./iterations/neb0_image07_iter52_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 13:34:31
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 0.303 0.090 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.66
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 1.62 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 0.124 0.618- 66 1.65 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.226 0.652- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.594 0.504 0.719- 95 1.64 92 1.66 100 1.67 101 1.70
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 0.189 0.553- 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 0.354 0.440 0.595- 10 1.62 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.66
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 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 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.374 0.689 0.561- 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 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.921 0.539 0.679- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.109 0.653- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.151 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 0.718 0.587- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.881 0.978 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 1.69
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 0.587 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.609 0.674- 117 0.95 10 1.64
95 0.548 0.351 0.697- 30 1.61 31 1.64
96 0.541 0.276 0.585- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.161 0.649 0.625- 114 0.98 10 1.63
100 0.719 0.465 0.765- 115 0.97 31 1.67
101 0.488 0.586 0.765- 116 0.96 31 1.70
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 0.612 0.229 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.112 0.616 0.659- 99 0.98
115 0.797 0.528 0.767- 100 0.97
116 0.526 0.585 0.803- 101 0.96
117 0.374 0.654 0.707- 94 0.95
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
0.303264220 0.089720990 0.609478110
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342318620 0.349098280 0.536664860
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.317458700 0.595289790 0.614073870
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341435820 0.841508480 0.538733670
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.810378930 0.123923900 0.617547440
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833705290 0.353799090 0.536053450
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812157290 0.658888310 0.653873860
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835673120 0.855956280 0.545436320
0.963171380 0.388239890 0.650737670
0.539246530 0.225848180 0.652299870
0.594330740 0.504220210 0.718934100
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303255150 0.188652920 0.552810460
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.353910480 0.440430850 0.594594190
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193701410 0.406866950 0.513998690
0.262802610 0.072679470 0.356440280
0.150499970 0.073197150 0.637470480
0.009476160 0.147120430 0.336272340
0.896764640 0.231057170 0.658453960
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.374389010 0.689087110 0.561360110
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374259700 0.945326310 0.591502270
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182149900 0.866072170 0.519855630
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921451790 0.539497970 0.678981610
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781481250 0.201128120 0.556259610
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918206370 0.429165260 0.585909900
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701809080 0.437170900 0.514526440
0.754273190 0.099930330 0.359976310
0.665392910 0.108904610 0.653313350
0.503729170 0.188385610 0.338070050
0.392558870 0.150569600 0.663107470
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825194640 0.718119260 0.587135250
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.880872310 0.978392300 0.594716930
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688311480 0.907523710 0.519260940
0.771688900 0.624455430 0.359925960
0.663249080 0.586716350 0.664023260
0.515654500 0.683876040 0.334365410
0.405358510 0.609404450 0.673576730
0.548354690 0.350522380 0.697363150
0.541408910 0.276449980 0.584969910
0.833983220 0.783879690 0.699828570
0.119842070 0.367725230 0.672710970
0.161140260 0.649301610 0.625103840
0.718920670 0.465494320 0.765251280
0.488209130 0.586060270 0.765406530
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
0.611971140 0.229315050 0.562221750
0.081355260 0.015861920 0.618809500
0.769636740 0.859629800 0.695885230
0.147275490 0.270918150 0.673918250
0.111582990 0.615575400 0.658551240
0.796547870 0.527504890 0.766995030
0.525717170 0.584819910 0.803490280
0.373763500 0.654267690 0.707350490
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
0.30326422 0.08972099 0.60947811
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34231862 0.34909828 0.53666486
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31745870 0.59528979 0.61407387
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34143582 0.84150848 0.53873367
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81037893 0.12392390 0.61754744
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83370529 0.35379909 0.53605345
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81215729 0.65888831 0.65387386
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83567312 0.85595628 0.54543632
0.96317138 0.38823989 0.65073767
0.53924653 0.22584818 0.65229987
0.59433074 0.50422021 0.71893410
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30325515 0.18865292 0.55281046
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35391048 0.44043085 0.59459419
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19370141 0.40686695 0.51399869
0.26280261 0.07267947 0.35644028
0.15049997 0.07319715 0.63747048
0.00947616 0.14712043 0.33627234
0.89676464 0.23105717 0.65845396
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37438901 0.68908711 0.56136011
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37425970 0.94532631 0.59150227
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18214990 0.86607217 0.51985563
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92145179 0.53949797 0.67898161
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78148125 0.20112812 0.55625961
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91820637 0.42916526 0.58590990
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70180908 0.43717090 0.51452644
0.75427319 0.09993033 0.35997631
0.66539291 0.10890461 0.65331335
0.50372917 0.18838561 0.33807005
0.39255887 0.15056960 0.66310747
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82519464 0.71811926 0.58713525
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88087231 0.97839230 0.59471693
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68831148 0.90752371 0.51926094
0.77168890 0.62445543 0.35992596
0.66324908 0.58671635 0.66402326
0.51565450 0.68387604 0.33436541
0.40535851 0.60940445 0.67357673
0.54835469 0.35052238 0.69736315
0.54140891 0.27644998 0.58496991
0.83398322 0.78387969 0.69982857
0.11984207 0.36772523 0.67271097
0.16114026 0.64930161 0.62510384
0.71892067 0.46549432 0.76525128
0.48820913 0.58606027 0.76540653
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
0.61197114 0.22931505 0.56222175
0.08135526 0.01586192 0.61880950
0.76963674 0.85962980 0.69588523
0.14727549 0.27091815 0.67391825
0.11158299 0.61557540 0.65855124
0.79654787 0.52750489 0.76699503
0.52571717 0.58481991 0.80349028
0.37376350 0.65426769 0.70735049
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95510360 0.87427004 14.27865813
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33566218 3.40172535 12.57281261
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09341916 5.80069421 14.38632612
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32705989 8.19992791 12.62128003
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.89659162 1.20755414 14.46770381
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12389113 3.44753155 12.55848869
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91392052 6.42041854 15.31874755
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14306630 8.34071190 12.77830757
9.38545014 3.78313372 15.24527390
5.25459075 2.20073694 15.28187262
5.79134892 4.91328308 16.84295804
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95501522 1.83829442 12.95106656
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.44861697 4.29169914 13.92996241
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88748852 3.96464176 12.04179683
2.56083273 0.70821201 8.35056882
1.46651987 0.71325645 14.93445441
0.09233874 1.43358855 7.87808077
8.73836162 2.25149500 15.42604867
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.64816632 6.71468531 13.15136502
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64690628 9.21156207 13.85752590
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77492691 8.43928437 12.17901135
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97892111 5.25704086 15.90696388
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61500337 1.95985676 13.03187214
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94729670 4.18192363 13.72650965
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83865225 4.25993314 12.05416079
7.34987933 0.97375311 8.43340980
6.48380144 1.06120137 15.30561610
4.90849823 1.83568967 7.92019695
3.82521925 1.46719836 15.53506961
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04096063 6.99758387 13.75521675
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.58350167 9.53376766 13.93283793
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70712732 8.84320144 12.16507914
7.51958358 6.08489354 8.43223021
6.46291128 5.71715186 15.55652445
5.02470246 6.66390697 7.83340583
3.94994304 5.93823197 15.78034009
5.34334357 3.41560224 16.33760072
5.27566167 2.69381707 13.70448786
8.12659937 7.63837454 16.39535979
1.16777948 3.58323231 15.76005734
1.57020226 6.32700266 14.64473273
7.00539306 4.53592561 17.92806211
4.75726599 5.71075881 17.93169925
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
5.96324262 2.23451923 13.17155125
0.79275169 0.15456362 14.49727095
7.49958668 8.37650785 16.30297649
1.43509950 2.63991315 15.78834111
1.08730036 5.99836368 15.42832771
7.76181734 5.14017645 17.96891412
5.12275633 5.69867235 18.82391316
3.64207115 6.37539374 16.57158093
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1359 (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) : 0.4238079E+04 (-0.2386403E+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 = 46032.25990380
-Hartree energ DENC = -76137.64493748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10907324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02290292
eigenvalues EBANDS = -1929.68183032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.07922273 eV
energy without entropy = 4238.10212565 energy(sigma->0) = 4238.08685704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4665134E+04 (-0.4567429E+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 = 46032.25990380
-Hartree energ DENC = -76137.64493748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10907324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01396596
eigenvalues EBANDS = -6594.85263565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.05471372 eV
energy without entropy = -427.06867968 energy(sigma->0) = -427.05936904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5156288E+03 (-0.5133824E+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 = 46032.25990380
-Hartree energ DENC = -76137.64493748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10907324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10333346
eigenvalues EBANDS = -7110.57084473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.68355530 eV
energy without entropy = -942.78688876 energy(sigma->0) = -942.71799979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233729E+02 (-0.1229033E+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 = 46032.25990380
-Hartree energ DENC = -76137.64493748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10907324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11269024
eigenvalues EBANDS = -7122.91749311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02084690 eV
energy without entropy = -955.13353715 energy(sigma->0) = -955.05841032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4051761E+00 (-0.4046220E+00)
number of electron 560.0000351 magnetization
augmentation part 51.9012907 magnetization
Broyden mixing:
rms(total) = 0.81223E+01 rms(broyden)= 0.81166E+01
rms(prec ) = 0.84346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -76137.64493748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10907324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11024206
eigenvalues EBANDS = -7123.32022100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42602298 eV
energy without entropy = -955.53626504 energy(sigma->0) = -955.46277033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1080511E+03 (-0.4708260E+02)
number of electron 560.0000303 magnetization
augmentation part 42.2650119 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01
rms(prec ) = 0.37958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -77461.52856384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.95860815
PAW double counting = 45875.71453994 -45479.08987034
entropy T*S EENTRO = 0.10465200
eigenvalues EBANDS = -5751.51135302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.37491231 eV
energy without entropy = -847.47956431 energy(sigma->0) = -847.40979631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5555209E+00 (-0.1477179E+01)
number of electron 560.0000300 magnetization
augmentation part 41.5769347 magnetization
Broyden mixing:
rms(total) = 0.14749E+01 rms(broyden)= 0.14746E+01
rms(prec ) = 0.15035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
1.2480 1.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -77680.05051730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.11116553
PAW double counting = 65451.24820864 -65054.31899373
entropy T*S EENTRO = 0.05077862
eigenvalues EBANDS = -5543.83710799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81939143 eV
energy without entropy = -846.87017005 energy(sigma->0) = -846.83631764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3500887E+00 (-0.1050201E+00)
number of electron 560.0000297 magnetization
augmentation part 41.7696120 magnetization
Broyden mixing:
rms(total) = 0.60594E+00 rms(broyden)= 0.60566E+00
rms(prec ) = 0.62900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
1.0759 1.0759 2.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -77791.14741179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.20321011
PAW double counting = 75857.61869204 -75460.69904610
entropy T*S EENTRO = 0.10181052
eigenvalues EBANDS = -5436.52363234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46930277 eV
energy without entropy = -846.57111329 energy(sigma->0) = -846.50323961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) :-0.4713978E-02 (-0.7436724E-01)
number of electron 560.0000302 magnetization
augmentation part 41.7377976 magnetization
Broyden mixing:
rms(total) = 0.21882E+00 rms(broyden)= 0.21826E+00
rms(prec ) = 0.23991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
2.5195 1.1100 1.1100 0.6094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -77884.03899475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.07019444
PAW double counting = 82293.44761355 -81896.98708888
entropy T*S EENTRO = 0.05163149
eigenvalues EBANDS = -5347.99444738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47401675 eV
energy without entropy = -846.52564823 energy(sigma->0) = -846.49122724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.3741237E-01 (-0.3681640E-01)
number of electron 560.0000302 magnetization
augmentation part 41.6962900 magnetization
Broyden mixing:
rms(total) = 0.16529E+00 rms(broyden)= 0.16490E+00
rms(prec ) = 0.18118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
2.5123 1.1202 1.1202 0.5221 0.5221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -77920.13952461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33643038
PAW double counting = 83388.52608576 -82992.15784670
entropy T*S EENTRO = 0.06191449
eigenvalues EBANDS = -5313.04073849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43660438 eV
energy without entropy = -846.49851887 energy(sigma->0) = -846.45724254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3939359E-01 (-0.7001608E-02)
number of electron 560.0000301 magnetization
augmentation part 41.6916658 magnetization
Broyden mixing:
rms(total) = 0.12033E+00 rms(broyden)= 0.12026E+00
rms(prec ) = 0.13412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
2.5411 1.1433 1.1433 0.5984 0.6545 0.6545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -77925.73307238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38240303
PAW double counting = 83201.13646739 -82804.74582324
entropy T*S EENTRO = 0.06779510
eigenvalues EBANDS = -5307.48205548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39721079 eV
energy without entropy = -846.46500589 energy(sigma->0) = -846.41980916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.2341790E-02 (-0.9910225E-02)
number of electron 560.0000301 magnetization
augmentation part 41.6887825 magnetization
Broyden mixing:
rms(total) = 0.11804E+00 rms(broyden)= 0.11766E+00
rms(prec ) = 0.13351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0724
2.5606 1.2706 1.1057 0.8189 0.8189 0.4662 0.4662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -77935.61956711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53013186
PAW double counting = 83061.54154072 -82665.12396107
entropy T*S EENTRO = 0.06005001
eigenvalues EBANDS = -5297.76013821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39486900 eV
energy without entropy = -846.45491901 energy(sigma->0) = -846.41488567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.2058738E-01 (-0.3632114E-02)
number of electron 560.0000302 magnetization
augmentation part 41.6865139 magnetization
Broyden mixing:
rms(total) = 0.76753E-01 rms(broyden)= 0.76321E-01
rms(prec ) = 0.92328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
2.5600 1.3907 1.0162 1.0162 1.0876 0.7029 0.3899 0.3899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -77948.37816032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65030193
PAW double counting = 82835.96938930 -82439.51517022
entropy T*S EENTRO = 0.08098815
eigenvalues EBANDS = -5285.15870524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37428162 eV
energy without entropy = -846.45526977 energy(sigma->0) = -846.40127767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4880817E-02 (-0.3199218E-02)
number of electron 560.0000302 magnetization
augmentation part 41.6880759 magnetization
Broyden mixing:
rms(total) = 0.12056E+00 rms(broyden)= 0.11999E+00
rms(prec ) = 0.14100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0415
2.5403 1.5200 1.1480 1.1480 1.0758 0.5610 0.5610 0.4098 0.4098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -77958.95420120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71773890
PAW double counting = 82664.99973697 -82268.51618874
entropy T*S EENTRO = 0.08827953
eigenvalues EBANDS = -5274.68184105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36940080 eV
energy without entropy = -846.45768033 energy(sigma->0) = -846.39882731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) : 0.1845233E-01 (-0.2393935E-02)
number of electron 560.0000300 magnetization
augmentation part 41.6864148 magnetization
Broyden mixing:
rms(total) = 0.68771E-01 rms(broyden)= 0.67703E-01
rms(prec ) = 0.81199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0029
2.5292 1.7975 1.0264 1.0264 0.9954 0.8295 0.4751 0.4751 0.5450 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -77972.08977619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76325895
PAW double counting = 82516.05449964 -82119.54596343
entropy T*S EENTRO = 0.10651242
eigenvalues EBANDS = -5261.61655464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35094847 eV
energy without entropy = -846.45746089 energy(sigma->0) = -846.38645261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.1329558E-02 (-0.1519156E-02)
number of electron 560.0000300 magnetization
augmentation part 41.6851575 magnetization
Broyden mixing:
rms(total) = 0.56424E-01 rms(broyden)= 0.56288E-01
rms(prec ) = 0.65458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9984
2.5162 2.0296 1.0985 1.0985 1.0285 1.0285 0.6119 0.4607 0.4607 0.3246
0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -77979.00382759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80535665
PAW double counting = 82449.43962261 -82052.92040422
entropy T*S EENTRO = 0.11002070
eigenvalues EBANDS = -5254.75746185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34961892 eV
energy without entropy = -846.45963962 energy(sigma->0) = -846.38629248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.2716077E-02 (-0.6140107E-03)
number of electron 560.0000300 magnetization
augmentation part 41.6852727 magnetization
Broyden mixing:
rms(total) = 0.53490E-01 rms(broyden)= 0.53467E-01
rms(prec ) = 0.62919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
2.5524 2.0881 1.1685 1.1685 1.0106 1.0106 0.7906 0.5049 0.5049 0.5918
0.3630 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -77988.13394916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85777760
PAW double counting = 82394.68054684 -81998.14907963
entropy T*S EENTRO = 0.11728601
eigenvalues EBANDS = -5245.69655928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34690284 eV
energy without entropy = -846.46418885 energy(sigma->0) = -846.38599818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3632179E-02 (-0.9767258E-03)
number of electron 560.0000300 magnetization
augmentation part 41.6848899 magnetization
Broyden mixing:
rms(total) = 0.17140E-01 rms(broyden)= 0.16750E-01
rms(prec ) = 0.24019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
2.5361 2.3873 1.2874 1.2874 1.0886 1.0886 0.9541 0.4911 0.4911 0.5774
0.5774 0.3533 0.3533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -77998.59235607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91338692
PAW double counting = 82378.01992503 -81981.47849980
entropy T*S EENTRO = 0.12271329
eigenvalues EBANDS = -5235.30551482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34327066 eV
energy without entropy = -846.46598395 energy(sigma->0) = -846.38417509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) :-0.1062901E-02 (-0.5641071E-03)
number of electron 560.0000299 magnetization
augmentation part 41.6842705 magnetization
Broyden mixing:
rms(total) = 0.24554E-01 rms(broyden)= 0.24453E-01
rms(prec ) = 0.29454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0446
2.5436 2.4850 1.5471 1.5471 1.0329 1.0329 0.8922 0.8922 0.4842 0.4842
0.4956 0.4956 0.3458 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78008.92846305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94676632
PAW double counting = 82340.45608308 -81943.90145828
entropy T*S EENTRO = 0.13148502
eigenvalues EBANDS = -5225.02582144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34433356 eV
energy without entropy = -846.47581858 energy(sigma->0) = -846.38816190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.6873417E-03 (-0.5356055E-03)
number of electron 560.0000300 magnetization
augmentation part 41.6845423 magnetization
Broyden mixing:
rms(total) = 0.29947E-01 rms(broyden)= 0.29745E-01
rms(prec ) = 0.35479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0673
2.9840 2.5620 1.5898 1.5898 1.1229 1.1229 0.8639 0.7850 0.7850 0.4858
0.4858 0.4595 0.4595 0.3569 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78011.95236112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96298959
PAW double counting = 82332.41489370 -81935.85526150
entropy T*S EENTRO = 0.13080873
eigenvalues EBANDS = -5222.02316510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34502090 eV
energy without entropy = -846.47582963 energy(sigma->0) = -846.38862381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.1438868E-02 (-0.5259235E-03)
number of electron 560.0000300 magnetization
augmentation part 41.6850810 magnetization
Broyden mixing:
rms(total) = 0.11741E-01 rms(broyden)= 0.11519E-01
rms(prec ) = 0.14641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
2.8018 2.6641 1.7866 1.7866 1.0791 1.0791 1.1140 1.1140 0.7226 0.7226
0.4872 0.4872 0.4446 0.4446 0.3540 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78022.84502879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98459920
PAW double counting = 82330.65630614 -81934.08651825
entropy T*S EENTRO = 0.13934980
eigenvalues EBANDS = -5211.17224267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34645977 eV
energy without entropy = -846.48580957 energy(sigma->0) = -846.39290971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1593741E-02 (-0.2279446E-03)
number of electron 560.0000300 magnetization
augmentation part 41.6847030 magnetization
Broyden mixing:
rms(total) = 0.14376E-01 rms(broyden)= 0.14321E-01
rms(prec ) = 0.17151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
2.6346 2.6346 1.9897 1.9897 1.1706 1.1706 1.1151 1.1151 0.7766 0.7766
0.4869 0.4869 0.5280 0.4356 0.4356 0.3538 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78026.00347511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99261040
PAW double counting = 82346.28350736 -81949.71532657
entropy T*S EENTRO = 0.14078415
eigenvalues EBANDS = -5208.02322854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34805351 eV
energy without entropy = -846.48883767 energy(sigma->0) = -846.39498156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1005084E-02 (-0.5147845E-04)
number of electron 560.0000300 magnetization
augmentation part 41.6845898 magnetization
Broyden mixing:
rms(total) = 0.82558E-02 rms(broyden)= 0.82429E-02
rms(prec ) = 0.10078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
3.5503 2.5901 2.1301 1.4923 1.4923 1.0882 1.0882 1.0629 0.9174 0.9174
0.7046 0.7046 0.4869 0.4869 0.4442 0.4442 0.3537 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78027.95371224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99875207
PAW double counting = 82361.42096525 -81964.85375427
entropy T*S EENTRO = 0.14085010
eigenvalues EBANDS = -5206.07923430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34905860 eV
energy without entropy = -846.48990870 energy(sigma->0) = -846.39600863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) :-0.1553113E-02 (-0.6257995E-04)
number of electron 560.0000300 magnetization
augmentation part 41.6845237 magnetization
Broyden mixing:
rms(total) = 0.48761E-02 rms(broyden)= 0.48205E-02
rms(prec ) = 0.59639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
4.5757 2.5898 2.1213 1.7974 1.7974 1.1034 1.1034 1.0421 1.0421 0.8601
0.8601 0.4869 0.4869 0.6596 0.6596 0.4455 0.4455 0.3538 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78031.73335592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00791793
PAW double counting = 82370.18737188 -81973.61940527
entropy T*S EENTRO = 0.14264967
eigenvalues EBANDS = -5202.31286479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35061171 eV
energy without entropy = -846.49326138 energy(sigma->0) = -846.39816160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1257382E-02 (-0.4967850E-04)
number of electron 560.0000299 magnetization
augmentation part 41.6844078 magnetization
Broyden mixing:
rms(total) = 0.88584E-02 rms(broyden)= 0.88219E-02
rms(prec ) = 0.11261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
4.6815 2.6680 1.9812 1.9812 1.5213 1.5213 0.9947 0.9947 1.0879 1.0879
0.6763 0.6763 0.7075 0.7075 0.4869 0.4869 0.4468 0.4468 0.3538 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78034.26865041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01200056
PAW double counting = 82370.48798206 -81973.92011989
entropy T*S EENTRO = 0.14343954
eigenvalues EBANDS = -5199.78359573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35186909 eV
energy without entropy = -846.49530864 energy(sigma->0) = -846.39968227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) :-0.2289326E-03 (-0.3697829E-04)
number of electron 560.0000300 magnetization
augmentation part 41.6841669 magnetization
Broyden mixing:
rms(total) = 0.22371E-02 rms(broyden)= 0.21318E-02
rms(prec ) = 0.27562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
5.3965 2.6692 2.2445 1.5809 1.5809 1.2227 1.2227 1.2297 0.9551 0.9551
0.9441 0.6912 0.6912 0.6469 0.6469 0.4869 0.4869 0.4468 0.4468 0.3538
0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78034.24287481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01320218
PAW double counting = 82373.54473595 -81976.97837724
entropy T*S EENTRO = 0.14249639
eigenvalues EBANDS = -5199.80835529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35209802 eV
energy without entropy = -846.49459442 energy(sigma->0) = -846.39959682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4476110E-03 (-0.8588912E-05)
number of electron 560.0000300 magnetization
augmentation part 41.6841475 magnetization
Broyden mixing:
rms(total) = 0.22771E-02 rms(broyden)= 0.22729E-02
rms(prec ) = 0.28208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
5.4685 2.6683 2.4359 1.7002 1.7002 1.1786 1.1104 1.1104 1.0136 1.0136
0.9558 0.9558 0.6683 0.6683 0.4868 0.4868 0.6699 0.6699 0.4461 0.4461
0.3538 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78035.20035879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01432320
PAW double counting = 82376.63755285 -81980.07133747
entropy T*S EENTRO = 0.14279987
eigenvalues EBANDS = -5198.85260009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35254564 eV
energy without entropy = -846.49534551 energy(sigma->0) = -846.40014559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.1946679E-03 (-0.4113004E-05)
number of electron 560.0000300 magnetization
augmentation part 41.6841292 magnetization
Broyden mixing:
rms(total) = 0.20936E-02 rms(broyden)= 0.20784E-02
rms(prec ) = 0.23710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
6.1558 2.9964 2.4970 1.7297 1.7297 1.7971 1.2401 1.2401 1.0347 1.0347
0.8534 0.8534 0.7420 0.7420 0.4868 0.4868 0.6970 0.6970 0.5817 0.3538
0.3538 0.4470 0.4470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78035.34868427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01435942
PAW double counting = 82377.59257812 -81981.02685174
entropy T*S EENTRO = 0.14274791
eigenvalues EBANDS = -5198.70396453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35274030 eV
energy without entropy = -846.49548822 energy(sigma->0) = -846.40032294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.3325703E-03 (-0.2303540E-05)
number of electron 560.0000300 magnetization
augmentation part 41.6841450 magnetization
Broyden mixing:
rms(total) = 0.15393E-02 rms(broyden)= 0.15374E-02
rms(prec ) = 0.17668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
6.9307 2.9179 2.4472 1.8147 1.8147 1.5543 1.5543 1.1241 1.1241 1.0142
1.0142 0.8670 0.8670 0.8417 0.7000 0.7000 0.4868 0.4868 0.6282 0.6282
0.3538 0.3538 0.4467 0.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78035.87102932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01427822
PAW double counting = 82378.10117938 -81981.53617532
entropy T*S EENTRO = 0.14268049
eigenvalues EBANDS = -5198.18108110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35307287 eV
energy without entropy = -846.49575336 energy(sigma->0) = -846.40063304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.6481292E-04 (-0.2253260E-05)
number of electron 560.0000300 magnetization
augmentation part 41.6841159 magnetization
Broyden mixing:
rms(total) = 0.11794E-02 rms(broyden)= 0.11594E-02
rms(prec ) = 0.14438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
7.2744 3.2050 2.4563 2.0375 2.0375 1.7189 1.3653 1.3653 1.0282 1.0282
1.0172 1.0172 0.7251 0.7251 0.7709 0.7709 0.8043 0.4868 0.4868 0.6133
0.6133 0.3538 0.3538 0.4466 0.4466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78036.18784150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01508515
PAW double counting = 82377.59909043 -81981.03399418
entropy T*S EENTRO = 0.14288306
eigenvalues EBANDS = -5197.86543543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35313769 eV
energy without entropy = -846.49602074 energy(sigma->0) = -846.40076537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.4531093E-04 (-0.1478065E-05)
number of electron 560.0000300 magnetization
augmentation part 41.6841038 magnetization
Broyden mixing:
rms(total) = 0.57404E-03 rms(broyden)= 0.56034E-03
rms(prec ) = 0.67685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
7.8539 3.2555 2.4698 2.4159 2.4159 1.5897 1.5897 1.1887 1.1887 0.9701
0.9701 1.0868 1.0868 0.7200 0.7200 0.4868 0.4868 0.7564 0.7564 0.7518
0.6234 0.6234 0.3538 0.3538 0.4466 0.4466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78036.19847621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01530938
PAW double counting = 82377.42031328 -81980.85526319
entropy T*S EENTRO = 0.14281213
eigenvalues EBANDS = -5197.85495318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35318300 eV
energy without entropy = -846.49599513 energy(sigma->0) = -846.40078704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2003752E-04 (-0.4309432E-06)
number of electron 560.0000300 magnetization
augmentation part 41.6840565 magnetization
Broyden mixing:
rms(total) = 0.43467E-03 rms(broyden)= 0.43283E-03
rms(prec ) = 0.49909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
7.8551 3.5103 2.5284 2.2868 2.2868 1.6483 1.6483 1.2079 1.2079 0.9946
0.9946 1.0880 1.0880 0.7156 0.7156 0.4868 0.4868 0.7555 0.7555 0.6897
0.6501 0.6501 0.3538 0.3538 0.4466 0.4466 0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78036.26172417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01547012
PAW double counting = 82377.17375054 -81980.60868689
entropy T*S EENTRO = 0.14284837
eigenvalues EBANDS = -5197.79193580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35320304 eV
energy without entropy = -846.49605141 energy(sigma->0) = -846.40081916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3930720E-05 (-0.1790307E-06)
number of electron 560.0000300 magnetization
augmentation part 41.6840565 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.25990380
-Hartree energ DENC = -78036.23675869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01531533
PAW double counting = 82377.22396596 -81980.65886861
entropy T*S EENTRO = 0.14279368
eigenvalues EBANDS = -5197.81672943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35320697 eV
energy without entropy = -846.49600065 energy(sigma->0) = -846.40080486
--------------------------------------------------------------------------------------------------------
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 -90.1063 2 -90.1204 3 -90.1362 4 -89.9148 5 -89.9454
6 -90.1067 7 -90.2412 8 -90.0407 9 -90.0679 10 -89.7688
11 -89.9145 12 -90.2439 13 -90.1043 14 -90.0727 15 -90.2382
16 -90.0783 17 -90.9952 18 -89.9181 19 -90.2078 20 -90.0722
21 -90.2632 22 -90.0229 23 -89.9961 24 -90.5048 25 -89.9193
26 -90.3543 27 -90.0836 28 -91.1266 29 -90.6098 30 -90.4545
31 -90.3341 32 -75.4678 33 -76.1140 34 -75.9918 35 -76.0213
36 -76.4604 37 -75.9462 38 -75.9829 39 -75.6117 40 -75.9851
41 -76.1437 42 -76.0056 43 -75.7004 44 -75.9843 45 -76.2326
46 -75.9556 47 -76.5109 48 -75.4496 49 -75.9213 50 -75.9438
51 -75.9318 52 -76.4472 53 -76.0618 54 -76.0035 55 -76.1172
56 -75.9919 57 -76.1382 58 -76.0015 59 -76.1736 60 -75.9375
61 -75.9023 62 -76.3512 63 -75.4562 64 -76.2899 65 -75.9505
66 -76.7172 67 -76.4915 68 -76.2211 69 -75.9444 70 -76.4004
71 -76.0030 72 -76.2020 73 -75.9967 74 -76.3495 75 -76.0284
76 -76.5041 77 -76.0781 78 -76.1828 79 -75.4532 80 -75.8943
81 -75.9277 82 -76.3583 83 -76.4970 84 -76.0052 85 -75.9791
86 -76.7513 87 -76.0126 88 -76.3510 89 -76.0088 90 -76.2788
91 -75.9511 92 -75.9241 93 -75.9689 94 -76.0844 95 -76.2477
96 -76.2859 97 -76.1709 98 -76.1822 99 -75.7711 100 -75.7651
101 -76.0220 102 -38.9467 103 -40.6892 104 -38.9599 105 -40.6692
106 -38.9285 107 -40.7139 108 -38.9460 109 -40.7217 110 -40.2530
111 -40.2153 112 -40.4546 113 -40.0500 114 -39.9053 115 -40.0863
116 -40.2907 117 -40.3119
E-fermi : -2.3001 XC(G=0): -6.1311 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2101 2.00000
2 -21.6939 2.00000
3 -21.6425 2.00000
4 -21.5314 2.00000
5 -21.5050 2.00000
6 -21.4070 2.00000
7 -21.3836 2.00000
8 -21.3411 2.00000
9 -21.3077 2.00000
10 -21.2834 2.00000
11 -21.2724 2.00000
12 -21.2542 2.00000
13 -21.2121 2.00000
14 -21.1021 2.00000
15 -21.1003 2.00000
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24 -20.7072 2.00000
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31 -20.3028 2.00000
32 -20.2779 2.00000
33 -20.2731 2.00000
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35 -20.1858 2.00000
36 -20.1115 2.00000
37 -20.0995 2.00000
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40 -20.0504 2.00000
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52 -19.7324 2.00000
53 -19.7108 2.00000
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55 -19.6742 2.00000
56 -19.6674 2.00000
57 -19.6611 2.00000
58 -19.6541 2.00000
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60 -19.6338 2.00000
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63 -19.6136 2.00000
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83 -9.9465 2.00000
84 -9.9416 2.00000
85 -9.7874 2.00000
86 -9.7722 2.00000
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88 -9.7460 2.00000
89 -9.6874 2.00000
90 -9.6042 2.00000
91 -9.5572 2.00000
92 -9.3030 2.00000
93 -9.0528 2.00000
94 -8.8966 2.00000
95 -8.8792 2.00000
96 -8.7922 2.00000
97 -8.7696 2.00000
98 -8.7447 2.00000
99 -8.7109 2.00000
100 -8.6377 2.00000
101 -8.5699 2.00000
102 -8.5122 2.00000
103 -8.4618 2.00000
104 -8.3245 2.00000
105 -8.2935 2.00000
106 -8.2617 2.00000
107 -8.1643 2.00000
108 -8.1248 2.00000
109 -8.0217 2.00000
110 -8.0130 2.00000
111 -8.0083 2.00000
112 -7.9800 2.00000
113 -7.9158 2.00000
114 -7.8971 2.00000
115 -7.8734 2.00000
116 -7.8345 2.00000
117 -7.8167 2.00000
118 -7.7994 2.00000
119 -7.7668 2.00000
120 -7.7261 2.00000
121 -7.7002 2.00000
122 -7.6677 2.00000
123 -7.6544 2.00000
124 -7.6091 2.00000
125 -7.5864 2.00000
126 -7.5419 2.00000
127 -7.5242 2.00000
128 -7.4841 2.00000
129 -7.4799 2.00000
130 -7.4622 2.00000
131 -7.4072 2.00000
132 -7.3975 2.00000
133 -7.3416 2.00000
134 -7.3370 2.00000
135 -7.3260 2.00000
136 -7.2528 2.00000
137 -7.1987 2.00000
138 -7.1796 2.00000
139 -7.0032 2.00000
140 -6.9179 2.00000
141 -6.7459 2.00000
142 -6.3584 2.00000
143 -6.0504 2.00000
144 -5.8427 2.00000
145 -5.7310 2.00000
146 -5.6930 2.00000
147 -5.6532 2.00000
148 -5.5862 2.00000
149 -5.5246 2.00000
150 -5.4928 2.00000
151 -5.4449 2.00000
152 -5.4177 2.00000
153 -5.3833 2.00000
154 -5.3477 2.00000
155 -5.3296 2.00000
156 -5.2933 2.00000
157 -5.2837 2.00000
158 -5.2719 2.00000
159 -5.2436 2.00000
160 -5.2350 2.00000
161 -5.2229 2.00000
162 -5.1858 2.00000
163 -5.1511 2.00000
164 -5.1261 2.00000
165 -5.1080 2.00000
166 -5.1023 2.00000
167 -5.0749 2.00000
168 -5.0037 2.00000
169 -4.9925 2.00000
170 -4.9587 2.00000
171 -4.9211 2.00000
172 -4.9121 2.00000
173 -4.8859 2.00000
174 -4.8483 2.00000
175 -4.8283 2.00000
176 -4.8216 2.00000
177 -4.7954 2.00000
178 -4.7609 2.00000
179 -4.7141 2.00000
180 -4.6955 2.00000
181 -4.6793 2.00000
182 -4.6523 2.00000
183 -4.6469 2.00000
184 -4.6214 2.00000
185 -4.5879 2.00000
186 -4.5650 2.00000
187 -4.5617 2.00000
188 -4.5411 2.00000
189 -4.5375 2.00000
190 -4.5203 2.00000
191 -4.4961 2.00000
192 -4.4554 2.00000
193 -4.4313 2.00000
194 -4.4146 2.00000
195 -4.3995 2.00000
196 -4.3881 2.00000
197 -4.3512 2.00000
198 -4.3475 2.00000
199 -4.3222 2.00000
200 -4.2789 2.00000
201 -4.2488 2.00000
202 -4.2195 2.00000
203 -4.1929 2.00000
204 -4.1675 2.00000
205 -4.1466 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57472.44353 57420.63881-68861.01106 2.80302 307.96830 -148.08034
Hartree 67573.30681 67195.52636-56732.84253 29.57514 302.45326 -40.59411
E(xc) -2611.19231 -2609.46596 -2610.87301 0.78541 -0.15635 -0.33657
Local ************************117705.92672 -8.72143 -613.52741 146.42980
n-local -804.01046 -795.75591 -779.66710 -9.17054 -0.82444 -4.27909
augment 337.13440 331.43310 328.76803 -0.31514 0.33328 3.11094
Kinetic 10559.62019 10467.75176 10425.14875 -6.81370 4.39439 46.60664
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7853868 -25.5666098 -40.9530120 8.1427647 0.6410201 2.8572792
in kB -11.3692928 -18.4141369 -29.4960644 5.8647582 0.4616894 2.0579315
external PRESSURE = -19.7598314 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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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.938E+02 -.783E+02 0.532E+02 0.576E-12 -.469E-12 0.102E-11 0.939E+02 0.783E+02 -.531E+02 -.706E-03 -.859E-03 -.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.037467 0.054063 0.013934
3.59852 1.21201 7.19910 -0.069847 -0.054487 0.022381
2.95510 0.87427 14.27866 -0.068364 -0.049125 0.011686
0.93550 3.87752 3.50982 -0.018089 -0.010118 0.085496
0.86725 3.72603 10.84013 -0.202218 0.334356 -0.685091
3.38170 3.61775 5.35951 0.014753 0.014094 0.067085
3.33566 3.40173 12.57281 -0.070923 0.010879 0.052296
1.21249 6.15458 8.95201 -0.051181 -0.155011 0.102994
3.65594 6.08705 7.18763 0.012222 0.021237 0.115885
3.09342 5.80069 14.38633 0.113485 -0.046674 0.151884
1.06302 8.73520 3.43736 0.015529 -0.009280 0.089190
0.81718 8.54004 10.86348 0.268669 -0.084254 -0.036239
3.46113 8.49872 5.35635 -0.002273 -0.048854 0.090363
3.32706 8.19993 12.62128 -0.120263 0.071984 0.036021
6.04509 1.69179 9.06343 0.065476 -0.089380 -0.237396
8.42924 0.96791 7.22369 0.078083 -0.005896 -0.010979
7.89659 1.20755 14.46770 -0.035971 0.027354 -0.012157
5.77098 3.59982 3.48316 0.013788 0.023108 0.071035
5.80366 4.14238 10.80307 -0.182141 0.885441 -0.297322
8.20936 3.39079 5.37960 0.034799 0.000422 0.099049
8.12389 3.44753 12.55849 -0.033712 -0.045033 0.018913
6.11699 6.61877 9.02632 -0.047271 -0.065122 0.098898
8.49158 5.89577 7.15046 -0.000560 0.032231 0.087359
7.91392 6.42042 15.31875 -0.008338 -0.099344 -0.126021
5.84218 8.47711 3.46119 0.001257 0.012494 0.079441
5.70641 9.01642 10.85556 0.332998 -0.665777 0.440129
8.30775 8.28976 5.30811 0.003635 -0.011800 0.119898
8.14307 8.34071 12.77831 -0.054916 -0.099261 0.012192
9.38545 3.78313 15.24527 -0.033100 0.014697 0.049099
5.25459 2.20074 15.28187 0.024367 -0.013684 0.064881
5.79135 4.91328 16.84296 -0.281899 0.287804 0.182198
0.65333 0.17188 2.42458 -0.009801 -0.011726 -0.031524
0.74994 0.30361 10.27605 -0.112552 0.001279 -0.065524
2.89341 2.36961 6.29161 -0.002449 0.038838 -0.017755
2.95502 1.83829 12.95107 -0.005942 -0.076645 -0.058157
1.46045 2.64167 2.52413 0.008883 0.008448 -0.041539
1.47769 2.71859 9.72552 -0.026658 -0.108311 -0.042723
4.03057 4.79419 6.27937 0.010521 -0.109491 -0.059719
3.44862 4.29170 13.92996 -0.030541 0.169309 0.148493
4.48867 3.03385 4.31613 0.054903 -0.022432 -0.047817
4.32554 3.67707 11.26406 -0.437802 -0.669563 1.164586
2.12600 4.26732 4.55778 -0.072155 0.019055 -0.051422
1.88749 3.96464 12.04180 0.017833 -0.044233 0.005619
2.56083 0.70821 8.35057 0.040821 -0.002221 -0.024525
1.46652 0.71326 14.93445 0.023864 -0.039981 -0.093399
0.09234 1.43359 7.87808 -0.023637 0.023984 -0.033941
8.73836 2.25150 15.42605 0.024975 0.058270 -0.021128
0.45069 5.09392 2.57366 0.006679 -0.002670 -0.017917
0.64666 5.15975 10.10701 -0.252137 0.132474 -0.361440
2.96019 7.25541 6.28748 -0.023515 0.083885 -0.068326
3.64817 6.71469 13.15137 -0.048821 -0.091602 -0.003559
1.57142 7.45479 2.50207 0.002893 -0.011809 -0.032811
1.35941 7.60751 9.65855 -0.031664 0.101878 0.058514
4.06550 9.69238 6.28906 0.018438 -0.061575 -0.039692
3.64691 9.21156 13.85753 -0.032565 -0.008449 -0.007816
4.59993 7.91068 4.35144 0.056919 0.007878 -0.042932
4.24174 8.50351 11.33393 0.367610 0.216899 -0.467869
2.23129 9.13437 4.50555 -0.068157 0.022088 -0.052467
1.77493 8.43928 12.17901 0.029004 0.054121 0.006293
2.65578 5.64968 8.40041 0.028970 0.020783 -0.055595
0.23574 6.28246 7.66394 0.005540 0.046613 -0.056628
8.97892 5.25704 15.90696 0.113182 0.067930 -0.041400
5.39286 9.64919 2.45196 0.025631 -0.018874 -0.026469
5.56414 0.80571 10.34677 0.074014 -0.044878 0.254021
7.92117 1.92295 6.01240 -0.025893 0.062270 -0.025068
7.61500 1.95986 13.03187 0.006154 -0.011742 0.052228
6.29447 2.33133 2.54012 -0.008766 -0.005538 -0.031245
6.37552 3.18754 9.61375 0.059821 -0.049755 0.205377
8.52188 4.35878 6.64657 -0.010222 -0.109086 -0.088580
8.94730 4.18192 13.72651 0.010907 0.045678 0.060084
9.45771 3.23266 4.35854 0.092047 -0.016870 -0.078018
9.17844 3.20512 11.41567 1.150355 -0.327862 -1.809792
6.93539 3.97313 4.56129 -0.069697 0.019762 -0.050711
6.83865 4.25993 12.05416 -0.006133 0.020957 0.000481
7.34988 0.97375 8.43341 -0.104555 0.030224 0.073119
6.48380 1.06120 15.30562 -0.009636 -0.084960 -0.016494
4.90850 1.83569 7.92020 0.044403 0.017322 0.060475
3.82522 1.46720 15.53507 -0.042088 0.034766 -0.045008
5.35614 4.78866 2.48025 0.012638 0.009579 -0.044543
5.68422 5.66589 10.26642 -0.201899 0.025767 -0.314327
8.00619 6.80270 5.89388 -0.018249 0.076598 -0.068283
8.04096 6.99758 13.75522 0.025160 0.090913 0.009819
6.33458 7.19421 2.52223 0.011402 0.003575 -0.028996
6.27448 8.11851 9.63065 -0.022234 0.118832 -0.058180
8.62408 9.22829 6.60010 0.002786 -0.071000 -0.058742
8.58350 9.53377 13.93284 -0.041392 0.084393 0.030089
9.55504 8.15649 4.28762 0.093523 -0.006167 -0.072934
9.08290 8.09782 11.38952 -0.996518 0.276616 2.066668
7.03777 8.88650 4.49301 -0.086272 0.050190 -0.075205
6.70713 8.84320 12.16508 0.115170 -0.008678 0.101623
7.51958 6.08489 8.43223 -0.009679 -0.013178 -0.021834
6.46291 5.71715 15.55652 -0.072449 -0.005893 0.048574
5.02470 6.66391 7.83341 -0.030927 0.016585 -0.077518
3.94994 5.93823 15.78034 0.182137 -0.492516 -1.046956
5.34334 3.41560 16.33760 0.072163 0.018610 0.042093
5.27566 2.69382 13.70449 -0.067766 0.027570 0.012364
8.12660 7.63837 16.39536 0.078762 0.123436 0.063180
1.16778 3.58323 15.76006 0.044896 0.016733 0.001746
1.57020 6.32700 14.64473 -0.109767 -0.019637 0.024313
7.00539 4.53593 17.92806 0.117598 -0.111905 0.037501
4.75727 5.71076 17.93170 0.292233 -0.337244 -0.551855
0.96103 1.11568 2.52083 -0.000832 -0.003264 0.004808
1.90207 2.92574 1.70741 0.006735 -0.012099 0.017828
0.89076 5.98822 2.57460 -0.000750 -0.007857 0.010137
2.00258 7.70348 1.66802 0.000854 -0.010104 0.033534
5.72800 0.84158 2.53904 0.001367 -0.012849 -0.012941
6.67070 2.59686 1.68494 0.001089 -0.006026 0.022378
5.73064 5.71084 2.54542 0.005680 -0.006274 0.007337
6.72419 7.44694 1.66909 0.007549 -0.013463 0.029626
5.96324 2.23452 13.17155 0.014788 0.019961 0.003825
0.79275 0.15456 14.49727 0.006654 0.031190 0.037542
7.49959 8.37651 16.30298 0.062387 0.044327 0.076077
1.43510 2.63991 15.78834 -0.002084 0.052964 0.001474
1.08730 5.99836 15.42833 0.056144 0.031484 -0.094522
7.76182 5.14018 17.96891 0.159578 0.035596 -0.040306
5.12276 5.69867 18.82391 0.218936 -0.096766 0.367886
3.64207 6.37539 16.57158 -0.408916 0.468497 0.679336
-----------------------------------------------------------------------------------
total drift: 0.033817 -0.007660 0.050660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3532069660 eV
energy without entropy= -846.4960006479 energy(sigma->0) = -846.40080486
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.608 0.935 0.479 2.021
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.987 0.503 2.119
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.528 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.037
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.461 2.016
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.088
27 0.617 0.981 0.519 2.116
28 0.597 0.881 0.422 1.900
29 0.623 0.957 0.475 2.055
30 0.623 0.968 0.490 2.080
31 0.607 0.911 0.444 1.961
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 3.006 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.239 3.003 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.240 2.967 0.010 4.216
46 1.230 3.006 0.005 4.241
47 1.237 2.961 0.006 4.204
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 2.993 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.994 0.005 4.233
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 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 1.241 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.954 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.960 0.004 4.192
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 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.196
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 2.974 0.006 4.219
93 1.230 3.008 0.005 4.243
94 1.239 2.997 0.010 4.246
95 1.227 2.998 0.004 4.230
96 1.246 2.979 0.011 4.236
97 1.245 2.953 0.011 4.209
98 1.245 2.957 0.011 4.213
99 1.243 2.963 0.010 4.216
100 1.246 2.947 0.011 4.204
101 1.249 2.940 0.011 4.200
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.157 0.006 0.000 0.163
117 0.155 0.007 0.000 0.162
--------------------------------------------------
tot 108.13 239.29 16.09 363.50
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1074.709
User time (sec): 844.574
System time (sec): 230.135
Elapsed time (sec): 1075.479
Maximum memory used (kb): 951696.
Average memory used (kb): N/A
Minor page faults: 342394
Major page faults: 0
Voluntary context switches: 27791