iterations/neb0_image07_iter38_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 08:15:08
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 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.63 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 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 0.350 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.596 0.615- 39 1.62 51 1.63 99 1.64 94 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 51 1.61 57 1.61 59 1.63 55 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.657 0.653- 92 1.64 97 1.64 82 1.66 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.855 0.546- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 70 1.63 98 1.63 62 1.66 47 1.67
30 0.541 0.224 0.652- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.593 0.505 0.720- 95 1.65 100 1.68 92 1.68 101 1.68
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.189 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 0.356 0.441 0.596- 10 1.62 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.152 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 0.689 0.562- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.865 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.921 0.539 0.678- 29 1.66 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 17 1.64 21 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.107 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.62 3 1.63
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.827 0.717 0.587- 28 1.65 24 1.66
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.884 0.979 0.594- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.67
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.586 0.663- 24 1.64 31 1.68
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.611 0.675- 117 0.96 10 1.64
95 0.547 0.351 0.697- 30 1.62 31 1.65
96 0.542 0.275 0.585- 110 0.98 30 1.65
97 0.831 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.162 0.649 0.625- 114 0.98 10 1.64
100 0.717 0.465 0.766- 115 0.97 31 1.68
101 0.490 0.588 0.765- 116 0.94 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.613 0.229 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.111 0.616 0.659- 99 0.98
115 0.795 0.527 0.768- 100 0.97
116 0.523 0.586 0.803- 101 0.94
117 0.374 0.657 0.709- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.304393000 0.089951490 0.609714980
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342730050 0.350343310 0.537307020
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319144280 0.596186500 0.614803840
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341341950 0.840976550 0.538973650
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.810868280 0.123110490 0.617218570
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833777850 0.353549050 0.536206100
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811880320 0.657194420 0.652902200
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836388140 0.854598350 0.545534960
0.963512440 0.388148050 0.650805330
0.540803860 0.224169160 0.651904560
0.592956720 0.504977930 0.719596290
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303584340 0.189075990 0.553217150
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355890150 0.440942540 0.595693790
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194152140 0.407258070 0.513998970
0.262802610 0.072679470 0.356440280
0.151790010 0.072667160 0.637049820
0.009476160 0.147120430 0.336272340
0.896050660 0.231249290 0.658311990
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376437250 0.689479190 0.562336470
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373551590 0.945216030 0.591784300
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182443870 0.865283290 0.519575290
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.920891550 0.539221500 0.678403230
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782485820 0.200547190 0.556192320
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918172590 0.429367090 0.586156620
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702055650 0.436975590 0.514625610
0.754273190 0.099930330 0.359976310
0.665641500 0.106910100 0.652689080
0.503729170 0.188385610 0.338070050
0.394098470 0.149603060 0.662957060
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.826679660 0.717397760 0.586879710
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.883610130 0.978917570 0.594076310
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689321390 0.907529550 0.519455480
0.771688900 0.624455430 0.359925960
0.661507720 0.586350190 0.663194340
0.515654500 0.683876040 0.334365410
0.405388920 0.611372020 0.674686100
0.546786640 0.351176100 0.696646540
0.541782830 0.274686030 0.584863870
0.830847320 0.781273420 0.699463150
0.120599920 0.366627050 0.672730430
0.161734940 0.648532930 0.625314000
0.717098530 0.465033280 0.766310880
0.489682270 0.588415060 0.765388530
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
0.612733740 0.229100630 0.561920530
0.081439610 0.015921210 0.618851830
0.768996850 0.858646120 0.695301680
0.147551730 0.269541800 0.673936050
0.111347060 0.615563460 0.658553820
0.795190070 0.526620710 0.767624450
0.522559090 0.586158800 0.803194340
0.374190150 0.656773160 0.708507540
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
0.30439300 0.08995149 0.60971498
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34273005 0.35034331 0.53730702
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31914428 0.59618650 0.61480384
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34134195 0.84097655 0.53897365
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81086828 0.12311049 0.61721857
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83377785 0.35354905 0.53620610
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81188032 0.65719442 0.65290220
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83638814 0.85459835 0.54553496
0.96351244 0.38814805 0.65080533
0.54080386 0.22416916 0.65190456
0.59295672 0.50497793 0.71959629
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30358434 0.18907599 0.55321715
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35589015 0.44094254 0.59569379
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19415214 0.40725807 0.51399897
0.26280261 0.07267947 0.35644028
0.15179001 0.07266716 0.63704982
0.00947616 0.14712043 0.33627234
0.89605066 0.23124929 0.65831199
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37643725 0.68947919 0.56233647
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37355159 0.94521603 0.59178430
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18244387 0.86528329 0.51957529
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92089155 0.53922150 0.67840323
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78248582 0.20054719 0.55619232
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91817259 0.42936709 0.58615662
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70205565 0.43697559 0.51462561
0.75427319 0.09993033 0.35997631
0.66564150 0.10691010 0.65268908
0.50372917 0.18838561 0.33807005
0.39409847 0.14960306 0.66295706
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82667966 0.71739776 0.58687971
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88361013 0.97891757 0.59407631
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68932139 0.90752955 0.51945548
0.77168890 0.62445543 0.35992596
0.66150772 0.58635019 0.66319434
0.51565450 0.68387604 0.33436541
0.40538892 0.61137202 0.67468610
0.54678664 0.35117610 0.69664654
0.54178283 0.27468603 0.58486387
0.83084732 0.78127342 0.69946315
0.12059992 0.36662705 0.67273043
0.16173494 0.64853293 0.62531400
0.71709853 0.46503328 0.76631088
0.48968227 0.58841506 0.76538853
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
0.61273374 0.22910063 0.56192053
0.08143961 0.01592121 0.61885183
0.76899685 0.85864612 0.69530168
0.14755173 0.26954180 0.67393605
0.11134706 0.61556346 0.65855382
0.79519007 0.52662071 0.76762445
0.52255909 0.58615880 0.80319434
0.37419015 0.65677316 0.70850754
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96610280 0.87651610 14.28420744
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33967128 3.41385732 12.58785693
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.10984399 5.80943204 14.40342763
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32614519 8.19474462 12.62690220
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90136000 1.19962801 14.45999915
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12459818 3.44509508 12.56206492
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91122164 6.40391273 15.29598381
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15003368 8.32747979 12.78061847
9.38877354 3.78223881 15.24685901
5.26976587 2.18437603 15.27261142
5.77796003 4.92066654 16.85847161
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95822296 1.84241695 12.96059436
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46790751 4.29668521 13.95572349
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89188058 3.96845296 12.04180339
2.56083273 0.70821201 8.35056882
1.47909043 0.70809206 14.92459933
0.09233874 1.43358855 7.87808077
8.73140437 2.25336708 15.42272264
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66812502 6.71850586 13.17423887
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64000623 9.21048747 13.86413321
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77779145 8.43159727 12.17244363
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97346195 5.25434685 15.89341378
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62479223 1.95419599 13.03029569
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94696753 4.18389032 13.73228972
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84105491 4.25802998 12.05648411
7.34987933 0.97375311 8.43340980
6.48622378 1.04176623 15.29099091
4.90849823 1.83568967 7.92019695
3.84022160 1.45778009 15.53154586
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.05543114 6.99055334 13.74923004
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.61017986 9.53888606 13.91782969
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71696821 8.84325834 12.16963676
7.51958358 6.08489354 8.43223021
6.44594291 5.71358388 15.53710478
5.02470246 6.66390697 7.83340583
3.95023936 5.95740460 15.80633005
5.32806399 3.42197229 16.32081221
5.27930527 2.67662858 13.70200359
8.09604216 7.61297821 16.38679885
1.17516421 3.57253130 15.76051324
1.57599701 6.31951240 14.64965629
6.98763755 4.53143309 17.95288608
4.77162074 5.73370464 17.93127756
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
5.97067364 2.23242985 13.16449436
0.79357362 0.15514137 14.49826264
7.49335139 8.36692256 16.28930526
1.43779127 2.62650155 15.78875812
1.08500138 5.99824733 15.42838816
7.74858650 5.13156072 17.98365997
5.09198299 5.71171892 18.81697998
3.64622856 6.39980784 16.59868792
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1356 (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) : 0.4238311E+04 (-0.2386428E+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 = 46028.21712124
-Hartree energ DENC = -76132.98417545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13625177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02074568
eigenvalues EBANDS = -1930.09746499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.31090331 eV
energy without entropy = 4238.33164898 energy(sigma->0) = 4238.31781853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.4663758E+04 (-0.4566069E+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 = 46028.21712124
-Hartree energ DENC = -76132.98417545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13625177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01419123
eigenvalues EBANDS = -6593.89083645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.44753125 eV
energy without entropy = -425.46172248 energy(sigma->0) = -425.45226166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5171615E+03 (-0.5149093E+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 = 46028.21712124
-Hartree energ DENC = -76132.98417545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13625177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08982972
eigenvalues EBANDS = -7111.12801282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.60906913 eV
energy without entropy = -942.69889885 energy(sigma->0) = -942.63901237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1240884E+02 (-0.1236217E+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 = 46028.21712124
-Hartree energ DENC = -76132.98417545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13625177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09631149
eigenvalues EBANDS = -7123.54333829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.01791283 eV
energy without entropy = -955.11422432 energy(sigma->0) = -955.05001666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4026511E+00 (-0.4021237E+00)
number of electron 560.0000441 magnetization
augmentation part 51.9131033 magnetization
Broyden mixing:
rms(total) = 0.81216E+01 rms(broyden)= 0.81160E+01
rms(prec ) = 0.84341E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -76132.98417545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13625177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09432776
eigenvalues EBANDS = -7123.94400566
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42056393 eV
energy without entropy = -955.51489169 energy(sigma->0) = -955.45200652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081459E+03 (-0.4710832E+02)
number of electron 560.0000382 magnetization
augmentation part 42.2749880 magnetization
Broyden mixing:
rms(total) = 0.37594E+01 rms(broyden)= 0.37571E+01
rms(prec ) = 0.37931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -77457.16271868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.00778092
PAW double counting = 45868.22137759 -45471.61076415
entropy T*S EENTRO = 0.10532995
eigenvalues EBANDS = -5751.76992264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.27462477 eV
energy without entropy = -847.37995472 energy(sigma->0) = -847.30973475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5364597E+00 (-0.1472261E+01)
number of electron 560.0000378 magnetization
augmentation part 41.5851961 magnetization
Broyden mixing:
rms(total) = 0.14715E+01 rms(broyden)= 0.14713E+01
rms(prec ) = 0.15001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
1.2828 1.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -77675.42178336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.17069244
PAW double counting = 65431.98175435 -65035.07324233
entropy T*S EENTRO = 0.04820303
eigenvalues EBANDS = -5544.37808140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73816503 eV
energy without entropy = -846.78636806 energy(sigma->0) = -846.75423271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3574291E+00 (-0.1005863E+00)
number of electron 560.0000377 magnetization
augmentation part 41.7807301 magnetization
Broyden mixing:
rms(total) = 0.60760E+00 rms(broyden)= 0.60732E+00
rms(prec ) = 0.63071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
1.0752 1.0752 2.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -77786.07239049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.22906708
PAW double counting = 75744.82181491 -75347.93110467
entropy T*S EENTRO = 0.10834907
eigenvalues EBANDS = -5437.47076410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38073597 eV
energy without entropy = -846.48908505 energy(sigma->0) = -846.41685233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4182
total energy-change (2. order) :-0.1809578E-01 (-0.7010640E-01)
number of electron 560.0000380 magnetization
augmentation part 41.7465571 magnetization
Broyden mixing:
rms(total) = 0.21682E+00 rms(broyden)= 0.21623E+00
rms(prec ) = 0.23833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
2.5311 1.1085 1.1085 0.6014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -77880.26583696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15139431
PAW double counting = 82250.91398829 -81854.48674136
entropy T*S EENTRO = 0.05077797
eigenvalues EBANDS = -5347.69670625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39883175 eV
energy without entropy = -846.44960972 energy(sigma->0) = -846.41575774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.4547083E-01 (-0.3488817E-01)
number of electron 560.0000382 magnetization
augmentation part 41.7046048 magnetization
Broyden mixing:
rms(total) = 0.16799E+00 rms(broyden)= 0.16758E+00
rms(prec ) = 0.18494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1446
2.5239 1.1162 1.1162 0.4834 0.4834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -77916.75783919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42155832
PAW double counting = 83355.28590166 -82958.94744183
entropy T*S EENTRO = 0.06425897
eigenvalues EBANDS = -5312.35409109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35336092 eV
energy without entropy = -846.41761989 energy(sigma->0) = -846.37478058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3760258E-01 (-0.6878294E-02)
number of electron 560.0000380 magnetization
augmentation part 41.7003912 magnetization
Broyden mixing:
rms(total) = 0.11920E+00 rms(broyden)= 0.11913E+00
rms(prec ) = 0.13261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
2.5491 1.1407 1.1407 0.6414 0.6414 0.5553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -77921.61851120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45362515
PAW double counting = 83188.80019498 -82792.44087582
entropy T*S EENTRO = 0.06695744
eigenvalues EBANDS = -5307.51144113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31575835 eV
energy without entropy = -846.38271579 energy(sigma->0) = -846.33807749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.8722662E-02 (-0.6917747E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6976835 magnetization
Broyden mixing:
rms(total) = 0.10441E+00 rms(broyden)= 0.10417E+00
rms(prec ) = 0.11852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0617
2.5613 1.2306 1.1205 0.8082 0.8082 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -77932.55462173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59785197
PAW double counting = 83017.22425223 -82620.83310289
entropy T*S EENTRO = 0.06460966
eigenvalues EBANDS = -5296.74031715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30703568 eV
energy without entropy = -846.37164534 energy(sigma->0) = -846.32857224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.1815223E-01 (-0.3411661E-02)
number of electron 560.0000381 magnetization
augmentation part 41.6956827 magnetization
Broyden mixing:
rms(total) = 0.64930E-01 rms(broyden)= 0.64706E-01
rms(prec ) = 0.80302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
2.5522 1.4095 1.0365 1.0365 1.0759 0.6714 0.4021 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -77944.49470419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69567700
PAW double counting = 82799.69901638 -82403.27287690
entropy T*S EENTRO = 0.08128515
eigenvalues EBANDS = -5284.93157313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28888345 eV
energy without entropy = -846.37016860 energy(sigma->0) = -846.31597850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.1303509E-01 (-0.1554423E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6983660 magnetization
Broyden mixing:
rms(total) = 0.85928E-01 rms(broyden)= 0.85579E-01
rms(prec ) = 0.10296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0483
2.5373 1.4377 1.2072 1.2072 1.0797 0.6164 0.6164 0.3664 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -77957.59556160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76283355
PAW double counting = 82588.25623016 -82191.79478930
entropy T*S EENTRO = 0.09566747
eigenvalues EBANDS = -5271.93452088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27584837 eV
energy without entropy = -846.37151584 energy(sigma->0) = -846.30773752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.1033354E-01 (-0.7776135E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6964311 magnetization
Broyden mixing:
rms(total) = 0.72087E-01 rms(broyden)= 0.71290E-01
rms(prec ) = 0.81863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
2.5378 1.8197 1.0778 1.0778 1.0140 1.0140 0.5020 0.5020 0.3607 0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -77969.92937434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80249296
PAW double counting = 82478.28609137 -82081.80541361
entropy T*S EENTRO = 0.11102108
eigenvalues EBANDS = -5259.66462452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26551483 eV
energy without entropy = -846.37653591 energy(sigma->0) = -846.30252185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.4443746E-02 (-0.2938846E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6937190 magnetization
Broyden mixing:
rms(total) = 0.26383E-01 rms(broyden)= 0.26004E-01
rms(prec ) = 0.37699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
2.5341 1.9605 1.1557 1.1557 1.0218 1.0218 0.6760 0.4709 0.4709 0.3402
0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -77977.58566809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88468913
PAW double counting = 82403.01919501 -82006.52717189
entropy T*S EENTRO = 0.11105290
eigenvalues EBANDS = -5252.09746037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26107108 eV
energy without entropy = -846.37212398 energy(sigma->0) = -846.29808872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.1948114E-02 (-0.1203852E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6943938 magnetization
Broyden mixing:
rms(total) = 0.37915E-01 rms(broyden)= 0.37706E-01
rms(prec ) = 0.44968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
2.5046 2.3937 1.3508 1.3508 1.0511 1.0511 0.7832 0.7832 0.4895 0.4895
0.3468 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -77988.63292482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92613624
PAW double counting = 82359.24807779 -81962.74082537
entropy T*S EENTRO = 0.12298458
eigenvalues EBANDS = -5241.11686363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25912297 eV
energy without entropy = -846.38210755 energy(sigma->0) = -846.30011783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) : 0.1453979E-02 (-0.1363104E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6932055 magnetization
Broyden mixing:
rms(total) = 0.29375E-01 rms(broyden)= 0.29066E-01
rms(prec ) = 0.37012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0760
2.5640 2.5640 1.4700 1.4700 1.0797 1.0797 0.8573 0.6025 0.6025 0.4982
0.4982 0.3511 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -77999.07076119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99069636
PAW double counting = 82298.07404673 -81901.55023804
entropy T*S EENTRO = 0.12826163
eigenvalues EBANDS = -5230.76396671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25766899 eV
energy without entropy = -846.38593062 energy(sigma->0) = -846.30042286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.1979623E-03 (-0.7199769E-03)
number of electron 560.0000378 magnetization
augmentation part 41.6948718 magnetization
Broyden mixing:
rms(total) = 0.13783E-01 rms(broyden)= 0.13618E-01
rms(prec ) = 0.17878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
2.6603 2.6603 1.5587 1.5587 1.1137 1.1137 0.8151 0.8151 0.6192 0.6192
0.4998 0.4998 0.3476 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78010.55351880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01352606
PAW double counting = 82290.81822486 -81894.28078547
entropy T*S EENTRO = 0.13879967
eigenvalues EBANDS = -5219.32800957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25747103 eV
energy without entropy = -846.39627069 energy(sigma->0) = -846.30373758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2013984E-02 (-0.4051903E-03)
number of electron 560.0000378 magnetization
augmentation part 41.6943929 magnetization
Broyden mixing:
rms(total) = 0.21732E-01 rms(broyden)= 0.21605E-01
rms(prec ) = 0.26118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0932
2.6696 2.5976 1.7517 1.7517 1.0842 1.0842 0.9296 0.9296 0.6810 0.6043
0.6043 0.5072 0.5072 0.3483 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78017.50962150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03137494
PAW double counting = 82285.45402330 -81888.91125306
entropy T*S EENTRO = 0.14318583
eigenvalues EBANDS = -5212.40148674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25948501 eV
energy without entropy = -846.40267084 energy(sigma->0) = -846.30721362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.2609047E-03 (-0.1650751E-03)
number of electron 560.0000378 magnetization
augmentation part 41.6946051 magnetization
Broyden mixing:
rms(total) = 0.13076E-01 rms(broyden)= 0.13022E-01
rms(prec ) = 0.16122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1105
3.1169 2.5341 1.6707 1.6707 1.1743 1.1743 0.9593 0.9593 0.8228 0.8228
0.5720 0.5720 0.5113 0.5113 0.3482 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78018.35235748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03515679
PAW double counting = 82295.03149305 -81898.48869099
entropy T*S EENTRO = 0.14126134
eigenvalues EBANDS = -5211.56090086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25974592 eV
energy without entropy = -846.40100726 energy(sigma->0) = -846.30683303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2216629E-02 (-0.2000621E-03)
number of electron 560.0000378 magnetization
augmentation part 41.6947254 magnetization
Broyden mixing:
rms(total) = 0.11662E-01 rms(broyden)= 0.11534E-01
rms(prec ) = 0.13852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
3.3811 2.5973 2.2038 1.4781 1.4781 1.1168 1.1168 1.0195 0.8505 0.8505
0.5749 0.5749 0.5040 0.5040 0.4740 0.3485 0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78024.47282307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05345814
PAW double counting = 82320.15599658 -81923.61180365
entropy T*S EENTRO = 0.14363267
eigenvalues EBANDS = -5205.46471545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26196254 eV
energy without entropy = -846.40559522 energy(sigma->0) = -846.30984010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1647796E-02 (-0.7908403E-04)
number of electron 560.0000378 magnetization
augmentation part 41.6940184 magnetization
Broyden mixing:
rms(total) = 0.54200E-02 rms(broyden)= 0.53892E-02
rms(prec ) = 0.66160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
3.8732 2.6078 2.2531 1.6234 1.6234 1.0990 1.0990 1.1272 0.9823 0.8259
0.8259 0.5853 0.5853 0.5041 0.5041 0.4965 0.3485 0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78028.32586115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06450646
PAW double counting = 82334.67321007 -81938.13143400
entropy T*S EENTRO = 0.14557201
eigenvalues EBANDS = -5201.62389597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26361034 eV
energy without entropy = -846.40918235 energy(sigma->0) = -846.31213434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.1450034E-02 (-0.7528137E-04)
number of electron 560.0000378 magnetization
augmentation part 41.6937642 magnetization
Broyden mixing:
rms(total) = 0.13056E-01 rms(broyden)= 0.12985E-01
rms(prec ) = 0.15943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
4.7920 2.5467 2.4244 1.4906 1.4906 1.4190 1.2139 1.2139 1.0254 0.7169
0.7169 0.6702 0.6702 0.6633 0.5019 0.5019 0.3485 0.3485 0.4758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78030.43279963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06756722
PAW double counting = 82333.42169406 -81936.88069483
entropy T*S EENTRO = 0.14587937
eigenvalues EBANDS = -5199.52099879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26506037 eV
energy without entropy = -846.41093974 energy(sigma->0) = -846.31368683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.6233302E-03 (-0.4939944E-04)
number of electron 560.0000378 magnetization
augmentation part 41.6938158 magnetization
Broyden mixing:
rms(total) = 0.21645E-02 rms(broyden)= 0.19026E-02
rms(prec ) = 0.24883E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
5.8085 2.6505 2.0943 2.0943 1.5378 1.5378 1.1148 1.1148 0.9508 0.9508
0.8068 0.6674 0.6674 0.6645 0.6645 0.5018 0.5018 0.3485 0.3485 0.4722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78031.68630839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06981153
PAW double counting = 82335.81704613 -81939.27620020
entropy T*S EENTRO = 0.14548592
eigenvalues EBANDS = -5198.26981092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26568370 eV
energy without entropy = -846.41116963 energy(sigma->0) = -846.31417901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.6899486E-03 (-0.1386908E-04)
number of electron 560.0000378 magnetization
augmentation part 41.6935518 magnetization
Broyden mixing:
rms(total) = 0.25350E-02 rms(broyden)= 0.24928E-02
rms(prec ) = 0.29026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
5.9399 2.7217 2.2287 2.2287 1.5005 1.5005 1.1021 1.1021 1.0309 1.0309
0.8178 0.6773 0.6773 0.6924 0.6410 0.6410 0.5021 0.5021 0.3485 0.3485
0.4748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78032.94810917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07289530
PAW double counting = 82335.10975519 -81938.56959876
entropy T*S EENTRO = 0.14582412
eigenvalues EBANDS = -5197.01143256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26637365 eV
energy without entropy = -846.41219777 energy(sigma->0) = -846.31498169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.2117723E-03 (-0.5389248E-05)
number of electron 560.0000378 magnetization
augmentation part 41.6935208 magnetization
Broyden mixing:
rms(total) = 0.16650E-02 rms(broyden)= 0.16478E-02
rms(prec ) = 0.19450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
6.5729 3.0276 2.5195 1.8909 1.8909 1.4595 1.4595 1.0717 1.0717 0.9503
0.9503 0.8863 0.8863 0.6672 0.6672 0.6395 0.6395 0.5021 0.5021 0.3485
0.3485 0.4738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78033.17897031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07187624
PAW double counting = 82336.30915916 -81939.76960683
entropy T*S EENTRO = 0.14575148
eigenvalues EBANDS = -5196.77908741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26658543 eV
energy without entropy = -846.41233691 energy(sigma->0) = -846.31516925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.2264144E-03 (-0.2405005E-05)
number of electron 560.0000378 magnetization
augmentation part 41.6935794 magnetization
Broyden mixing:
rms(total) = 0.62270E-03 rms(broyden)= 0.61445E-03
rms(prec ) = 0.73344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
7.3181 3.1829 2.5533 2.1226 2.1226 1.4634 1.4634 1.0838 1.0838 0.9233
0.9233 0.8466 0.8376 0.8376 0.6668 0.6668 0.6414 0.6414 0.5021 0.5021
0.3485 0.3485 0.4737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78033.59018081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07183090
PAW double counting = 82341.25239229 -81944.71345931
entropy T*S EENTRO = 0.14583757
eigenvalues EBANDS = -5196.36752471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26681184 eV
energy without entropy = -846.41264941 energy(sigma->0) = -846.31542436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.6245124E-04 (-0.1033964E-05)
number of electron 560.0000378 magnetization
augmentation part 41.6935492 magnetization
Broyden mixing:
rms(total) = 0.55340E-03 rms(broyden)= 0.55195E-03
rms(prec ) = 0.62031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
7.4551 3.4041 2.5723 2.1167 2.1167 1.4612 1.4612 1.1317 1.1317 1.0163
1.0163 0.8763 0.8763 0.6648 0.6648 0.7924 0.5021 0.5021 0.6328 0.6328
0.6753 0.3485 0.3485 0.4741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78033.75258852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07233320
PAW double counting = 82341.23462333 -81944.69581058
entropy T*S EENTRO = 0.14589943
eigenvalues EBANDS = -5196.20562339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26687429 eV
energy without entropy = -846.41277372 energy(sigma->0) = -846.31550743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2348181E-04 (-0.3353345E-06)
number of electron 560.0000378 magnetization
augmentation part 41.6935564 magnetization
Broyden mixing:
rms(total) = 0.58656E-03 rms(broyden)= 0.58524E-03
rms(prec ) = 0.66440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
8.0326 3.7778 2.5665 2.1042 2.1042 1.8375 1.4968 1.4968 1.0596 1.0596
1.0296 1.0296 0.8726 0.8726 0.7837 0.7837 0.6637 0.6637 0.6392 0.6392
0.5021 0.5021 0.3485 0.3485 0.4739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78033.73591561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07231687
PAW double counting = 82341.08458297 -81944.54581641
entropy T*S EENTRO = 0.14584012
eigenvalues EBANDS = -5196.22219794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26689777 eV
energy without entropy = -846.41273789 energy(sigma->0) = -846.31551115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2363387E-04 (-0.5755238E-06)
number of electron 560.0000378 magnetization
augmentation part 41.6935352 magnetization
Broyden mixing:
rms(total) = 0.72423E-03 rms(broyden)= 0.71611E-03
rms(prec ) = 0.88863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
8.1191 3.9900 2.6582 2.3692 1.9881 1.9881 1.4627 1.4627 1.0529 1.0529
1.0763 1.0763 0.8590 0.8590 0.8934 0.6652 0.6652 0.7423 0.7423 0.6440
0.6440 0.5021 0.5021 0.3485 0.3485 0.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78033.79641190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07258371
PAW double counting = 82339.88639341 -81943.34756499
entropy T*S EENTRO = 0.14588394
eigenvalues EBANDS = -5196.16209782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26692141 eV
energy without entropy = -846.41280534 energy(sigma->0) = -846.31554939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3277702E-05 (-0.3115496E-06)
number of electron 560.0000378 magnetization
augmentation part 41.6935352 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46028.21712124
-Hartree energ DENC = -78033.75736419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07241228
PAW double counting = 82339.61252898 -81943.07359478
entropy T*S EENTRO = 0.14581703
eigenvalues EBANDS = -5196.20101624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26692468 eV
energy without entropy = -846.41274171 energy(sigma->0) = -846.31553036
--------------------------------------------------------------------------------------------------------
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 -90.0950 2 -90.1142 3 -90.0664 4 -89.9104 5 -89.9589
6 -90.1021 7 -90.2987 8 -90.0336 9 -90.0657 10 -89.8060
11 -89.9102 12 -90.2337 13 -90.1002 14 -90.1210 15 -90.2378
16 -90.0699 17 -91.0040 18 -89.9137 19 -90.2159 20 -90.0668
21 -90.2742 22 -90.0284 23 -89.9923 24 -90.4315 25 -89.9150
26 -90.3717 27 -90.0777 28 -91.1088 29 -90.6084 30 -90.4461
31 -90.3452 32 -75.4634 33 -76.1042 34 -75.9861 35 -75.9974
36 -76.4570 37 -75.9315 38 -75.9798 39 -75.6792 40 -75.9800
41 -76.1346 42 -76.0007 43 -75.7201 44 -75.9730 45 -76.1993
46 -75.9407 47 -76.4931 48 -75.4456 49 -75.9199 50 -75.9406
51 -76.0058 52 -76.4442 53 -76.0437 54 -75.9988 55 -76.0976
56 -75.9873 57 -76.1381 58 -75.9970 59 -76.1946 60 -75.9332
61 -75.8965 62 -76.3640 63 -75.4517 64 -76.2942 65 -75.9435
66 -76.7353 67 -76.4880 68 -76.2243 69 -75.9396 70 -76.3934
71 -75.9973 72 -76.1980 73 -75.9912 74 -76.3574 75 -76.0226
76 -76.5672 77 -76.0744 78 -76.1789 79 -75.4490 80 -75.9071
81 -75.9227 82 -76.4470 83 -76.4936 84 -76.0127 85 -75.9706
86 -76.7340 87 -76.0070 88 -76.3347 89 -76.0033 90 -76.2406
91 -75.9520 92 -75.7283 93 -75.9715 94 -76.1044 95 -76.1206
96 -76.3199 97 -76.0382 98 -76.1793 99 -75.7874 100 -75.7787
101 -76.1320 102 -38.9426 103 -40.6865 104 -38.9561 105 -40.6669
106 -38.9244 107 -40.7107 108 -38.9422 109 -40.7186 110 -40.3056
111 -40.1840 112 -40.3856 113 -40.0288 114 -39.9482 115 -40.0804
116 -40.6921 117 -40.3094
E-fermi : -2.2952 XC(G=0): -6.1292 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2316 2.00000
2 -21.6919 2.00000
3 -21.6592 2.00000
4 -21.5401 2.00000
5 -21.5006 2.00000
6 -21.4124 2.00000
7 -21.3748 2.00000
8 -21.3367 2.00000
9 -21.3038 2.00000
10 -21.2789 2.00000
11 -21.2729 2.00000
12 -21.2498 2.00000
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14 -21.1108 2.00000
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35 -20.1891 2.00000
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37 -20.1067 2.00000
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99 -8.7160 2.00000
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112 -7.9760 2.00000
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148 -5.5654 2.00000
149 -5.5225 2.00000
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155 -5.3253 2.00000
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160 -5.2284 2.00000
161 -5.2090 2.00000
162 -5.1611 2.00000
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165 -5.1048 2.00000
166 -5.0965 2.00000
167 -5.0744 2.00000
168 -4.9957 2.00000
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170 -4.9543 2.00000
171 -4.9193 2.00000
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178 -4.7567 2.00000
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180 -4.6913 2.00000
181 -4.6740 2.00000
182 -4.6544 2.00000
183 -4.6399 2.00000
184 -4.6230 2.00000
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186 -4.5589 2.00000
187 -4.5470 2.00000
188 -4.5369 2.00000
189 -4.5261 2.00000
190 -4.5133 2.00000
191 -4.4992 2.00000
192 -4.4616 2.00000
193 -4.4287 2.00000
194 -4.4095 2.00000
195 -4.3954 2.00000
196 -4.3808 2.00000
197 -4.3463 2.00000
198 -4.3223 2.00000
199 -4.3180 2.00000
200 -4.2755 2.00000
201 -4.2450 2.00000
202 -4.2141 2.00000
203 -4.1807 2.00000
204 -4.1618 2.00000
205 -4.1448 2.00000
206 -4.1271 2.00000
207 -4.1074 2.00000
208 -4.0970 2.00000
209 -4.0775 2.00000
210 -4.0529 2.00000
211 -4.0457 2.00000
212 -4.0280 2.00000
213 -3.9792 2.00000
214 -3.9498 2.00000
215 -3.9039 2.00000
216 -3.8700 2.00000
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218 -3.8028 2.00000
219 -3.7895 2.00000
220 -3.7713 2.00000
221 -3.7615 2.00000
222 -3.7499 2.00000
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224 -3.6982 2.00000
225 -3.6666 2.00000
226 -3.6396 2.00000
227 -3.6247 2.00000
228 -3.5997 2.00000
229 -3.5918 2.00000
230 -3.5780 2.00000
231 -3.5606 2.00000
232 -3.5481 2.00000
233 -3.5364 2.00000
234 -3.5182 2.00000
235 -3.4721 2.00000
236 -3.4491 2.00000
237 -3.4124 2.00000
238 -3.4015 2.00000
239 -3.3816 2.00000
240 -3.3630 2.00000
241 -3.3563 2.00000
242 -3.3326 2.00000
243 -3.2909 2.00000
244 -3.2767 2.00000
245 -3.2551 2.00000
246 -3.2183 2.00000
247 -3.1819 2.00000
248 -3.1732 2.00000
249 -3.1570 2.00000
250 -3.1450 2.00000
251 -3.1239 2.00000
252 -3.1055 2.00000
253 -3.0774 2.00000
254 -3.0670 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57460.05906 57426.07777-68858.10828 -17.05469 301.21227 -143.53609
Hartree 67566.68326 67202.59661-56735.69982 23.19379 303.39592 -35.88670
E(xc) -2611.23277 -2609.49446 -2610.91333 0.80575 -0.14203 -0.33431
Local ************************117707.83908 16.30511 -609.58744 136.79030
n-local -804.71868 -796.33861 -780.15554 -10.02741 -1.39436 -4.33107
augment 337.28919 331.54170 328.78476 -0.22148 0.45900 3.11649
Kinetic 10560.52015 10468.03410 10424.63576 -5.52100 5.92793 46.80437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1713491 -26.0612940 -40.0201714 7.4800779 -0.1287188 2.6229903
in kB -11.6472789 -18.7704290 -28.8241937 5.3874635 -0.0927086 1.8891868
external PRESSURE = -19.7473006 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.976E+02 -.778E+02 0.476E+02 0.220E-12 0.384E-12 0.261E-11 0.976E+02 0.778E+02 -.475E+02 -.480E-02 -.683E-02 -.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.037862 0.059348 0.015120
3.59852 1.21201 7.19910 -0.078262 -0.056397 0.027375
2.96610 0.87652 14.28421 -0.204730 -0.105989 -0.163250
0.93550 3.87752 3.50982 -0.019105 -0.009934 0.087505
0.86725 3.72603 10.84013 -0.130223 0.328266 -0.627960
3.38170 3.61775 5.35951 0.013726 0.011250 0.066623
3.33967 3.41386 12.58786 -0.063395 -0.130649 -0.032648
1.21249 6.15458 8.95201 -0.050490 -0.135325 0.103434
3.65594 6.08705 7.18763 0.003833 0.018227 0.113447
3.10984 5.80943 14.40343 -0.059990 -0.119076 0.364261
1.06302 8.73520 3.43736 0.013738 -0.008127 0.091006
0.81718 8.54004 10.86348 0.216722 -0.100266 -0.125516
3.46113 8.49872 5.35635 -0.002118 -0.046964 0.089706
3.32615 8.19474 12.62690 0.019567 0.233187 -0.020288
6.04509 1.69179 9.06343 0.069489 -0.092694 -0.248222
8.42924 0.96791 7.22369 0.090052 -0.005044 -0.008438
7.90136 1.19963 14.46000 0.155747 0.030736 0.082291
5.77098 3.59982 3.48316 0.013805 0.023315 0.072655
5.80366 4.14238 10.80307 -0.136782 0.871797 -0.242752
8.20936 3.39079 5.37960 0.035305 -0.002100 0.099949
8.12460 3.44510 12.56206 0.103660 0.011068 0.002813
6.11699 6.61877 9.02632 -0.040652 -0.062891 0.084553
8.49158 5.89577 7.15046 0.006488 0.031642 0.081740
7.91122 6.40391 15.29598 -0.488816 -0.080418 0.327738
5.84218 8.47711 3.46119 0.001989 0.013723 0.080737
5.70641 9.01642 10.85556 0.465268 -0.688684 0.605166
8.30775 8.28976 5.30811 0.004810 -0.008619 0.123103
8.15003 8.32748 12.78062 -0.028203 0.263583 -0.164365
9.38877 3.78224 15.24686 0.071110 -0.168272 0.063181
5.26977 2.18438 15.27261 -0.135797 0.444694 0.495458
5.77796 4.92067 16.85847 0.152858 0.042773 -0.662750
0.65333 0.17188 2.42458 -0.009183 -0.011932 -0.032383
0.74994 0.30361 10.27605 -0.110249 -0.009616 -0.050776
2.89341 2.36961 6.29161 -0.001032 0.040186 -0.019280
2.95822 1.84242 12.96059 0.028857 0.155816 -0.146683
1.46045 2.64167 2.52413 0.009378 0.007893 -0.042795
1.47769 2.71859 9.72552 -0.030044 -0.097730 -0.023919
4.03057 4.79419 6.27937 0.011792 -0.107516 -0.058587
3.46791 4.29669 13.95572 -0.106385 0.077615 -0.120654
4.48867 3.03385 4.31613 0.055275 -0.022391 -0.048340
4.32554 3.67707 11.26406 -0.492083 -0.645515 1.326275
2.12600 4.26732 4.55778 -0.071871 0.019208 -0.051797
1.89188 3.96845 12.04180 0.061381 -0.025153 0.093266
2.56083 0.70821 8.35057 0.045609 -0.002253 -0.028266
1.47909 0.70809 14.92460 -0.188784 0.009863 0.087402
0.09234 1.43359 7.87808 -0.028588 0.022217 -0.034585
8.73140 2.25337 15.42272 0.026694 0.001710 -0.006744
0.45069 5.09392 2.57366 0.007271 -0.002439 -0.018904
0.64666 5.15975 10.10701 -0.250271 0.125471 -0.349723
2.96019 7.25541 6.28748 -0.022000 0.082670 -0.067489
3.66813 6.71851 13.17424 -0.064473 0.014435 -0.187805
1.57142 7.45479 2.50207 0.003507 -0.012833 -0.034153
1.35941 7.60751 9.65855 -0.034758 0.088114 0.032903
4.06550 9.69238 6.28906 0.019554 -0.063101 -0.040898
3.64001 9.21049 13.86413 0.065074 -0.210027 -0.183400
4.59993 7.91068 4.35144 0.056770 0.007122 -0.042972
4.24174 8.50351 11.33393 0.296742 0.160032 -0.299503
2.23129 9.13437 4.50555 -0.067844 0.021363 -0.053068
1.77779 8.43160 12.17244 0.105656 0.008323 0.137848
2.65578 5.64968 8.40041 0.033041 0.019674 -0.056588
0.23574 6.28246 7.66394 0.001815 0.042991 -0.057613
8.97346 5.25435 15.89341 0.243715 -0.003451 0.164524
5.39286 9.64919 2.45196 0.025688 -0.019087 -0.027241
5.56414 0.80571 10.34677 0.078144 -0.058715 0.269900
7.92117 1.92295 6.01240 -0.027278 0.063519 -0.026625
7.62479 1.95420 13.03030 -0.084071 0.067135 -0.058311
6.29447 2.33133 2.54012 -0.008598 -0.005965 -0.032353
6.37552 3.18754 9.61375 0.059086 -0.041477 0.211988
8.52188 4.35878 6.64657 -0.011433 -0.107973 -0.087930
8.94697 4.18389 13.73229 -0.049909 -0.027513 -0.200571
9.45771 3.23266 4.35854 0.092731 -0.016700 -0.079049
9.17844 3.20512 11.41567 1.148773 -0.300325 -1.750429
6.93539 3.97313 4.56129 -0.070276 0.019967 -0.051448
6.84105 4.25803 12.05648 -0.091169 0.023794 -0.052264
7.34988 0.97375 8.43341 -0.111252 0.031193 0.076822
6.48622 1.04177 15.29099 0.117207 -0.144703 0.044287
4.90850 1.83569 7.92020 0.048737 0.018038 0.063931
3.84022 1.45778 15.53155 -0.019646 0.046112 0.140896
5.35614 4.78866 2.48025 0.012682 0.009753 -0.045597
5.68422 5.66589 10.26642 -0.193086 0.022573 -0.298413
8.00619 6.80270 5.89388 -0.019095 0.074608 -0.067078
8.05543 6.99055 13.74923 0.012956 0.046236 -0.128572
6.33458 7.19421 2.52223 0.011406 0.002819 -0.030163
6.27448 8.11851 9.63065 -0.021129 0.121337 -0.047490
8.62408 9.22829 6.60010 0.000650 -0.074053 -0.062391
8.61018 9.53889 13.91783 -0.148766 -0.064901 0.080785
9.55504 8.15649 4.28762 0.094554 -0.006809 -0.074172
9.08290 8.09782 11.38952 -0.905732 0.219855 2.001968
7.03777 8.88650 4.49301 -0.087426 0.049481 -0.076767
6.71697 8.84326 12.16964 -0.063315 -0.020144 -0.031388
7.51958 6.08489 8.43223 -0.016280 -0.012462 -0.016064
6.44594 5.71358 15.53710 0.059875 -0.201968 0.366187
5.02470 6.66391 7.83341 -0.026019 0.016738 -0.071323
3.95024 5.95740 15.80633 0.089194 -0.468990 -1.073650
5.32806 3.42197 16.32081 0.202679 -0.031920 0.101875
5.27931 2.67663 13.70200 -0.062767 0.130232 -0.146808
8.09604 7.61298 16.38680 0.287952 0.152209 0.092458
1.17516 3.57253 15.76051 -0.106565 0.030568 -0.025001
1.57600 6.31951 14.64966 0.016491 0.026522 -0.107436
6.98764 4.53143 17.95289 0.083568 -0.079103 -0.129682
4.77162 5.73370 17.93128 -0.384870 -0.166597 -1.350538
0.96103 1.11568 2.52083 -0.000922 -0.004091 0.005080
1.90207 2.92574 1.70741 0.006652 -0.012287 0.018693
0.89076 5.98822 2.57460 -0.000951 -0.008698 0.010475
2.00258 7.70348 1.66802 0.000780 -0.010043 0.034412
5.72800 0.84158 2.53904 0.001427 -0.013597 -0.012734
6.67070 2.59686 1.68494 0.001160 -0.006182 0.022968
5.73064 5.71084 2.54542 0.005788 -0.006989 0.007527
6.72419 7.44694 1.66909 0.007671 -0.013560 0.030195
5.97067 2.23243 13.16449 0.040840 -0.019855 -0.051606
0.79357 0.15514 14.49826 0.048350 0.037274 0.010446
7.49335 8.36692 16.28931 -0.020759 0.078340 0.046632
1.43779 2.62650 15.78876 -0.039843 0.097112 -0.007515
1.08500 5.99825 15.42839 0.036602 -0.007600 -0.011275
7.74859 5.13156 17.98366 0.154144 0.036355 -0.034227
5.09198 5.71172 18.81698 0.655062 -0.135030 1.508081
3.64623 6.39981 16.59869 -0.385998 0.412654 0.553540
-----------------------------------------------------------------------------------
total drift: 0.026577 0.018431 0.056849
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2669246848 eV
energy without entropy= -846.4127417130 energy(sigma->0) = -846.31553036
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.995 0.512 2.140
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.606 0.925 0.470 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.988 0.504 2.120
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.626 0.994 0.523 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.039
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.940 0.466 2.025
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.981 0.519 2.116
28 0.598 0.884 0.426 1.908
29 0.623 0.957 0.476 2.056
30 0.623 0.969 0.492 2.083
31 0.605 0.901 0.435 1.942
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.215
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 1.237 3.000 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.001 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.994 0.006 4.239
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.004 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.959 0.006 4.205
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.978 0.008 4.229
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.968 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.943 0.005 4.181
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.978 0.004 4.212
91 1.231 3.009 0.005 4.245
92 1.239 2.964 0.006 4.209
93 1.230 3.008 0.005 4.243
94 1.239 2.996 0.010 4.245
95 1.226 2.990 0.004 4.221
96 1.246 2.983 0.011 4.239
97 1.243 2.959 0.011 4.213
98 1.245 2.954 0.011 4.210
99 1.242 2.964 0.010 4.216
100 1.246 2.943 0.011 4.200
101 1.247 2.963 0.012 4.222
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.164 0.007 0.001 0.171
117 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 108.12 239.29 16.08 363.50
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1087.971
User time (sec): 864.703
System time (sec): 223.269
Elapsed time (sec): 1088.485
Maximum memory used (kb): 952920.
Average memory used (kb): N/A
Minor page faults: 342164
Major page faults: 0
Voluntary context switches: 26659