iterations/neb0_image07_iter72_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 22:58:35
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.595 0.614- 39 1.61 99 1.63 51 1.63 94 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 0.842 0.539- 57 1.61 51 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 0.810 0.125 0.618- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.661 0.654- 92 1.63 97 1.64 82 1.67 62 1.69
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.538 0.227 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.596 0.504 0.719- 95 1.64 92 1.66 100 1.67 101 1.68
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.65
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 0.352 0.440 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.372 0.688 0.560- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.868 0.520- 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 0.924 0.542 0.679- 29 1.67 24 1.69
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.557- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.430 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.438 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.664 0.108 0.654- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.152 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.825 0.719 0.587- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.879 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.589 0.665- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.607 0.673- 117 0.96 10 1.64
95 0.551 0.351 0.698- 30 1.61 31 1.64
96 0.540 0.278 0.585- 110 0.99 30 1.66
97 0.838 0.786 0.700- 112 0.97 24 1.64
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.161 0.650 0.625- 114 0.97 10 1.63
100 0.723 0.466 0.765- 115 0.97 31 1.67
101 0.489 0.581 0.765- 116 0.97 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.231 0.563- 96 0.99
111 0.080 0.016 0.619- 45 0.98
112 0.773 0.862 0.697- 97 0.97
113 0.148 0.273 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.97
115 0.800 0.528 0.765- 100 0.97
116 0.530 0.582 0.803- 101 0.97
117 0.371 0.653 0.706- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.302314960 0.089311200 0.608992230
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341725240 0.347555570 0.536645580
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316573750 0.594825600 0.613516020
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340841180 0.841893920 0.538660180
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809521480 0.124858220 0.617981930
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833797550 0.354064250 0.536214050
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812832440 0.660622740 0.654371700
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835720290 0.856819040 0.545553140
0.963040480 0.389187880 0.650987090
0.538223060 0.226615220 0.652748620
0.596083920 0.504469360 0.719171470
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303044220 0.186571230 0.551879720
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.351542400 0.439513120 0.594561280
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193630660 0.406034380 0.513920910
0.262802610 0.072679470 0.356440280
0.149964860 0.072748840 0.637106830
0.009476160 0.147120430 0.336272340
0.896895840 0.232108550 0.658435850
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371521030 0.688144540 0.560368900
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373803630 0.944589340 0.591768840
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181849700 0.868257680 0.519958150
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.924262990 0.541950560 0.678749080
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780462670 0.201914540 0.556691850
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917676390 0.430038100 0.586197190
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702145180 0.437580930 0.514475770
0.754273190 0.099930330 0.359976310
0.664376760 0.108498050 0.653648020
0.503729170 0.188385610 0.338070050
0.390283890 0.152484790 0.662763430
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825347430 0.719333450 0.587464190
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878584070 0.979223540 0.595163740
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688307010 0.907624100 0.519300630
0.771688900 0.624455430 0.359925960
0.663400870 0.589118410 0.664518080
0.515654500 0.683876040 0.334365410
0.404651940 0.606530330 0.672718430
0.550602280 0.350549270 0.697931450
0.539865460 0.278064040 0.585273200
0.837938800 0.786485900 0.699953210
0.119989240 0.369683720 0.672765780
0.161057170 0.650022240 0.625012450
0.722590270 0.466221490 0.764570780
0.489399790 0.581107020 0.765477900
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
0.610884230 0.230850470 0.562695870
0.079872920 0.015778030 0.618996130
0.772676910 0.861756760 0.697352360
0.147629310 0.273146290 0.673983300
0.112267780 0.615553850 0.658390360
0.800342250 0.528148520 0.765220400
0.529623380 0.582385290 0.803364500
0.371312330 0.653219250 0.706153250
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
0.30231496 0.08931120 0.60899223
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34172524 0.34755557 0.53664558
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31657375 0.59482560 0.61351602
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34084118 0.84189392 0.53866018
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80952148 0.12485822 0.61798193
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83379755 0.35406425 0.53621405
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81283244 0.66062274 0.65437170
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83572029 0.85681904 0.54555314
0.96304048 0.38918788 0.65098709
0.53822306 0.22661522 0.65274862
0.59608392 0.50446936 0.71917147
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30304422 0.18657123 0.55187972
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35154240 0.43951312 0.59456128
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19363066 0.40603438 0.51392091
0.26280261 0.07267947 0.35644028
0.14996486 0.07274884 0.63710683
0.00947616 0.14712043 0.33627234
0.89689584 0.23210855 0.65843585
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37152103 0.68814454 0.56036890
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37380363 0.94458934 0.59176884
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18184970 0.86825768 0.51995815
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92426299 0.54195056 0.67874908
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78046267 0.20191454 0.55669185
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91767639 0.43003810 0.58619719
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70214518 0.43758093 0.51447577
0.75427319 0.09993033 0.35997631
0.66437676 0.10849805 0.65364802
0.50372917 0.18838561 0.33807005
0.39028389 0.15248479 0.66276343
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82534743 0.71933345 0.58746419
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87858407 0.97922354 0.59516374
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68830701 0.90762410 0.51930063
0.77168890 0.62445543 0.35992596
0.66340087 0.58911841 0.66451808
0.51565450 0.68387604 0.33436541
0.40465194 0.60653033 0.67271843
0.55060228 0.35054927 0.69793145
0.53986546 0.27806404 0.58527320
0.83793880 0.78648590 0.69995321
0.11998924 0.36968372 0.67276578
0.16105717 0.65002224 0.62501245
0.72259027 0.46622149 0.76457078
0.48939979 0.58110702 0.76547790
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
0.61088423 0.23085047 0.56269587
0.07987292 0.01577803 0.61899613
0.77267691 0.86175676 0.69735236
0.14762931 0.27314629 0.67398330
0.11226778 0.61555385 0.65839036
0.80034225 0.52814852 0.76522040
0.52962338 0.58238529 0.80336450
0.37131233 0.65321925 0.70615325
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94585371 0.87027691 14.26727509
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32988009 3.38669269 12.57236092
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08479592 5.79617099 14.37325699
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32126553 8.20368376 12.61955833
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88823635 1.21665845 14.47788290
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12479014 3.45011535 12.56225117
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92049940 6.43731938 15.33041079
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14352594 8.34911891 12.78104439
9.38417461 3.79237124 15.25111723
5.24461773 2.20821122 15.29238579
5.80843246 4.91571087 16.84851906
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95295985 1.81800977 12.92926148
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.42554164 4.28275649 13.92919141
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88679911 3.95652893 12.03997462
2.56083273 0.70821201 8.35056882
1.46130558 0.70888798 14.92593494
0.09233874 1.43358855 7.87808077
8.73964007 2.26173999 15.42562439
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.62021980 6.70550060 13.12814327
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64246219 9.20438080 13.86377102
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77200167 8.46058068 12.18141315
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00631434 5.28093968 15.90151625
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60507800 1.96751989 13.04199852
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94213240 4.19042886 13.73324018
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84192732 4.26392861 12.05297371
7.34987933 0.97375311 8.43340980
6.47389975 1.05723972 15.31345665
4.90849823 1.83568967 7.92019695
3.80305112 1.48586059 15.52700955
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04244947 7.00941532 13.76292305
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56120432 9.54186753 13.94330565
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70708376 8.84417967 12.16600898
7.51958358 6.08489354 8.43223021
6.46439037 5.74055830 15.56811693
5.02470246 6.66390697 7.83340583
3.94305799 5.91022563 15.76023211
5.36524481 3.41586426 16.35091467
5.26062180 2.70954499 13.71159324
8.16514381 7.66377029 16.39827982
1.16921355 3.60231647 15.76134141
1.56939260 6.33402471 14.64259167
7.04115082 4.54301139 17.91211957
4.76886816 5.66249276 17.93337129
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
5.95265142 2.24948085 13.18265878
0.77830729 0.15374617 14.50164325
7.52921107 8.39723363 16.33734794
1.43854724 2.66162486 15.78986508
1.09397317 5.99815369 15.42455867
7.79879099 5.14644819 17.92733866
5.16081969 5.67494863 18.82096643
3.61818616 6.36517740 16.54353237
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238098E+04 (-0.2386391E+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 = 46033.40227854
-Hartree energ DENC = -76139.10817630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09408528
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01820777
eigenvalues EBANDS = -1929.33175635
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.09813980 eV
energy without entropy = 4238.11634758 energy(sigma->0) = 4238.10420906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667128E+04 (-0.4569205E+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 = 46033.40227854
-Hartree energ DENC = -76139.10817630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09408528
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01482543
eigenvalues EBANDS = -6596.49282086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.02989151 eV
energy without entropy = -429.04471693 energy(sigma->0) = -429.03483332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5137914E+03 (-0.5115947E+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 = 46033.40227854
-Hartree energ DENC = -76139.10817630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09408528
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13980049
eigenvalues EBANDS = -7110.40916514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.82126072 eV
energy without entropy = -942.96106121 energy(sigma->0) = -942.86786089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222523E+02 (-0.1218002E+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 = 46033.40227854
-Hartree energ DENC = -76139.10817630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09408528
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14924355
eigenvalues EBANDS = -7122.64384313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04649566 eV
energy without entropy = -955.19573921 energy(sigma->0) = -955.09624351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4007892E+00 (-0.4002474E+00)
number of electron 560.0000160 magnetization
augmentation part 51.8942319 magnetization
Broyden mixing:
rms(total) = 0.81233E+01 rms(broyden)= 0.81177E+01
rms(prec ) = 0.84360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -76139.10817630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09408528
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14753693
eigenvalues EBANDS = -7123.04292570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.44728485 eV
energy without entropy = -955.59482178 energy(sigma->0) = -955.49646382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079319E+03 (-0.4709163E+02)
number of electron 560.0000138 magnetization
augmentation part 42.2579334 magnetization
Broyden mixing:
rms(total) = 0.37634E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
1.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -77466.13609607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.92745565
PAW double counting = 45876.49941290 -45479.86733641
entropy T*S EENTRO = 0.08751845
eigenvalues EBANDS = -5748.14580658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51540254 eV
energy without entropy = -847.60292099 energy(sigma->0) = -847.54457536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6807866E+00 (-0.1486325E+01)
number of electron 560.0000136 magnetization
augmentation part 41.5713310 magnetization
Broyden mixing:
rms(total) = 0.14808E+01 rms(broyden)= 0.14805E+01
rms(prec ) = 0.15091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2375 1.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -77683.34371110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07466258
PAW double counting = 65424.68973801 -65027.74231601
entropy T*S EENTRO = 0.11151666
eigenvalues EBANDS = -5541.74395565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83461598 eV
energy without entropy = -846.94613264 energy(sigma->0) = -846.87178820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3248441E+00 (-0.1472186E+00)
number of electron 560.0000140 magnetization
augmentation part 41.7764347 magnetization
Broyden mixing:
rms(total) = 0.59422E+00 rms(broyden)= 0.59413E+00
rms(prec ) = 0.61541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
1.0937 1.0937 2.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -77792.13799632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.19165952
PAW double counting = 75978.48875139 -75581.55020682
entropy T*S EENTRO = 0.10104686
eigenvalues EBANDS = -5436.72247603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50977188 eV
energy without entropy = -846.61081874 energy(sigma->0) = -846.54345417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) :-0.3072479E-01 (-0.1028291E+00)
number of electron 560.0000135 magnetization
augmentation part 41.7211497 magnetization
Broyden mixing:
rms(total) = 0.19878E+00 rms(broyden)= 0.19831E+00
rms(prec ) = 0.21759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
2.5123 1.1199 1.1199 0.6214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -77925.16718925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48961392
PAW double counting = 82847.10082627 -82450.70242059
entropy T*S EENTRO = 0.08285542
eigenvalues EBANDS = -5308.46363196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54049668 eV
energy without entropy = -846.62335210 energy(sigma->0) = -846.56811515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.7718682E-01 (-0.2511100E-01)
number of electron 560.0000136 magnetization
augmentation part 41.6899418 magnetization
Broyden mixing:
rms(total) = 0.14805E+00 rms(broyden)= 0.14787E+00
rms(prec ) = 0.16272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
2.5363 1.1341 1.1341 0.6058 0.6058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -77948.28323482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26877641
PAW double counting = 83245.09189347 -82848.73956410
entropy T*S EENTRO = 0.09702433
eigenvalues EBANDS = -5286.01765468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46330985 eV
energy without entropy = -846.56033418 energy(sigma->0) = -846.49565130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2903628E-01 (-0.9686796E-02)
number of electron 560.0000138 magnetization
augmentation part 41.6826459 magnetization
Broyden mixing:
rms(total) = 0.10770E+00 rms(broyden)= 0.10749E+00
rms(prec ) = 0.12479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
2.5450 1.2151 1.1082 0.7645 0.7645 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -77954.43866477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41668490
PAW double counting = 83144.96778823 -82748.58504279
entropy T*S EENTRO = 0.11371377
eigenvalues EBANDS = -5280.02820245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43427358 eV
energy without entropy = -846.54798734 energy(sigma->0) = -846.47217817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.2596494E-01 (-0.2521270E-02)
number of electron 560.0000135 magnetization
augmentation part 41.6802965 magnetization
Broyden mixing:
rms(total) = 0.94362E-01 rms(broyden)= 0.93980E-01
rms(prec ) = 0.10903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
2.5441 1.4120 1.0533 0.9114 0.9114 0.6404 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -77964.28156988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51354195
PAW double counting = 82947.11518615 -82550.68674311
entropy T*S EENTRO = 0.13602460
eigenvalues EBANDS = -5270.32419789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40830864 eV
energy without entropy = -846.54433324 energy(sigma->0) = -846.45365017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) :-0.1501114E-01 (-0.1834313E-01)
number of electron 560.0000139 magnetization
augmentation part 41.6836619 magnetization
Broyden mixing:
rms(total) = 0.21537E+00 rms(broyden)= 0.21427E+00
rms(prec ) = 0.24555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0216
2.5676 1.6211 1.0010 1.0010 0.7121 0.7121 0.2787 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -77971.11555356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60986822
PAW double counting = 82722.44010120 -82325.96053239
entropy T*S EENTRO = 0.12572370
eigenvalues EBANDS = -5263.64237648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42331978 eV
energy without entropy = -846.54904347 energy(sigma->0) = -846.46522768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.2671808E-01 (-0.2281562E-02)
number of electron 560.0000138 magnetization
augmentation part 41.6790196 magnetization
Broyden mixing:
rms(total) = 0.74118E-01 rms(broyden)= 0.71891E-01
rms(prec ) = 0.88387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
2.5450 1.9263 1.0351 1.0351 0.7805 0.7805 0.5400 0.2277 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -77980.47034705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72335777
PAW double counting = 82651.70285446 -82255.21444028
entropy T*S EENTRO = 0.13906330
eigenvalues EBANDS = -5254.39653943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39660170 eV
energy without entropy = -846.53566500 energy(sigma->0) = -846.44295614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.7899649E-03 (-0.2205389E-02)
number of electron 560.0000136 magnetization
augmentation part 41.6765690 magnetization
Broyden mixing:
rms(total) = 0.60532E-01 rms(broyden)= 0.60339E-01
rms(prec ) = 0.72985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0294
2.5842 2.2235 1.0731 1.0731 0.9609 0.7461 0.7461 0.4327 0.2274 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -77989.52999390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78056291
PAW double counting = 82490.56281124 -82094.04245388
entropy T*S EENTRO = 0.14234609
eigenvalues EBANDS = -5245.43011365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39739167 eV
energy without entropy = -846.53973775 energy(sigma->0) = -846.44484036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.6505592E-02 (-0.2176018E-02)
number of electron 560.0000137 magnetization
augmentation part 41.6782233 magnetization
Broyden mixing:
rms(total) = 0.19167E-01 rms(broyden)= 0.18414E-01
rms(prec ) = 0.27007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0532
2.6938 2.4982 1.1618 1.1618 0.7663 0.7663 0.9191 0.7341 0.4263 0.2285
0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -77999.19339505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84468201
PAW double counting = 82388.94243650 -81992.38338299
entropy T*S EENTRO = 0.13951977
eigenvalues EBANDS = -5235.86019584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39088608 eV
energy without entropy = -846.53040584 energy(sigma->0) = -846.43739266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.2665110E-02 (-0.5895304E-03)
number of electron 560.0000137 magnetization
augmentation part 41.6812793 magnetization
Broyden mixing:
rms(total) = 0.51068E-01 rms(broyden)= 0.50895E-01
rms(prec ) = 0.59685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0623
2.7313 2.6045 1.2033 1.2033 0.8902 0.8902 0.8788 0.7234 0.7234 0.4417
0.2287 0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78009.78400781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89321297
PAW double counting = 82320.63122922 -81924.04513927
entropy T*S EENTRO = 0.14100719
eigenvalues EBANDS = -5225.34930301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39355118 eV
energy without entropy = -846.53455838 energy(sigma->0) = -846.44055358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.2120244E-03 (-0.3524084E-03)
number of electron 560.0000137 magnetization
augmentation part 41.6797497 magnetization
Broyden mixing:
rms(total) = 0.11107E-01 rms(broyden)= 0.10671E-01
rms(prec ) = 0.14830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1242
3.2025 2.6460 1.7309 1.1349 1.1349 1.0901 0.7318 0.7318 0.6551 0.6551
0.4444 0.2286 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78018.76009024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92907216
PAW double counting = 82327.44269924 -81930.85606451
entropy T*S EENTRO = 0.14408464
eigenvalues EBANDS = -5216.41291402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39376321 eV
energy without entropy = -846.53784785 energy(sigma->0) = -846.44179142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4192593E-02 (-0.1911106E-03)
number of electron 560.0000137 magnetization
augmentation part 41.6781674 magnetization
Broyden mixing:
rms(total) = 0.84405E-02 rms(broyden)= 0.83370E-02
rms(prec ) = 0.10937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
3.4000 2.6099 2.1263 1.0255 1.0255 0.7351 0.7351 1.0217 0.8486 0.8486
0.6067 0.4432 0.2286 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78027.75822809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96501183
PAW double counting = 82344.16562470 -81947.57892697
entropy T*S EENTRO = 0.14522709
eigenvalues EBANDS = -5207.45611389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39795580 eV
energy without entropy = -846.54318289 energy(sigma->0) = -846.44636483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.1995255E-02 (-0.7056613E-04)
number of electron 560.0000137 magnetization
augmentation part 41.6782788 magnetization
Broyden mixing:
rms(total) = 0.10662E-01 rms(broyden)= 0.10642E-01
rms(prec ) = 0.12505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
3.8913 2.5949 2.3132 1.0590 1.0590 0.9996 0.9996 0.7222 0.7222 0.7946
0.7946 0.4909 0.4487 0.2286 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78030.98758508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97214895
PAW double counting = 82367.51014587 -81970.92399526
entropy T*S EENTRO = 0.14566059
eigenvalues EBANDS = -5204.23577565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39995106 eV
energy without entropy = -846.54561164 energy(sigma->0) = -846.44850459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1925686E-02 (-0.3366298E-04)
number of electron 560.0000137 magnetization
augmentation part 41.6780800 magnetization
Broyden mixing:
rms(total) = 0.44881E-02 rms(broyden)= 0.44635E-02
rms(prec ) = 0.55022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
4.7256 2.5753 2.3831 1.4964 1.1353 1.1353 0.7354 0.7354 0.8296 0.8296
0.9128 0.7866 0.5326 0.4455 0.2286 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78034.18096704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97941489
PAW double counting = 82382.11372644 -81985.52796179
entropy T*S EENTRO = 0.14562937
eigenvalues EBANDS = -5201.05116813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40187674 eV
energy without entropy = -846.54750612 energy(sigma->0) = -846.45041987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1801080E-02 (-0.3875002E-04)
number of electron 560.0000137 magnetization
augmentation part 41.6780135 magnetization
Broyden mixing:
rms(total) = 0.76424E-02 rms(broyden)= 0.75888E-02
rms(prec ) = 0.91172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
5.6825 2.5561 2.5561 1.4444 1.4444 1.1219 1.1219 0.9748 0.9748 0.7322
0.7322 0.7212 0.7212 0.5328 0.4450 0.2286 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78036.79874969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98276457
PAW double counting = 82387.50824685 -81990.92246203
entropy T*S EENTRO = 0.14529820
eigenvalues EBANDS = -5198.43822526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40367782 eV
energy without entropy = -846.54897603 energy(sigma->0) = -846.45211056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.8546173E-03 (-0.2752346E-04)
number of electron 560.0000137 magnetization
augmentation part 41.6780163 magnetization
Broyden mixing:
rms(total) = 0.18078E-02 rms(broyden)= 0.17123E-02
rms(prec ) = 0.21090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
6.3146 2.8848 2.5011 1.9879 1.1757 1.1757 0.9639 0.9639 1.0215 0.7335
0.7335 0.8562 0.7131 0.7131 0.5341 0.4450 0.2286 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78038.21430454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98209536
PAW double counting = 82388.66285618 -81992.07768301
entropy T*S EENTRO = 0.14568371
eigenvalues EBANDS = -5197.02262967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40453244 eV
energy without entropy = -846.55021615 energy(sigma->0) = -846.45309368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.4353559E-03 (-0.3614311E-05)
number of electron 560.0000137 magnetization
augmentation part 41.6779335 magnetization
Broyden mixing:
rms(total) = 0.17159E-02 rms(broyden)= 0.17087E-02
rms(prec ) = 0.19954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
6.6155 2.8813 2.5574 1.8038 1.0541 1.0541 1.2557 1.1792 1.1792 0.9430
0.9430 0.7330 0.7330 0.6958 0.6958 0.5319 0.4450 0.2286 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78038.70982629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98075757
PAW double counting = 82388.99834858 -81992.41404466
entropy T*S EENTRO = 0.14562039
eigenvalues EBANDS = -5196.52527292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40496780 eV
energy without entropy = -846.55058819 energy(sigma->0) = -846.45350793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1680548E-03 (-0.1346037E-05)
number of electron 560.0000137 magnetization
augmentation part 41.6778767 magnetization
Broyden mixing:
rms(total) = 0.11759E-02 rms(broyden)= 0.11753E-02
rms(prec ) = 0.13898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
7.2603 3.2894 2.5637 2.0275 2.0275 1.0621 1.0621 1.1478 1.0273 1.0273
0.9121 0.9121 0.7334 0.7334 0.6798 0.6798 0.5310 0.4450 0.2286 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78038.86794859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98114729
PAW double counting = 82389.00904906 -81992.42468643
entropy T*S EENTRO = 0.14561099
eigenvalues EBANDS = -5196.36775770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40513585 eV
energy without entropy = -846.55074684 energy(sigma->0) = -846.45367285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1766788E-03 (-0.1262070E-05)
number of electron 560.0000137 magnetization
augmentation part 41.6779434 magnetization
Broyden mixing:
rms(total) = 0.46558E-03 rms(broyden)= 0.45704E-03
rms(prec ) = 0.52600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
7.6799 3.5175 2.5865 2.3280 1.9006 1.0373 1.0373 1.1075 1.1075 1.0659
0.9298 0.9298 0.7332 0.7332 0.8293 0.6927 0.6927 0.5312 0.4450 0.2286
0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78038.97950876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98006076
PAW double counting = 82388.10634443 -81991.52190140
entropy T*S EENTRO = 0.14547140
eigenvalues EBANDS = -5196.25522850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40531253 eV
energy without entropy = -846.55078393 energy(sigma->0) = -846.45380300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3606347E-04 (-0.4890430E-06)
number of electron 560.0000137 magnetization
augmentation part 41.6779358 magnetization
Broyden mixing:
rms(total) = 0.39257E-03 rms(broyden)= 0.39198E-03
rms(prec ) = 0.43633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
7.6947 3.6357 2.5826 2.1760 2.1760 1.0729 1.0729 1.1702 1.0785 1.0785
0.9411 0.9411 0.7329 0.7329 0.7523 0.7189 0.7189 0.2286 0.2286 0.4450
0.5400 0.5183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78039.04576825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98041672
PAW double counting = 82386.95842927 -81990.37391701
entropy T*S EENTRO = 0.14544163
eigenvalues EBANDS = -5196.18940048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40534859 eV
energy without entropy = -846.55079022 energy(sigma->0) = -846.45382914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1578232E-04 (-0.2354338E-06)
number of electron 560.0000137 magnetization
augmentation part 41.6779388 magnetization
Broyden mixing:
rms(total) = 0.27634E-03 rms(broyden)= 0.27523E-03
rms(prec ) = 0.32988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
7.9613 4.0868 2.5739 2.5739 2.0808 1.4402 1.0945 1.0945 1.0992 1.0992
0.9405 0.9405 0.9526 0.9526 0.7331 0.7331 0.2286 0.2286 0.8039 0.6797
0.6797 0.4450 0.5310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78039.04191326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98055484
PAW double counting = 82386.73982741 -81990.15536816
entropy T*S EENTRO = 0.14543472
eigenvalues EBANDS = -5196.19334945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40536438 eV
energy without entropy = -846.55079909 energy(sigma->0) = -846.45384261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1374031E-04 (-0.1583224E-06)
number of electron 560.0000137 magnetization
augmentation part 41.6779215 magnetization
Broyden mixing:
rms(total) = 0.24187E-03 rms(broyden)= 0.24170E-03
rms(prec ) = 0.27844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
8.0225 4.2534 2.7845 2.6318 1.9667 1.9667 1.0673 1.0673 1.1178 1.1178
0.9828 0.9828 0.7330 0.7330 0.8932 0.8932 0.9506 0.2286 0.2286 0.6767
0.6767 0.7308 0.4450 0.5311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78039.04439666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98071399
PAW double counting = 82386.37585682 -81989.79135265
entropy T*S EENTRO = 0.14541829
eigenvalues EBANDS = -5196.19106743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40537812 eV
energy without entropy = -846.55079640 energy(sigma->0) = -846.45385088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2626693E-05 (-0.6079326E-07)
number of electron 560.0000137 magnetization
augmentation part 41.6779215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.40227854
-Hartree energ DENC = -78039.04155412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98079699
PAW double counting = 82386.29807203 -81989.71349299
entropy T*S EENTRO = 0.14540344
eigenvalues EBANDS = -5196.19405562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40538074 eV
energy without entropy = -846.55078419 energy(sigma->0) = -846.45384856
--------------------------------------------------------------------------------------------------------
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 -90.1020 2 -90.1170 3 -90.1418 4 -89.9208 5 -89.9359
6 -90.1082 7 -90.2416 8 -90.0466 9 -90.0645 10 -89.7099
11 -89.9205 12 -90.2331 13 -90.1054 14 -90.0642 15 -90.2245
16 -90.0802 17 -90.9824 18 -89.9241 19 -90.1803 20 -90.0776
21 -90.2567 22 -90.0071 23 -89.9989 24 -90.5233 25 -89.9255
26 -90.3345 27 -90.0896 28 -91.1090 29 -90.6194 30 -90.4860
31 -90.2925 32 -75.4752 33 -76.0952 34 -75.9906 35 -76.0414
36 -76.4666 37 -75.9511 38 -75.9811 39 -75.5962 40 -75.9896
41 -76.1001 42 -76.0101 43 -75.7012 44 -75.9828 45 -76.2174
46 -75.9615 47 -76.5467 48 -75.4570 49 -75.9246 50 -75.9410
51 -75.9133 52 -76.4532 53 -76.0766 54 -76.0013 55 -76.1215
56 -75.9959 57 -76.1202 58 -76.0056 59 -76.1707 60 -75.9389
61 -75.9116 62 -76.3554 63 -75.4638 64 -76.2702 65 -75.9538
66 -76.7093 67 -76.4982 68 -76.2001 69 -75.9507 70 -76.3863
71 -76.0098 72 -76.1962 73 -76.0027 74 -76.3160 75 -76.0216
76 -76.4970 77 -76.0688 78 -76.1834 79 -75.4607 80 -75.8646
81 -75.9320 82 -76.3093 83 -76.5037 84 -75.9853 85 -75.9859
86 -76.7282 87 -76.0197 88 -76.3406 89 -76.0155 90 -76.2491
91 -75.9456 92 -75.9870 93 -75.9575 94 -76.0715 95 -76.2653
96 -76.2949 97 -76.1707 98 -76.1923 99 -75.7306 100 -75.7387
101 -76.0498 102 -38.9534 103 -40.6951 104 -38.9666 105 -40.6751
106 -38.9356 107 -40.7203 108 -38.9530 109 -40.7282 110 -40.2308
111 -40.2158 112 -40.4532 113 -40.0788 114 -39.8844 115 -40.0711
116 -40.2594 117 -40.2327
E-fermi : -2.3067 XC(G=0): -6.1292 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1964 2.00000
2 -21.6890 2.00000
3 -21.6339 2.00000
4 -21.5253 2.00000
5 -21.4997 2.00000
6 -21.3970 2.00000
7 -21.3781 2.00000
8 -21.3464 2.00000
9 -21.3133 2.00000
10 -21.2826 2.00000
11 -21.2724 2.00000
12 -21.2552 2.00000
13 -21.2098 2.00000
14 -21.1065 2.00000
15 -21.0868 2.00000
16 -20.9699 2.00000
17 -20.9332 2.00000
18 -20.9104 2.00000
19 -20.8601 2.00000
20 -20.8165 2.00000
21 -20.7738 2.00000
22 -20.7670 2.00000
23 -20.7483 2.00000
24 -20.7005 2.00000
25 -20.6112 2.00000
26 -20.5126 2.00000
27 -20.4586 2.00000
28 -20.4242 2.00000
29 -20.3583 2.00000
30 -20.3311 2.00000
31 -20.3088 2.00000
32 -20.2789 2.00000
33 -20.2681 2.00000
34 -20.1986 2.00000
35 -20.1728 2.00000
36 -20.1171 2.00000
37 -20.0961 2.00000
38 -20.0881 2.00000
39 -20.0661 2.00000
40 -20.0547 2.00000
41 -20.0231 2.00000
42 -19.9392 2.00000
43 -19.9155 2.00000
44 -19.9082 2.00000
45 -19.8814 2.00000
46 -19.8439 2.00000
47 -19.8352 2.00000
48 -19.8007 2.00000
49 -19.7608 2.00000
50 -19.7461 2.00000
51 -19.7361 2.00000
52 -19.7270 2.00000
53 -19.7077 2.00000
54 -19.6891 2.00000
55 -19.6781 2.00000
56 -19.6694 2.00000
57 -19.6645 2.00000
58 -19.6522 2.00000
59 -19.6402 2.00000
60 -19.6369 2.00000
61 -19.6331 2.00000
62 -19.6208 2.00000
63 -19.6174 2.00000
64 -19.6012 2.00000
65 -19.5855 2.00000
66 -19.5731 2.00000
67 -19.5632 2.00000
68 -19.5509 2.00000
69 -19.5454 2.00000
70 -19.3989 2.00000
71 -11.5340 2.00000
72 -11.1105 2.00000
73 -11.0150 2.00000
74 -10.7801 2.00000
75 -10.7653 2.00000
76 -10.7195 2.00000
77 -10.7104 2.00000
78 -10.6747 2.00000
79 -10.6269 2.00000
80 -10.5584 2.00000
81 -10.3426 2.00000
82 -9.9660 2.00000
83 -9.9506 2.00000
84 -9.9247 2.00000
85 -9.7815 2.00000
86 -9.7644 2.00000
87 -9.7454 2.00000
88 -9.7339 2.00000
89 -9.6838 2.00000
90 -9.6030 2.00000
91 -9.5597 2.00000
92 -9.2902 2.00000
93 -9.0227 2.00000
94 -8.8994 2.00000
95 -8.8719 2.00000
96 -8.7954 2.00000
97 -8.7486 2.00000
98 -8.7437 2.00000
99 -8.7015 2.00000
100 -8.6280 2.00000
101 -8.5643 2.00000
102 -8.5122 2.00000
103 -8.4518 2.00000
104 -8.3220 2.00000
105 -8.2898 2.00000
106 -8.2539 2.00000
107 -8.1647 2.00000
108 -8.1288 2.00000
109 -8.0233 2.00000
110 -8.0145 2.00000
111 -8.0022 2.00000
112 -7.9861 2.00000
113 -7.9087 2.00000
114 -7.8839 2.00000
115 -7.8774 2.00000
116 -7.8280 2.00000
117 -7.8188 2.00000
118 -7.8023 2.00000
119 -7.7558 2.00000
120 -7.7190 2.00000
121 -7.6933 2.00000
122 -7.6611 2.00000
123 -7.6457 2.00000
124 -7.6078 2.00000
125 -7.5766 2.00000
126 -7.5384 2.00000
127 -7.5175 2.00000
128 -7.4823 2.00000
129 -7.4680 2.00000
130 -7.4578 2.00000
131 -7.4026 2.00000
132 -7.3947 2.00000
133 -7.3425 2.00000
134 -7.3373 2.00000
135 -7.3271 2.00000
136 -7.2428 2.00000
137 -7.1946 2.00000
138 -7.1802 2.00000
139 -6.9860 2.00000
140 -6.9168 2.00000
141 -6.7410 2.00000
142 -6.3565 2.00000
143 -6.0483 2.00000
144 -5.8484 2.00000
145 -5.7370 2.00000
146 -5.6975 2.00000
147 -5.6591 2.00000
148 -5.5882 2.00000
149 -5.5110 2.00000
150 -5.4780 2.00000
151 -5.4353 2.00000
152 -5.4101 2.00000
153 -5.3807 2.00000
154 -5.3485 2.00000
155 -5.3309 2.00000
156 -5.2884 2.00000
157 -5.2802 2.00000
158 -5.2695 2.00000
159 -5.2446 2.00000
160 -5.2343 2.00000
161 -5.2112 2.00000
162 -5.1780 2.00000
163 -5.1467 2.00000
164 -5.1242 2.00000
165 -5.1052 2.00000
166 -5.1019 2.00000
167 -5.0813 2.00000
168 -5.0044 2.00000
169 -4.9910 2.00000
170 -4.9571 2.00000
171 -4.9196 2.00000
172 -4.9066 2.00000
173 -4.8858 2.00000
174 -4.8443 2.00000
175 -4.8266 2.00000
176 -4.8153 2.00000
177 -4.7870 2.00000
178 -4.7587 2.00000
179 -4.7110 2.00000
180 -4.6951 2.00000
181 -4.6729 2.00000
182 -4.6493 2.00000
183 -4.6436 2.00000
184 -4.6147 2.00000
185 -4.5873 2.00000
186 -4.5643 2.00000
187 -4.5566 2.00000
188 -4.5403 2.00000
189 -4.5310 2.00000
190 -4.5190 2.00000
191 -4.4884 2.00000
192 -4.4473 2.00000
193 -4.4305 2.00000
194 -4.4132 2.00000
195 -4.3957 2.00000
196 -4.3847 2.00000
197 -4.3476 2.00000
198 -4.3411 2.00000
199 -4.3237 2.00000
200 -4.2704 2.00000
201 -4.2478 2.00000
202 -4.2183 2.00000
203 -4.1900 2.00000
204 -4.1629 2.00000
205 -4.1415 2.00000
206 -4.1345 2.00000
207 -4.1144 2.00000
208 -4.0814 2.00000
209 -4.0707 2.00000
210 -4.0583 2.00000
211 -4.0430 2.00000
212 -4.0213 2.00000
213 -3.9750 2.00000
214 -3.9384 2.00000
215 -3.9021 2.00000
216 -3.8722 2.00000
217 -3.8669 2.00000
218 -3.8083 2.00000
219 -3.7965 2.00000
220 -3.7722 2.00000
221 -3.7658 2.00000
222 -3.7598 2.00000
223 -3.7390 2.00000
224 -3.6908 2.00000
225 -3.6664 2.00000
226 -3.6444 2.00000
227 -3.6218 2.00000
228 -3.6103 2.00000
229 -3.5962 2.00000
230 -3.5795 2.00000
231 -3.5588 2.00000
232 -3.5500 2.00000
233 -3.5339 2.00000
234 -3.5163 2.00000
235 -3.4784 2.00000
236 -3.4373 2.00000
237 -3.4164 2.00000
238 -3.4023 2.00000
239 -3.3908 2.00000
240 -3.3668 2.00000
241 -3.3632 2.00000
242 -3.3267 2.00000
243 -3.2970 2.00000
244 -3.2834 2.00000
245 -3.2561 2.00000
246 -3.2157 2.00000
247 -3.1846 2.00000
248 -3.1746 2.00000
249 -3.1569 2.00000
250 -3.1504 2.00000
251 -3.1231 2.00000
252 -3.1065 2.00000
253 -3.0817 2.00000
254 -3.0697 2.00000
255 -3.0373 2.00000
256 -3.0078 2.00001
257 -2.9949 2.00001
258 -2.9625 2.00004
259 -2.9595 2.00004
260 -2.9427 2.00007
261 -2.9378 2.00008
262 -2.9063 2.00019
263 -2.8830 2.00036
264 -2.8688 2.00052
265 -2.8492 2.00085
266 -2.8276 2.00143
267 -2.7642 2.00567
268 -2.7402 2.00896
269 -2.7093 2.01531
270 -2.6611 2.03104
271 -2.6563 2.03298
272 -2.5988 2.05874
273 -2.5539 2.07087
274 -2.5466 2.07072
275 -2.5071 2.05067
276 -2.4906 2.02940
277 -2.4610 1.96499
278 -2.4555 1.94871
279 -2.4127 1.77246
280 -2.3963 1.68039
281 2.6600 -0.00000
282 3.1166 0.00000
283 3.6635 0.00000
284 4.0495 0.00000
285 4.3756 0.00000
286 4.4004 0.00000
287 4.4762 0.00000
288 4.5732 0.00000
289 4.6436 0.00000
290 4.8574 0.00000
291 4.9530 0.00000
292 5.0568 0.00000
293 5.1104 0.00000
294 5.2979 0.00000
295 5.3028 0.00000
296 5.3870 0.00000
297 5.4146 0.00000
298 5.4430 0.00000
299 5.5334 0.00000
300 5.5526 0.00000
301 5.5913 0.00000
302 5.7022 0.00000
303 5.7786 0.00000
304 5.8446 0.00000
305 5.8532 0.00000
306 5.9516 0.00000
307 6.0273 0.00000
308 6.0954 0.00000
309 6.1648 0.00000
310 6.2247 0.00000
311 6.2503 0.00000
312 6.2804 0.00000
313 6.3480 0.00000
314 6.3777 0.00000
315 6.4147 0.00000
316 6.4536 0.00000
317 6.4824 0.00000
318 6.5006 0.00000
319 6.5538 0.00000
320 6.5655 0.00000
321 6.6093 0.00000
322 6.6176 0.00000
323 6.6509 0.00000
324 6.6851 0.00000
325 6.7004 0.00000
326 6.7526 0.00000
327 6.7958 0.00000
328 6.7978 0.00000
329 6.8652 0.00000
330 6.8914 0.00000
331 6.9263 0.00000
332 6.9323 0.00000
333 6.9467 0.00000
334 6.9985 0.00000
335 7.0310 0.00000
336 7.0465 0.00000
337 7.0880 0.00000
338 7.1023 0.00000
339 7.1675 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1761 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 57485.51853 57427.12698-68879.43187 14.28814 310.65458 -149.44559
Hartree 67584.35878 67198.94537-56744.33297 34.17719 301.54677 -41.55934
E(xc) -2611.14200 -2609.43918 -2610.87888 0.80438 -0.15149 -0.35833
Local ************************117733.50403 -24.10321 -614.37572 148.14346
n-local -803.69157 -795.33885 -779.47495 -8.89580 -0.63549 -4.12188
augment 336.98100 331.33097 328.85188 -0.40691 0.26741 3.12840
Kinetic 10557.97705 10467.11647 10427.03900 -8.39712 3.32863 46.92245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8976976 -25.3305487 -41.1265680 7.4666648 0.6346893 2.7091694
in kB -11.4501837 -18.2441158 -29.6210666 5.3778028 0.4571297 1.9512566
external PRESSURE = -19.7717887 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.165E+02 0.212E+03 -.903E+03 -.228E+02 -.234E+03 0.919E+03 0.621E+01 0.224E+02 -.159E+02 -.877E-05 -.144E-03 -.824E-03
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0.485E+02 0.628E+02 -.184E+03 -.628E+02 -.763E+02 0.169E+03 0.133E+02 0.138E+02 0.173E+02 -.113E-03 0.146E-03 -.519E-03
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.465E-03 0.187E-03 0.403E-03
0.243E+02 0.159E+02 -.390E+03 -.344E+02 -.965E+01 0.402E+03 0.101E+02 -.620E+01 -.123E+02 -.381E-04 0.249E-03 -.642E-03
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0.585E+02 -.117E+03 -.646E+03 -.763E+02 0.119E+03 0.627E+03 0.179E+02 -.162E+01 0.195E+02 0.333E-03 0.309E-03 -.131E-02
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0.423E+02 -.137E+03 -.818E+03 -.153E+02 0.122E+03 0.813E+03 -.269E+02 0.145E+02 0.482E+01 -.878E-03 -.762E-05 -.978E-03
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0.844E+02 -.155E+03 -.693E+03 -.969E+02 0.179E+03 0.668E+03 0.124E+02 -.242E+02 0.256E+02 0.326E-04 -.263E-03 -.586E-03
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0.159E+03 -.124E+03 -.862E+03 -.193E+03 0.136E+03 0.848E+03 0.335E+02 -.120E+02 0.146E+02 -.787E-03 -.366E-04 0.307E-03
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-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.198E-04 0.124E-03 0.117E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.606E-04 -.841E-04 0.149E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.198E-04 -.801E-04 0.140E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.453E-04 0.564E-05 0.227E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.866E-05 0.975E-04 0.167E-03
-.303E+02 0.427E+02 -.302E+02 0.357E+02 -.462E+02 0.258E+02 -.538E+01 0.353E+01 0.437E+01 -.327E-04 -.247E-04 -.144E-03
0.465E+02 0.542E+02 -.947E+02 -.524E+02 -.589E+02 0.914E+02 0.582E+01 0.463E+01 0.334E+01 0.319E-04 0.917E-04 -.963E-04
0.509E+02 -.746E+02 -.148E+03 -.562E+02 0.809E+02 0.148E+03 0.529E+01 -.634E+01 0.296E+00 0.992E-05 0.123E-03 -.101E-03
-.256E+02 0.756E+02 -.160E+03 0.281E+02 -.834E+02 0.160E+03 -.242E+01 0.779E+01 -.353E+00 0.532E-05 -.306E-04 -.573E-04
0.266E+02 -.347E+01 -.197E+03 -.308E+02 0.795E+00 0.203E+03 0.418E+01 0.268E+01 -.652E+01 -.388E-04 -.783E-04 0.116E-04
-.800E+02 -.499E+02 -.153E+03 0.869E+02 0.550E+02 0.153E+03 -.668E+01 -.506E+01 -.279E+00 0.598E-03 0.334E-03 0.554E-04
-.154E+02 -.171E+02 -.195E+03 0.187E+02 0.172E+02 0.203E+03 -.321E+01 -.196E+00 -.772E+01 -.612E-04 0.258E-04 0.403E-03
0.487E+02 -.685E+02 -.204E+03 -.516E+02 0.727E+02 0.211E+03 0.268E+01 -.399E+01 -.722E+01 -.248E-03 0.186E-03 0.120E-03
-----------------------------------------------------------------------------------------------
-.965E+02 -.788E+02 0.538E+02 0.284E-12 -.796E-12 0.165E-11 0.965E+02 0.788E+02 -.537E+02 -.416E-03 -.178E-02 -.168E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.038989 0.032913 0.033888
3.59852 1.21201 7.19910 -0.059520 -0.051808 0.028394
2.94585 0.87028 14.26728 -0.015379 -0.041181 0.142951
0.93550 3.87752 3.50982 -0.014763 -0.010606 0.087483
0.86725 3.72603 10.84013 -0.262068 0.315153 -0.740370
3.38170 3.61775 5.35951 0.016580 0.014473 0.077316
3.32988 3.38669 12.57236 0.104742 0.150053 -0.033445
1.21249 6.15458 8.95201 -0.043373 -0.170676 0.103956
3.65594 6.08705 7.18763 0.027263 0.026251 0.120231
3.08480 5.79617 14.37326 -0.015441 -0.065325 0.006044
1.06302 8.73520 3.43736 0.019565 -0.009635 0.091259
0.81718 8.54004 10.86348 0.232551 -0.014960 -0.040694
3.46113 8.49872 5.35635 -0.001166 -0.049902 0.101656
3.32127 8.20368 12.61956 -0.066787 -0.014412 -0.004015
6.04509 1.69179 9.06343 0.060326 -0.081636 -0.216724
8.42924 0.96791 7.22369 0.064549 -0.002983 0.001489
7.88824 1.21666 14.47788 -0.123401 0.001955 -0.035150
5.77098 3.59982 3.48316 0.012291 0.021474 0.074440
5.80366 4.14238 10.80307 -0.178232 0.891903 -0.253105
8.20936 3.39079 5.37960 0.033416 -0.002762 0.101749
8.12479 3.45012 12.56225 -0.021758 -0.013628 -0.014361
6.11699 6.61877 9.02632 -0.058952 -0.068644 0.128008
8.49158 5.89577 7.15046 -0.015298 0.033786 0.098507
7.92050 6.43732 15.33041 0.134708 0.033991 -0.199925
5.84218 8.47711 3.46119 -0.001259 0.010517 0.082850
5.70641 9.01642 10.85556 0.347482 -0.667207 0.462502
8.30775 8.28976 5.30811 0.002876 -0.014420 0.121654
8.14353 8.34912 12.78104 -0.108737 -0.157593 0.044563
9.38417 3.79237 15.25112 0.033648 0.128135 -0.039936
5.24462 2.20821 15.29239 0.026966 -0.131783 -0.077759
5.80843 4.91571 16.84852 -0.094076 0.024950 0.036741
0.65333 0.17188 2.42458 -0.010489 -0.011724 -0.032335
0.74994 0.30361 10.27605 -0.122356 0.025396 -0.112933
2.89341 2.36961 6.29161 -0.004213 0.040816 -0.021698
2.95296 1.81801 12.92926 0.014105 -0.015860 -0.034653
1.46045 2.64167 2.52413 0.008536 0.008496 -0.041600
1.47769 2.71859 9.72552 -0.031558 -0.108325 -0.066715
4.03057 4.79419 6.27937 0.008253 -0.113077 -0.063595
3.42554 4.28276 13.92919 -0.004474 0.022403 0.041591
4.48867 3.03385 4.31613 0.057530 -0.022134 -0.051325
4.32554 3.67707 11.26406 -0.494300 -0.709529 1.244770
2.12600 4.26732 4.55778 -0.074959 0.019395 -0.054962
1.88680 3.95653 12.03997 0.005847 -0.032494 0.025942
2.56083 0.70821 8.35057 0.038091 -0.001249 -0.027067
1.46131 0.70889 14.92593 -0.020653 0.010970 -0.056195
0.09234 1.43359 7.87808 -0.020730 0.027456 -0.042513
8.73964 2.26174 15.42562 -0.022886 0.005443 0.070951
0.45069 5.09392 2.57366 0.006141 -0.002613 -0.018308
0.64666 5.15975 10.10701 -0.245921 0.132924 -0.356542
2.96019 7.25541 6.28748 -0.025948 0.085470 -0.071957
3.62022 6.70550 13.12814 0.041987 -0.049215 0.003851
1.57142 7.45479 2.50207 0.002464 -0.011818 -0.032875
1.35941 7.60751 9.65855 -0.022913 0.102790 0.086895
4.06550 9.69238 6.28906 0.017194 -0.063703 -0.043917
3.64246 9.20438 13.86377 0.017550 -0.016325 0.015522
4.59993 7.91068 4.35144 0.060112 0.008252 -0.046878
4.24174 8.50351 11.33393 0.337617 0.224905 -0.422762
2.23129 9.13437 4.50555 -0.071113 0.022544 -0.056163
1.77200 8.46058 12.18141 0.008934 0.016546 -0.022584
2.65578 5.64968 8.40041 0.020122 0.022105 -0.055102
0.23574 6.28246 7.66394 0.009822 0.049290 -0.056160
9.00631 5.28094 15.90152 -0.135608 0.065042 0.016057
5.39286 9.64919 2.45196 0.026069 -0.018471 -0.027763
5.56414 0.80571 10.34677 0.075689 -0.041319 0.244843
7.92117 1.92295 6.01240 -0.024139 0.064337 -0.028596
7.60508 1.96752 13.04200 0.015992 0.040163 0.026466
6.29447 2.33133 2.54012 -0.008392 -0.005421 -0.031656
6.37552 3.18754 9.61375 0.067035 -0.058334 0.195476
8.52188 4.35878 6.64657 -0.007126 -0.109368 -0.090450
8.94213 4.19043 13.73324 -0.020708 -0.006612 -0.026647
9.45771 3.23266 4.35854 0.092147 -0.016281 -0.078466
9.17844 3.20512 11.41567 1.070773 -0.331214 -1.689105
6.93539 3.97313 4.56129 -0.068713 0.020190 -0.051917
6.84193 4.26393 12.05297 -0.036769 0.006748 -0.018850
7.34988 0.97375 8.43341 -0.093444 0.027853 0.062546
6.47390 1.05724 15.31346 -0.094850 0.108496 -0.040654
4.90850 1.83569 7.92020 0.038445 0.015222 0.052308
3.80305 1.48586 15.52701 0.066492 0.029498 -0.060688
5.35614 4.78866 2.48025 0.012940 0.009937 -0.045769
5.68422 5.66589 10.26642 -0.202032 0.033770 -0.331428
8.00619 6.80270 5.89388 -0.016156 0.078652 -0.071530
8.04245 7.00942 13.76292 0.020694 0.059958 0.021748
6.33458 7.19421 2.52223 0.011928 0.003761 -0.029333
6.27448 8.11851 9.63065 -0.021928 0.119054 -0.061755
8.62408 9.22829 6.60010 0.005525 -0.072118 -0.059729
8.56120 9.54187 13.94331 0.124624 0.030512 -0.018065
9.55504 8.15649 4.28762 0.093160 -0.005755 -0.073177
9.08290 8.09782 11.38952 -1.010490 0.303060 2.118135
7.03777 8.88650 4.49301 -0.084807 0.050626 -0.075923
6.70708 8.84418 12.16601 0.075053 0.008808 0.045885
7.51958 6.08489 8.43223 0.005277 -0.015286 -0.035708
6.46439 5.74056 15.56812 0.052264 0.042057 0.058395
5.02470 6.66391 7.83341 -0.037436 0.015320 -0.087131
3.94306 5.91023 15.76023 0.161867 -0.157906 -0.368432
5.36524 3.41586 16.35091 0.011784 -0.082997 -0.066901
5.26062 2.70954 13.71159 0.030143 -0.083382 0.074082
8.16514 7.66377 16.39828 -0.008369 -0.043545 0.019655
1.16921 3.60232 15.76134 0.001671 -0.009205 0.011006
1.56939 6.33402 14.64259 -0.088663 0.038258 -0.045853
7.04115 4.54301 17.91212 0.139062 -0.078197 0.068405
4.76887 5.66249 17.93337 0.148416 -0.053155 -0.092535
0.96103 1.11568 2.52083 -0.000344 -0.002576 0.005053
1.90207 2.92574 1.70741 0.007064 -0.012077 0.017709
0.89076 5.98822 2.57460 -0.000148 -0.007230 0.010227
2.00258 7.70348 1.66802 0.001172 -0.010241 0.033455
5.72800 0.84158 2.53904 0.001668 -0.012157 -0.012619
6.67070 2.59686 1.68494 0.001543 -0.006018 0.022400
5.73064 5.71084 2.54542 0.005969 -0.005647 0.007634
6.72419 7.44694 1.66909 0.008023 -0.013585 0.029632
5.95265 2.24948 13.18266 -0.002187 0.056036 0.004199
0.77831 0.15375 14.50164 0.000006 -0.001696 -0.001077
7.52921 8.39723 16.33735 0.051840 0.034758 0.043500
1.43855 2.66162 15.78987 0.063039 -0.021896 0.014415
1.09397 5.99815 15.42456 -0.044423 0.008125 0.000018
7.79879 5.14645 17.92734 0.193327 0.030471 -0.018576
5.16082 5.67495 18.82097 0.069206 -0.078429 0.097520
3.61819 6.36518 16.54353 -0.222728 0.275879 0.348686
-----------------------------------------------------------------------------------
total drift: 0.000736 -0.011033 0.034590
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4053807430 eV
energy without entropy= -846.5507841855 energy(sigma->0) = -846.45384856
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.157
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.477 2.017
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.994 0.509 2.134
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.517 2.122
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.474 2.041
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.087
27 0.617 0.981 0.519 2.116
28 0.597 0.880 0.422 1.899
29 0.623 0.957 0.475 2.055
30 0.622 0.962 0.484 2.067
31 0.610 0.922 0.453 1.985
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.975 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.006 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.239 3.005 0.006 4.250
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.963 0.006 4.205
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.994 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.949 0.006 4.195
77 1.231 3.006 0.005 4.241
78 1.243 2.970 0.007 4.220
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 2.959 0.004 4.192
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 2.949 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.195
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.972 0.006 4.218
93 1.230 3.008 0.005 4.243
94 1.240 2.993 0.010 4.243
95 1.227 3.000 0.004 4.231
96 1.247 2.975 0.011 4.233
97 1.245 2.951 0.011 4.207
98 1.246 2.957 0.011 4.214
99 1.243 2.965 0.011 4.219
100 1.246 2.949 0.011 4.205
101 1.248 2.944 0.011 4.203
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.157
115 0.154 0.006 0.000 0.161
116 0.155 0.006 0.000 0.161
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.13 239.28 16.09 363.50
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1104.366
User time (sec): 903.602
System time (sec): 200.764
Elapsed time (sec): 1104.907
Maximum memory used (kb): 953380.
Average memory used (kb): N/A
Minor page faults: 343615
Major page faults: 0
Voluntary context switches: 26071