00000
287 4.5142 0.00000
288 4.5986 0.00000
289 4.6456 0.00000
290 4.8391 0.00000
291 4.9610 0.00000
292 5.0373 0.00000
293 5.1152 0.00000
294 5.2904 0.00000
295 5.3023 0.00000
296 5.3809 0.00000
297 5.4003 0.00000
298 5.4420 0.00000
299 5.5370 0.00000
300 5.5459 0.00000
301 5.5927 0.00000
302 5.6828 0.00000
303 5.7821 0.00000
304 5.8293 0.00000
305 5.8587 0.00000
306 5.9326 0.00000
307 6.0139 0.00000
308 6.0869 0.00000
309 6.1425 0.00000
310 6.2160 0.00000
311 6.2397 0.00000
312 6.2870 0.00000
313 6.3431 0.00000
314 6.3861 0.00000
315 6.4112 0.00000
316 6.4514 0.00000
317 6.4894 0.00000
318 6.4931 0.00000
319 6.5475 0.00000
320 6.5584 0.00000
321 6.6001 0.00000
322 6.6174 0.00000
323 6.6450 0.00000
324 6.6835 0.00000
325 6.7042 0.00000
326 6.7442 0.00000
327 6.7974 0.00000
328 6.8106 0.00000
329 6.8695 0.00000
330 6.8720 0.00000
331 6.9136 0.00000
332 6.9364 0.00000
333 6.9657 0.00000
334 7.0022 0.00000
335 7.0322 0.00000
336 7.0580 0.00000
337 7.0977 0.00000
338 7.1127 0.00000
339 7.1878 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2030 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57484.09386 57451.15792-68888.34308 -15.04061 300.30623 -139.58457
Hartree 67590.87854 67228.05214-56762.99613 23.30976 304.25155 -34.84125
E(xc) -2611.05501 -2609.31757 -2610.74385 0.79575 -0.14128 -0.34070
Local ************************117763.04959 14.61581 -610.33864 131.95102
n-local -804.02744 -795.74277 -779.09767 -9.93448 -1.33342 -3.98858
augment 337.16726 331.43479 328.78227 -0.24040 0.49088 3.08689
Kinetic 10559.27212 10467.05976 10424.08129 -5.61423 6.10157 46.42880
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3853685 -26.1381237 -41.6703890 7.8915945 -0.6631175 2.7116093
in kB -11.8014246 -18.8257650 -30.0127492 5.6838549 -0.4776049 1.9530139
external PRESSURE = -20.2133129 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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0.469E+02 0.625E+02 -.181E+03 -.610E+02 -.755E+02 0.166E+03 0.132E+02 0.133E+02 0.176E+02 0.273E-04 0.266E-03 -.288E-03
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0.253E+02 0.154E+02 -.388E+03 -.352E+02 -.865E+01 0.400E+03 0.984E+01 -.675E+01 -.119E+02 -.106E-02 0.690E-03 -.117E-02
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-.305E+02 0.416E+02 -.280E+02 0.360E+02 -.450E+02 0.235E+02 -.545E+01 0.341E+01 0.453E+01 -.321E-03 0.685E-04 -.210E-03
0.463E+02 0.539E+02 -.951E+02 -.520E+02 -.585E+02 0.918E+02 0.579E+01 0.458E+01 0.334E+01 0.482E-03 0.397E-03 -.232E-03
0.480E+02 -.773E+02 -.145E+03 -.531E+02 0.840E+02 0.144E+03 0.507E+01 -.661E+01 0.583E+00 -.731E-04 0.138E-03 -.293E-03
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0.283E+02 -.402E+01 -.197E+03 -.326E+02 0.146E+01 0.204E+03 0.430E+01 0.256E+01 -.649E+01 0.210E-03 -.278E-03 -.204E-03
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-.100E+02 -.134E+02 -.196E+03 0.127E+02 0.132E+02 0.204E+03 -.262E+01 0.141E+00 -.786E+01 -.136E-03 -.202E-03 -.118E-03
0.491E+02 -.675E+02 -.200E+03 -.512E+02 0.708E+02 0.206E+03 0.225E+01 -.357E+01 -.661E+01 -.171E-03 -.137E-03 -.275E-03
-----------------------------------------------------------------------------------------------
-.959E+02 -.779E+02 0.477E+02 0.711E-14 -.995E-13 -.313E-12 0.960E+02 0.779E+02 -.477E+02 -.383E-02 -.674E-02 0.496E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.037476 0.052840 0.016971
3.59852 1.21201 7.19910 -0.075802 -0.055768 0.026720
2.96681 0.87600 14.28247 -0.190323 -0.091891 -0.063216
0.93550 3.87752 3.50982 -0.019484 -0.008808 0.088935
0.86725 3.72603 10.84013 -0.092634 0.338156 -0.589654
3.38170 3.61775 5.35951 0.014365 0.011549 0.066977
3.34092 3.41381 12.58956 -0.057904 -0.054367 0.004206
1.21249 6.15458 8.95201 -0.047465 -0.130322 0.102935
3.65594 6.08705 7.18763 0.005181 0.018942 0.113917
3.11105 5.81131 14.40681 -0.131847 -0.187247 0.145229
1.06302 8.73520 3.43736 0.013451 -0.007139 0.092820
0.81718 8.54004 10.86348 0.212345 -0.102383 -0.125147
3.46113 8.49872 5.35635 -0.001774 -0.047279 0.090222
3.32693 8.19473 12.62625 -0.021359 0.186443 -0.009465
6.04509 1.69179 9.06343 0.068370 -0.091623 -0.244792
8.42924 0.96791 7.22369 0.085883 -0.005410 -0.008593
7.90183 1.19814 14.45946 0.139749 0.043377 0.068174
5.77098 3.59982 3.48316 0.013179 0.024336 0.074702
5.80366 4.14238 10.80307 -0.138900 0.871036 -0.239822
8.20936 3.39079 5.37960 0.035266 -0.001942 0.099354
8.12547 3.44509 12.56201 0.060074 0.006987 0.011126
6.11699 6.61877 9.02632 -0.041816 -0.062718 0.087326
8.49158 5.89577 7.15046 0.004630 0.032025 0.082395
7.90664 6.40133 15.29572 -0.334941 -0.067717 0.236596
5.84218 8.47711 3.46119 0.001298 0.014848 0.082821
5.70641 9.01642 10.85556 0.464855 -0.685374 0.596853
8.30775 8.28976 5.30811 0.004901 -0.009043 0.122002
8.15060 8.32753 12.78100 -0.036637 0.238135 -0.179987
9.38998 3.78301 15.24717 0.055087 -0.177484 0.045528
5.27250 2.18597 15.27617 -0.148776 0.294388 0.357869
5.78593 4.91653 16.85451 -0.160899 0.182713 -0.535784
0.65333 0.17188 2.42458 -0.009121 -0.011679 -0.033258
0.74994 0.30361 10.27605 -0.110364 -0.004399 -0.055405
2.89341 2.36961 6.29161 -0.001448 0.040110 -0.018854
2.95856 1.84287 12.96011 0.023420 0.126577 -0.146724
1.46045 2.64167 2.52413 0.009697 0.007329 -0.043587
1.47769 2.71859 9.72552 -0.030860 -0.095143 -0.023958
4.03057 4.79419 6.27937 0.011592 -0.107781 -0.058652
3.46947 4.29672 13.95896 -0.122004 0.059296 -0.192933
4.48867 3.03385 4.31613 0.055632 -0.022467 -0.048505
4.32554 3.67707 11.26406 -0.489938 -0.649980 1.336818
2.12600 4.26732 4.55778 -0.072174 0.019268 -0.051987
1.89278 3.96851 12.04280 0.028029 -0.038350 0.058792
2.56083 0.70821 8.35057 0.044111 -0.001444 -0.027589
1.47841 0.70794 14.92461 -0.139228 0.014282 0.064242
0.09234 1.43359 7.87808 -0.026641 0.023401 -0.034309
8.73151 2.25278 15.42224 0.021500 0.020382 -0.002223
0.45069 5.09392 2.57366 0.007487 -0.002123 -0.019577
0.64666 5.15975 10.10701 -0.250169 0.121621 -0.346874
2.96019 7.25541 6.28748 -0.022142 0.082770 -0.067446
3.66988 6.71932 13.17510 -0.083373 0.006688 -0.187236
1.57142 7.45479 2.50207 0.003807 -0.013358 -0.035022
1.35941 7.60751 9.65855 -0.035279 0.084858 0.028056
4.06550 9.69238 6.28906 0.019338 -0.062856 -0.040636
3.63960 9.20860 13.86427 0.061862 -0.162100 -0.167448
4.59993 7.91068 4.35144 0.057219 0.007095 -0.043249
4.24174 8.50351 11.33393 0.313870 0.169837 -0.324457
2.23129 9.13437 4.50555 -0.068110 0.021578 -0.053362
1.77777 8.43157 12.17184 0.128776 0.008529 0.149548
2.65578 5.64968 8.40041 0.031878 0.019188 -0.056367
0.23574 6.28246 7.66394 0.002063 0.042373 -0.057282
8.97690 5.25799 15.89209 0.204307 -0.057348 0.166501
5.39286 9.64919 2.45196 0.025987 -0.018755 -0.028016
5.56414 0.80571 10.34677 0.077033 -0.057978 0.267833
7.92117 1.92295 6.01240 -0.026666 0.063420 -0.025974
7.62569 1.95394 13.02954 -0.079090 0.059709 -0.043245
6.29447 2.33133 2.54012 -0.008189 -0.006442 -0.033227
6.37552 3.18754 9.61375 0.060121 -0.042560 0.209862
8.52188 4.35878 6.64657 -0.010979 -0.107920 -0.087578
8.94683 4.18383 13.73251 -0.046461 -0.022929 -0.183475
9.45771 3.23266 4.35854 0.093042 -0.016822 -0.078895
9.17844 3.20512 11.41567 1.170718 -0.298831 -1.768115
6.93539 3.97313 4.56129 -0.070255 0.019913 -0.051541
6.84109 4.25795 12.05643 -0.074250 0.015062 -0.041434
7.34988 0.97375 8.43341 -0.109178 0.031195 0.075438
6.48470 1.03639 15.28788 0.165581 -0.116024 0.063173
4.90850 1.83569 7.92020 0.047824 0.017743 0.063098
3.84395 1.45754 15.53070 -0.103871 0.012828 0.118941
5.35614 4.78866 2.48025 0.012938 0.010114 -0.046561
5.68422 5.66589 10.26642 -0.192205 0.023831 -0.300166
8.00619 6.80270 5.89388 -0.018792 0.074866 -0.066707
8.05878 6.98951 13.75040 -0.024248 0.067582 -0.154493
6.33458 7.19421 2.52223 0.011791 0.002255 -0.031084
6.27448 8.11851 9.63065 -0.021888 0.120435 -0.048470
8.62408 9.22829 6.60010 0.001364 -0.073170 -0.061491
8.61377 9.53873 13.91563 -0.167860 -0.051732 0.098022
9.55504 8.15649 4.28762 0.094778 -0.006876 -0.074051
9.08290 8.09782 11.38952 -0.907566 0.217388 2.000233
7.03777 8.88650 4.49301 -0.087337 0.049517 -0.076709
6.71698 8.84395 12.16908 -0.032729 -0.034441 -0.001816
7.51958 6.08489 8.43223 -0.014679 -0.012713 -0.017272
6.44486 5.70960 15.53646 0.106000 -0.168707 0.255113
5.02470 6.66391 7.83341 -0.026595 0.016567 -0.071949
3.95491 5.95177 15.80022 -0.379617 0.317328 0.310586
5.33196 3.42212 16.31950 0.195983 -0.058574 0.127877
5.27997 2.67252 13.70429 -0.058962 0.169364 -0.196899
8.09368 7.60972 16.38333 0.283300 0.186471 0.157096
1.17586 3.57144 15.76015 -0.101805 0.022947 -0.015352
1.57521 6.31934 14.64858 0.044497 0.031519 -0.097848
6.98161 4.53355 17.94829 0.268325 -0.145176 0.014358
4.76881 5.73892 17.91982 0.213939 -0.233701 0.208833
0.96103 1.11568 2.52083 -0.000850 -0.004530 0.005440
1.90207 2.92574 1.70741 0.006642 -0.012112 0.019432
0.89076 5.98822 2.57460 -0.001028 -0.009215 0.010911
2.00258 7.70348 1.66802 0.000812 -0.009750 0.035102
5.72800 0.84158 2.53904 0.001404 -0.014140 -0.012353
6.67070 2.59686 1.68494 0.001184 -0.006031 0.023783
5.73064 5.71084 2.54542 0.005752 -0.007488 0.008001
6.72419 7.44694 1.66909 0.007728 -0.013258 0.031006
5.97155 2.23306 13.16297 0.034416 -0.023592 -0.024087
0.79269 0.15474 14.49801 0.061465 0.044157 0.012884
7.49389 8.36545 16.28848 -0.041219 0.104787 0.044255
1.43821 2.62502 15.78886 -0.045691 0.108658 -0.010702
1.08562 5.99773 15.42794 0.027485 -0.003309 -0.011249
7.74711 5.12635 17.98463 0.168629 0.043907 -0.028759
5.09592 5.70969 18.83576 0.104040 -0.101581 -0.073958
3.63960 6.41605 16.61521 0.154894 -0.328623 -0.682037
-----------------------------------------------------------------------------------
total drift: 0.018426 0.007851 0.044090
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2898275168 eV
energy without entropy= -846.4360538869 energy(sigma->0) = -846.33856964
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.993 0.510 2.135
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.146
6 0.619 0.975 0.509 2.103
7 0.606 0.924 0.469 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.990 0.505 2.125
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.519 2.123
13 0.619 0.974 0.508 2.102
14 0.626 0.994 0.523 2.143
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.037
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.943 0.468 2.030
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.519 2.116
28 0.598 0.884 0.425 1.907
29 0.623 0.956 0.475 2.054
30 0.623 0.970 0.493 2.087
31 0.606 0.908 0.442 1.956
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 2.973 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 2.999 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.000 0.006 4.244
44 1.235 2.992 0.006 4.232
45 1.238 2.972 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.202
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.994 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.990 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 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.958 0.006 4.204
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
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 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.978 0.008 4.228
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 2.968 0.004 4.200
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 2.943 0.005 4.181
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.978 0.004 4.211
91 1.231 3.009 0.005 4.245
92 1.239 2.966 0.006 4.212
93 1.230 3.008 0.005 4.243
94 1.240 2.980 0.009 4.229
95 1.226 2.993 0.004 4.224
96 1.246 2.984 0.011 4.240
97 1.243 2.960 0.011 4.214
98 1.245 2.954 0.011 4.210
99 1.242 2.964 0.010 4.216
100 1.246 2.950 0.011 4.206
101 1.248 2.942 0.011 4.201
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.144 0.006 0.000 0.150
--------------------------------------------------
tot 108.11 239.27 16.08 363.46
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1088.728
User time (sec): 872.158
System time (sec): 216.569
Elapsed time (sec): 1089.076
Maximum memory used (kb): 951020.
Average memory used (kb): N/A
Minor page faults: 361381
Major page faults: 0
Voluntary context switches: 25813