./iterations/neb0_image07_iter59_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 15:59:21
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 1.63 45 1.63 78 1.63 35 1.65
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 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.595 0.614- 39 1.61 94 1.63 51 1.64 99 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 57 1.61 51 1.61 59 1.62 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 0.809 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 1.58 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.660 0.654- 92 1.64 97 1.64 82 1.66 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.855 0.546- 90 1.64 82 1.65 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.539 0.225 0.652- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.593 0.505 0.719- 95 1.65 92 1.67 101 1.67 100 1.68
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.188 0.552- 3 1.65 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 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 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 0.373 0.689 0.561- 14 1.61 10 1.64
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 1.63 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 0.867 0.520- 14 1.62 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 0.541 0.679- 29 1.66 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.781 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 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.109 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 1.63
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.825 0.719 0.588- 28 1.65 24 1.66
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.880 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 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.587 0.664- 24 1.64 31 1.67
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.608 0.673- 117 0.99 10 1.63
95 0.550 0.349 0.698- 30 1.61 31 1.65
96 0.541 0.277 0.585- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.160 0.650 0.625- 114 0.98 10 1.64
100 0.720 0.466 0.765- 115 0.97 31 1.68
101 0.489 0.584 0.765- 116 0.98 31 1.67
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.230 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 0.272 0.674- 98 0.98
114 0.112 0.615 0.659- 99 0.98
115 0.798 0.527 0.767- 100 0.97
116 0.527 0.584 0.804- 101 0.98
117 0.372 0.655 0.708- 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
0.302777310 0.089634760 0.609661080
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341874980 0.348588810 0.536549230
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.317242860 0.594922860 0.613880280
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340618230 0.841845330 0.538692460
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809348910 0.124245290 0.617679460
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833623240 0.353703550 0.536146870
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813341200 0.659583440 0.653854750
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835102880 0.855220500 0.545720970
0.963041940 0.389129790 0.650889540
0.539017640 0.225456750 0.652369580
0.593419410 0.505052280 0.719080680
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.302968460 0.187623430 0.552442540
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.352988840 0.440413630 0.594462400
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193563030 0.406387010 0.513941620
0.262802610 0.072679470 0.356440280
0.150310100 0.073107870 0.637310370
0.009476160 0.147120430 0.336272340
0.897232850 0.231118430 0.658453050
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.373349110 0.688516280 0.560846550
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374288010 0.945364080 0.591462190
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182085390 0.866848950 0.519875080
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.922266400 0.540685550 0.678924900
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781253930 0.201280800 0.556425510
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918164650 0.429286680 0.585958870
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701824280 0.437411730 0.514507360
0.754273190 0.099930330 0.359976310
0.664585930 0.109371510 0.653386940
0.503729170 0.188385610 0.338070050
0.392029250 0.151381770 0.662763560
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.824914010 0.718966840 0.587506100
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.879851770 0.978766500 0.594935880
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688611380 0.907641560 0.519406700
0.771688900 0.624455430 0.359925960
0.663982960 0.587089870 0.663967160
0.515654500 0.683876040 0.334365410
0.405754910 0.607794460 0.672859420
0.549888510 0.349499720 0.697591680
0.541165710 0.276684070 0.585324440
0.835388760 0.784940830 0.699795320
0.119941110 0.368380090 0.672700000
0.160320700 0.649805430 0.624927000
0.719946830 0.465636790 0.764768840
0.489050320 0.584186100 0.765275830
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
0.611430580 0.229836040 0.562449520
0.081125970 0.015910450 0.618890290
0.770492990 0.860253050 0.696358940
0.147310210 0.271579080 0.673935010
0.111938280 0.615473920 0.658500570
0.797833470 0.527484860 0.766548000
0.527199510 0.584026190 0.803934230
0.372398690 0.654854820 0.707513510
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
0.30277731 0.08963476 0.60966108
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34187498 0.34858881 0.53654923
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31724286 0.59492286 0.61388028
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34061823 0.84184533 0.53869246
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80934891 0.12424529 0.61767946
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83362324 0.35370355 0.53614687
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81334120 0.65958344 0.65385475
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83510288 0.85522050 0.54572097
0.96304194 0.38912979 0.65088954
0.53901764 0.22545675 0.65236958
0.59341941 0.50505228 0.71908068
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30296846 0.18762343 0.55244254
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35298884 0.44041363 0.59446240
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19356303 0.40638701 0.51394162
0.26280261 0.07267947 0.35644028
0.15031010 0.07310787 0.63731037
0.00947616 0.14712043 0.33627234
0.89723285 0.23111843 0.65845305
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37334911 0.68851628 0.56084655
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37428801 0.94536408 0.59146219
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18208539 0.86684895 0.51987508
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92226640 0.54068555 0.67892490
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78125393 0.20128080 0.55642551
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91816465 0.42928668 0.58595887
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70182428 0.43741173 0.51450736
0.75427319 0.09993033 0.35997631
0.66458593 0.10937151 0.65338694
0.50372917 0.18838561 0.33807005
0.39202925 0.15138177 0.66276356
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82491401 0.71896684 0.58750610
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87985177 0.97876650 0.59493588
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68861138 0.90764156 0.51940670
0.77168890 0.62445543 0.35992596
0.66398296 0.58708987 0.66396716
0.51565450 0.68387604 0.33436541
0.40575491 0.60779446 0.67285942
0.54988851 0.34949972 0.69759168
0.54116571 0.27668407 0.58532444
0.83538876 0.78494083 0.69979532
0.11994111 0.36838009 0.67270000
0.16032070 0.64980543 0.62492700
0.71994683 0.46563679 0.76476884
0.48905032 0.58418610 0.76527583
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
0.61143058 0.22983604 0.56244952
0.08112597 0.01591045 0.61889029
0.77049299 0.86025305 0.69635894
0.14731021 0.27157908 0.67393501
0.11193828 0.61547392 0.65850057
0.79783347 0.52748486 0.76654800
0.52719951 0.58402619 0.80393423
0.37239869 0.65485482 0.70751351
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95035900 0.87342978 14.28294469
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33133921 3.39676091 12.57010366
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09131595 5.79711872 14.38179076
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31909303 8.20321029 12.62031457
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88655477 1.21068586 14.47079673
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12309161 3.44660058 12.56067730
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92545692 6.42719211 15.31829985
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13750970 8.33354222 12.78497625
9.38418884 3.79180520 15.24883186
5.25236037 2.19692272 15.28350576
5.78246863 4.92139103 16.84639207
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95222162 1.82826274 12.94244705
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.43963621 4.29153134 13.92687488
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88614010 3.95996507 12.04045981
2.56083273 0.70821201 8.35056882
1.46466971 0.71238648 14.93070341
0.09233874 1.43358855 7.87808077
8.74292400 2.25209194 15.42602735
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.63803320 6.70912296 13.13933350
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64718214 9.21193011 13.85658692
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77429831 8.44685356 12.17946701
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.98685893 5.26861302 15.90563530
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61278830 1.96134453 13.03575879
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94689016 4.18310678 13.72765690
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83880037 4.26227987 12.05371379
7.34987933 0.97375311 8.43340980
6.47593797 1.06575099 15.30734015
4.90849823 1.83568967 7.92019695
3.82005846 1.47511241 15.52701260
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.03822609 7.00584296 13.76390491
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.57355720 9.53741398 13.93796742
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71004964 8.84434981 12.16849396
7.51958358 6.08489354 8.43223021
6.47006244 5.72079156 15.55521015
5.02470246 6.66390697 7.83340583
3.95380568 5.92254371 15.76353518
5.35828961 3.40563711 16.34295465
5.27329185 2.69609812 13.71279368
8.14029540 7.64871463 16.39458082
1.16874456 3.58961348 15.75980034
1.56221620 6.33191205 14.64058978
7.01539229 4.53731389 17.91675966
4.76546281 5.69249630 17.92863726
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
5.95797523 2.23959592 13.17688737
0.79051741 0.15503652 14.49916367
7.50793025 8.38258100 16.31407441
1.43543783 2.64635346 15.78873376
1.09076242 5.99737483 15.42714063
7.77434464 5.13998127 17.95844125
5.13720073 5.69093808 18.83431388
3.62877200 6.38111492 16.57540011
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1364 (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) : 0.4237937E+04 (-0.2386328E+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 = 46053.79813967
-Hartree energ DENC = -76160.00967654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07994824
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01952588
eigenvalues EBANDS = -1928.97220785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.93659404 eV
energy without entropy = 4237.95611993 energy(sigma->0) = 4237.94310267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4666803E+04 (-0.4569010E+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 = 46053.79813967
-Hartree energ DENC = -76160.00967654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07994824
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01441966
eigenvalues EBANDS = -6595.80935303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.86660559 eV
energy without entropy = -428.88102525 energy(sigma->0) = -428.87141215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139208E+03 (-0.5116972E+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 = 46053.79813967
-Hartree energ DENC = -76160.00967654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07994824
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06861183
eigenvalues EBANDS = -7109.78437946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.78743985 eV
energy without entropy = -942.85605168 energy(sigma->0) = -942.81031046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224479E+02 (-0.1219913E+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 = 46053.79813967
-Hartree energ DENC = -76160.00967654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07994824
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07546454
eigenvalues EBANDS = -7122.03602437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.03223205 eV
energy without entropy = -955.10769659 energy(sigma->0) = -955.05738690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4012970E+00 (-0.4007674E+00)
number of electron 560.0000287 magnetization
augmentation part 51.8948608 magnetization
Broyden mixing:
rms(total) = 0.81226E+01 rms(broyden)= 0.81170E+01
rms(prec ) = 0.84347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -76160.00967654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07994824
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07334614
eigenvalues EBANDS = -7122.43520294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.43352903 eV
energy without entropy = -955.50687517 energy(sigma->0) = -955.45797775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080925E+03 (-0.4705751E+02)
number of electron 560.0000249 magnetization
augmentation part 42.2592344 magnetization
Broyden mixing:
rms(total) = 0.37601E+01 rms(broyden)= 0.37578E+01
rms(prec ) = 0.37938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -77482.35003713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.90911612
PAW double counting = 45887.98999956 -45491.36458134
entropy T*S EENTRO = 0.12173745
eigenvalues EBANDS = -5752.16261010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.34106477 eV
energy without entropy = -847.46280222 energy(sigma->0) = -847.38164392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.4961242E+00 (-0.1498086E+01)
number of electron 560.0000247 magnetization
augmentation part 41.5731514 magnetization
Broyden mixing:
rms(total) = 0.14696E+01 rms(broyden)= 0.14694E+01
rms(prec ) = 0.14979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
1.2825 1.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -77702.01696987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.05371803
PAW double counting = 65489.18380585 -65092.25684256
entropy T*S EENTRO = 0.01237847
eigenvalues EBANDS = -5543.33634116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84494057 eV
energy without entropy = -846.85731904 energy(sigma->0) = -846.84906673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3519996E+00 (-0.1100468E+00)
number of electron 560.0000249 magnetization
augmentation part 41.7738694 magnetization
Broyden mixing:
rms(total) = 0.58944E+00 rms(broyden)= 0.58942E+00
rms(prec ) = 0.60759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
1.0928 1.0928 2.4826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -77807.55974558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.12592178
PAW double counting = 75766.75265589 -75369.84633309
entropy T*S EENTRO = 0.01198014
eigenvalues EBANDS = -5441.49273076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49294095 eV
energy without entropy = -846.50492110 energy(sigma->0) = -846.49693433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.7319811E-01 (-0.5015633E-01)
number of electron 560.0000248 magnetization
augmentation part 41.7154038 magnetization
Broyden mixing:
rms(total) = 0.94843E-01 rms(broyden)= 0.94782E-01
rms(prec ) = 0.10773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
2.5105 1.2442 0.9560 1.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -77938.38250594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84485861
PAW double counting = 83370.47901012 -82974.12186647
entropy T*S EENTRO = 0.01913711
eigenvalues EBANDS = -5315.77368693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41974284 eV
energy without entropy = -846.43887995 energy(sigma->0) = -846.42612188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7073093E-02 (-0.5874109E-02)
number of electron 560.0000249 magnetization
augmentation part 41.6777606 magnetization
Broyden mixing:
rms(total) = 0.66633E-01 rms(broyden)= 0.66599E-01
rms(prec ) = 0.78652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
2.5571 1.4931 0.9329 0.9329 0.9984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -77963.84915701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39451204
PAW double counting = 83020.20236040 -82623.84051868
entropy T*S EENTRO = 0.02355193
eigenvalues EBANDS = -5290.85872909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41266975 eV
energy without entropy = -846.43622168 energy(sigma->0) = -846.42052039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.1320416E-01 (-0.1345783E-02)
number of electron 560.0000249 magnetization
augmentation part 41.6843233 magnetization
Broyden mixing:
rms(total) = 0.46367E-01 rms(broyden)= 0.46289E-01
rms(prec ) = 0.60818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
2.5341 1.7151 1.0102 1.0102 0.9339 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -77983.69323758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60709599
PAW double counting = 82777.53433813 -82381.08896592
entropy T*S EENTRO = 0.03708937
eigenvalues EBANDS = -5271.31109623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39946559 eV
energy without entropy = -846.43655495 energy(sigma->0) = -846.41182871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4074
total energy-change (2. order) :-0.5682502E-03 (-0.1435323E-02)
number of electron 560.0000246 magnetization
augmentation part 41.6795747 magnetization
Broyden mixing:
rms(total) = 0.10726E+00 rms(broyden)= 0.10669E+00
rms(prec ) = 0.12140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
2.5307 1.9541 1.0026 1.0026 0.9849 0.9849 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -77996.92876372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68955964
PAW double counting = 82599.77849932 -82203.30806989
entropy T*S EENTRO = 0.05993950
eigenvalues EBANDS = -5258.20650936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40003384 eV
energy without entropy = -846.45997334 energy(sigma->0) = -846.42001367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1470339E-01 (-0.7995218E-03)
number of electron 560.0000246 magnetization
augmentation part 41.6802338 magnetization
Broyden mixing:
rms(total) = 0.66026E-01 rms(broyden)= 0.65946E-01
rms(prec ) = 0.79923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
2.5270 1.9728 0.9980 0.9980 0.9950 0.9950 0.1988 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78003.67013180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74671158
PAW double counting = 82491.74784691 -82095.24993361
entropy T*S EENTRO = 0.07305396
eigenvalues EBANDS = -5251.54818815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38533045 eV
energy without entropy = -846.45838441 energy(sigma->0) = -846.40968177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4396416E-02 (-0.1028448E-03)
number of electron 560.0000247 magnetization
augmentation part 41.6806025 magnetization
Broyden mixing:
rms(total) = 0.71540E-01 rms(broyden)= 0.71527E-01
rms(prec ) = 0.83641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
2.5568 2.2211 1.1080 1.1080 1.0144 0.9146 0.5345 0.3688 0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78003.77785095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74508401
PAW double counting = 82478.27020455 -82081.77165941
entropy T*S EENTRO = 0.06136804
eigenvalues EBANDS = -5251.43218377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38972687 eV
energy without entropy = -846.45109491 energy(sigma->0) = -846.41018288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2142263E-03 (-0.2446854E-03)
number of electron 560.0000247 magnetization
augmentation part 41.6814540 magnetization
Broyden mixing:
rms(total) = 0.52884E-01 rms(broyden)= 0.52793E-01
rms(prec ) = 0.61383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
2.6532 2.3611 0.6006 1.1224 1.1224 0.9625 0.9625 0.7471 0.7471 0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78013.54176524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80461571
PAW double counting = 82395.81970656 -81999.29261809
entropy T*S EENTRO = 0.03984467
eigenvalues EBANDS = -5241.73460692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38951264 eV
energy without entropy = -846.42935731 energy(sigma->0) = -846.40279420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) :-0.3615721E-03 (-0.8005502E-03)
number of electron 560.0000249 magnetization
augmentation part 41.6848421 magnetization
Broyden mixing:
rms(total) = 0.24777E-01 rms(broyden)= 0.24156E-01
rms(prec ) = 0.30821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
2.6147 2.2986 0.6079 1.4948 1.4948 1.0718 1.0718 0.7731 0.7731 0.6764
0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78024.98788069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85453072
PAW double counting = 82374.09564519 -81977.54366508
entropy T*S EENTRO = 0.03056386
eigenvalues EBANDS = -5230.35437888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38987421 eV
energy without entropy = -846.42043808 energy(sigma->0) = -846.40006217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.4401862E-02 (-0.2287646E-03)
number of electron 560.0000249 magnetization
augmentation part 41.6837979 magnetization
Broyden mixing:
rms(total) = 0.29173E-01 rms(broyden)= 0.29119E-01
rms(prec ) = 0.34435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
3.0662 2.5901 0.6110 1.5952 1.5952 1.0941 1.0941 0.9966 0.9966 0.7070
0.7070 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78036.88964655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90383508
PAW double counting = 82405.61996558 -82009.07083460
entropy T*S EENTRO = 0.02867635
eigenvalues EBANDS = -5218.50158258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39427607 eV
energy without entropy = -846.42295242 energy(sigma->0) = -846.40383486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.4610061E-02 (-0.2341044E-03)
number of electron 560.0000249 magnetization
augmentation part 41.6820392 magnetization
Broyden mixing:
rms(total) = 0.22185E-01 rms(broyden)= 0.22174E-01
rms(prec ) = 0.25785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
3.9194 2.6907 0.6122 2.0189 1.5099 1.5099 1.2259 1.0025 1.0025 0.7923
0.7923 0.6657 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78049.16865831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95180504
PAW double counting = 82387.19732971 -81990.64501003
entropy T*S EENTRO = 0.02755108
eigenvalues EBANDS = -5206.27721428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39888614 eV
energy without entropy = -846.42643721 energy(sigma->0) = -846.40806983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) :-0.9117328E-02 (-0.4400115E-03)
number of electron 560.0000249 magnetization
augmentation part 41.6815336 magnetization
Broyden mixing:
rms(total) = 0.26224E-01 rms(broyden)= 0.26194E-01
rms(prec ) = 0.30210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3525
4.3432 2.6675 2.1421 0.6125 1.4433 1.2905 1.2905 1.0322 1.0322 0.7458
0.7458 0.6421 0.6421 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78058.73603425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96017070
PAW double counting = 82398.27792032 -82001.72869973
entropy T*S EENTRO = 0.02611085
eigenvalues EBANDS = -5196.72278201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40800346 eV
energy without entropy = -846.43411432 energy(sigma->0) = -846.41670708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2455358E-02 (-0.8093718E-03)
number of electron 560.0000249 magnetization
augmentation part 41.6825603 magnetization
Broyden mixing:
rms(total) = 0.33852E-01 rms(broyden)= 0.33848E-01
rms(prec ) = 0.38168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
4.3055 2.6542 2.1174 0.6124 1.4323 1.3450 1.3450 1.0136 1.0136 0.7655
0.7655 0.6510 0.6510 0.3049 0.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78059.64968788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96373653
PAW double counting = 82401.39626200 -82004.84763620
entropy T*S EENTRO = 0.02590285
eigenvalues EBANDS = -5195.81434678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41045882 eV
energy without entropy = -846.43636167 energy(sigma->0) = -846.41909310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9662690E-04 (-0.7028682E-04)
number of electron 560.0000249 magnetization
augmentation part 41.6827869 magnetization
Broyden mixing:
rms(total) = 0.36138E-01 rms(broyden)= 0.36137E-01
rms(prec ) = 0.40329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
4.3260 2.6848 1.9708 1.8393 0.6121 1.2167 1.2167 1.0502 1.0502 0.7867
0.7867 0.6600 0.6600 0.3049 0.3903 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78059.70361126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96213228
PAW double counting = 82399.24006853 -82002.69074335
entropy T*S EENTRO = 0.02591059
eigenvalues EBANDS = -5195.75962291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41055545 eV
energy without entropy = -846.43646604 energy(sigma->0) = -846.41919231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.1421753E-03 (-0.1200620E-05)
number of electron 560.0000249 magnetization
augmentation part 41.6827691 magnetization
Broyden mixing:
rms(total) = 0.35993E-01 rms(broyden)= 0.35993E-01
rms(prec ) = 0.40145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
4.4325 1.8596 2.6161 1.9088 1.9088 0.6129 1.1434 1.1434 0.9826 0.9826
0.8762 0.8762 0.8457 0.6935 0.6935 0.3049 0.4243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78059.73277708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96201028
PAW double counting = 82398.29234085 -82001.74281009
entropy T*S EENTRO = 0.02596844
eigenvalues EBANDS = -5195.73045633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41041327 eV
energy without entropy = -846.43638171 energy(sigma->0) = -846.41906942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4569
total energy-change (2. order) : 0.4395813E-02 (-0.1132498E-03)
number of electron 560.0000249 magnetization
augmentation part 41.6832867 magnetization
Broyden mixing:
rms(total) = 0.31312E-01 rms(broyden)= 0.31311E-01
rms(prec ) = 0.34552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
4.4614 2.5468 2.6023 1.8646 1.8646 0.6129 1.1719 1.1719 1.0421 1.0421
0.7382 0.7382 0.8292 0.8292 0.7181 0.6949 0.3049 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78059.10885660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96362551
PAW double counting = 82394.49371596 -81997.93851190
entropy T*S EENTRO = 0.02713980
eigenvalues EBANDS = -5196.35844089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40601746 eV
energy without entropy = -846.43315726 energy(sigma->0) = -846.41506406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) : 0.1685493E-02 (-0.1844204E-03)
number of electron 560.0000249 magnetization
augmentation part 41.6834633 magnetization
Broyden mixing:
rms(total) = 0.28703E-01 rms(broyden)= 0.28701E-01
rms(prec ) = 0.31261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
4.4866 2.6988 2.5947 1.8695 1.8695 0.6129 0.9290 0.9290 1.1948 1.1948
1.0945 1.0945 0.8410 0.8410 0.7470 0.6775 0.3049 0.4387 0.4387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78058.94527007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96456647
PAW double counting = 82393.62954662 -81997.07292811
entropy T*S EENTRO = 0.02806479
eigenvalues EBANDS = -5196.52362233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40433197 eV
energy without entropy = -846.43239675 energy(sigma->0) = -846.41368690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1139524E-03 (-0.1093625E-03)
number of electron 560.0000249 magnetization
augmentation part 41.6832365 magnetization
Broyden mixing:
rms(total) = 0.25864E-01 rms(broyden)= 0.25863E-01
rms(prec ) = 0.28277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
4.5294 3.0253 2.5910 1.8087 1.8087 0.6129 1.0244 1.0244 1.2075 1.2075
1.1088 1.1088 0.8444 0.8444 0.7586 0.6787 0.4523 0.4523 0.3049 0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78058.86772957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96453008
PAW double counting = 82391.75177268 -81995.19525507
entropy T*S EENTRO = 0.02817239
eigenvalues EBANDS = -5196.60101918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40421801 eV
energy without entropy = -846.43239040 energy(sigma->0) = -846.41360881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) : 0.1234679E-02 (-0.2843327E-04)
number of electron 560.0000249 magnetization
augmentation part 41.6831132 magnetization
Broyden mixing:
rms(total) = 0.23678E-01 rms(broyden)= 0.23678E-01
rms(prec ) = 0.25739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
4.5933 5.3632 2.6362 2.4146 0.6129 1.4022 1.4022 1.4352 1.4352 1.0999
1.0646 1.0646 0.9095 0.9095 0.8594 0.7223 0.7223 0.6654 0.5752 0.3049
0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78058.48738870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96318892
PAW double counting = 82394.71815532 -81998.16134701
entropy T*S EENTRO = 0.02941344
eigenvalues EBANDS = -5196.98031598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40298334 eV
energy without entropy = -846.43239678 energy(sigma->0) = -846.41278782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4695
total energy-change (2. order) : 0.3771494E-02 (-0.2751800E-03)
number of electron 560.0000248 magnetization
augmentation part 41.6827148 magnetization
Broyden mixing:
rms(total) = 0.30673E-01 rms(broyden)= 0.30601E-01
rms(prec ) = 0.34174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
4.5982 5.3630 2.6353 2.4113 1.4034 1.4034 0.6129 1.4338 1.4338 1.1051
1.0644 1.0644 0.9087 0.9087 0.8586 0.7210 0.7210 0.6657 0.5746 0.3049
0.3961 0.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78058.67706671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96069731
PAW double counting = 82412.12845487 -82015.57258961
entropy T*S EENTRO = 0.04803983
eigenvalues EBANDS = -5196.80205820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39921184 eV
energy without entropy = -846.44725167 energy(sigma->0) = -846.41522512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3783242E-03 (-0.6711310E-03)
number of electron 560.0000248 magnetization
augmentation part 41.6827951 magnetization
Broyden mixing:
rms(total) = 0.25757E-01 rms(broyden)= 0.25749E-01
rms(prec ) = 0.29277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
5.4630 4.6051 2.6562 2.4358 1.3662 1.3662 0.6129 1.4434 1.4434 1.0936
1.0936 0.9080 0.9080 0.9907 0.8753 0.7386 0.7386 0.6667 0.5640 0.3049
0.3961 0.1352 0.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78058.69480502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96107325
PAW double counting = 82411.68008739 -82015.12406646
entropy T*S EENTRO = 0.04920673
eigenvalues EBANDS = -5196.78639671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39959017 eV
energy without entropy = -846.44879689 energy(sigma->0) = -846.41599241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.4584654E-06 (-0.1708916E-04)
number of electron 560.0000248 magnetization
augmentation part 41.6827942 magnetization
Broyden mixing:
rms(total) = 0.24647E-01 rms(broyden)= 0.24646E-01
rms(prec ) = 0.28195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
5.5679 4.6473 2.6884 2.4174 1.3499 1.3499 0.6129 1.4649 1.4649 1.0999
1.0999 1.0101 0.9043 0.9043 0.8193 0.7571 0.7571 0.6681 0.5676 0.3049
0.3955 0.3446 0.3446 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78058.78009181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96168425
PAW double counting = 82413.10042513 -82016.54414179
entropy T*S EENTRO = 0.04885490
eigenvalues EBANDS = -5196.70163104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39958971 eV
energy without entropy = -846.44844461 energy(sigma->0) = -846.41587467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.9524778E-04 (-0.5931860E-05)
number of electron 560.0000248 magnetization
augmentation part 41.6827112 magnetization
Broyden mixing:
rms(total) = 0.26929E-01 rms(broyden)= 0.26928E-01
rms(prec ) = 0.30699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
5.5727 4.7510 2.7029 2.4048 0.6129 1.3176 1.3176 1.4520 1.4520 0.7759
0.7759 1.1085 1.1085 1.0514 0.9026 0.9026 0.7566 0.7566 0.8181 0.6681
0.5770 0.3049 0.3963 0.2692 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78058.88712208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96077898
PAW double counting = 82413.65334670 -82017.09633522
entropy T*S EENTRO = 0.05056464
eigenvalues EBANDS = -5196.59603814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39949446 eV
energy without entropy = -846.45005910 energy(sigma->0) = -846.41634934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2872364E-03 (-0.2680329E-04)
number of electron 560.0000248 magnetization
augmentation part 41.6825168 magnetization
Broyden mixing:
rms(total) = 0.35127E-01 rms(broyden)= 0.35120E-01
rms(prec ) = 0.39740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
5.5870 4.6388 2.7084 2.3935 1.2771 1.2771 1.4626 1.4626 0.6129 0.7443
0.7555 0.7555 1.1220 1.1220 1.0742 0.8963 0.8963 0.8257 0.7524 0.7524
0.6691 0.5752 0.3049 0.4015 0.3166 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78058.75207829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95985289
PAW double counting = 82415.01876184 -82018.46072514
entropy T*S EENTRO = 0.05529598
eigenvalues EBANDS = -5196.73562517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39920722 eV
energy without entropy = -846.45450321 energy(sigma->0) = -846.41763922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.8858838E-04 (-0.1276730E-04)
number of electron 560.0000248 magnetization
augmentation part 41.6825241 magnetization
Broyden mixing:
rms(total) = 0.34857E-01 rms(broyden)= 0.34857E-01
rms(prec ) = 0.39487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
5.5783 4.7299 2.7087 2.3851 0.6129 1.2667 1.2667 1.4430 1.4430 0.7929
0.7929 1.1200 1.1200 1.1101 0.9016 0.9016 0.8162 0.7520 0.7520 0.6720
0.5169 0.5722 0.3049 0.4011 0.3138 0.3138 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78058.75089437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95990690
PAW double counting = 82415.01754667 -82018.45950805
entropy T*S EENTRO = 0.05532793
eigenvalues EBANDS = -5196.73680838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39911863 eV
energy without entropy = -846.45444657 energy(sigma->0) = -846.41756128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) : 0.3026442E-03 (-0.6788669E-06)
number of electron 560.0000248 magnetization
augmentation part 41.6824795 magnetization
Broyden mixing:
rms(total) = 0.37988E-01 rms(broyden)= 0.37987E-01
rms(prec ) = 0.43110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
5.8936 4.2364 2.7841 2.4008 1.4562 1.5575 1.5575 0.6129 1.2003 1.2003
1.2904 1.0668 1.0668 1.0477 1.0477 0.8720 0.8720 0.7446 0.7446 0.7870
0.6885 0.5804 0.5804 0.0222 0.3049 0.3892 0.3003 0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78058.70625732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95980575
PAW double counting = 82414.28864548 -82017.73020821
entropy T*S EENTRO = 0.05769809
eigenvalues EBANDS = -5196.78381044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39881599 eV
energy without entropy = -846.45651408 energy(sigma->0) = -846.41804869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.1608312E-02 ( 0.2979075E-04)
number of electron 560.0000248 magnetization
augmentation part 41.6824565 magnetization
Broyden mixing:
rms(total) = 0.27554E-01 rms(broyden)= 0.27531E-01
rms(prec ) = 0.30714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
6.9284 3.9936 3.0259 1.7064 2.4949 1.8836 1.8836 0.6129 1.2731 1.2731
1.5663 1.0532 1.0532 0.9542 0.9542 1.0615 0.9603 0.7081 0.7081 0.7044
0.7044 0.6722 0.6722 0.6147 0.0225 0.3049 0.3920 0.3072 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78059.29205491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95930080
PAW double counting = 82419.34525767 -82022.78870697
entropy T*S EENTRO = 0.04901567
eigenvalues EBANDS = -5196.18854722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40042430 eV
energy without entropy = -846.44943997 energy(sigma->0) = -846.41676286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) :-0.1853469E-02 ( 0.7832874E-05)
number of electron 560.0000248 magnetization
augmentation part 41.6822547 magnetization
Broyden mixing:
rms(total) = 0.17453E-01 rms(broyden)= 0.17401E-01
rms(prec ) = 0.19187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
7.1259 4.1008 3.1862 1.6846 2.4798 1.9434 1.7949 1.7949 0.6129 1.2791
1.2791 1.1117 1.1117 1.0052 1.0052 0.7352 0.7352 0.7865 0.7865 0.8131
0.8131 0.6503 0.6503 0.6363 0.6363 0.0225 0.3049 0.3917 0.3073 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78060.05652392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96112752
PAW double counting = 82425.65806852 -82029.10536126
entropy T*S EENTRO = 0.03994787
eigenvalues EBANDS = -5195.41484716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40227777 eV
energy without entropy = -846.44222564 energy(sigma->0) = -846.41559373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6451100E-03 (-0.6337027E-04)
number of electron 560.0000248 magnetization
augmentation part 41.6819822 magnetization
Broyden mixing:
rms(total) = 0.15560E-01 rms(broyden)= 0.15552E-01
rms(prec ) = 0.17242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
7.1135 4.0966 3.1915 2.4751 1.6884 1.9413 1.7820 1.7820 1.2830 1.2830
0.6129 1.1051 1.1051 1.0061 1.0061 0.7320 0.7320 0.8285 0.8285 0.7554
0.7554 0.6433 0.6433 0.6035 0.6035 0.0225 0.3916 0.3049 0.3093 0.3093
0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78060.30612049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96115945
PAW double counting = 82424.41601848 -82027.86442821
entropy T*S EENTRO = 0.03805957
eigenvalues EBANDS = -5195.16292236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40292288 eV
energy without entropy = -846.44098245 energy(sigma->0) = -846.41560941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1214592E-03 (-0.2341227E-04)
number of electron 560.0000248 magnetization
augmentation part 41.6818695 magnetization
Broyden mixing:
rms(total) = 0.17255E-01 rms(broyden)= 0.17254E-01
rms(prec ) = 0.18863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
7.1103 4.0932 3.1968 2.4768 1.6916 1.9331 1.7875 1.7875 1.2831 1.2831
0.6129 1.1061 1.1061 1.0058 1.0058 0.7312 0.7312 0.8311 0.8311 0.7518
0.7518 0.6450 0.6450 0.6047 0.6047 0.0225 0.2239 0.2239 0.3049 0.3917
0.3076 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78060.31690056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96098533
PAW double counting = 82423.96559045 -82027.41387031
entropy T*S EENTRO = 0.03770520
eigenvalues EBANDS = -5195.15186512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40304434 eV
energy without entropy = -846.44074954 energy(sigma->0) = -846.41561274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.2864836E-06 (-0.5603553E-06)
number of electron 560.0000248 magnetization
augmentation part 41.6818695 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46053.79813967
-Hartree energ DENC = -78060.31466239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96092236
PAW double counting = 82423.94231051 -82027.39061593
entropy T*S EENTRO = 0.03774207
eigenvalues EBANDS = -5195.15405133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40304405 eV
energy without entropy = -846.44078612 energy(sigma->0) = -846.41562474
--------------------------------------------------------------------------------------------------------
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 -90.1295 2 -90.2061 3 -89.9570 4 -90.0048 5 -89.8178
6 -90.2015 7 -90.0877 8 -90.0373 9 -90.1553 10 -89.7183
11 -89.9832 12 -90.2092 13 -90.1908 14 -89.9848 15 -90.2888
16 -90.1841 17 -90.8822 18 -90.0177 19 -90.1740 20 -90.1716
21 -90.1846 22 -90.0837 23 -90.0865 24 -90.4267 25 -90.0007
26 -90.3523 27 -90.1693 28 -91.0691 29 -90.5360 30 -90.2862
31 -90.2035 32 -75.5329 33 -76.0923 34 -76.0950 35 -75.6781
36 -76.5452 37 -75.8987 38 -76.0918 39 -75.5631 40 -76.0801
41 -76.0451 42 -76.0859 43 -75.4500 44 -76.0568 45 -76.0913
46 -76.0620 47 -76.3621 48 -75.5585 49 -75.7942 50 -76.0517
51 -75.8309 52 -76.5255 53 -76.0489 54 -76.1051 55 -75.9519
56 -76.0701 57 -76.0727 58 -76.0702 59 -76.1455 60 -75.9964
61 -75.9659 62 -76.3093 63 -75.5575 64 -76.3010 65 -76.0832
66 -76.6318 67 -76.5919 68 -76.2388 69 -76.0554 70 -76.3088
71 -76.0907 72 -76.0843 73 -76.0724 74 -76.2875 75 -76.1335
76 -76.4271 77 -76.1654 78 -76.0869 79 -75.5842 80 -75.9120
81 -76.0465 82 -76.3764 83 -76.5885 84 -76.0534 85 -76.0966
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.189 26.777 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.777 37.371 -0.003 -0.002 -0.001 -0.006 -0.003 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.197 0.004 0.073 -0.081 -0.004 -0.032
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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 57501.31660 57445.18737-68892.89443 0.74857 307.85004 -147.62733
Hartree 67595.63996 67218.28579-56757.28352 31.46393 302.66295 -41.49248
E(xc) -2611.14937 -2609.41589 -2610.83633 0.80135 -0.14791 -0.34399
Local ************************117760.61890 -9.16410 -612.93669 146.84684
n-local -803.48946 -795.54733 -779.14775 -9.48237 -0.69587 -4.12861
augment 337.10786 331.38187 328.83699 -0.31657 0.25207 3.11502
Kinetic 10558.84950 10467.20662 10425.42958 -6.82355 3.10237 46.85652
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5676366 -25.7970624 -41.6793617 7.2272661 0.0869613 3.2259603
in kB -11.2124600 -18.5801184 -30.0192117 5.2053780 0.0626331 2.3234709
external PRESSURE = -19.9372634 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.485E+02 -.668E+02 -.201E+03 -.507E+02 0.701E+02 0.207E+03 0.236E+01 -.357E+01 -.666E+01 0.680E-02 -.632E-02 -.807E-02
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-.932E+02 -.779E+02 0.526E+02 -.142E-13 -.156E-12 -.182E-11 0.933E+02 0.781E+02 -.577E+02 -.333E-01 -.209E+00 0.518E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.008873 0.119253 0.218072
3.59852 1.21201 7.19910 -0.077782 -0.057747 0.064046
2.95036 0.87343 14.28294 -0.004653 0.012229 -0.464801
0.93550 3.87752 3.50982 -0.006303 -0.035058 0.088468
0.86725 3.72603 10.84013 -0.193621 0.368105 -0.551605
3.38170 3.61775 5.35951 -0.004500 0.014675 0.040216
3.33134 3.39676 12.57010 -0.184926 -0.217368 0.085642
1.21249 6.15458 8.95201 -0.109666 -0.229889 0.322296
3.65594 6.08705 7.18763 -0.021539 0.008710 0.169338
3.09132 5.79712 14.38179 -0.141951 0.108629 -0.206806
1.06302 8.73520 3.43736 -0.005416 0.006398 0.081480
0.81718 8.54004 10.86348 0.208178 -0.081409 0.023728
3.46113 8.49872 5.35635 -0.011915 -0.035742 0.035846
3.31909 8.20321 12.62031 0.163927 0.007034 0.158801
6.04509 1.69179 9.06343 0.030134 -0.041535 -0.097759
8.42924 0.96791 7.22369 0.088274 -0.017703 0.027377
7.88655 1.21069 14.47080 0.182613 0.044361 0.068074
5.77098 3.59982 3.48316 0.046278 -0.010991 0.112377
5.80366 4.14238 10.80307 -0.252254 0.832601 -0.153035
8.20936 3.39079 5.37960 0.031364 0.031768 0.042697
8.12309 3.44660 12.56068 0.048931 -0.027440 -0.039059
6.11699 6.61877 9.02632 -0.067190 -0.063106 0.219512
8.49158 5.89577 7.15046 0.059031 0.035898 0.140730
7.92546 6.42719 15.31830 -0.340700 -0.122839 0.177987
5.84218 8.47711 3.46119 0.039637 0.007997 0.120679
5.70641 9.01642 10.85556 0.301301 -0.674802 0.644085
8.30775 8.28976 5.30811 0.001920 0.009416 0.018792
8.13751 8.33354 12.78498 0.145576 0.257764 -0.106437
9.38419 3.79181 15.24883 -0.030555 -0.231784 -0.010480
5.25236 2.19692 15.28351 -0.010052 0.229390 0.146605
5.78247 4.92139 16.84639 0.433773 -0.265758 -0.219317
0.65333 0.17188 2.42458 0.000201 -0.003021 -0.007313
0.74994 0.30361 10.27605 -0.117311 0.020768 -0.139062
2.89341 2.36961 6.29161 0.003301 0.040674 -0.028536
2.95222 1.82826 12.94245 0.061817 -0.016456 0.071713
1.46045 2.64167 2.52413 0.011538 0.033136 -0.034563
1.47769 2.71859 9.72552 -0.025909 -0.205478 -0.175994
4.03057 4.79419 6.27937 0.017996 -0.104590 -0.068004
3.43964 4.29153 13.92687 0.000053 0.008246 0.111002
4.48867 3.03385 4.31613 0.051445 -0.015203 -0.050262
4.32554 3.67707 11.26406 -0.354091 -0.650348 1.112371
2.12600 4.26732 4.55778 -0.065810 0.020275 -0.043952
1.88614 3.95997 12.04046 0.033285 0.054744 -0.016869
2.56083 0.70821 8.35057 0.063042 -0.008771 -0.083701
1.46467 0.71239 14.93070 -0.017888 -0.002235 0.078545
0.09234 1.43359 7.87808 -0.070306 0.014101 -0.099528
8.74292 2.25209 15.42603 -0.043618 0.098096 -0.049581
0.45069 5.09392 2.57366 0.002820 0.005353 -0.007183
0.64666 5.15975 10.10701 -0.250713 0.195537 -0.477884
2.96019 7.25541 6.28748 -0.015003 0.079723 -0.070891
3.63803 6.70912 13.13933 -0.084994 -0.001968 0.029017
1.57142 7.45479 2.50207 0.007654 -0.013454 -0.029767
1.35941 7.60751 9.65855 -0.015803 0.110343 0.010299
4.06550 9.69238 6.28906 0.020579 -0.061039 -0.041967
3.64718 9.21193 13.85659 -0.055625 -0.090443 0.036534
4.59993 7.91068 4.35144 0.042556 0.007027 -0.034493
4.24174 8.50351 11.33393 0.373859 0.211364 -0.478894
2.23129 9.13437 4.50555 -0.050574 0.020303 -0.037910
1.77430 8.44685 12.17947 -0.142885 0.052659 -0.079014
2.65578 5.64968 8.40041 0.083072 0.029338 -0.128892
0.23574 6.28246 7.66394 -0.040383 0.061802 -0.129896
8.98686 5.26861 15.90564 0.181553 0.032855 -0.017336
5.39286 9.64919 2.45196 0.015151 -0.009087 -0.024048
5.56414 0.80571 10.34677 0.100402 -0.033164 0.190829
7.92117 1.92295 6.01240 -0.028830 0.055161 -0.021138
7.61279 1.96134 13.03576 -0.037905 0.029262 -0.032317
6.29447 2.33133 2.54012 -0.010490 0.015309 -0.032198
6.37552 3.18754 9.61375 0.073731 -0.085665 0.132011
8.52188 4.35878 6.64657 -0.012373 -0.118475 -0.101425
8.94689 4.18311 13.72766 -0.013251 0.084064 0.068667
9.45771 3.23266 4.35854 0.085639 -0.018939 -0.061052
9.17844 3.20512 11.41567 1.032535 -0.335864 -1.763599
6.93539 3.97313 4.56129 -0.076455 0.014619 -0.049433
6.83880 4.26228 12.05371 0.005879 0.006195 -0.014330
7.34988 0.97375 8.43341 -0.066390 0.018649 0.016687
6.47594 1.06575 15.30734 0.128747 -0.265806 0.010534
4.90850 1.83569 7.92020 0.038278 0.006450 0.021619
3.82006 1.47511 15.52701 -0.073200 -0.010330 0.181360
5.35614 4.78866 2.48025 -0.002108 0.015611 -0.048745
5.68422 5.66589 10.26642 -0.185496 0.084511 -0.392836
8.00619 6.80270 5.89388 -0.031586 0.066758 -0.057483
8.03823 7.00584 13.76390 0.067171 -0.052688 -0.119402
6.33458 7.19421 2.52223 0.009716 0.006408 -0.034600
6.27448 8.11851 9.63065 -0.001382 0.093488 -0.113019
8.62408 9.22829 6.60010 0.006075 -0.059653 -0.049886
8.57356 9.53741 13.93797 -0.038651 -0.028759 -0.027844
9.55504 8.15649 4.28762 0.091439 -0.016428 -0.045795
9.08290 8.09782 11.38952 -1.049271 0.252111 2.140476
7.03777 8.88650 4.49301 -0.091412 0.041934 -0.067693
6.71005 8.84435 12.16849 -0.063530 -0.013477 -0.069942
7.51958 6.08489 8.43223 0.000280 -0.014317 -0.070282
6.47006 5.72079 15.55521 -0.075377 0.050500 0.109253
5.02470 6.66391 7.83341 -0.030714 0.016602 -0.108707
3.95381 5.92254 15.76354 -0.225645 0.328902 0.606996
5.35829 3.40564 16.34295 0.006598 0.259333 0.093408
5.27329 2.69610 13.71279 -0.074423 0.122902 -0.099261
8.14030 7.64871 16.39458 0.094506 0.028029 0.042669
1.16874 3.58961 15.75980 0.016880 0.054539 0.018886
1.56222 6.33191 14.64059 0.141530 -0.065143 -0.005550
7.01539 4.53731 17.91676 0.070706 -0.061291 0.042789
4.76546 5.69250 17.92864 0.084492 0.004817 0.381507
0.96103 1.11568 2.52083 -0.001726 -0.030798 -0.004776
1.90207 2.92574 1.70741 0.003010 -0.018542 0.018123
0.89076 5.98822 2.57460 0.003287 -0.006454 0.003219
2.00258 7.70348 1.66802 -0.004240 -0.011667 0.034060
5.72800 0.84158 2.53904 0.002551 -0.021416 -0.018642
6.67070 2.59686 1.68494 0.001432 -0.013322 0.020274
5.73064 5.71084 2.54542 0.012141 0.006750 0.002756
6.72419 7.44694 1.66909 0.006482 -0.017902 0.029966
5.95798 2.23960 13.17689 0.035245 0.005941 -0.034806
0.79052 0.15504 14.49916 -0.083155 -0.027401 -0.017747
7.50793 8.38258 16.31407 0.041367 0.066308 0.050437
1.43544 2.64635 15.78873 -0.004128 0.040947 -0.009265
1.09076 5.99737 15.42714 -0.012258 0.016232 -0.023988
7.77434 5.13998 17.95844 0.093433 0.012794 -0.058388
5.13720 5.69094 18.83431 -0.026226 -0.105627 -0.338284
3.62877 6.38111 16.57540 0.138620 -0.267304 -0.575577
-----------------------------------------------------------------------------------
total drift: 0.003860 -0.014992 0.021855
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4030440545 eV
energy without entropy= -846.4407861214 energy(sigma->0) = -846.41562474
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.477 2.018
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.990 0.505 2.125
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.039
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.618 0.939 0.464 2.021
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.980 0.518 2.116
28 0.597 0.883 0.424 1.904
29 0.622 0.955 0.473 2.050
30 0.624 0.976 0.499 2.099
31 0.607 0.911 0.444 1.961
32 1.239 2.975 0.009 4.223
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.971 0.006 4.211
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.237 3.007 0.006 4.250
40 1.235 2.991 0.006 4.231
41 1.234 2.980 0.005 4.219
42 1.234 2.992 0.005 4.231
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.237 2.958 0.006 4.200
48 1.239 2.974 0.009 4.222
49 1.232 2.999 0.005 4.236
50 1.235 2.988 0.006 4.228
51 1.238 2.990 0.006 4.235
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.240 2.984 0.007 4.231
56 1.235 2.992 0.006 4.232
57 1.232 3.006 0.005 4.243
58 1.234 2.993 0.005 4.232
59 1.234 2.997 0.005 4.236
60 1.236 2.989 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.240 2.955 0.006 4.201
63 1.239 2.973 0.009 4.221
64 1.235 2.992 0.006 4.233
65 1.234 2.998 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.974 0.010 4.222
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.241
72 1.232 3.022 0.006 4.260
73 1.232 2.997 0.005 4.234
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.239 2.958 0.006 4.204
77 1.231 3.005 0.005 4.241
78 1.242 2.978 0.007 4.228
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.240
81 1.235 2.995 0.006 4.236
82 1.228 2.968 0.004 4.200
83 1.238 2.973 0.010 4.221
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.237
86 1.233 2.945 0.005 4.182
87 1.229 3.010 0.004 4.244
88 1.238 2.951 0.005 4.194
89 1.233 2.996 0.005 4.234
90 1.229 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.238 2.969 0.006 4.214
93 1.231 3.007 0.005 4.243
94 1.240 2.980 0.009 4.229
95 1.227 2.995 0.004 4.226
96 1.246 2.981 0.011 4.238
97 1.244 2.953 0.011 4.208
98 1.245 2.956 0.011 4.213
99 1.244 2.958 0.010 4.212
100 1.244 2.945 0.010 4.199
101 1.247 2.942 0.011 4.200
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.155
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 0.157
115 0.154 0.006 0.000 0.160
116 0.152 0.006 0.000 0.158
117 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 108.11 239.29 16.10 363.50
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1134.666
User time (sec): 888.922
System time (sec): 245.744
Elapsed time (sec): 1135.189
Maximum memory used (kb): 952168.
Average memory used (kb): N/A
Minor page faults: 365063
Major page faults: 0
Voluntary context switches: 28011