./iterations/neb0_image07_iter22_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 02:46:04
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 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.351 0.538- 39 1.64 43 1.64 35 1.66 41 1.69
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 0.320 0.598 0.616- 39 1.61 51 1.62 99 1.62 94 1.66
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 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.839 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 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 0.353 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 0.811 0.655 0.652- 92 1.65 97 1.66 82 1.68 62 1.70
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 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.543 0.221 0.653- 95 1.63 78 1.64 96 1.66 76 1.71
31 0.589 0.509 0.720- 100 1.65 101 1.66 95 1.68 92 1.70
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.188 0.553- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.357 0.443 0.597- 10 1.61 7 1.64
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.69
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.688 0.563- 14 1.61 10 1.62
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 0.944 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.62 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.928 0.542 0.678- 29 1.67 24 1.70
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 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 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.71
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.64 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.830 0.718 0.586- 28 1.66 24 1.68
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 0.886 0.979 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
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 0.661 0.578 0.660- 24 1.65 31 1.70
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.617 0.677- 117 1.00 10 1.66
95 0.557 0.349 0.697- 30 1.63 31 1.68
96 0.542 0.272 0.585- 110 0.99 30 1.66
97 0.831 0.781 0.699- 112 0.97 24 1.66
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.163 0.648 0.625- 114 0.97 10 1.62
100 0.712 0.466 0.764- 115 0.96 31 1.65
101 0.493 0.592 0.767- 116 0.98 31 1.66
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 0.614 0.230 0.561- 96 0.99
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.113 0.615 0.658- 99 0.97
115 0.794 0.520 0.768- 100 0.96
116 0.520 0.587 0.807- 101 0.98
117 0.372 0.667 0.712- 94 1.00
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
0.303363330 0.088738190 0.608931530
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342828370 0.350574530 0.538150500
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319993400 0.597677800 0.615828110
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341935550 0.839481000 0.539103330
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813144560 0.121986360 0.616803730
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833765070 0.353449800 0.536178380
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811438840 0.654748580 0.652327150
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836967560 0.856208540 0.545077370
0.964300410 0.387861360 0.650791100
0.543311660 0.221342030 0.652557960
0.588863620 0.509385270 0.719568300
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304095370 0.188255930 0.552599180
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356518320 0.442820160 0.596616020
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194573360 0.406750850 0.514093100
0.262802610 0.072679470 0.356440280
0.150919630 0.072857010 0.637230500
0.009476160 0.147120430 0.336272340
0.896392940 0.231008910 0.658060020
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376459710 0.688419840 0.562761980
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373806470 0.943570460 0.591706910
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.183077810 0.865828960 0.519631800
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.927750990 0.541510670 0.678370310
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782956220 0.200136060 0.555909650
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918375670 0.429220480 0.586037470
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701930080 0.436594250 0.514411200
0.754273190 0.099930330 0.359976310
0.667222360 0.097778210 0.651297670
0.503729170 0.188385610 0.338070050
0.394080670 0.147946780 0.662733200
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.830354390 0.718071580 0.586125750
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885936450 0.978649730 0.593514560
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689327080 0.907789570 0.519157760
0.771688900 0.624455430 0.359925960
0.661372930 0.577928840 0.659961410
0.515654500 0.683876040 0.334365410
0.401598370 0.616944660 0.677326690
0.556788870 0.348988660 0.696878690
0.542338560 0.272080810 0.584701960
0.830723200 0.780679400 0.699084100
0.121132310 0.365665070 0.672655380
0.162601990 0.647645900 0.624624780
0.712415720 0.466453290 0.764033420
0.493084750 0.592309290 0.767210620
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
0.614439520 0.229565150 0.561096900
0.081320880 0.015872990 0.618804400
0.768697750 0.858480600 0.695100270
0.147663410 0.268620360 0.673995460
0.113487160 0.615075080 0.658128130
0.794136230 0.519861650 0.768365380
0.520352100 0.586870400 0.807211680
0.371615570 0.667391520 0.712274800
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
0.30336333 0.08873819 0.60893153
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34282837 0.35057453 0.53815050
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31999340 0.59767780 0.61582811
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34193555 0.83948100 0.53910333
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81314456 0.12198636 0.61680373
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83376507 0.35344980 0.53617838
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81143884 0.65474858 0.65232715
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83696756 0.85620854 0.54507737
0.96430041 0.38786136 0.65079110
0.54331166 0.22134203 0.65255796
0.58886362 0.50938527 0.71956830
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30409537 0.18825593 0.55259918
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35651832 0.44282016 0.59661602
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19457336 0.40675085 0.51409310
0.26280261 0.07267947 0.35644028
0.15091963 0.07285701 0.63723050
0.00947616 0.14712043 0.33627234
0.89639294 0.23100891 0.65806002
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37645971 0.68841984 0.56276198
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37380647 0.94357046 0.59170691
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18307781 0.86582896 0.51963180
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92775099 0.54151067 0.67837031
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78295622 0.20013606 0.55590965
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91837567 0.42922048 0.58603747
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70193008 0.43659425 0.51441120
0.75427319 0.09993033 0.35997631
0.66722236 0.09777821 0.65129767
0.50372917 0.18838561 0.33807005
0.39408067 0.14794678 0.66273320
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.83035439 0.71807158 0.58612575
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88593645 0.97864973 0.59351456
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68932708 0.90778957 0.51915776
0.77168890 0.62445543 0.35992596
0.66137293 0.57792884 0.65996141
0.51565450 0.68387604 0.33436541
0.40159837 0.61694466 0.67732669
0.55678887 0.34898866 0.69687869
0.54233856 0.27208081 0.58470196
0.83072320 0.78067940 0.69908410
0.12113231 0.36566507 0.67265538
0.16260199 0.64764590 0.62462478
0.71241572 0.46645329 0.76403342
0.49308475 0.59230929 0.76721062
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
0.61443952 0.22956515 0.56109690
0.08132088 0.01587299 0.61880440
0.76869775 0.85848060 0.69510027
0.14766341 0.26862036 0.67399546
0.11348716 0.61507508 0.65812813
0.79413623 0.51986165 0.76836538
0.52035210 0.58687040 0.80721168
0.37161557 0.66739152 0.71227480
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95606936 0.86469332 14.26585303
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34062934 3.41611040 12.60761771
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11811809 5.82396374 14.42742390
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.33192942 8.18017150 12.62994030
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92354080 1.18867413 14.45028041
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12447365 3.44412796 12.56141551
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90691972 6.38007968 15.28251173
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15567973 8.34317000 12.76989820
9.39645177 3.77944521 15.24652564
5.29420267 2.15682757 15.28791907
5.73807555 4.96361307 16.85781587
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96320260 1.83442602 12.94611676
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47402860 4.31498134 13.97732920
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89598508 3.96351044 12.04400864
2.56083273 0.70821201 8.35056882
1.47060917 0.70994202 14.92883224
0.09233874 1.43358855 7.87808077
8.73473965 2.25102474 15.41681957
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66834388 6.70818322 13.18420758
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64248986 9.19445250 13.86232014
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78396877 8.43691445 12.17376753
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.04030253 5.27665325 15.89264254
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62937595 1.95018981 13.02367339
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94894641 4.18246171 13.72949832
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83983132 4.25431408 12.05146098
7.34987933 0.97375311 8.43340980
6.50162819 0.95278217 15.25839340
4.90849823 1.83568967 7.92019695
3.84004815 1.44164077 15.52630133
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.09123889 6.99711926 13.73156651
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63284827 9.53627614 13.90466919
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71702365 8.84579206 12.16266187
7.51958358 6.08489354 8.43223021
6.44462947 5.63152355 15.46136473
5.02470246 6.66390697 7.83340583
3.91330303 6.01170619 15.86819295
5.42552892 3.40065718 16.32625095
5.28472048 2.65124248 13.69821041
8.09483269 7.60718989 16.37791859
1.18035199 3.56315745 15.75875499
1.58444582 6.31086890 14.63350947
6.94200675 4.54527012 17.89953047
4.80477559 5.77165126 17.97396490
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
5.98729530 2.23695628 13.14519862
0.79241668 0.15467149 14.49715147
7.49043686 8.36530968 16.28458669
1.43887952 2.61752275 15.79014996
1.10585520 5.99348840 15.41841523
7.73831755 5.06569827 18.00101825
5.07047738 5.71865298 18.91109693
3.62114103 6.50327654 16.68694609
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4233177E+04 (-0.2385665E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -76147.77761621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65448560
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00396026
eigenvalues EBANDS = -1923.98983868
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.17673102 eV
energy without entropy = 4233.18069128 energy(sigma->0) = 4233.17805110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4658374E+04 (-0.4560744E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -76147.77761621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65448560
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01659728
eigenvalues EBANDS = -6582.38413349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.19700624 eV
energy without entropy = -425.21360352 energy(sigma->0) = -425.20253867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5169512E+03 (-0.5146778E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -76147.77761621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65448560
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07722099
eigenvalues EBANDS = -7099.39595677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.14820582 eV
energy without entropy = -942.22542681 energy(sigma->0) = -942.17394615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1241698E+02 (-0.1236938E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -76147.77761621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65448560
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08209280
eigenvalues EBANDS = -7111.81780432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.56518155 eV
energy without entropy = -954.64727436 energy(sigma->0) = -954.59254582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4096211E+00 (-0.4090436E+00)
number of electron 560.0000418 magnetization
augmentation part 51.8831231 magnetization
Broyden mixing:
rms(total) = 0.80999E+01 rms(broyden)= 0.80943E+01
rms(prec ) = 0.84127E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -76147.77761621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65448560
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08115889
eigenvalues EBANDS = -7112.22649154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.97480269 eV
energy without entropy = -955.05596158 energy(sigma->0) = -955.00185565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080022E+03 (-0.4705764E+02)
number of electron 560.0000355 magnetization
augmentation part 42.2379605 magnetization
Broyden mixing:
rms(total) = 0.37482E+01 rms(broyden)= 0.37459E+01
rms(prec ) = 0.37819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
1.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -77472.08719874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.40667521
PAW double counting = 45763.07794832 -45366.39629572
entropy T*S EENTRO = 0.11603217
eigenvalues EBANDS = -5740.04064250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97256610 eV
energy without entropy = -847.08859827 energy(sigma->0) = -847.01124349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4806697E+00 (-0.1488724E+01)
number of electron 560.0000354 magnetization
augmentation part 41.5537487 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.14904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.2771 1.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -77689.15761349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.42306534
PAW double counting = 65158.12601485 -64761.10528651
entropy T*S EENTRO = 0.02312058
eigenvalues EBANDS = -5533.75211228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49189636 eV
energy without entropy = -846.51501694 energy(sigma->0) = -846.49960322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3585079E+00 (-0.1059559E+00)
number of electron 560.0000355 magnetization
augmentation part 41.7631897 magnetization
Broyden mixing:
rms(total) = 0.59843E+00 rms(broyden)= 0.59841E+00
rms(prec ) = 0.61675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0877 1.0877 2.4973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -77796.13368982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.38912833
PAW double counting = 75152.06367009 -74755.05686036
entropy T*S EENTRO = 0.02220372
eigenvalues EBANDS = -5430.36875560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13338848 eV
energy without entropy = -846.15559220 energy(sigma->0) = -846.14078972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.8704529E-01 (-0.4999473E-01)
number of electron 560.0000356 magnetization
augmentation part 41.6965161 magnetization
Broyden mixing:
rms(total) = 0.13240E+00 rms(broyden)= 0.13210E+00
rms(prec ) = 0.15307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
2.4974 1.1388 1.1388 0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -77933.12564729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23247250
PAW double counting = 82903.86268048 -82507.41383628
entropy T*S EENTRO = 0.06811296
eigenvalues EBANDS = -5298.62104071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04634319 eV
energy without entropy = -846.11445615 energy(sigma->0) = -846.06904751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3921
total energy-change (2. order) :-0.9136253E-02 (-0.1114689E-01)
number of electron 560.0000353 magnetization
augmentation part 41.6695868 magnetization
Broyden mixing:
rms(total) = 0.14704E+00 rms(broyden)= 0.14638E+00
rms(prec ) = 0.16242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
2.4995 1.3553 1.0126 1.0126 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -77956.52258917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60297373
PAW double counting = 82563.20880617 -82166.74678285
entropy T*S EENTRO = 0.09086960
eigenvalues EBANDS = -5275.63967207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05547944 eV
energy without entropy = -846.14634904 energy(sigma->0) = -846.08576931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.3164583E-01 (-0.5252389E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6626892 magnetization
Broyden mixing:
rms(total) = 0.13310E+00 rms(broyden)= 0.13280E+00
rms(prec ) = 0.15248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
2.5200 1.3976 1.0100 1.0100 0.3911 0.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -77965.26202072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.76836391
PAW double counting = 82363.64458198 -81967.15004717
entropy T*S EENTRO = 0.10562505
eigenvalues EBANDS = -5267.08125180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02383361 eV
energy without entropy = -846.12945866 energy(sigma->0) = -846.05904196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.1149671E-01 (-0.9633763E-02)
number of electron 560.0000353 magnetization
augmentation part 41.6618059 magnetization
Broyden mixing:
rms(total) = 0.10090E+00 rms(broyden)= 0.10035E+00
rms(prec ) = 0.11744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
2.5485 1.6330 1.0115 1.0115 0.6274 0.6274 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -77972.68434789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84323096
PAW double counting = 82328.02816775 -81931.51868522
entropy T*S EENTRO = 0.10462479
eigenvalues EBANDS = -5259.73624245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01233691 eV
energy without entropy = -846.11696169 energy(sigma->0) = -846.04721183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.2579731E-02 (-0.3804854E-02)
number of electron 560.0000356 magnetization
augmentation part 41.6639943 magnetization
Broyden mixing:
rms(total) = 0.12695E+00 rms(broyden)= 0.12604E+00
rms(prec ) = 0.14963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
2.5969 1.8703 1.0261 1.0261 0.9679 0.4486 0.4486 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -77986.09339248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.98729581
PAW double counting = 82154.82090263 -81758.25670208
entropy T*S EENTRO = 0.10014853
eigenvalues EBANDS = -5246.51892473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00975717 eV
energy without entropy = -846.10990570 energy(sigma->0) = -846.04314002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.1500965E-01 (-0.1097030E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6679632 magnetization
Broyden mixing:
rms(total) = 0.55563E-01 rms(broyden)= 0.54178E-01
rms(prec ) = 0.66183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0565
2.5878 2.1748 1.0378 1.0378 0.7995 0.7995 0.4153 0.4153 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -77999.09874069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06938207
PAW double counting = 82035.22943284 -81638.62012366
entropy T*S EENTRO = 0.11626439
eigenvalues EBANDS = -5233.64187762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99474752 eV
energy without entropy = -846.11101191 energy(sigma->0) = -846.03350232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.6324513E-03 (-0.1292227E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6682135 magnetization
Broyden mixing:
rms(total) = 0.47091E-01 rms(broyden)= 0.47022E-01
rms(prec ) = 0.56827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0475
2.5655 2.4413 1.0602 1.0602 0.8575 0.8575 0.5947 0.3983 0.3983 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78009.98518931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12599277
PAW double counting = 81916.20056861 -81519.56545826
entropy T*S EENTRO = 0.11999463
eigenvalues EBANDS = -5222.84093865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99411507 eV
energy without entropy = -846.11410970 energy(sigma->0) = -846.03411328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.2476199E-02 (-0.4693451E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6665255 magnetization
Broyden mixing:
rms(total) = 0.25682E-01 rms(broyden)= 0.25638E-01
rms(prec ) = 0.33303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0943
2.6455 2.5745 1.1417 1.1417 1.1077 1.1077 0.7531 0.4120 0.4120 0.4998
0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78018.62064627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17342674
PAW double counting = 81859.05909890 -81462.40889131
entropy T*S EENTRO = 0.12151193
eigenvalues EBANDS = -5214.26705403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99163887 eV
energy without entropy = -846.11315080 energy(sigma->0) = -846.03214285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1042386E-02 (-0.2469298E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6663086 magnetization
Broyden mixing:
rms(total) = 0.16772E-01 rms(broyden)= 0.16740E-01
rms(prec ) = 0.22171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
2.9717 2.5762 1.9572 1.0775 1.0236 1.0236 0.7724 0.7724 0.4096 0.4096
0.5052 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78032.63578125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22855949
PAW double counting = 81857.33033949 -81460.66423809
entropy T*S EENTRO = 0.12515661
eigenvalues EBANDS = -5200.32763266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99268125 eV
energy without entropy = -846.11783786 energy(sigma->0) = -846.03440012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3093932E-02 (-0.5035638E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6669865 magnetization
Broyden mixing:
rms(total) = 0.17447E-01 rms(broyden)= 0.17253E-01
rms(prec ) = 0.21014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
3.4254 2.6000 2.1631 1.0540 1.0540 0.9855 0.9058 0.9058 0.4115 0.4115
0.5037 0.5037 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78043.36600590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26095981
PAW double counting = 81882.03281311 -81485.36262843
entropy T*S EENTRO = 0.12699800
eigenvalues EBANDS = -5189.63882693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99577519 eV
energy without entropy = -846.12277319 energy(sigma->0) = -846.03810785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2837686E-02 (-0.1542799E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6657807 magnetization
Broyden mixing:
rms(total) = 0.24687E-01 rms(broyden)= 0.24657E-01
rms(prec ) = 0.28442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
3.6411 2.6277 2.1786 1.1021 1.1021 1.0666 0.9499 0.9499 0.4102 0.4102
0.2413 0.5508 0.5508 0.5003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78049.62721304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28084967
PAW double counting = 81894.38292971 -81497.71468687
entropy T*S EENTRO = 0.12830849
eigenvalues EBANDS = -5183.39971600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99861287 eV
energy without entropy = -846.12692137 energy(sigma->0) = -846.04138237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.1553936E-02 (-0.8987322E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6653818 magnetization
Broyden mixing:
rms(total) = 0.63671E-02 rms(broyden)= 0.61011E-02
rms(prec ) = 0.79792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
3.7461 2.6414 2.3406 1.3710 1.0625 1.0625 0.8819 0.8819 0.8119 0.8119
0.4102 0.4102 0.5312 0.5312 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78053.11028029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28704410
PAW double counting = 81903.39816424 -81506.73129685
entropy T*S EENTRO = 0.12991633
eigenvalues EBANDS = -5179.92462948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00016681 eV
energy without entropy = -846.13008314 energy(sigma->0) = -846.04347225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.1332489E-02 (-0.3627357E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6650173 magnetization
Broyden mixing:
rms(total) = 0.40562E-02 rms(broyden)= 0.40311E-02
rms(prec ) = 0.54019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
4.2225 2.5240 2.5240 1.4375 1.0898 1.0898 1.0016 1.0016 0.8439 0.8439
0.4102 0.4102 0.2413 0.5587 0.5587 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78054.36476216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28695747
PAW double counting = 81912.59558702 -81515.93035627
entropy T*S EENTRO = 0.12960637
eigenvalues EBANDS = -5178.66944688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00149930 eV
energy without entropy = -846.13110567 energy(sigma->0) = -846.04470142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1475097E-02 (-0.2186207E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6654413 magnetization
Broyden mixing:
rms(total) = 0.54196E-02 rms(broyden)= 0.54059E-02
rms(prec ) = 0.65250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
5.2739 2.6379 2.3819 2.0398 1.1574 1.0684 1.0684 0.9044 0.9044 0.8300
0.8300 0.4102 0.4102 0.2413 0.5871 0.5871 0.5177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78057.00775488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29036137
PAW double counting = 81918.41230417 -81521.74553044
entropy T*S EENTRO = 0.13051390
eigenvalues EBANDS = -5176.03378367
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00297440 eV
energy without entropy = -846.13348829 energy(sigma->0) = -846.04647903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1000015E-02 (-0.8206009E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6653435 magnetization
Broyden mixing:
rms(total) = 0.47884E-02 rms(broyden)= 0.47870E-02
rms(prec ) = 0.56716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
6.3289 2.6157 2.2704 2.2704 1.4384 1.0508 1.0508 1.0387 1.0387 0.8348
0.7853 0.7853 0.4102 0.4102 0.2413 0.5836 0.5836 0.5142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78058.62718090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29261830
PAW double counting = 81918.16990994 -81521.50356067
entropy T*S EENTRO = 0.13106622
eigenvalues EBANDS = -5174.41774245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00397441 eV
energy without entropy = -846.13504063 energy(sigma->0) = -846.04766315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.5245179E-03 (-0.1104822E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6651085 magnetization
Broyden mixing:
rms(total) = 0.13398E-02 rms(broyden)= 0.12830E-02
rms(prec ) = 0.15887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
6.5715 2.5621 2.2910 2.2910 1.8698 1.1113 1.1113 1.0575 1.0575 0.8977
0.8977 0.4102 0.4102 0.7339 0.7339 0.2413 0.5789 0.5789 0.5134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78059.68680641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29517753
PAW double counting = 81917.42248790 -81520.75654423
entropy T*S EENTRO = 0.13145121
eigenvalues EBANDS = -5173.36118008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00449893 eV
energy without entropy = -846.13595014 energy(sigma->0) = -846.04831600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.2309536E-03 (-0.6162865E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6653158 magnetization
Broyden mixing:
rms(total) = 0.34817E-02 rms(broyden)= 0.34745E-02
rms(prec ) = 0.41802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
7.0406 3.0755 2.5851 2.0508 2.0508 1.1225 1.1225 1.0855 1.0855 0.9977
0.9977 0.7479 0.7479 0.4102 0.4102 0.2413 0.7039 0.5810 0.5810 0.5145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78059.92209204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29342032
PAW double counting = 81917.45317770 -81520.78663467
entropy T*S EENTRO = 0.13190205
eigenvalues EBANDS = -5173.12541840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00472988 eV
energy without entropy = -846.13663193 energy(sigma->0) = -846.04869723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1443443E-03 (-0.7500304E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6652735 magnetization
Broyden mixing:
rms(total) = 0.24094E-02 rms(broyden)= 0.23671E-02
rms(prec ) = 0.27169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4183
7.4222 3.1412 2.5789 2.2347 2.2347 1.2340 1.2340 1.1075 1.1075 0.9297
0.9297 0.8179 0.8179 0.4102 0.4102 0.2413 0.6786 0.5689 0.5689 0.5209
0.5946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78059.88590078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29183539
PAW double counting = 81919.97488377 -81523.30899904
entropy T*S EENTRO = 0.13163150
eigenvalues EBANDS = -5173.15924022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00487423 eV
energy without entropy = -846.13650573 energy(sigma->0) = -846.04875139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.3953891E-04 (-0.2462348E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6652299 magnetization
Broyden mixing:
rms(total) = 0.21610E-02 rms(broyden)= 0.21593E-02
rms(prec ) = 0.24487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
7.8940 3.3019 2.6046 2.5254 2.5254 1.2863 1.2863 1.0937 1.0937 0.9185
0.9185 0.8983 0.8983 0.4102 0.4102 0.2413 0.6564 0.6564 0.6765 0.5167
0.5887 0.5887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78060.01653181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29297306
PAW double counting = 81920.36511204 -81523.69946546
entropy T*S EENTRO = 0.13186476
eigenvalues EBANDS = -5173.02978150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00491377 eV
energy without entropy = -846.13677852 energy(sigma->0) = -846.04886868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3461122E-04 (-0.1089670E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6652092 magnetization
Broyden mixing:
rms(total) = 0.61658E-03 rms(broyden)= 0.60712E-03
rms(prec ) = 0.69354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
8.2375 3.8703 2.6532 2.3298 2.3298 1.3150 1.1641 1.1641 0.9784 0.9784
1.0625 1.0625 1.0046 0.4102 0.4102 0.2413 0.7078 0.7078 0.7586 0.6579
0.5821 0.5821 0.5170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78060.07755863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29339545
PAW double counting = 81918.86421998 -81522.19844645
entropy T*S EENTRO = 0.13220193
eigenvalues EBANDS = -5172.96967581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00494838 eV
energy without entropy = -846.13715031 energy(sigma->0) = -846.04901569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.1105881E-04 (-0.1379465E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6651997 magnetization
Broyden mixing:
rms(total) = 0.12239E-02 rms(broyden)= 0.12148E-02
rms(prec ) = 0.14427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
8.3320 3.9950 2.6492 2.3383 2.3383 1.1717 1.1717 0.9565 0.9565 1.2141
1.1253 1.1253 1.1289 0.4102 0.4102 0.2413 0.7122 0.7122 0.5818 0.5818
0.6470 0.6470 0.5173 0.5834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78060.08413350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29331099
PAW double counting = 81917.95302233 -81521.28721945
entropy T*S EENTRO = 0.13245200
eigenvalues EBANDS = -5172.96330695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00495944 eV
energy without entropy = -846.13741144 energy(sigma->0) = -846.04911010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7797425E-06 (-0.3518783E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6651997 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.23374416
-Hartree energ DENC = -78060.07091133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29332933
PAW double counting = 81917.94103636 -81521.27525537
entropy T*S EENTRO = 0.13247606
eigenvalues EBANDS = -5172.97655041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00496022 eV
energy without entropy = -846.13743628 energy(sigma->0) = -846.04911890
--------------------------------------------------------------------------------------------------------
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 -90.0307 2 -90.0472 3 -90.0999 4 -89.8620 5 -89.9170
6 -90.0429 7 -90.3491 8 -89.9795 9 -90.0027 10 -89.9260
11 -89.8626 12 -90.1885 13 -90.0414 14 -90.0953 15 -90.1601
16 -90.0063 17 -90.9500 18 -89.8659 19 -90.1125 20 -90.0105
21 -90.2348 22 -89.9554 23 -89.9341 24 -90.5500 25 -89.8674
26 -90.2943 27 -90.0215 28 -90.9972 29 -90.6395 30 -90.5252
31 -90.5384 32 -75.4163 33 -76.0453 34 -75.9213 35 -75.9933
36 -76.4175 37 -75.8631 38 -75.9173 39 -75.7830 40 -75.9232
41 -76.0019 42 -75.9460 43 -75.6660 44 -75.9055 45 -76.2186
46 -75.8758 47 -76.5401 48 -75.3977 49 -75.8669 50 -75.8775
51 -76.0590 52 -76.4069 53 -75.9930 54 -75.9350 55 -76.0816
56 -75.9311 57 -76.0800 58 -75.9427 59 -76.1312 60 -75.8746
61 -75.8443 62 -76.3532 63 -75.4052 64 -76.2125 65 -75.8825
66 -76.6952 67 -76.4502 68 -76.1375 69 -75.8838 70 -76.3942
71 -75.9422 72 -76.1429 73 -75.9370 74 -76.3039 75 -75.9518
76 -76.4697 77 -76.0003 78 -76.1050 79 -75.4036 80 -75.8237
81 -75.8644 82 -76.2923 83 -76.4568 84 -75.9353 85 -75.9115
86 -76.7215 87 -75.9522 88 -76.2818 89 -75.9493 90 -76.2041
91 -75.8877 92 -75.8439 93 -75.9022 94 -76.4310 95 -76.0552
96 -76.1988 97 -76.0724 98 -76.2022 99 -75.8386 100 -75.7731
101 -76.3788 102 -38.8994 103 -40.6539 104 -38.9131 105 -40.6361
106 -38.8820 107 -40.6795 108 -38.9009 109 -40.6885 110 -40.1451
111 -40.2037 112 -40.3291 113 -40.0574 114 -39.9862 115 -40.2798
116 -40.5026 117 -40.1467
E-fermi : -2.2430 XC(G=0): -6.1315 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1664 2.00000
2 -21.6438 2.00000
3 -21.5800 2.00000
4 -21.4863 2.00000
5 -21.4548 2.00000
6 -21.3898 2.00000
7 -21.3185 2.00000
8 -21.2881 2.00000
9 -21.2740 2.00000
10 -21.2591 2.00000
11 -21.2109 2.00000
12 -21.1943 2.00000
13 -21.1819 2.00000
14 -21.0685 2.00000
15 -21.0561 2.00000
16 -20.9589 2.00000
17 -20.8978 2.00000
18 -20.8701 2.00000
19 -20.8437 2.00000
20 -20.7539 2.00000
21 -20.7076 2.00000
22 -20.7016 2.00000
23 -20.6917 2.00000
24 -20.6476 2.00000
25 -20.5828 2.00000
26 -20.4595 2.00000
27 -20.4325 2.00000
28 -20.3856 2.00000
29 -20.3252 2.00000
30 -20.2941 2.00000
31 -20.2609 2.00000
32 -20.2502 2.00000
33 -20.2129 2.00000
34 -20.1741 2.00000
35 -20.1297 2.00000
36 -20.0983 2.00000
37 -20.0590 2.00000
38 -20.0559 2.00000
39 -20.0439 2.00000
40 -19.9925 2.00000
41 -19.9560 2.00000
42 -19.9399 2.00000
43 -19.8847 2.00000
44 -19.8611 2.00000
45 -19.8242 2.00000
46 -19.8085 2.00000
47 -19.7615 2.00000
48 -19.7332 2.00000
49 -19.7126 2.00000
50 -19.6945 2.00000
51 -19.6749 2.00000
52 -19.6657 2.00000
53 -19.6412 2.00000
54 -19.6223 2.00000
55 -19.6219 2.00000
56 -19.6048 2.00000
57 -19.6018 2.00000
58 -19.5894 2.00000
59 -19.5767 2.00000
60 -19.5750 2.00000
61 -19.5626 2.00000
62 -19.5556 2.00000
63 -19.5521 2.00000
64 -19.5278 2.00000
65 -19.5165 2.00000
66 -19.5076 2.00000
67 -19.4946 2.00000
68 -19.4889 2.00000
69 -19.4860 2.00000
70 -19.3898 2.00000
71 -11.4812 2.00000
72 -11.0581 2.00000
73 -10.9720 2.00000
74 -10.7355 2.00000
75 -10.7193 2.00000
76 -10.6974 2.00000
77 -10.6645 2.00000
78 -10.6236 2.00000
79 -10.5688 2.00000
80 -10.5451 2.00000
81 -10.3013 2.00000
82 -9.9520 2.00000
83 -9.9091 2.00000
84 -9.8940 2.00000
85 -9.8133 2.00000
86 -9.7326 2.00000
87 -9.7123 2.00000
88 -9.6835 2.00000
89 -9.6214 2.00000
90 -9.5782 2.00000
91 -9.4959 2.00000
92 -9.3689 2.00000
93 -9.0560 2.00000
94 -8.8809 2.00000
95 -8.8463 2.00000
96 -8.8322 2.00000
97 -8.7411 2.00000
98 -8.7127 2.00000
99 -8.6786 2.00000
100 -8.5775 2.00000
101 -8.5036 2.00000
102 -8.4568 2.00000
103 -8.4208 2.00000
104 -8.3828 2.00000
105 -8.2667 2.00000
106 -8.2509 2.00000
107 -8.1928 2.00000
108 -8.1352 2.00000
109 -7.9844 2.00000
110 -7.9639 2.00000
111 -7.9555 2.00000
112 -7.9319 2.00000
113 -7.8572 2.00000
114 -7.8505 2.00000
115 -7.8201 2.00000
116 -7.7814 2.00000
117 -7.7567 2.00000
118 -7.7412 2.00000
119 -7.7040 2.00000
120 -7.6750 2.00000
121 -7.6336 2.00000
122 -7.6185 2.00000
123 -7.6113 2.00000
124 -7.5847 2.00000
125 -7.5563 2.00000
126 -7.5432 2.00000
127 -7.4796 2.00000
128 -7.4589 2.00000
129 -7.4324 2.00000
130 -7.4143 2.00000
131 -7.3718 2.00000
132 -7.3296 2.00000
133 -7.2877 2.00000
134 -7.2712 2.00000
135 -7.2621 2.00000
136 -7.1783 2.00000
137 -7.1699 2.00000
138 -7.1209 2.00000
139 -6.9306 2.00000
140 -6.8266 2.00000
141 -6.7175 2.00000
142 -6.3284 2.00000
143 -6.0029 2.00000
144 -5.7862 2.00000
145 -5.6845 2.00000
146 -5.6783 2.00000
147 -5.6071 2.00000
148 -5.5385 2.00000
149 -5.4691 2.00000
150 -5.4277 2.00000
151 -5.4022 2.00000
152 -5.3506 2.00000
153 -5.3307 2.00000
154 -5.3088 2.00000
155 -5.2769 2.00000
156 -5.2613 2.00000
157 -5.2426 2.00000
158 -5.2136 2.00000
159 -5.2050 2.00000
160 -5.1864 2.00000
161 -5.1705 2.00000
162 -5.1649 2.00000
163 -5.1107 2.00000
164 -5.0866 2.00000
165 -5.0721 2.00000
166 -5.0528 2.00000
167 -5.0428 2.00000
168 -4.9595 2.00000
169 -4.9444 2.00000
170 -4.9035 2.00000
171 -4.8931 2.00000
172 -4.8549 2.00000
173 -4.8359 2.00000
174 -4.8005 2.00000
175 -4.7707 2.00000
176 -4.7597 2.00000
177 -4.7401 2.00000
178 -4.6992 2.00000
179 -4.6593 2.00000
180 -4.6402 2.00000
181 -4.6143 2.00000
182 -4.6082 2.00000
183 -4.6031 2.00000
184 -4.5834 2.00000
185 -4.5458 2.00000
186 -4.5293 2.00000
187 -4.4925 2.00000
188 -4.4874 2.00000
189 -4.4808 2.00000
190 -4.4578 2.00000
191 -4.4527 2.00000
192 -4.4361 2.00000
193 -4.3828 2.00000
194 -4.3642 2.00000
195 -4.3450 2.00000
196 -4.3191 2.00000
197 -4.3012 2.00000
198 -4.2859 2.00000
199 -4.2708 2.00000
200 -4.2192 2.00000
201 -4.1936 2.00000
202 -4.1718 2.00000
203 -4.1679 2.00000
204 -4.1066 2.00000
205 -4.0912 2.00000
206 -4.0784 2.00000
207 -4.0615 2.00000
208 -4.0518 2.00000
209 -4.0392 2.00000
210 -4.0110 2.00000
211 -4.0024 2.00000
212 -3.9846 2.00000
213 -3.9599 2.00000
214 -3.9240 2.00000
215 -3.8751 2.00000
216 -3.8264 2.00000
217 -3.8221 2.00000
218 -3.7842 2.00000
219 -3.7532 2.00000
220 -3.7435 2.00000
221 -3.7230 2.00000
222 -3.7124 2.00000
223 -3.6952 2.00000
224 -3.6772 2.00000
225 -3.6228 2.00000
226 -3.6025 2.00000
227 -3.5861 2.00000
228 -3.5669 2.00000
229 -3.5506 2.00000
230 -3.5318 2.00000
231 -3.5118 2.00000
232 -3.5050 2.00000
233 -3.4953 2.00000
234 -3.4861 2.00000
235 -3.4320 2.00000
236 -3.4122 2.00000
237 -3.3658 2.00000
238 -3.3481 2.00000
239 -3.3421 2.00000
240 -3.3160 2.00000
241 -3.3085 2.00000
242 -3.2971 2.00000
243 -3.2498 2.00000
244 -3.2342 2.00000
245 -3.2173 2.00000
246 -3.2013 2.00000
247 -3.1671 2.00000
248 -3.1443 2.00000
249 -3.1080 2.00000
250 -3.1043 2.00000
251 -3.0959 2.00000
252 -3.0658 2.00000
253 -3.0594 2.00000
254 -3.0337 2.00000
255 -3.0202 2.00000
256 -2.9685 2.00000
257 -2.9413 2.00001
258 -2.9082 2.00003
259 -2.9022 2.00003
260 -2.8970 2.00004
261 -2.8845 2.00006
262 -2.8723 2.00008
263 -2.8488 2.00016
264 -2.8218 2.00033
265 -2.8093 2.00046
266 -2.7918 2.00073
267 -2.7719 2.00118
268 -2.7039 2.00530
269 -2.6830 2.00795
270 -2.6276 2.02032
271 -2.5986 2.03059
272 -2.5645 2.04540
273 -2.5363 2.05823
274 -2.4911 2.07084
275 -2.4818 2.07061
276 -2.4365 2.04284
277 -2.3966 1.96293
278 -2.3899 1.94276
279 -2.3500 1.77750
280 -2.3352 1.69586
281 2.6288 -0.00000
282 3.1440 0.00000
283 3.6007 0.00000
284 3.9708 0.00000
285 4.3943 0.00000
286 4.4141 0.00000
287 4.4872 0.00000
288 4.5801 0.00000
289 4.5900 0.00000
290 4.7739 0.00000
291 4.8079 0.00000
292 4.9627 0.00000
293 5.1261 0.00000
294 5.2131 0.00000
295 5.3176 0.00000
296 5.3684 0.00000
297 5.4234 0.00000
298 5.4530 0.00000
299 5.4998 0.00000
300 5.5604 0.00000
301 5.5682 0.00000
302 5.6394 0.00000
303 5.7455 0.00000
304 5.8146 0.00000
305 5.8311 0.00000
306 5.9192 0.00000
307 6.0005 0.00000
308 6.0766 0.00000
309 6.1338 0.00000
310 6.1503 0.00000
311 6.2342 0.00000
312 6.2928 0.00000
313 6.3327 0.00000
314 6.3598 0.00000
315 6.4157 0.00000
316 6.4570 0.00000
317 6.4950 0.00000
318 6.5119 0.00000
319 6.5613 0.00000
320 6.5843 0.00000
321 6.6034 0.00000
322 6.6267 0.00000
323 6.6415 0.00000
324 6.6841 0.00000
325 6.7173 0.00000
326 6.7487 0.00000
327 6.7901 0.00000
328 6.8284 0.00000
329 6.8674 0.00000
330 6.8783 0.00000
331 6.9097 0.00000
332 6.9511 0.00000
333 6.9811 0.00000
334 7.0169 0.00000
335 7.0457 0.00000
336 7.0934 0.00000
337 7.1017 0.00000
338 7.1396 0.00000
339 7.1620 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1482 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57489.37636 57503.15760-68960.48886 -32.56096 329.80815 -149.68855
Hartree 67616.33315 67294.54872-56851.17187 13.33172 316.58362 -49.91797
E(xc) -2610.32451 -2608.55084 -2609.91708 0.81330 -0.09357 -0.30751
Local ************************117924.39792 41.42210 -650.14015 159.04955
n-local -804.72417 -796.66229 -780.56922 -10.67292 -0.83886 -4.00811
augment 337.16586 331.51614 328.79936 -0.16649 0.31773 2.95810
Kinetic 10556.16636 10464.94921 10418.92746 -4.44827 2.69714 43.95878
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -18.6782937 -29.1144050 -46.4250930 7.7184877 -1.6659545 2.0442822
in kB -13.4528848 -20.9694067 -33.4372849 5.5591762 -1.1998898 1.4723772
external PRESSURE = -22.6198588 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.205E+02 0.208E+03 -.897E+03 -.285E+02 -.232E+03 0.911E+03 0.774E+01 0.246E+02 -.137E+02 -.634E-03 0.159E-03 -.470E-02
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0.444E+01 0.491E+02 0.702E+03 -.450E+01 -.641E+02 -.706E+03 0.163E+00 0.151E+02 0.359E+01 0.230E-04 0.185E-03 0.805E-03
0.456E+02 0.636E+02 -.179E+03 -.595E+02 -.772E+02 0.163E+03 0.131E+02 0.138E+02 0.175E+02 0.950E-03 0.103E-02 -.716E-02
0.120E+01 -.921E+02 0.655E+03 -.338E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.418E+01 -.257E-04 0.172E-03 0.474E-03
0.259E+02 0.171E+02 -.388E+03 -.358E+02 -.107E+02 0.401E+03 0.993E+01 -.639E+01 -.119E+02 -.622E-03 0.240E-02 -.651E-02
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0.509E+02 -.102E+03 -.634E+03 -.676E+02 0.983E+02 0.613E+03 0.170E+02 0.421E+01 0.214E+02 -.951E-04 0.162E-03 -.754E-02
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0.565E+02 -.137E+03 -.828E+03 -.342E+02 0.125E+03 0.824E+03 -.222E+02 0.120E+02 0.379E+01 -.291E-02 0.401E-03 -.347E-02
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0.890E+02 -.148E+03 -.688E+03 -.102E+03 0.170E+03 0.661E+03 0.133E+02 -.224E+02 0.271E+02 0.437E-03 0.347E-04 -.623E-02
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-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.138E-03 0.766E-04 0.105E-02
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.480E+00 -.119E-03 -.327E-03 0.656E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.554E-04 -.867E-04 0.110E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.331E+00 -.407E-04 -.180E-03 0.793E-03
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.563E-04 0.700E-04 0.115E-02
-.298E+02 0.389E+02 -.281E+02 0.352E+02 -.421E+02 0.236E+02 -.543E+01 0.316E+01 0.454E+01 -.241E-03 -.280E-03 -.114E-02
0.454E+02 0.541E+02 -.950E+02 -.512E+02 -.587E+02 0.915E+02 0.577E+01 0.464E+01 0.341E+01 0.336E-03 0.612E-03 -.904E-03
0.478E+02 -.754E+02 -.145E+03 -.528E+02 0.819E+02 0.144E+03 0.500E+01 -.650E+01 0.559E+00 -.209E-03 0.108E-02 -.290E-03
-.250E+02 0.748E+02 -.161E+03 0.273E+02 -.825E+02 0.161E+03 -.231E+01 0.776E+01 -.371E+00 0.989E-04 -.602E-03 -.608E-03
0.276E+02 -.403E+01 -.197E+03 -.321E+02 0.145E+01 0.204E+03 0.426E+01 0.257E+01 -.661E+01 0.262E-04 -.202E-03 -.375E-03
-.858E+02 -.432E+02 -.157E+03 0.937E+02 0.482E+02 0.158E+03 -.739E+01 -.457E+01 -.107E+01 0.325E-02 0.158E-02 0.125E-02
-.584E+01 -.104E+02 -.194E+03 0.814E+01 0.984E+01 0.202E+03 -.204E+01 0.316E+00 -.796E+01 -.528E-03 0.200E-03 0.203E-02
0.459E+02 -.682E+02 -.199E+03 -.477E+02 0.712E+02 0.204E+03 0.197E+01 -.364E+01 -.637E+01 -.510E-03 0.498E-03 0.526E-04
-----------------------------------------------------------------------------------------------
-.896E+02 -.832E+02 0.381E+02 0.533E-12 0.341E-12 0.114E-12 0.897E+02 0.833E+02 -.377E+02 -.884E-02 -.170E-01 -.275E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.027336 0.069012 0.013133
3.59852 1.21201 7.19910 -0.070101 -0.051418 0.038793
2.95607 0.86469 14.26585 0.138547 -0.019658 0.202924
0.93550 3.87752 3.50982 -0.022096 -0.003756 0.108769
0.86725 3.72603 10.84013 -0.027327 0.320838 -0.549444
3.38170 3.61775 5.35951 0.017047 0.007672 0.080719
3.34063 3.41611 12.60762 0.171668 -0.057723 -0.334224
1.21249 6.15458 8.95201 -0.042077 -0.142120 0.099868
3.65594 6.08705 7.18763 0.016332 0.021645 0.114829
3.11812 5.82396 14.42742 0.016031 -0.120720 0.333486
1.06302 8.73520 3.43736 0.010009 0.000516 0.113075
0.81718 8.54004 10.86348 0.291732 -0.099399 -0.068154
3.46113 8.49872 5.35635 0.001448 -0.046913 0.104356
3.33193 8.18017 12.62994 -0.086861 0.398423 -0.312349
6.04509 1.69179 9.06343 0.059290 -0.079466 -0.231269
8.42924 0.96791 7.22369 0.084397 -0.000751 0.004598
7.92354 1.18867 14.45028 -0.197001 -0.005799 0.039705
5.77098 3.59982 3.48316 0.008281 0.028810 0.097508
5.80366 4.14238 10.80307 -0.264061 0.839354 -0.329977
8.20936 3.39079 5.37960 0.034988 -0.008517 0.106526
8.12447 3.44413 12.56142 0.040852 0.020675 -0.091229
6.11699 6.61877 9.02632 -0.048965 -0.062920 0.104030
8.49158 5.89577 7.15046 -0.006915 0.033386 0.087546
7.90692 6.38008 15.28251 -0.149668 0.229050 0.122122
5.84218 8.47711 3.46119 -0.003186 0.022031 0.104768
5.70641 9.01642 10.85556 0.407459 -0.649986 0.486779
8.30775 8.28976 5.30811 0.005715 -0.008448 0.131952
8.15568 8.34317 12.76990 -0.047169 -0.085145 -0.030629
9.39645 3.77945 15.24653 0.048745 0.024484 -0.052806
5.29420 2.15683 15.28792 -0.097076 0.118701 -0.062313
5.73808 4.96361 16.85782 0.566751 -0.760897 -1.504215
0.65333 0.17188 2.42458 -0.007636 -0.010150 -0.042336
0.74994 0.30361 10.27605 -0.114749 -0.016243 -0.041900
2.89341 2.36961 6.29161 -0.003007 0.043815 -0.025628
2.96320 1.83443 12.94612 -0.028121 0.203598 0.022256
1.46045 2.64167 2.52413 0.011732 0.002744 -0.053723
1.47769 2.71859 9.72552 -0.040801 -0.089265 -0.019586
4.03057 4.79419 6.27937 0.009711 -0.109556 -0.062791
3.47403 4.31498 13.97733 -0.014090 -0.280987 -0.155929
4.48867 3.03385 4.31613 0.061167 -0.022495 -0.057170
4.32554 3.67707 11.26406 -0.625542 -0.645312 1.598249
2.12600 4.26732 4.55778 -0.077284 0.020387 -0.060897
1.89599 3.96351 12.04401 0.043908 0.016618 0.161884
2.56083 0.70821 8.35057 0.041717 -0.004091 -0.029261
1.47061 0.70994 14.92883 0.062652 0.021249 -0.030536
0.09234 1.43359 7.87808 -0.028553 0.020825 -0.036710
8.73474 2.25102 15.41682 -0.021541 0.010094 0.055515
0.45069 5.09392 2.57366 0.008903 0.001106 -0.029312
0.64666 5.15975 10.10701 -0.237539 0.115306 -0.326140
2.96019 7.25541 6.28748 -0.024425 0.084123 -0.071258
3.66834 6.70818 13.18421 0.131405 0.087092 -0.249248
1.57142 7.45479 2.50207 0.006135 -0.018506 -0.045746
1.35941 7.60751 9.65855 -0.033127 0.087359 0.045259
4.06550 9.69238 6.28906 0.018272 -0.067733 -0.047668
3.64249 9.19445 13.86232 -0.045551 0.039361 0.010130
4.59993 7.91068 4.35144 0.062314 0.005941 -0.051523
4.24174 8.50351 11.33393 0.268265 0.065384 -0.222586
2.23129 9.13437 4.50555 -0.072990 0.021486 -0.062872
1.78397 8.43691 12.17377 0.067091 -0.068163 0.076178
2.65578 5.64968 8.40041 0.025647 0.021802 -0.054102
0.23574 6.28246 7.66394 0.005481 0.044246 -0.056524
9.04030 5.27665 15.89264 -0.427564 -0.002677 -0.013866
5.39286 9.64919 2.45196 0.027216 -0.016795 -0.038283
5.56414 0.80571 10.34677 0.073277 -0.063040 0.259487
7.92117 1.92295 6.01240 -0.026835 0.067451 -0.032425
7.62938 1.95019 13.02367 -0.015915 0.051327 0.032560
6.29447 2.33133 2.54012 -0.005975 -0.010743 -0.043489
6.37552 3.18754 9.61375 0.064564 -0.053902 0.187743
8.52188 4.35878 6.64657 -0.008649 -0.107389 -0.089518
8.94895 4.18246 13.72950 -0.047788 0.004489 0.043691
9.45771 3.23266 4.35854 0.097710 -0.016107 -0.085462
9.17844 3.20512 11.41567 1.191450 -0.285021 -1.766641
6.93539 3.97313 4.56129 -0.073191 0.020626 -0.059722
6.83983 4.25431 12.05146 0.057348 0.012745 0.119126
7.34988 0.97375 8.43341 -0.102294 0.027614 0.069565
6.50163 0.95278 15.25839 -0.239606 0.594398 0.173148
4.90850 1.83569 7.92020 0.042785 0.014942 0.053622
3.84005 1.44164 15.52630 0.235658 0.216251 0.018756
5.35614 4.78866 2.48025 0.014151 0.013717 -0.058237
5.68422 5.66589 10.26642 -0.186401 0.044715 -0.310257
8.00619 6.80270 5.89388 -0.017757 0.075315 -0.070557
8.09124 6.99712 13.73157 -0.213115 -0.162741 0.298528
6.33458 7.19421 2.52223 0.013699 -0.002980 -0.041952
6.27448 8.11851 9.63065 -0.022163 0.114316 -0.059963
8.62408 9.22829 6.60010 0.001761 -0.078580 -0.068133
8.63285 9.53628 13.90467 -0.031992 0.002219 0.041021
9.55504 8.15649 4.28762 0.099806 -0.007215 -0.080855
9.08290 8.09782 11.38952 -0.747551 0.282053 1.782422
7.03777 8.88650 4.49301 -0.090639 0.048931 -0.085116
6.71702 8.84579 12.16266 0.042810 -0.001630 0.115602
7.51958 6.08489 8.43223 -0.003648 -0.014471 -0.025919
6.44463 5.63152 15.46136 0.255057 0.455772 0.681997
5.02470 6.66391 7.83341 -0.031475 0.015468 -0.078837
3.91330 6.01171 15.86819 -0.001042 0.067999 0.295592
5.42553 3.40066 16.32625 -0.480322 -0.073998 0.002711
5.28472 2.65124 13.69821 -0.059601 0.068646 0.235606
8.09483 7.60719 16.37792 -0.095307 -0.156401 -0.120169
1.18035 3.56316 15.75875 -0.026880 0.014916 0.000907
1.58445 6.31087 14.63351 -0.154927 0.146064 -0.048648
6.94201 4.54527 17.89953 0.449918 -0.498475 0.532481
4.80478 5.77165 17.97396 -0.513183 0.192853 0.302482
0.96103 1.11568 2.52083 -0.000851 -0.008140 0.008127
1.90207 2.92574 1.70741 0.006361 -0.011394 0.025585
0.89076 5.98822 2.57460 -0.001963 -0.013333 0.014059
2.00258 7.70348 1.66802 0.000595 -0.008053 0.041263
5.72800 0.84158 2.53904 0.001195 -0.017828 -0.009688
6.67070 2.59686 1.68494 0.001349 -0.005404 0.029806
5.73064 5.71084 2.54542 0.005464 -0.011357 0.011228
6.72419 7.44694 1.66909 0.008201 -0.011659 0.037199
5.98730 2.23696 13.14520 -0.088162 -0.015156 0.106778
0.79242 0.15467 14.49715 -0.055288 -0.026780 -0.024518
7.49044 8.36531 16.28459 0.058324 -0.050558 0.004513
1.43888 2.61752 15.79015 -0.008215 0.029422 -0.017892
1.10586 5.99349 15.41842 -0.182377 -0.013705 0.095422
7.73832 5.06570 18.00102 0.542788 0.420242 -0.028722
5.07048 5.71865 18.91110 0.259975 -0.199839 -0.370582
3.62114 6.50328 16.68695 0.130316 -0.568114 -1.056476
-----------------------------------------------------------------------------------
total drift: -0.001222 0.002780 0.065152
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0049602151 eV
energy without entropy= -846.1374362764 energy(sigma->0) = -846.04911890
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.500 2.115
4 0.627 0.982 0.504 2.113
5 0.622 0.993 0.527 2.142
6 0.619 0.975 0.509 2.103
7 0.602 0.912 0.458 1.972
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.991 0.508 2.128
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.626 0.995 0.524 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.521 2.133
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.614 0.912 0.437 1.963
25 0.629 0.982 0.501 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.981 0.519 2.116
28 0.599 0.892 0.432 1.923
29 0.623 0.953 0.471 2.047
30 0.616 0.938 0.462 2.017
31 0.601 0.895 0.436 1.931
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.238 2.971 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.997 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.235 2.970 0.005 4.210
42 1.234 2.991 0.005 4.230
43 1.236 3.001 0.006 4.243
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.998 0.006 4.243
52 1.238 2.971 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.003 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.944 0.006 4.192
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.237 3.001 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.242 2.936 0.006 4.185
77 1.231 3.006 0.005 4.241
78 1.242 2.967 0.007 4.217
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.960 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.949 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.242 2.943 0.006 4.191
93 1.230 3.008 0.005 4.243
94 1.235 2.970 0.008 4.214
95 1.225 2.981 0.004 4.210
96 1.245 2.975 0.010 4.230
97 1.244 2.947 0.011 4.202
98 1.246 2.956 0.011 4.212
99 1.244 2.969 0.011 4.223
100 1.243 2.972 0.011 4.225
101 1.244 2.954 0.010 4.208
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.157 0.006 0.000 0.164
116 0.152 0.006 0.000 0.158
117 0.140 0.005 0.000 0.146
--------------------------------------------------
tot 108.08 239.11 16.00 363.19
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1110.143
User time (sec): 895.238
System time (sec): 214.905
Elapsed time (sec): 1110.675
Maximum memory used (kb): 948356.
Average memory used (kb): N/A
Minor page faults: 314169
Major page faults: 0
Voluntary context switches: 25510