./iterations/neb0_image07_iter56_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 14:58:14
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 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 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 1.66 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 1.61 51 1.63 99 1.64 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 59 1.63 55 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.124 0.618- 66 1.64 76 1.65 47 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 0.813 0.659 0.654- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.539 0.226 0.652- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.595 0.504 0.719- 95 1.64 92 1.66 100 1.66 101 1.69
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.188 0.553- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.353 0.440 0.594- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.66
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 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.374 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 0.591- 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- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.922 0.540 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 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.110 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.663- 30 1.62 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 1.66
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.880 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.587 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.608 0.673- 117 0.99 10 1.64
95 0.549 0.350 0.698- 30 1.61 31 1.64
96 0.541 0.277 0.585- 110 0.98 30 1.65
97 0.835 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 0.650 0.625- 114 0.98 10 1.64
100 0.719 0.466 0.765- 115 0.97 31 1.66
101 0.489 0.585 0.765- 116 0.97 31 1.69
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.612 0.230 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 0.527 0.584 0.804- 101 0.97
117 0.373 0.655 0.707- 94 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303052460 0.089703890 0.609595250
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342213160 0.348910940 0.536578320
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.317111250 0.595078010 0.613780580
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341014500 0.841621660 0.538648950
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809649160 0.124111720 0.617616940
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833590630 0.353802030 0.536068800
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812687120 0.659405150 0.653911020
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835277200 0.855534600 0.545622340
0.963048370 0.388868780 0.650792010
0.539038540 0.225976860 0.652341390
0.594802430 0.504056830 0.719033800
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303036630 0.188101720 0.552626560
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.353339790 0.440286370 0.594456870
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193579040 0.406615900 0.513973020
0.262802610 0.072679470 0.356440280
0.150349150 0.073200600 0.637417190
0.009476160 0.147120430 0.336272340
0.897077740 0.231035600 0.658484340
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.373775420 0.688884830 0.561065940
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374309050 0.945471840 0.591495160
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182069480 0.866492800 0.519872810
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921637470 0.540163020 0.678978830
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781333440 0.201217340 0.556367320
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918237770 0.429207150 0.585967000
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701853870 0.437298550 0.514525430
0.754273190 0.099930330 0.359976310
0.664732360 0.109609890 0.653413370
0.503729170 0.188385610 0.338070050
0.392334880 0.151083070 0.662911260
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.824898120 0.718496950 0.587447470
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.880212010 0.978580240 0.594871560
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688377070 0.907617250 0.519319180
0.771688900 0.624455430 0.359925960
0.663438690 0.587157250 0.664281920
0.515654500 0.683876040 0.334365410
0.406202640 0.607732640 0.672851110
0.548818080 0.350458090 0.697534410
0.541267910 0.276572420 0.585246860
0.834803650 0.784490130 0.699792190
0.119847490 0.368136270 0.672701980
0.160575100 0.649648470 0.625032980
0.719337980 0.465879450 0.764899720
0.488645990 0.584762850 0.765256080
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
0.611583770 0.229591810 0.562368970
0.081176850 0.015835560 0.618836290
0.770150510 0.859942450 0.696157320
0.147302580 0.271307260 0.673927510
0.111685510 0.615533110 0.658543530
0.797023310 0.527645410 0.766690390
0.526706330 0.584261690 0.803554910
0.372902490 0.654514450 0.707478880
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
0.30305246 0.08970389 0.60959525
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34221316 0.34891094 0.53657832
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31711125 0.59507801 0.61378058
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34101450 0.84162166 0.53864895
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80964916 0.12411172 0.61761694
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83359063 0.35380203 0.53606880
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81268712 0.65940515 0.65391102
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83527720 0.85553460 0.54562234
0.96304837 0.38886878 0.65079201
0.53903854 0.22597686 0.65234139
0.59480243 0.50405683 0.71903380
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30303663 0.18810172 0.55262656
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35333979 0.44028637 0.59445687
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19357904 0.40661590 0.51397302
0.26280261 0.07267947 0.35644028
0.15034915 0.07320060 0.63741719
0.00947616 0.14712043 0.33627234
0.89707774 0.23103560 0.65848434
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37377542 0.68888483 0.56106594
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37430905 0.94547184 0.59149516
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18206948 0.86649280 0.51987281
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92163747 0.54016302 0.67897883
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78133344 0.20121734 0.55636732
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91823777 0.42920715 0.58596700
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70185387 0.43729855 0.51452543
0.75427319 0.09993033 0.35997631
0.66473236 0.10960989 0.65341337
0.50372917 0.18838561 0.33807005
0.39233488 0.15108307 0.66291126
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82489812 0.71849695 0.58744747
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88021201 0.97858024 0.59487156
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68837707 0.90761725 0.51931918
0.77168890 0.62445543 0.35992596
0.66343869 0.58715725 0.66428192
0.51565450 0.68387604 0.33436541
0.40620264 0.60773264 0.67285111
0.54881808 0.35045809 0.69753441
0.54126791 0.27657242 0.58524686
0.83480365 0.78449013 0.69979219
0.11984749 0.36813627 0.67270198
0.16057510 0.64964847 0.62503298
0.71933798 0.46587945 0.76489972
0.48864599 0.58476285 0.76525608
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
0.61158377 0.22959181 0.56236897
0.08117685 0.01583556 0.61883629
0.77015051 0.85994245 0.69615732
0.14730258 0.27130726 0.67392751
0.11168551 0.61553311 0.65854353
0.79702331 0.52764541 0.76669039
0.52670633 0.58426169 0.80355491
0.37290249 0.65451445 0.70747888
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95304015 0.87410341 14.28140245
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33463454 3.39989985 12.57078518
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09003350 5.79863055 14.37945502
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32295441 8.20103077 12.61929523
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88948050 1.20938432 14.46933203
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12277385 3.44756020 12.55884830
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91908336 6.42545479 15.31961813
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13920833 8.33660291 12.78266558
9.38425149 3.78926183 15.24654696
5.25256403 2.20199084 15.28284534
5.79594521 4.91169105 16.84529378
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95288589 1.83292335 12.94675821
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.44305598 4.29029128 13.92674532
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88629611 3.96219545 12.04119544
2.56083273 0.70821201 8.35056882
1.46505023 0.71329007 14.93320595
0.09233874 1.43358855 7.87808077
8.74141256 2.25128482 15.42676040
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.64218730 6.71271423 13.14447330
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64738716 9.21298016 13.85735933
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77414328 8.44338312 12.17941383
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.98073043 5.26352132 15.90689876
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61356307 1.96072615 13.03439554
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94760267 4.18233182 13.72784737
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83908870 4.26117701 12.05413713
7.34987933 0.97375311 8.43340980
6.47736483 1.06807384 15.30795934
4.90849823 1.83568967 7.92019695
3.82303662 1.47220178 15.53047287
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.03807125 7.00126420 13.76253134
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.57706749 9.53559900 13.93646055
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70776645 8.84411292 12.16644357
7.51958358 6.08489354 8.43223021
6.46475890 5.72144813 15.56258425
5.02470246 6.66390697 7.83340583
3.95816851 5.92194132 15.76334049
5.34785899 3.41497578 16.34161295
5.27428772 2.69501016 13.71097616
8.13459390 7.64432286 16.39450749
1.16783229 3.58723762 15.75984672
1.56469516 6.33038258 14.64307264
7.00945947 4.53967844 17.91982587
4.76152289 5.69811633 17.92817456
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
5.95946796 2.23721607 13.17500027
0.79101320 0.15430676 14.49789857
7.50459302 8.37955441 16.30935092
1.43536348 2.64370476 15.78855805
1.08829935 5.99795159 15.42814709
7.76645018 5.14154572 17.96177712
5.13239503 5.69323287 18.82542729
3.63368119 6.37779825 16.57458881
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1357 (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) : 0.4238297E+04 (-0.2386386E+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 = 46049.41005199
-Hartree energ DENC = -76154.90980540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11472247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02204696
eigenvalues EBANDS = -1929.35585631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.29698219 eV
energy without entropy = 4238.31902915 energy(sigma->0) = 4238.30433118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4667203E+04 (-0.4569449E+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 = 46049.41005199
-Hartree energ DENC = -76154.90980540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11472247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01389816
eigenvalues EBANDS = -6596.59523534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.90645172 eV
energy without entropy = -428.92034988 energy(sigma->0) = -428.91108444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138828E+03 (-0.5116765E+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 = 46049.41005199
-Hartree energ DENC = -76154.90980540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11472247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14812385
eigenvalues EBANDS = -7110.61223481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.78922549 eV
energy without entropy = -942.93734934 energy(sigma->0) = -942.83860011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224052E+02 (-0.1219470E+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 = 46049.41005199
-Hartree energ DENC = -76154.90980540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11472247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15707442
eigenvalues EBANDS = -7122.86170978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02974990 eV
energy without entropy = -955.18682432 energy(sigma->0) = -955.08210804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4011638E+00 (-0.4006197E+00)
number of electron 560.0000317 magnetization
augmentation part 51.8956346 magnetization
Broyden mixing:
rms(total) = 0.81261E+01 rms(broyden)= 0.81205E+01
rms(prec ) = 0.84386E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -76154.90980540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11472247
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15546128
eigenvalues EBANDS = -7123.26126041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.43091367 eV
energy without entropy = -955.58637495 energy(sigma->0) = -955.48273410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079536E+03 (-0.4708449E+02)
number of electron 560.0000274 magnetization
augmentation part 42.2621679 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37604E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -77481.91751269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.94387444
PAW double counting = 45892.96486178 -45496.34252986
entropy T*S EENTRO = 0.08839238
eigenvalues EBANDS = -5748.34159755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.47728850 eV
energy without entropy = -847.56568089 energy(sigma->0) = -847.50675263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6787173E+00 (-0.1487499E+01)
number of electron 560.0000269 magnetization
augmentation part 41.5737996 magnetization
Broyden mixing:
rms(total) = 0.14814E+01 rms(broyden)= 0.14811E+01
rms(prec ) = 0.15099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2325 1.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -77699.37666855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.10681398
PAW double counting = 65461.71576292 -65064.78866404
entropy T*S EENTRO = 0.10604211
eigenvalues EBANDS = -5541.68908058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79857117 eV
energy without entropy = -846.90461328 energy(sigma->0) = -846.83391854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3246511E+00 (-0.1452375E+00)
number of electron 560.0000274 magnetization
augmentation part 41.7664057 magnetization
Broyden mixing:
rms(total) = 0.59259E+00 rms(broyden)= 0.59246E+00
rms(prec ) = 0.61305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
1.0860 1.0860 2.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -77804.43556197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.23262873
PAW double counting = 76044.27186409 -75647.35105123
entropy T*S EENTRO = 0.09076000
eigenvalues EBANDS = -5440.40978269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47392008 eV
energy without entropy = -846.56468008 energy(sigma->0) = -846.50417341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.3559230E-01 (-0.8803763E-01)
number of electron 560.0000272 magnetization
augmentation part 41.7417798 magnetization
Broyden mixing:
rms(total) = 0.13039E+00 rms(broyden)= 0.13023E+00
rms(prec ) = 0.14403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
2.5372 1.1427 1.1427 0.7820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -77922.74165504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.28860617
PAW double counting = 82889.81655216 -82493.39382138
entropy T*S EENTRO = 0.01288433
eigenvalues EBANDS = -5326.54811701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43832778 eV
energy without entropy = -846.45121211 energy(sigma->0) = -846.44262256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.2017209E-01 (-0.1720776E-01)
number of electron 560.0000272 magnetization
augmentation part 41.6848292 magnetization
Broyden mixing:
rms(total) = 0.99233E-01 rms(broyden)= 0.99204E-01
rms(prec ) = 0.10899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
2.5522 1.4371 1.0522 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -77956.69584611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46056191
PAW double counting = 83415.73648554 -83019.40677453
entropy T*S EENTRO = 0.01818067
eigenvalues EBANDS = -5293.65798616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41815569 eV
energy without entropy = -846.43633636 energy(sigma->0) = -846.42421591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1705119E-01 (-0.8018464E-02)
number of electron 560.0000273 magnetization
augmentation part 41.6850654 magnetization
Broyden mixing:
rms(total) = 0.68413E-01 rms(broyden)= 0.68246E-01
rms(prec ) = 0.81525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
2.5609 1.4358 0.9428 0.9428 1.0851 0.7243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -77974.95823666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64234977
PAW double counting = 82948.91176782 -82552.48933408
entropy T*S EENTRO = 0.04178636
eigenvalues EBANDS = -5275.67666069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40110450 eV
energy without entropy = -846.44289086 energy(sigma->0) = -846.41503328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.4080608E-02 (-0.1576286E-02)
number of electron 560.0000270 magnetization
augmentation part 41.6840551 magnetization
Broyden mixing:
rms(total) = 0.93834E-01 rms(broyden)= 0.93275E-01
rms(prec ) = 0.10716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
2.5656 1.1000 1.1000 1.3315 0.8040 1.1160 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -77983.96477840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70060823
PAW double counting = 82846.08058271 -82449.64012707
entropy T*S EENTRO = 0.06609877
eigenvalues EBANDS = -5266.76663110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39702389 eV
energy without entropy = -846.46312265 energy(sigma->0) = -846.41905681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.1162750E-01 (-0.9427873E-03)
number of electron 560.0000272 magnetization
augmentation part 41.6837899 magnetization
Broyden mixing:
rms(total) = 0.71714E-01 rms(broyden)= 0.71290E-01
rms(prec ) = 0.88952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0459
2.5675 1.1295 1.1295 1.3017 1.1258 0.7939 0.2398 0.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -77986.80062143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73723830
PAW double counting = 82800.95835176 -82404.50846875
entropy T*S EENTRO = 0.08001104
eigenvalues EBANDS = -5263.97913029
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38539638 eV
energy without entropy = -846.46540742 energy(sigma->0) = -846.41206673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.3161483E-02 (-0.3902756E-03)
number of electron 560.0000271 magnetization
augmentation part 41.6836557 magnetization
Broyden mixing:
rms(total) = 0.75671E-01 rms(broyden)= 0.75646E-01
rms(prec ) = 0.94749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9814
2.5668 1.1426 1.1426 1.2858 1.1332 0.7958 0.3407 0.2018 0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -77987.31210371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73904783
PAW double counting = 82799.97746939 -82403.52585455
entropy T*S EENTRO = 0.08855187
eigenvalues EBANDS = -5263.47656871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38223490 eV
energy without entropy = -846.47078677 energy(sigma->0) = -846.41175219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.1245714E-02 (-0.4214702E-04)
number of electron 560.0000272 magnetization
augmentation part 41.6836181 magnetization
Broyden mixing:
rms(total) = 0.69851E-01 rms(broyden)= 0.69848E-01
rms(prec ) = 0.87404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
2.6018 2.0145 1.0759 1.0759 0.9981 0.9987 0.9987 0.5499 0.4790 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -77987.97131203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74562600
PAW double counting = 82797.95709659 -82401.50620609
entropy T*S EENTRO = 0.08146479
eigenvalues EBANDS = -5262.81737285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38348061 eV
energy without entropy = -846.46494541 energy(sigma->0) = -846.41063555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.8286088E-02 ( 0.2779995E-03)
number of electron 560.0000270 magnetization
augmentation part 41.6811081 magnetization
Broyden mixing:
rms(total) = 0.72944E-01 rms(broyden)= 0.72317E-01
rms(prec ) = 0.84598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
2.6597 2.4549 0.5840 1.0217 1.0217 1.0958 1.0958 0.8910 0.7733 0.4976
0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78010.66421286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89276529
PAW double counting = 82442.16075916 -82045.64345686
entropy T*S EENTRO = 0.05771829
eigenvalues EBANDS = -5240.32256272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39176670 eV
energy without entropy = -846.44948499 energy(sigma->0) = -846.41100613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.1249918E-02 (-0.5692567E-03)
number of electron 560.0000271 magnetization
augmentation part 41.6815028 magnetization
Broyden mixing:
rms(total) = 0.43001E-01 rms(broyden)= 0.42926E-01
rms(prec ) = 0.50111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1043
2.7218 2.5024 0.5912 1.0394 1.0394 1.1024 1.1024 0.8642 0.8061 0.8061
0.4594 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78020.85494473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94058385
PAW double counting = 82330.03404399 -81933.48366336
entropy T*S EENTRO = 0.04491184
eigenvalues EBANDS = -5230.19867136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39051678 eV
energy without entropy = -846.43542863 energy(sigma->0) = -846.40548740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) :-0.1647567E-02 (-0.2675593E-03)
number of electron 560.0000272 magnetization
augmentation part 41.6832359 magnetization
Broyden mixing:
rms(total) = 0.28017E-01 rms(broyden)= 0.27879E-01
rms(prec ) = 0.32167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
2.9275 2.5453 0.5947 1.1535 1.1535 0.9983 0.9983 1.1081 1.1081 0.8218
0.8218 0.4847 0.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78026.45825767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95668558
PAW double counting = 82332.31037930 -81935.75163973
entropy T*S EENTRO = 0.03548947
eigenvalues EBANDS = -5224.61204429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39216435 eV
energy without entropy = -846.42765382 energy(sigma->0) = -846.40399418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) :-0.3469800E-02 (-0.2509106E-03)
number of electron 560.0000272 magnetization
augmentation part 41.6814267 magnetization
Broyden mixing:
rms(total) = 0.25382E-01 rms(broyden)= 0.25341E-01
rms(prec ) = 0.28871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
2.9595 2.5393 1.4763 1.4763 0.5956 1.0170 1.0170 1.1326 1.1326 0.8308
0.7700 0.7700 0.4760 0.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78032.56380605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98787397
PAW double counting = 82328.49703076 -81931.93586873
entropy T*S EENTRO = 0.03071316
eigenvalues EBANDS = -5218.53880026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39563415 eV
energy without entropy = -846.42634732 energy(sigma->0) = -846.40587187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.6384034E-02 (-0.3298729E-03)
number of electron 560.0000272 magnetization
augmentation part 41.6823382 magnetization
Broyden mixing:
rms(total) = 0.26331E-01 rms(broyden)= 0.26312E-01
rms(prec ) = 0.30274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
3.2318 2.5771 1.9059 1.9059 0.5960 1.0307 1.0307 1.1509 1.1509 0.9022
0.9022 0.8591 0.8591 0.4792 0.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78039.03220546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99319062
PAW double counting = 82371.97966630 -81975.42001872
entropy T*S EENTRO = 0.02770515
eigenvalues EBANDS = -5212.07757906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40201819 eV
energy without entropy = -846.42972333 energy(sigma->0) = -846.41125324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) :-0.1197502E-01 (-0.6732407E-03)
number of electron 560.0000272 magnetization
augmentation part 41.6822847 magnetization
Broyden mixing:
rms(total) = 0.33979E-01 rms(broyden)= 0.33971E-01
rms(prec ) = 0.39627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
3.2899 2.5672 2.1018 2.1018 0.5961 1.0600 1.0600 1.2042 0.8665 0.8665
1.0456 1.0456 0.9096 0.2166 0.4797 0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78047.76457105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01117951
PAW double counting = 82393.51441079 -81996.95782299
entropy T*S EENTRO = 0.02591997
eigenvalues EBANDS = -5203.37033242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41399321 eV
energy without entropy = -846.43991318 energy(sigma->0) = -846.42263320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.7462615E-02 (-0.1433024E-02)
number of electron 560.0000272 magnetization
augmentation part 41.6830768 magnetization
Broyden mixing:
rms(total) = 0.44081E-01 rms(broyden)= 0.44076E-01
rms(prec ) = 0.50947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
3.2817 2.5669 2.0930 2.0930 0.5961 1.0608 1.0608 1.2019 0.8694 0.8694
1.0498 1.0498 0.9045 0.4793 0.5565 0.2166 0.0380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.18281941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01752309
PAW double counting = 82399.18224494 -82002.62879944
entropy T*S EENTRO = 0.02550340
eigenvalues EBANDS = -5200.96233139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42145582 eV
energy without entropy = -846.44695922 energy(sigma->0) = -846.42995696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3694933E-03 (-0.4739532E-03)
number of electron 560.0000272 magnetization
augmentation part 41.6835490 magnetization
Broyden mixing:
rms(total) = 0.46874E-01 rms(broyden)= 0.46873E-01
rms(prec ) = 0.53575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
3.3577 2.5433 1.9726 1.9726 0.5961 1.0453 1.0453 1.2686 1.0666 1.0666
0.8643 0.8497 0.8497 0.4805 0.2166 0.3845 0.1145 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.15562918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01735927
PAW double counting = 82399.50239266 -82002.94893274
entropy T*S EENTRO = 0.02551426
eigenvalues EBANDS = -5200.98975257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42182532 eV
energy without entropy = -846.44733957 energy(sigma->0) = -846.43033007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.1862346E-02 (-0.7959096E-05)
number of electron 560.0000273 magnetization
augmentation part 41.6837624 magnetization
Broyden mixing:
rms(total) = 0.45947E-01 rms(broyden)= 0.45947E-01
rms(prec ) = 0.52393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
3.4301 2.5571 1.7856 1.7856 0.7815 0.5972 1.4501 1.0724 1.0724 1.0538
1.0538 0.8802 0.8802 0.8442 0.7312 0.4796 0.2166 0.4447 0.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78049.72632360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01610554
PAW double counting = 82398.08036783 -82001.52546643
entropy T*S EENTRO = 0.02568998
eigenvalues EBANDS = -5201.41755927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41996297 eV
energy without entropy = -846.44565295 energy(sigma->0) = -846.42852630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4677
total energy-change (2. order) : 0.7364891E-02 (-0.2592287E-03)
number of electron 560.0000273 magnetization
augmentation part 41.6844234 magnetization
Broyden mixing:
rms(total) = 0.42817E-01 rms(broyden)= 0.42815E-01
rms(prec ) = 0.47933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
4.5288 2.3263 2.5866 2.2791 0.5962 1.4119 1.4119 1.0675 1.0675 1.1983
1.1983 1.0812 0.8564 0.8564 1.0053 0.8280 0.4798 0.2166 0.3570 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78048.36543333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00510322
PAW double counting = 82398.23597484 -82001.67886134
entropy T*S EENTRO = 0.02692081
eigenvalues EBANDS = -5202.76352526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41259808 eV
energy without entropy = -846.43951889 energy(sigma->0) = -846.42157168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) : 0.4432370E-02 (-0.4828271E-03)
number of electron 560.0000273 magnetization
augmentation part 41.6844363 magnetization
Broyden mixing:
rms(total) = 0.46644E-01 rms(broyden)= 0.46639E-01
rms(prec ) = 0.50337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
4.9716 3.4507 2.5982 2.3527 0.5962 1.4363 1.4363 1.0553 1.0553 1.2324
1.2324 0.9824 0.9511 0.9511 0.8735 0.8735 0.7366 0.4797 0.2166 0.3546
0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78049.28127981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00632775
PAW double counting = 82407.08043063 -82010.52647368
entropy T*S EENTRO = 0.02889784
eigenvalues EBANDS = -5201.84329141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40816571 eV
energy without entropy = -846.43706355 energy(sigma->0) = -846.41779832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3921
total energy-change (2. order) : 0.4319388E-02 (-0.6903467E-03)
number of electron 560.0000273 magnetization
augmentation part 41.6844499 magnetization
Broyden mixing:
rms(total) = 0.51613E-01 rms(broyden)= 0.51604E-01
rms(prec ) = 0.54053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
5.0135 3.5638 2.5915 2.3164 1.4349 1.4349 0.5962 1.0519 1.0519 1.2181
1.2181 0.8885 0.8885 0.9355 0.9299 0.9299 0.4798 0.5971 0.5971 0.2166
0.3548 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78048.48239234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00309769
PAW double counting = 82399.88358540 -82003.33144226
entropy T*S EENTRO = 0.03520340
eigenvalues EBANDS = -5202.63912120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40384632 eV
energy without entropy = -846.43904972 energy(sigma->0) = -846.41558079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3855885E-03 (-0.1114424E-02)
number of electron 560.0000272 magnetization
augmentation part 41.6854150 magnetization
Broyden mixing:
rms(total) = 0.46122E-01 rms(broyden)= 0.46117E-01
rms(prec ) = 0.48235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
4.9926 3.5983 2.5971 2.3173 1.4365 1.4365 0.5962 1.0505 1.0505 1.2166
1.2166 0.8931 0.8931 0.9930 0.8860 0.8860 0.6546 0.6546 0.4798 0.2166
0.3546 0.1039 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78048.34666198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00207801
PAW double counting = 82396.78781099 -82000.23548054
entropy T*S EENTRO = 0.03819546
eigenvalues EBANDS = -5202.77739683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40423191 eV
energy without entropy = -846.44242737 energy(sigma->0) = -846.41696373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.7271186E-04 (-0.7548225E-04)
number of electron 560.0000272 magnetization
augmentation part 41.6851564 magnetization
Broyden mixing:
rms(total) = 0.42973E-01 rms(broyden)= 0.42973E-01
rms(prec ) = 0.45094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
4.9930 3.5982 2.5970 2.3174 1.4366 1.4366 0.5962 1.0506 1.0506 1.2167
1.2167 0.8931 0.8931 0.9935 0.8858 0.8858 0.6538 0.6538 0.4798 0.2166
0.3546 0.1035 0.0004 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78048.34159260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00204491
PAW double counting = 82396.80862439 -82000.25628134
entropy T*S EENTRO = 0.03822623
eigenvalues EBANDS = -5202.78254920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40430462 eV
energy without entropy = -846.44253085 energy(sigma->0) = -846.41704670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1122955E-04 (-0.9969909E-06)
number of electron 560.0000272 magnetization
augmentation part 41.6851592 magnetization
Broyden mixing:
rms(total) = 0.42946E-01 rms(broyden)= 0.42946E-01
rms(prec ) = 0.45060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
5.0036 3.6352 2.5910 2.3196 1.4333 1.4333 0.5962 1.0511 1.0511 1.2213
1.2213 0.8926 0.8926 0.9978 0.8915 0.8915 0.6360 0.6360 0.4798 0.3543
0.2166 0.1599 0.0982 0.0982 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78048.34558966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00217254
PAW double counting = 82396.34735927 -81999.79522618
entropy T*S EENTRO = 0.03818032
eigenvalues EBANDS = -5202.77843512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40431585 eV
energy without entropy = -846.44249617 energy(sigma->0) = -846.41704262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) : 0.5182546E-03 ( 0.1810630E-05)
number of electron 560.0000272 magnetization
augmentation part 41.6851525 magnetization
Broyden mixing:
rms(total) = 0.43979E-01 rms(broyden)= 0.43977E-01
rms(prec ) = 0.46179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
5.1644 3.0823 2.6171 2.3716 1.4256 1.4256 1.3209 1.0613 1.0613 1.1078
1.1078 0.9681 0.9681 0.8430 0.8430 0.8228 0.8228 0.5962 0.7061 0.4798
0.2166 0.3350 0.3350 0.3499 0.0896 0.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78048.25066079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00217638
PAW double counting = 82400.62679760 -82004.07300284
entropy T*S EENTRO = 0.04093283
eigenvalues EBANDS = -5202.87726375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40379759 eV
energy without entropy = -846.44473043 energy(sigma->0) = -846.41744187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.1431178E-02 ( 0.1341673E-04)
number of electron 560.0000272 magnetization
augmentation part 41.6851912 magnetization
Broyden mixing:
rms(total) = 0.43213E-01 rms(broyden)= 0.43210E-01
rms(prec ) = 0.45121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
5.7803 2.2272 2.2272 2.5475 2.4024 1.7872 1.4730 1.4730 0.5962 1.0799
1.0799 1.0763 1.0763 1.1099 1.0132 1.0132 0.8511 0.8511 0.7718 0.6734
0.4798 0.5576 0.2166 0.3461 0.2916 0.1128 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78048.78272786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00159372
PAW double counting = 82388.14053218 -81991.59222280
entropy T*S EENTRO = 0.03569362
eigenvalues EBANDS = -5202.33532062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40522877 eV
energy without entropy = -846.44092240 energy(sigma->0) = -846.41712665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4641
total energy-change (2. order) :-0.4607454E-02 (-0.2323068E-03)
number of electron 560.0000272 magnetization
augmentation part 41.6856809 magnetization
Broyden mixing:
rms(total) = 0.48562E-01 rms(broyden)= 0.48557E-01
rms(prec ) = 0.50754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
5.8098 2.3541 2.3541 2.5207 2.2205 2.2205 1.4577 1.4577 0.5962 1.0896
1.0896 1.0336 1.0336 1.0813 1.0813 1.0187 0.8298 0.8298 0.7851 0.6639
0.6639 0.4798 0.2166 0.3464 0.2904 0.3860 0.1129 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.01497818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99589854
PAW double counting = 82350.13988383 -81953.60339434
entropy T*S EENTRO = 0.02979162
eigenvalues EBANDS = -5201.08426067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40983623 eV
energy without entropy = -846.43962785 energy(sigma->0) = -846.41976677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) :-0.3451223E-02 (-0.4758173E-03)
number of electron 560.0000273 magnetization
augmentation part 41.6857490 magnetization
Broyden mixing:
rms(total) = 0.53908E-01 rms(broyden)= 0.53906E-01
rms(prec ) = 0.56890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
5.7834 2.4059 2.4059 2.4513 2.2813 2.2813 1.4528 1.4528 0.5962 1.0729
1.0729 0.9956 0.9956 1.0765 1.0765 1.0363 0.8244 0.8244 0.7857 0.6051
0.6051 0.4798 0.2166 0.4249 0.4249 0.3465 0.2901 0.1128 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.51919838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99421410
PAW double counting = 82326.25773258 -81929.72652263
entropy T*S EENTRO = 0.02839711
eigenvalues EBANDS = -5200.57513322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41328745 eV
energy without entropy = -846.44168456 energy(sigma->0) = -846.42275315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2880705E-03 (-0.2847720E-03)
number of electron 560.0000273 magnetization
augmentation part 41.6859471 magnetization
Broyden mixing:
rms(total) = 0.59352E-01 rms(broyden)= 0.59351E-01
rms(prec ) = 0.62442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
6.0790 2.3596 2.3596 2.5572 2.5572 1.6838 1.4477 1.4477 0.5962 1.2726
1.0750 1.0750 1.0622 1.0622 0.9696 0.9696 0.8212 0.8212 0.7798 0.6092
0.6092 0.4798 0.5696 0.5696 0.2166 0.3446 0.3325 0.2880 0.1128 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.52504924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99414412
PAW double counting = 82325.46189332 -81928.93123366
entropy T*S EENTRO = 0.02840865
eigenvalues EBANDS = -5200.56896169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41357552 eV
energy without entropy = -846.44198417 energy(sigma->0) = -846.42304507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) : 0.1368209E-03 (-0.5133643E-05)
number of electron 560.0000273 magnetization
augmentation part 41.6858763 magnetization
Broyden mixing:
rms(total) = 0.60300E-01 rms(broyden)= 0.60300E-01
rms(prec ) = 0.63393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
6.1072 2.1105 2.1105 2.5640 2.5640 1.0135 1.6504 1.4447 1.4447 0.5962
1.2726 1.0700 1.0700 1.0638 1.0638 0.9763 0.9763 0.8283 0.8283 0.7826
0.6890 0.6890 0.5968 0.5968 0.4798 0.2166 0.3466 0.2897 0.3516 0.1128
0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.53263078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99387024
PAW double counting = 82330.58989565 -81934.05790751
entropy T*S EENTRO = 0.02860630
eigenvalues EBANDS = -5200.56249559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41343870 eV
energy without entropy = -846.44204500 energy(sigma->0) = -846.42297413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1139594E-02 (-0.9177671E-05)
number of electron 560.0000273 magnetization
augmentation part 41.6857316 magnetization
Broyden mixing:
rms(total) = 0.58477E-01 rms(broyden)= 0.58477E-01
rms(prec ) = 0.61375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
6.1307 3.5856 2.5801 2.5801 1.6070 1.6070 1.4455 1.4455 0.5962 1.5731
1.0768 1.0768 1.2845 1.0117 1.0117 1.0682 1.0682 0.7538 0.7538 0.8223
0.8223 0.7967 0.3466 0.2897 0.6397 0.6397 0.2166 0.4798 0.4959 0.4959
0.1128 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.53411918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99642558
PAW double counting = 82348.40438262 -81951.86604692
entropy T*S EENTRO = 0.02918322
eigenvalues EBANDS = -5200.56934741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41229910 eV
energy without entropy = -846.44148232 energy(sigma->0) = -846.42202684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4605
total energy-change (2. order) : 0.3970044E-02 (-0.1350912E-03)
number of electron 560.0000272 magnetization
augmentation part 41.6848858 magnetization
Broyden mixing:
rms(total) = 0.52060E-01 rms(broyden)= 0.52056E-01
rms(prec ) = 0.54365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2325
6.2813 4.1481 2.6915 2.5364 1.7114 1.7114 1.8143 1.4384 1.4384 0.5962
1.1207 1.1207 0.7764 0.7764 1.0152 1.0152 1.1283 1.0704 1.0704 0.7845
0.7845 0.7847 0.7847 0.7679 0.7679 0.3466 0.2897 0.2166 0.5407 0.4798
0.4617 0.1128 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.25477324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00527748
PAW double counting = 82406.87323978 -82010.31660448
entropy T*S EENTRO = 0.03230760
eigenvalues EBANDS = -5200.87499919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40832906 eV
energy without entropy = -846.44063666 energy(sigma->0) = -846.41909826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5881903E-03 (-0.2640680E-03)
number of electron 560.0000272 magnetization
augmentation part 41.6844413 magnetization
Broyden mixing:
rms(total) = 0.47420E-01 rms(broyden)= 0.47419E-01
rms(prec ) = 0.49431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
6.2915 4.0522 2.6728 2.5538 1.7411 1.7411 1.8227 1.4306 1.4306 0.5962
1.1097 1.1097 0.7889 0.7889 1.0030 1.0030 1.1344 1.0654 1.0654 0.8091
0.8091 0.7984 0.7984 0.7875 0.7207 0.4798 0.5430 0.3466 0.2897 0.4448
0.2166 0.0896 0.1128 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.05528857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00404085
PAW double counting = 82417.56045806 -82021.00238760
entropy T*S EENTRO = 0.03317125
eigenvalues EBANDS = -5201.07495785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40774087 eV
energy without entropy = -846.44091212 energy(sigma->0) = -846.41879795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3717456E-03 (-0.4545490E-04)
number of electron 560.0000272 magnetization
augmentation part 41.6844674 magnetization
Broyden mixing:
rms(total) = 0.44430E-01 rms(broyden)= 0.44430E-01
rms(prec ) = 0.46453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
6.2165 4.2001 2.5932 2.5932 1.8335 1.8335 2.0059 1.4000 1.4000 0.5962
0.9016 0.9016 1.0364 1.0364 0.9896 0.9896 1.0957 1.0957 1.0821 0.8791
0.8791 0.3466 0.2897 0.8160 0.8160 0.7718 0.2166 0.5996 0.5996 0.5075
0.5075 0.4798 0.4603 0.1128 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.14911954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00372743
PAW double counting = 82414.66084350 -82018.10402697
entropy T*S EENTRO = 0.03246266
eigenvalues EBANDS = -5200.97922269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40811262 eV
energy without entropy = -846.44057528 energy(sigma->0) = -846.41893350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) :-0.3678962E-03 (-0.1213413E-04)
number of electron 560.0000272 magnetization
augmentation part 41.6845846 magnetization
Broyden mixing:
rms(total) = 0.42483E-01 rms(broyden)= 0.42482E-01
rms(prec ) = 0.44568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
6.1153 5.4242 1.8428 1.8428 2.5470 2.5470 2.1277 1.3578 1.3578 1.3755
1.3755 0.5962 1.3140 0.9087 0.9087 1.0622 1.0622 1.0369 1.0369 0.9672
0.9672 0.3466 0.2897 0.8475 0.8475 0.7895 0.6870 0.6870 0.2166 0.4798
0.5511 0.5511 0.4719 0.4719 0.1128 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.35317577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00434418
PAW double counting = 82415.63422137 -82019.07772977
entropy T*S EENTRO = 0.03155896
eigenvalues EBANDS = -5200.77492248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40848051 eV
energy without entropy = -846.44003948 energy(sigma->0) = -846.41900017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1414254E-04 (-0.8876178E-04)
number of electron 560.0000272 magnetization
augmentation part 41.6845840 magnetization
Broyden mixing:
rms(total) = 0.32702E-01 rms(broyden)= 0.32700E-01
rms(prec ) = 0.34954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
6.2564 6.0625 1.7819 1.7819 2.3885 2.3885 2.4563 1.7373 1.7373 1.3665
1.3665 1.4751 0.5962 1.0818 1.0818 0.8314 0.8314 1.0494 1.0494 0.9435
0.9435 0.3466 0.2897 0.7603 0.7603 0.7979 0.7979 0.2166 0.7176 0.6547
0.6547 0.4799 0.4866 0.5179 0.5179 0.1128 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.79177443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00981165
PAW double counting = 82438.35191269 -82041.79303614
entropy T*S EENTRO = 0.03031042
eigenvalues EBANDS = -5200.34294183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40849466 eV
energy without entropy = -846.43880507 energy(sigma->0) = -846.41859813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4773529E-04 (-0.9536310E-04)
number of electron 560.0000272 magnetization
augmentation part 41.6837856 magnetization
Broyden mixing:
rms(total) = 0.26832E-01 rms(broyden)= 0.26831E-01
rms(prec ) = 0.29336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
6.2441 6.0640 1.7828 1.7828 2.4458 2.3975 2.3975 1.7298 1.7298 1.3661
1.3661 1.4771 0.5962 1.0814 1.0814 0.8337 0.8337 1.0488 1.0488 0.9447
0.9447 0.7595 0.7595 0.7982 0.7982 0.3466 0.2897 0.7177 0.6578 0.6578
0.2166 0.5167 0.5167 0.4799 0.4867 0.0479 0.1128 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.96460817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01387936
PAW double counting = 82451.25990579 -82054.70239713
entropy T*S EENTRO = 0.02971887
eigenvalues EBANDS = -5200.17216863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40844692 eV
energy without entropy = -846.43816579 energy(sigma->0) = -846.41835321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2364752E-04 (-0.1099131E-04)
number of electron 560.0000272 magnetization
augmentation part 41.6836319 magnetization
Broyden mixing:
rms(total) = 0.27775E-01 rms(broyden)= 0.27775E-01
rms(prec ) = 0.30257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
6.2846 6.0710 1.7761 1.7761 2.5771 2.3211 2.3211 1.7666 1.7666 1.5085
1.3648 1.3648 0.5962 1.0820 1.0820 0.8371 0.8371 1.0445 1.0445 0.9655
0.9655 0.8077 0.8077 0.7432 0.7432 0.7209 0.6774 0.6774 0.5182 0.5182
0.4799 0.4879 0.2166 0.3466 0.2897 0.1246 0.0260 0.1128 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.96249725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01383365
PAW double counting = 82451.23898337 -82054.68144502
entropy T*S EENTRO = 0.02972183
eigenvalues EBANDS = -5200.17429013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40847057 eV
energy without entropy = -846.43819240 energy(sigma->0) = -846.41837784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6697897E-04 (-0.5843743E-06)
number of electron 560.0000272 magnetization
augmentation part 41.6836048 magnetization
Broyden mixing:
rms(total) = 0.27359E-01 rms(broyden)= 0.27359E-01
rms(prec ) = 0.29877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
6.8827 6.2836 2.7201 1.7317 1.7317 1.8587 1.8587 2.0411 1.9733 1.9733
1.0061 0.5962 1.3797 1.3797 0.8553 0.8553 1.1098 1.1098 1.1366 1.0403
1.0403 1.0269 0.3466 0.2897 0.8746 0.8746 0.8173 0.8173 0.7176 0.7176
0.7631 0.2166 0.4798 0.5239 0.5239 0.5210 0.5210 0.0437 0.1128 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78051.00367546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01433873
PAW double counting = 82453.16669316 -82056.60907863
entropy T*S EENTRO = 0.02962353
eigenvalues EBANDS = -5200.13366186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40853755 eV
energy without entropy = -846.43816107 energy(sigma->0) = -846.41841206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) : 0.6306985E-03 (-0.3824951E-05)
number of electron 560.0000272 magnetization
augmentation part 41.6836048 magnetization
Broyden mixing:
rms(total) = 0.27556E-01 rms(broyden)= 0.27555E-01
rms(prec ) = 0.29880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
6.6932 6.0312 3.2871 2.3065 1.6972 1.6972 2.3189 2.1217 2.1217 1.6830
1.6830 0.5962 1.4276 1.4276 0.8629 0.8629 1.0663 1.0663 1.0237 1.0237
0.3466 1.0745 1.0745 0.9601 0.9601 0.2897 0.8647 0.8647 0.7036 0.7036
0.7893 0.2166 0.6359 0.6359 0.5099 0.5099 0.4798 0.4984 0.0436 0.1128
0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.91985468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01402255
PAW double counting = 82467.80876960 -82071.24563666
entropy T*S EENTRO = 0.03029633
eigenvalues EBANDS = -5200.22272697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40790685 eV
energy without entropy = -846.43820317 energy(sigma->0) = -846.41800562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1153487E-02 (-0.2133832E-03)
number of electron 560.0000272 magnetization
augmentation part 41.6851918 magnetization
Broyden mixing:
rms(total) = 0.40750E-01 rms(broyden)= 0.40748E-01
rms(prec ) = 0.43017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
6.7630 6.2330 3.2319 2.1225 1.7002 1.7002 2.3663 2.1238 2.1238 1.6868
1.6868 0.5962 1.3795 1.3795 0.8645 0.8645 1.0596 1.0596 1.0708 1.0708
1.0880 1.0880 0.9799 0.9799 0.8660 0.8660 0.3466 0.2897 0.2146 0.7039
0.7039 0.7899 0.2166 0.6423 0.6423 0.5108 0.5108 0.4798 0.4999 0.0436
0.1128 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.45007045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00009721
PAW double counting = 82452.44234964 -82055.87513647
entropy T*S EENTRO = 0.03073998
eigenvalues EBANDS = -5200.68426323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40906034 eV
energy without entropy = -846.43980032 energy(sigma->0) = -846.41930700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7086353E-04 (-0.1936653E-04)
number of electron 560.0000272 magnetization
augmentation part 41.6851056 magnetization
Broyden mixing:
rms(total) = 0.40123E-01 rms(broyden)= 0.40123E-01
rms(prec ) = 0.42397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
6.7554 6.2560 3.2535 2.1563 1.6990 1.6990 2.3704 2.1551 2.1551 1.6789
1.6789 0.5962 1.3691 1.3691 0.8647 0.8647 1.0526 1.0526 1.0749 1.0749
1.0978 1.0978 0.9742 0.9742 0.8683 0.8683 0.7918 0.7041 0.7041 0.3466
0.6428 0.6428 0.5110 0.5110 0.4798 0.5000 0.2166 0.2897 0.1186 0.1186
0.0436 0.1128 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.45902395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00020303
PAW double counting = 82453.18850966 -82056.62142870
entropy T*S EENTRO = 0.03075173
eigenvalues EBANDS = -5200.67522423
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40898947 eV
energy without entropy = -846.43974120 energy(sigma->0) = -846.41924005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.8538819E-04 (-0.2143047E-06)
number of electron 560.0000272 magnetization
augmentation part 41.6851029 magnetization
Broyden mixing:
rms(total) = 0.40271E-01 rms(broyden)= 0.40271E-01
rms(prec ) = 0.42528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
6.7822 6.2060 3.2759 2.4240 2.3681 2.1902 2.1902 1.6929 1.6929 1.6662
1.6662 0.5962 1.3273 1.3273 0.8631 0.8631 1.0801 1.0801 1.0220 1.0220
1.1116 1.1116 0.5316 0.5316 0.9837 0.9837 0.3466 0.2897 0.8660 0.8660
0.7935 0.7061 0.7061 0.6356 0.6356 0.2166 0.5095 0.5095 0.4798 0.4988
0.0436 0.1128 0.0896 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.43871553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00060689
PAW double counting = 82453.89694317 -82057.32976341
entropy T*S EENTRO = 0.03087627
eigenvalues EBANDS = -5200.69607446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40890408 eV
energy without entropy = -846.43978035 energy(sigma->0) = -846.41919617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7648014E-05 (-0.9000679E-06)
number of electron 560.0000272 magnetization
augmentation part 41.6851029 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46049.41005199
-Hartree energ DENC = -78050.44597347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00131737
PAW double counting = 82454.20676797 -82057.63957029
entropy T*S EENTRO = 0.03093289
eigenvalues EBANDS = -5200.68960919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40891173 eV
energy without entropy = -846.43984462 energy(sigma->0) = -846.41922269
--------------------------------------------------------------------------------------------------------
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 -90.1588 2 -90.2434 3 -89.9050 4 -90.0497 5 -89.8264
6 -90.2449 7 -90.0617 8 -90.0630 9 -90.1929 10 -89.6773
11 -90.0324 12 -90.2216 13 -90.2362 14 -89.9780 15 -90.3159
16 -90.2238 17 -90.8682 18 -90.0617 19 -90.1938 20 -90.2164
21 -90.1806 22 -90.1117 23 -90.1262 24 -90.3879 25 -90.0470
26 -90.3617 27 -90.2176 28 -91.0769 29 -90.4890 30 -90.2662
31 -90.0866 32 -75.6049 33 -76.1083 34 -76.1532 35 -75.6003
36 -76.6167 37 -75.9191 38 -76.1510 39 -75.5445 40 -76.1590
41 -76.0422 42 -76.1573 43 -75.4077 44 -76.0968 45 -75.9999
46 -76.1062 47 -76.3178 48 -75.6419 49 -75.8039 50 -76.1055
51 -75.8211 52 -76.5982 53 -76.0643 54 -76.1627 55 -75.8864
56 -76.1393 57 -76.0772 58 -76.1328 59 -76.1102 60 -76.0376
61 -76.0105 62 -76.2443 63 -75.6337 64 -76.3111 65 -76.1442
66 -76.6033 67 -76.6635 68 -76.2547 69 -76.1155 70 -76.2755
71 -76.1695 72 -76.0741 73 -76.1481 74 -76.2862 75 -76.1738
76 -76.3636 77 -76.2070 78 -76.0041 79 -75.6747 80 -75.9343
81 -76.1077 82 -76.3133 83 -76.6591 84 -76.0710 85 -76.1527
86 -76.6070 87 -76.1406 88 -76.2940 89 -76.1201 90 -76.2343
91 -76.0916 92 -75.7461 93 -76.1159 94 -75.9402 95 -76.0225
96 -76.1080 97 -76.0401 98 -76.0222 99 -75.7378 100 -75.4062
101 -75.8033 102 -39.0636 103 -40.8052 104 -39.0979 105 -40.7805
106 -39.0693 107 -40.8415 108 -39.1016 109 -40.8420 110 -40.1371
111 -40.0437 112 -40.3484 113 -39.9009 114 -39.8614 115 -39.8354
116 -40.0405 117 -39.8159
E-fermi : -2.0232 XC(G=0): -6.1410 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.0912 2.00000
2 -21.7760 2.00000
3 -21.5977 2.00000
4 -21.5003 2.00000
5 -21.4804 2.00000
6 -21.4462 2.00000
7 -21.4363 2.00000
8 -21.4039 2.00000
9 -21.3832 2.00000
10 -21.3628 2.00000
11 -21.2876 2.00000
12 -21.2820 2.00000
13 -21.2391 2.00000
14 -21.0927 2.00000
15 -20.9881 2.00000
16 -20.9291 2.00000
17 -20.9154 2.00000
18 -20.9080 2.00000
19 -20.8932 2.00000
20 -20.8818 2.00000
21 -20.8551 2.00000
22 -20.8069 2.00000
23 -20.7136 2.00000
24 -20.6706 2.00000
25 -20.5227 2.00000
26 -20.4468 2.00000
27 -20.4302 2.00000
28 -20.4164 2.00000
29 -20.4062 2.00000
30 -20.3860 2.00000
31 -20.3685 2.00000
32 -20.2672 2.00000
33 -20.2475 2.00000
34 -20.2055 2.00000
35 -20.1956 2.00000
36 -20.0897 2.00000
37 -20.0415 2.00000
38 -20.0338 2.00000
39 -19.9840 2.00000
40 -19.9585 2.00000
41 -19.9457 2.00000
42 -19.9055 2.00000
43 -19.8834 2.00000
44 -19.8639 2.00000
45 -19.8596 2.00000
46 -19.8348 2.00000
47 -19.8334 2.00000
48 -19.8173 2.00000
49 -19.8124 2.00000
50 -19.8048 2.00000
51 -19.7964 2.00000
52 -19.7852 2.00000
53 -19.7773 2.00000
54 -19.7700 2.00000
55 -19.7657 2.00000
56 -19.7602 2.00000
57 -19.7511 2.00000
58 -19.7379 2.00000
59 -19.7289 2.00000
60 -19.7235 2.00000
61 -19.7102 2.00000
62 -19.6904 2.00000
63 -19.6891 2.00000
64 -19.6794 2.00000
65 -19.6419 2.00000
66 -19.5699 2.00000
67 -19.5479 2.00000
68 -19.4560 2.00000
69 -19.3523 2.00000
70 -19.2296 2.00000
71 -11.5942 2.00000
72 -11.1362 2.00000
73 -10.9375 2.00000
74 -10.8874 2.00000
75 -10.8048 2.00000
76 -10.7783 2.00000
77 -10.7307 2.00000
78 -10.6466 2.00000
79 -10.6032 2.00000
80 -10.4750 2.00000
81 -10.3257 2.00000
82 -10.1020 2.00000
83 -10.0817 2.00000
84 -9.8866 2.00000
85 -9.8347 2.00000
86 -9.7780 2.00000
87 -9.7088 2.00000
88 -9.6935 2.00000
89 -9.6725 2.00000
90 -9.6461 2.00000
91 -9.4514 2.00000
92 -9.2533 2.00000
93 -9.0331 2.00000
94 -8.9343 2.00000
95 -8.9242 2.00000
96 -8.8770 2.00000
97 -8.8132 2.00000
98 -8.7265 2.00000
99 -8.6530 2.00000
100 -8.6338 2.00000
101 -8.6327 2.00000
102 -8.5740 2.00000
103 -8.4472 2.00000
104 -8.2459 2.00000
105 -8.1821 2.00000
106 -8.1711 2.00000
107 -8.1585 2.00000
108 -8.1303 2.00000
109 -8.1191 2.00000
110 -8.0253 2.00000
111 -8.0150 2.00000
112 -8.0094 2.00000
113 -7.9641 2.00000
114 -7.9496 2.00000
115 -7.9330 2.00000
116 -7.9152 2.00000
117 -7.8691 2.00000
118 -7.8218 2.00000
119 -7.8014 2.00000
120 -7.7858 2.00000
121 -7.7099 2.00000
122 -7.6712 2.00000
123 -7.6663 2.00000
124 -7.6287 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 57491.91360 57433.56073-68876.25289 3.65436 305.18103 -146.38590
Hartree 67588.37156 67207.31357-56742.88901 31.93704 302.55159 -40.50827
E(xc) -2611.18548 -2609.46274 -2610.88935 0.78862 -0.14302 -0.35105
Local ************************117730.24567 -12.38924 -610.40833 144.72217
n-local -803.65850 -795.49888 -779.05988 -9.23348 -0.83281 -4.04505
augment 337.14901 331.41866 328.82986 -0.33130 0.26443 3.10910
Kinetic 10559.59539 10467.79531 10425.78560 -6.96755 3.34663 46.92436
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.0835117 -25.1651019 -40.6327975 7.4584554 -0.0404735 3.4653730
in kB -10.8637731 -18.1249542 -29.2654326 5.3718901 -0.0291507 2.4959059
external PRESSURE = -19.4180533 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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-----------------------------------------------------------------------------------------------
-.930E+02 -.782E+02 0.553E+02 0.405E-12 -.109E-11 0.361E-11 0.928E+02 0.783E+02 -.601E+02 0.146E+00 -.145E+00 0.492E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.006531 0.119443 0.239484
3.59852 1.21201 7.19910 -0.074110 -0.055875 0.076499
2.95304 0.87410 14.28140 -0.077327 0.061851 -0.322756
0.93550 3.87752 3.50982 -0.005937 -0.038052 0.082130
0.86725 3.72603 10.84013 -0.143046 0.389639 -0.461030
3.38170 3.61775 5.35951 -0.003040 0.013166 0.045757
3.33463 3.39990 12.57079 -0.320864 -0.319082 0.072415
1.21249 6.15458 8.95201 -0.116888 -0.236250 0.355831
3.65594 6.08705 7.18763 -0.019721 0.006789 0.181273
3.09003 5.79863 14.37946 0.060118 0.006949 0.108214
1.06302 8.73520 3.43736 0.003591 -0.006385 0.075753
0.81718 8.54004 10.86348 0.239730 -0.094422 0.057336
3.46113 8.49872 5.35635 -0.009240 -0.036675 0.047858
3.32295 8.20103 12.61930 0.023403 0.171042 0.267981
6.04509 1.69179 9.06343 0.025213 -0.041640 -0.077196
8.42924 0.96791 7.22369 0.084490 -0.013704 0.041084
7.88948 1.20938 14.46933 0.093843 0.081616 0.116776
5.77098 3.59982 3.48316 0.041569 -0.012348 0.101700
5.80366 4.14238 10.80307 -0.254574 0.824775 -0.133422
8.20936 3.39079 5.37960 0.029813 0.028499 0.046165
8.12277 3.44756 12.55885 0.110321 -0.080875 0.082740
6.11699 6.61877 9.02632 -0.068379 -0.054362 0.237867
8.49158 5.89577 7.15046 0.062675 0.036915 0.155674
7.91908 6.42545 15.31962 -0.244823 -0.188591 0.101322
5.84218 8.47711 3.46119 0.035770 -0.001372 0.109028
5.70641 9.01642 10.85556 0.279789 -0.665625 0.617996
8.30775 8.28976 5.30811 -0.001276 0.004734 0.032014
8.13921 8.33660 12.78267 0.064737 0.085364 0.009674
9.38425 3.78926 15.24655 -0.014448 -0.197027 0.089462
5.25256 2.20199 15.28285 -0.040193 0.130853 0.195456
5.79595 4.91169 16.84529 -0.195169 0.208937 0.124435
0.65333 0.17188 2.42458 0.000714 0.000583 -0.003523
0.74994 0.30361 10.27605 -0.118026 0.027732 -0.146937
2.89341 2.36961 6.29161 0.007544 0.044785 -0.033804
2.95289 1.83292 12.94676 0.063512 -0.017012 0.015256
1.46045 2.64167 2.52413 0.014177 0.045874 -0.040012
1.47769 2.71859 9.72552 -0.023470 -0.213161 -0.190395
4.03057 4.79419 6.27937 0.012464 -0.107798 -0.072184
3.44306 4.29029 13.92675 -0.022209 0.139887 0.147301
4.48867 3.03385 4.31613 0.053888 -0.005738 -0.049087
4.32554 3.67707 11.26406 -0.306804 -0.628851 1.061213
2.12600 4.26732 4.55778 -0.068670 0.013958 -0.047133
1.88630 3.96220 12.04120 0.056457 0.042496 -0.058199
2.56083 0.70821 8.35057 0.066161 -0.007038 -0.091906
1.46505 0.71329 14.93321 -0.020875 -0.054745 -0.004042
0.09234 1.43359 7.87808 -0.074647 0.012583 -0.106948
8.74141 2.25128 15.42676 -0.027764 0.085088 -0.064127
0.45069 5.09392 2.57366 0.015745 0.012431 0.003611
0.64666 5.15975 10.10701 -0.251859 0.207626 -0.507745
2.96019 7.25541 6.28748 -0.012258 0.083972 -0.076238
3.64219 6.71271 13.14447 -0.062380 -0.071220 -0.050199
1.57142 7.45479 2.50207 0.009576 0.002453 -0.035701
1.35941 7.60751 9.65855 -0.017520 0.102606 -0.011293
4.06550 9.69238 6.28906 0.015193 -0.064704 -0.046682
3.64739 9.21298 13.85736 -0.040277 -0.187451 -0.064436
4.59993 7.91068 4.35144 0.044506 0.013088 -0.035213
4.24174 8.50351 11.33393 0.412393 0.216439 -0.551939
2.23129 9.13437 4.50555 -0.054528 0.017760 -0.040515
1.77414 8.44338 12.17941 -0.078787 0.045119 -0.075351
2.65578 5.64968 8.40041 0.088126 0.030806 -0.138899
0.23574 6.28246 7.66394 -0.048279 0.060654 -0.141214
8.98073 5.26352 15.90690 0.172219 0.058297 -0.041932
5.39286 9.64919 2.45196 0.021641 -0.003041 -0.015489
5.56414 0.80571 10.34677 0.097383 -0.024129 0.175929
7.92117 1.92295 6.01240 -0.024911 0.060147 -0.023483
7.61356 1.96073 13.03440 -0.023910 0.032474 -0.043192
6.29447 2.33133 2.54012 -0.007773 0.029328 -0.038147
6.37552 3.18754 9.61375 0.076736 -0.087554 0.122285
8.52188 4.35878 6.64657 -0.013752 -0.119292 -0.108354
8.94760 4.18233 13.72785 -0.048890 0.072278 -0.037567
9.45771 3.23266 4.35854 0.085725 -0.012313 -0.059104
9.17844 3.20512 11.41567 1.057242 -0.339610 -1.809731
6.93539 3.97313 4.56129 -0.075794 0.008667 -0.051225
6.83909 4.26118 12.05414 -0.065125 0.053282 -0.059121
7.34988 0.97375 8.43341 -0.059152 0.018420 0.005702
6.47736 1.06807 15.30796 0.137129 -0.232400 -0.019030
4.90850 1.83569 7.92020 0.032213 0.003284 0.013781
3.82304 1.47220 15.53047 -0.054416 0.021938 0.113569
5.35614 4.78866 2.48025 0.013029 0.024932 -0.031485
5.68422 5.66589 10.26642 -0.182533 0.087884 -0.398358
8.00619 6.80270 5.89388 -0.028162 0.072253 -0.060010
8.03807 7.00126 13.76253 0.050035 0.068181 -0.169423
6.33458 7.19421 2.52223 0.012358 0.019946 -0.039586
6.27448 8.11851 9.63065 -0.001583 0.082349 -0.131220
8.62408 9.22829 6.60010 0.005469 -0.062370 -0.056528
8.57707 9.53560 13.93646 -0.056048 -0.006898 -0.030328
9.55504 8.15649 4.28762 0.091569 -0.012835 -0.046129
9.08290 8.09782 11.38952 -1.039878 0.260135 2.097099
7.03777 8.88650 4.49301 -0.090047 0.041061 -0.067494
6.70777 8.84411 12.16644 0.036304 -0.023045 0.001354
7.51958 6.08489 8.43223 0.005715 -0.016370 -0.080561
6.46476 5.72145 15.56258 0.065554 0.104895 -0.083787
5.02470 6.66391 7.83341 -0.036323 0.013047 -0.115084
3.95817 5.92194 15.76334 -0.359440 0.295422 0.310007
5.34786 3.41498 16.34161 0.016477 -0.071473 -0.037383
5.27429 2.69501 13.71098 -0.042606 0.141993 -0.127106
8.13459 7.64432 16.39451 0.115326 0.091816 0.074744
1.16783 3.58724 15.75985 0.028580 0.057860 0.009224
1.56470 6.33038 14.64307 0.020768 -0.040871 -0.021446
7.00946 4.53968 17.91983 0.224344 -0.225100 0.186834
4.76152 5.69812 17.92817 0.178562 -0.177598 -0.190361
0.96103 1.11568 2.52083 -0.003116 -0.031517 -0.007722
1.90207 2.92574 1.70741 -0.003077 -0.024644 0.025815
0.89076 5.98822 2.57460 -0.003835 -0.018655 -0.000084
2.00258 7.70348 1.66802 -0.010263 -0.018524 0.042006
5.72800 0.84158 2.53904 -0.001149 -0.028342 -0.022481
6.67070 2.59686 1.68494 -0.004304 -0.019432 0.029116
5.73064 5.71084 2.54542 0.004287 -0.009360 -0.002326
6.72419 7.44694 1.66909 0.000780 -0.024246 0.037486
5.95947 2.23722 13.17500 0.016347 0.015735 -0.004247
0.79101 0.15431 14.49790 -0.000122 0.032164 0.031223
7.50459 8.37955 16.30935 0.032128 0.080982 0.064657
1.43536 2.64370 15.78856 -0.008458 0.045103 -0.012938
1.08830 5.99795 15.42815 0.016076 0.015115 -0.042134
7.76645 5.14155 17.96178 0.203745 0.069759 -0.038154
5.13240 5.69323 18.82543 0.114357 -0.095433 0.047090
3.63368 6.37780 16.57459 0.120970 -0.230205 -0.486349
-----------------------------------------------------------------------------------
total drift: -0.001706 0.007783 0.109370
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4089117313 eV
energy without entropy= -846.4398446168 energy(sigma->0) = -846.41922269
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.109
3 0.631 0.987 0.503 2.120
4 0.627 0.981 0.503 2.111
5 0.625 0.999 0.532 2.155
6 0.618 0.974 0.509 2.102
7 0.608 0.935 0.479 2.022
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.110
10 0.630 0.990 0.504 2.124
11 0.626 0.983 0.505 2.114
12 0.620 0.983 0.517 2.121
13 0.618 0.974 0.508 2.101
14 0.627 0.999 0.528 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.983 0.522 2.123
17 0.619 0.947 0.472 2.038
18 0.628 0.981 0.500 2.110
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.117
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.133
23 0.620 0.988 0.524 2.132
24 0.619 0.939 0.464 2.022
25 0.629 0.982 0.500 2.111
26 0.616 0.968 0.504 2.087
27 0.617 0.980 0.518 2.116
28 0.597 0.881 0.422 1.900
29 0.623 0.956 0.474 2.054
30 0.624 0.974 0.496 2.094
31 0.609 0.919 0.451 1.980
32 1.239 2.976 0.009 4.224
33 1.232 2.998 0.005 4.235
34 1.235 2.989 0.006 4.229
35 1.234 2.972 0.006 4.212
36 1.238 2.975 0.010 4.224
37 1.234 3.000 0.006 4.239
38 1.233 2.997 0.005 4.235
39 1.238 3.006 0.006 4.250
40 1.235 2.993 0.006 4.234
41 1.234 2.980 0.005 4.219
42 1.234 2.994 0.005 4.233
43 1.237 3.005 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.967 0.010 4.215
46 1.230 3.006 0.005 4.241
47 1.237 2.957 0.006 4.199
48 1.239 2.976 0.009 4.225
49 1.232 3.000 0.005 4.236
50 1.235 2.989 0.006 4.229
51 1.238 2.992 0.006 4.236
52 1.238 2.975 0.010 4.223
53 1.233 3.003 0.005 4.241
54 1.233 2.994 0.005 4.233
55 1.240 2.983 0.007 4.229
56 1.235 2.993 0.006 4.233
57 1.232 3.006 0.005 4.243
58 1.234 2.994 0.005 4.233
59 1.234 2.994 0.005 4.233
60 1.236 2.990 0.006 4.231
61 1.233 3.002 0.005 4.241
62 1.240 2.953 0.006 4.199
63 1.240 2.974 0.009 4.223
64 1.235 2.992 0.006 4.232
65 1.234 2.999 0.006 4.239
66 1.242 2.988 0.007 4.237
67 1.239 2.976 0.010 4.224
68 1.236 2.988 0.006 4.230
69 1.233 3.003 0.005 4.241
70 1.241 2.998 0.007 4.245
71 1.230 3.009 0.005 4.243
72 1.232 3.021 0.006 4.259
73 1.233 2.999 0.005 4.236
74 1.238 2.998 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.239 2.955 0.006 4.201
77 1.231 3.006 0.005 4.242
78 1.242 2.975 0.007 4.225
79 1.239 2.977 0.009 4.226
80 1.234 3.001 0.006 4.240
81 1.235 2.996 0.006 4.237
82 1.228 2.963 0.004 4.195
83 1.239 2.975 0.010 4.224
84 1.233 2.998 0.006 4.237
85 1.232 3.000 0.005 4.237
86 1.233 2.943 0.005 4.181
87 1.229 3.011 0.004 4.245
88 1.238 2.951 0.005 4.194
89 1.233 2.996 0.005 4.234
90 1.229 2.980 0.004 4.214
91 1.232 3.008 0.005 4.244
92 1.239 2.973 0.006 4.218
93 1.231 3.008 0.005 4.243
94 1.240 2.978 0.009 4.227
95 1.227 2.997 0.004 4.228
96 1.245 2.980 0.011 4.236
97 1.244 2.953 0.011 4.208
98 1.245 2.955 0.011 4.211
99 1.243 2.959 0.010 4.213
100 1.243 2.948 0.011 4.202
101 1.247 2.938 0.011 4.196
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 0.144
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 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 0.155 0.006 0.000 0.161
116 0.155 0.006 0.000 0.161
117 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 108.12 239.31 16.10 363.52
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1108.500
User time (sec): 853.338
System time (sec): 255.163
Elapsed time (sec): 1109.577
Maximum memory used (kb): 964248.
Average memory used (kb): N/A
Minor page faults: 409778
Major page faults: 0
Voluntary context switches: 36208