iterations/neb0_image07_iter40_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 08:58:33
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 1.61 51 1.63 99 1.63 94 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 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 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.855 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.540 0.224 0.652- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.592 0.506 0.719- 95 1.66 101 1.67 92 1.68 100 1.69
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 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 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 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 0.183 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.921 0.539 0.679- 29 1.66 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.107 0.653- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.63 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 0.826 0.718 0.587- 28 1.65 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.883 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 0.907 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 0.612 0.675- 117 0.94 10 1.64
95 0.547 0.351 0.697- 30 1.62 31 1.66
96 0.542 0.275 0.585- 110 0.98 30 1.65
97 0.831 0.782 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.673- 113 0.98 29 1.63
99 0.162 0.649 0.625- 114 0.98 10 1.63
100 0.718 0.465 0.766- 115 0.97 31 1.69
101 0.490 0.588 0.765- 116 0.94 31 1.67
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.613 0.229 0.562- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 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 0.375 0.656 0.708- 94 0.94
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
0.304013880 0.089818530 0.609697830
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342537280 0.350272410 0.537265400
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.318904220 0.595865370 0.614789820
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341289240 0.841129700 0.539006800
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811096040 0.123277070 0.617258230
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833770180 0.353562040 0.536205530
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811824870 0.657283530 0.653034300
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836307290 0.854970860 0.545412290
0.963474670 0.387842520 0.650817560
0.540414010 0.224421570 0.651999000
0.592014570 0.505717740 0.719471380
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303590110 0.189149040 0.553136790
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355602040 0.441101720 0.595505750
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194122650 0.407200000 0.513999960
0.262802610 0.072679470 0.356440280
0.151619600 0.072708600 0.637100580
0.009476160 0.147120430 0.336272340
0.896089760 0.231319440 0.658324270
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376144290 0.689373230 0.562235450
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373691860 0.945151090 0.591690510
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182602780 0.865319530 0.519676930
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921057270 0.538860730 0.678550670
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782300340 0.200626440 0.556195470
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918156810 0.429342890 0.586053670
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701947400 0.436991860 0.514593420
0.754273190 0.099930330 0.359976310
0.666036710 0.106998540 0.652810860
0.503729170 0.188385610 0.338070050
0.393612940 0.149602610 0.663060830
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.826452660 0.717607240 0.586727930
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.883091070 0.978865500 0.594208060
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689251150 0.907430450 0.519455820
0.771688900 0.624455430 0.359925960
0.661617060 0.586216550 0.663308390
0.515654500 0.683876040 0.334365410
0.404858350 0.611624920 0.674604690
0.546959960 0.351150120 0.696783300
0.541632010 0.275229580 0.584664650
0.831481350 0.781835880 0.699678700
0.120405450 0.366759900 0.672733420
0.161930160 0.648537740 0.625302570
0.717608620 0.464767970 0.766378890
0.489714000 0.587811870 0.765369840
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
0.612758650 0.229011170 0.561932020
0.081593490 0.016007370 0.618865940
0.768883890 0.858924380 0.695356330
0.147459510 0.269795640 0.673929790
0.111409560 0.615600450 0.658552530
0.795499710 0.527043230 0.767578020
0.522766480 0.586199780 0.803121960
0.374501920 0.655742200 0.708112320
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
0.30401388 0.08981853 0.60969783
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34253728 0.35027241 0.53726540
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31890422 0.59586537 0.61478982
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34128924 0.84112970 0.53900680
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81109604 0.12327707 0.61725823
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83377018 0.35356204 0.53620553
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81182487 0.65728353 0.65303430
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83630729 0.85497086 0.54541229
0.96347467 0.38784252 0.65081756
0.54041401 0.22442157 0.65199900
0.59201457 0.50571774 0.71947138
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30359011 0.18914904 0.55313679
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35560204 0.44110172 0.59550575
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19412265 0.40720000 0.51399996
0.26280261 0.07267947 0.35644028
0.15161960 0.07270860 0.63710058
0.00947616 0.14712043 0.33627234
0.89608976 0.23131944 0.65832427
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37614429 0.68937323 0.56223545
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37369186 0.94515109 0.59169051
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18260278 0.86531953 0.51967693
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92105727 0.53886073 0.67855067
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78230034 0.20062644 0.55619547
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91815681 0.42934289 0.58605367
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70194740 0.43699186 0.51459342
0.75427319 0.09993033 0.35997631
0.66603671 0.10699854 0.65281086
0.50372917 0.18838561 0.33807005
0.39361294 0.14960261 0.66306083
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82645266 0.71760724 0.58672793
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88309107 0.97886550 0.59420806
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68925115 0.90743045 0.51945582
0.77168890 0.62445543 0.35992596
0.66161706 0.58621655 0.66330839
0.51565450 0.68387604 0.33436541
0.40485835 0.61162492 0.67460469
0.54695996 0.35115012 0.69678330
0.54163201 0.27522958 0.58466465
0.83148135 0.78183588 0.69967870
0.12040545 0.36675990 0.67273342
0.16193016 0.64853774 0.62530257
0.71760862 0.46476797 0.76637889
0.48971400 0.58781187 0.76536984
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
0.61275865 0.22901117 0.56193202
0.08159349 0.01600737 0.61886594
0.76888389 0.85892438 0.69535633
0.14745951 0.26979564 0.67392979
0.11140956 0.61560045 0.65855253
0.79549971 0.52704323 0.76757802
0.52276648 0.58619978 0.80312196
0.37450192 0.65574220 0.70811232
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96240853 0.87522050 14.28380566
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33779287 3.41316645 12.58688187
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.10750477 5.80630284 14.40309917
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32563157 8.19623696 12.62767883
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90357936 1.20125122 14.46092829
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12452344 3.44522166 12.56205157
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91068132 6.40478105 15.29907861
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14924585 8.33110965 12.77774460
9.38840550 3.77926162 15.24714553
5.26596705 2.18683559 15.27482393
5.76877941 4.92787549 16.85554526
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95827918 1.84312877 12.95871171
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46510007 4.29823631 13.95131815
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89159322 3.96788710 12.04182658
2.56083273 0.70821201 8.35056882
1.47742990 0.70849587 14.92578852
0.09233874 1.43358855 7.87808077
8.73178537 2.25405065 15.42301033
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66527033 6.71747335 13.17187221
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64137307 9.20985467 13.86193593
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77933992 8.43195040 12.17482482
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97507678 5.25083139 15.89686796
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62298485 1.95496823 13.03036949
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94681377 4.18365451 13.72987784
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84000009 4.25818852 12.05572997
7.34987933 0.97375311 8.43340980
6.49007483 1.04262801 15.29384393
4.90849823 1.83568967 7.92019695
3.83549044 1.45777570 15.53397695
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.05321918 6.99259458 13.74567419
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.60512198 9.53837867 13.92091628
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71628377 8.84229268 12.16964473
7.51958358 6.08489354 8.43223021
6.44700835 5.71228165 15.53977670
5.02470246 6.66390697 7.83340583
3.94506932 5.95986894 15.80442280
5.32975288 3.42171914 16.32401618
5.27783563 2.68192510 13.69733633
8.10222035 7.61845900 16.39184869
1.17326923 3.57382583 15.76058329
1.57789930 6.31955927 14.64938851
6.99260803 4.52884783 17.95447939
4.77192992 5.72782696 17.93083969
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
5.97091637 2.23155812 13.16476355
0.79507308 0.15598094 14.49859321
7.49225067 8.36963401 16.29058559
1.43689265 2.62897505 15.78861146
1.08561040 5.99860778 15.42835794
7.75160373 5.13567789 17.98257223
5.09400387 5.71211824 18.81528428
3.64926655 6.38976183 16.58942884
--------------------------------------------------------------------------------------------------------
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 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238207E+04 (-0.2386433E+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 = 46019.21632761
-Hartree energ DENC = -76123.95725517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13032114
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02113282
eigenvalues EBANDS = -1930.22136253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.20681463 eV
energy without entropy = 4238.22794745 energy(sigma->0) = 4238.21385891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.4663637E+04 (-0.4566076E+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 = 46019.21632761
-Hartree energ DENC = -76123.95725517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13032114
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01342018
eigenvalues EBANDS = -6593.89306252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.43033236 eV
energy without entropy = -425.44375254 energy(sigma->0) = -425.43480575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5171721E+03 (-0.5149128E+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 = 46019.21632761
-Hartree energ DENC = -76123.95725517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13032114
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03947831
eigenvalues EBANDS = -7111.09117710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.60238880 eV
energy without entropy = -942.64186711 energy(sigma->0) = -942.61554824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1240465E+02 (-0.1235734E+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 = 46019.21632761
-Hartree energ DENC = -76123.95725517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13032114
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04159858
eigenvalues EBANDS = -7123.49795231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.00704375 eV
energy without entropy = -955.04864232 energy(sigma->0) = -955.02090994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4084832E+00 (-0.4079376E+00)
number of electron 560.0000462 magnetization
augmentation part 51.9140470 magnetization
Broyden mixing:
rms(total) = 0.81194E+01 rms(broyden)= 0.81138E+01
rms(prec ) = 0.84317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -76123.95725517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13032114
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04064798
eigenvalues EBANDS = -7123.90548489
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.41552693 eV
energy without entropy = -955.45617491 energy(sigma->0) = -955.42907626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081969E+03 (-0.4709972E+02)
number of electron 560.0000396 magnetization
augmentation part 42.2737965 magnetization
Broyden mixing:
rms(total) = 0.37602E+01 rms(broyden)= 0.37579E+01
rms(prec ) = 0.37943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -77442.89694426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.01494726
PAW double counting = 45861.67873087 -45465.06468658
entropy T*S EENTRO = 0.10511704
eigenvalues EBANDS = -5756.98930704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21864411 eV
energy without entropy = -847.32376115 energy(sigma->0) = -847.25368312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.3982044E+00 (-0.1448537E+01)
number of electron 560.0000397 magnetization
augmentation part 41.5838090 magnetization
Broyden mixing:
rms(total) = 0.14689E+01 rms(broyden)= 0.14686E+01
rms(prec ) = 0.14987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
1.2723 1.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -77667.42466275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.15799764
PAW double counting = 65446.59812374 -65049.68427483
entropy T*S EENTRO = 0.06554096
eigenvalues EBANDS = -5543.46666307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82043970 eV
energy without entropy = -846.88598066 energy(sigma->0) = -846.84228669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4330177E+00 (-0.1455463E+00)
number of electron 560.0000396 magnetization
augmentation part 41.7965292 magnetization
Broyden mixing:
rms(total) = 0.62217E+00 rms(broyden)= 0.62213E+00
rms(prec ) = 0.64043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
1.0563 1.0563 2.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -77770.75577843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10960508
PAW double counting = 75338.72619266 -74941.84003271
entropy T*S EENTRO = 0.02611784
eigenvalues EBANDS = -5443.58702502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38742198 eV
energy without entropy = -846.41353982 energy(sigma->0) = -846.39612793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6944772E-01 (-0.6007754E-01)
number of electron 560.0000397 magnetization
augmentation part 41.7393946 magnetization
Broyden mixing:
rms(total) = 0.13097E+00 rms(broyden)= 0.13093E+00
rms(prec ) = 0.14459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.4444 1.3680 1.0244 1.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -77890.00296836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.29026211
PAW double counting = 82551.54805537 -82155.17259218
entropy T*S EENTRO = 0.02573245
eigenvalues EBANDS = -5328.93996225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31797426 eV
energy without entropy = -846.34370670 energy(sigma->0) = -846.32655174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3079856E-01 (-0.1811481E-01)
number of electron 560.0000394 magnetization
augmentation part 41.6820824 magnetization
Broyden mixing:
rms(total) = 0.12153E+00 rms(broyden)= 0.12098E+00
rms(prec ) = 0.14106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
2.4872 1.4339 0.9996 0.9996 0.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -77931.26744319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47784402
PAW double counting = 82824.00571029 -82427.66789940
entropy T*S EENTRO = 0.09263061
eigenvalues EBANDS = -5288.86151663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28717570 eV
energy without entropy = -846.37980630 energy(sigma->0) = -846.31805257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.1467415E-01 (-0.2597558E-02)
number of electron 560.0000396 magnetization
augmentation part 41.6896011 magnetization
Broyden mixing:
rms(total) = 0.98284E-01 rms(broyden)= 0.97500E-01
rms(prec ) = 0.11501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
2.4874 1.6225 0.9714 0.9714 0.8270 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -77935.03638697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58544131
PAW double counting = 82788.04483424 -82391.67276835
entropy T*S EENTRO = 0.09512277
eigenvalues EBANDS = -5285.22224315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27250155 eV
energy without entropy = -846.36762432 energy(sigma->0) = -846.30420914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) :-0.5243876E-02 (-0.6969652E-02)
number of electron 560.0000398 magnetization
augmentation part 41.6945174 magnetization
Broyden mixing:
rms(total) = 0.12306E+00 rms(broyden)= 0.12239E+00
rms(prec ) = 0.14242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0666
2.5677 1.4488 1.0459 0.9223 0.9223 0.2981 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -77944.75754984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64646563
PAW double counting = 82622.69307406 -82226.27373781
entropy T*S EENTRO = 0.10562882
eigenvalues EBANDS = -5275.62512490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27774542 eV
energy without entropy = -846.38337425 energy(sigma->0) = -846.31295503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) : 0.1086621E-01 (-0.1611718E-01)
number of electron 560.0000395 magnetization
augmentation part 41.6978852 magnetization
Broyden mixing:
rms(total) = 0.10487E+00 rms(broyden)= 0.10393E+00
rms(prec ) = 0.12491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
2.5254 2.0427 1.0094 1.0094 0.9762 0.9762 0.3300 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -77950.99844172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74874378
PAW double counting = 82702.75088050 -82306.32076665
entropy T*S EENTRO = 0.09751066
eigenvalues EBANDS = -5269.47830438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26687921 eV
energy without entropy = -846.36438987 energy(sigma->0) = -846.29938276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.7182502E-02 (-0.1158230E-02)
number of electron 560.0000396 magnetization
augmentation part 41.6962125 magnetization
Broyden mixing:
rms(total) = 0.80707E-01 rms(broyden)= 0.79764E-01
rms(prec ) = 0.91659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.4627 2.4627 1.0383 1.0383 1.0388 1.0388 0.3667 0.3667 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -77969.46109508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87276233
PAW double counting = 82398.09726729 -82001.61447402
entropy T*S EENTRO = 0.11436123
eigenvalues EBANDS = -5251.20201705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25969671 eV
energy without entropy = -846.37405794 energy(sigma->0) = -846.29781712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.2192397E-02 (-0.1238840E-02)
number of electron 560.0000396 magnetization
augmentation part 41.6931349 magnetization
Broyden mixing:
rms(total) = 0.72086E-01 rms(broyden)= 0.72012E-01
rms(prec ) = 0.83290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
2.5930 2.5930 1.0701 1.0701 0.9982 0.9982 0.6146 0.4098 0.3571 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -77980.36987009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94413731
PAW double counting = 82289.48588248 -81892.97724001
entropy T*S EENTRO = 0.11864188
eigenvalues EBANDS = -5240.39255449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25750431 eV
energy without entropy = -846.37614619 energy(sigma->0) = -846.29705160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.3116177E-02 (-0.5527362E-03)
number of electron 560.0000396 magnetization
augmentation part 41.6969568 magnetization
Broyden mixing:
rms(total) = 0.55089E-01 rms(broyden)= 0.55052E-01
rms(prec ) = 0.65705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
2.9028 2.5515 1.1027 1.1027 1.1246 1.1246 0.8300 0.6754 0.3737 0.3737
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -77989.43261102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97914738
PAW double counting = 82242.26754243 -81845.73664801
entropy T*S EENTRO = 0.12134520
eigenvalues EBANDS = -5231.38666271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25438813 eV
energy without entropy = -846.37573333 energy(sigma->0) = -846.29483653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.5979117E-03 (-0.7090294E-03)
number of electron 560.0000396 magnetization
augmentation part 41.6961046 magnetization
Broyden mixing:
rms(total) = 0.15684E-01 rms(broyden)= 0.15277E-01
rms(prec ) = 0.20550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
3.2222 2.5349 1.4255 1.1733 1.1733 1.1509 0.9526 0.6906 0.6906 0.3738
0.3738 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -78000.62240889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01835822
PAW double counting = 82238.33356747 -81841.79043238
entropy T*S EENTRO = 0.12347371
eigenvalues EBANDS = -5220.24984696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25379022 eV
energy without entropy = -846.37726393 energy(sigma->0) = -846.29494813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3833015E-02 (-0.4246756E-03)
number of electron 560.0000395 magnetization
augmentation part 41.6969608 magnetization
Broyden mixing:
rms(total) = 0.23970E-01 rms(broyden)= 0.23765E-01
rms(prec ) = 0.27437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
3.3647 2.5398 1.7984 1.1865 1.1865 1.0267 1.0267 0.8258 0.8258 0.5786
0.3770 0.3770 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -78009.69207231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03852929
PAW double counting = 82258.03177525 -81861.48180066
entropy T*S EENTRO = 0.12667021
eigenvalues EBANDS = -5211.21422362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25762323 eV
energy without entropy = -846.38429344 energy(sigma->0) = -846.29984664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2005208E-02 (-0.1581414E-03)
number of electron 560.0000395 magnetization
augmentation part 41.6956967 magnetization
Broyden mixing:
rms(total) = 0.12915E-01 rms(broyden)= 0.12896E-01
rms(prec ) = 0.14956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
3.3990 2.5611 1.9307 1.1690 1.1690 0.9159 0.9159 1.0786 0.9452 0.5924
0.5924 0.3754 0.3754 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -78014.49974287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04932202
PAW double counting = 82278.51869899 -81881.97169810
entropy T*S EENTRO = 0.12953460
eigenvalues EBANDS = -5206.41924168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25962844 eV
energy without entropy = -846.38916305 energy(sigma->0) = -846.30280664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1155387E-02 (-0.3750882E-04)
number of electron 560.0000395 magnetization
augmentation part 41.6955983 magnetization
Broyden mixing:
rms(total) = 0.75318E-02 rms(broyden)= 0.75204E-02
rms(prec ) = 0.93131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
4.2525 2.5935 2.2889 1.1956 1.1956 0.9915 0.9915 0.9631 0.9631 0.8232
0.8232 0.6140 0.3762 0.3762 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -78016.55325657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05258946
PAW double counting = 82290.65744551 -81894.11226824
entropy T*S EENTRO = 0.13034844
eigenvalues EBANDS = -5204.36914103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26078383 eV
energy without entropy = -846.39113227 energy(sigma->0) = -846.30423331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2278349E-02 (-0.3298898E-04)
number of electron 560.0000395 magnetization
augmentation part 41.6947095 magnetization
Broyden mixing:
rms(total) = 0.87792E-02 rms(broyden)= 0.87677E-02
rms(prec ) = 0.10216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
5.0352 2.7160 2.4158 1.3904 1.3904 0.8988 0.8988 1.0624 1.0624 1.0324
0.7166 0.7166 0.6384 0.3761 0.3761 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -78021.57715601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06731635
PAW double counting = 82306.28421435 -81909.74039381
entropy T*S EENTRO = 0.13265937
eigenvalues EBANDS = -5199.36320103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26306218 eV
energy without entropy = -846.39572155 energy(sigma->0) = -846.30728197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.1207243E-02 (-0.4598001E-04)
number of electron 560.0000395 magnetization
augmentation part 41.6940965 magnetization
Broyden mixing:
rms(total) = 0.30712E-02 rms(broyden)= 0.29922E-02
rms(prec ) = 0.39672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
5.8421 2.7181 2.4720 1.5090 1.5090 0.9527 0.9527 1.0778 1.0778 0.9393
0.7503 0.7503 0.6145 0.6145 0.3760 0.3760 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -78023.79143921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07047945
PAW double counting = 82313.35311266 -81916.81173188
entropy T*S EENTRO = 0.13473907
eigenvalues EBANDS = -5197.15292811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26426942 eV
energy without entropy = -846.39900849 energy(sigma->0) = -846.30918245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) :-0.5621984E-03 (-0.1596850E-04)
number of electron 560.0000395 magnetization
augmentation part 41.6943242 magnetization
Broyden mixing:
rms(total) = 0.30803E-02 rms(broyden)= 0.30721E-02
rms(prec ) = 0.36643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
6.3097 2.7224 2.4240 1.6435 1.6435 1.0295 1.0295 1.0864 1.0864 0.9442
0.7506 0.7506 0.1660 0.6074 0.6074 0.3761 0.3761 0.4951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -78024.66287941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07006331
PAW double counting = 82314.27535150 -81917.73398961
entropy T*S EENTRO = 0.13568367
eigenvalues EBANDS = -5196.28255968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26483162 eV
energy without entropy = -846.40051529 energy(sigma->0) = -846.31005951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3449454E-03 (-0.6615039E-05)
number of electron 560.0000395 magnetization
augmentation part 41.6943330 magnetization
Broyden mixing:
rms(total) = 0.21173E-02 rms(broyden)= 0.21110E-02
rms(prec ) = 0.26811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
6.8219 2.8004 2.4463 1.8927 1.8927 1.1075 1.1075 1.0668 1.0668 0.8425
0.8425 0.7733 0.7733 0.7749 0.1660 0.6457 0.3761 0.3761 0.5387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -78025.31639503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07003983
PAW double counting = 82311.95517200 -81915.41362907
entropy T*S EENTRO = 0.13675616
eigenvalues EBANDS = -5195.63061905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26517657 eV
energy without entropy = -846.40193273 energy(sigma->0) = -846.31076195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.2556941E-03 (-0.4891949E-05)
number of electron 560.0000395 magnetization
augmentation part 41.6943554 magnetization
Broyden mixing:
rms(total) = 0.16425E-02 rms(broyden)= 0.16308E-02
rms(prec ) = 0.19988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
7.6117 2.9966 2.5338 2.2228 2.2228 1.2124 1.2124 1.0781 1.0781 0.9030
0.9030 0.8050 0.8050 0.7880 0.6431 0.6431 0.1660 0.3761 0.3761 0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -78025.71752605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06952383
PAW double counting = 82312.46700723 -81915.92549972
entropy T*S EENTRO = 0.13792295
eigenvalues EBANDS = -5195.23035910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26543226 eV
energy without entropy = -846.40335521 energy(sigma->0) = -846.31140658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) :-0.1000004E-03 (-0.1218325E-04)
number of electron 560.0000395 magnetization
augmentation part 41.6942530 magnetization
Broyden mixing:
rms(total) = 0.16056E-02 rms(broyden)= 0.15956E-02
rms(prec ) = 0.18455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
8.0196 2.9366 2.5708 2.5708 2.5035 1.3088 1.3088 1.0662 1.0662 0.9004
0.9004 0.1660 0.8574 0.7453 0.7453 0.6850 0.6850 0.3761 0.3761 0.6309
0.5244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -78026.05045922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06985869
PAW double counting = 82314.03652615 -81917.49520239
entropy T*S EENTRO = 0.13910260
eigenvalues EBANDS = -5194.89885669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26553226 eV
energy without entropy = -846.40463486 energy(sigma->0) = -846.31189979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1972347E-04 (-0.7763345E-05)
number of electron 560.0000395 magnetization
augmentation part 41.6941454 magnetization
Broyden mixing:
rms(total) = 0.11534E-02 rms(broyden)= 0.11502E-02
rms(prec ) = 0.12962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
8.0816 3.1052 2.8087 2.8087 2.6384 1.3640 1.3640 1.0496 1.0496 0.9290
0.9290 0.8259 0.8259 0.7908 0.7908 0.1660 0.3761 0.3761 0.6551 0.6551
0.6216 0.5186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -78026.12986689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07062711
PAW double counting = 82312.97574792 -81916.43393579
entropy T*S EENTRO = 0.13976053
eigenvalues EBANDS = -5194.82138347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26555198 eV
energy without entropy = -846.40531251 energy(sigma->0) = -846.31213883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.3407498E-05 (-0.7994736E-06)
number of electron 560.0000395 magnetization
augmentation part 41.6941454 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.21632761
-Hartree energ DENC = -78026.05032778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06984535
PAW double counting = 82313.77292978 -81917.23065841
entropy T*S EENTRO = 0.14006226
eigenvalues EBANDS = -5194.90090519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26555539 eV
energy without entropy = -846.40561765 energy(sigma->0) = -846.31224281
--------------------------------------------------------------------------------------------------------
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 -90.0863 2 -90.1025 3 -90.0908 4 -89.9013 5 -89.9476
6 -90.0912 7 -90.2813 8 -90.0243 9 -90.0536 10 -89.8068
11 -89.9012 12 -90.2405 13 -90.0894 14 -90.0946 15 -90.2240
16 -90.0589 17 -91.0005 18 -89.9045 19 -90.1924 20 -90.0563
21 -90.2639 22 -90.0139 23 -89.9812 24 -90.5002 25 -89.9059
26 -90.3602 27 -90.0675 28 -91.1026 29 -90.6170 30 -90.4833
31 -90.3925 32 -75.4544 33 -76.1023 34 -75.9748 35 -75.9889
36 -76.4486 37 -75.9197 38 -75.9682 39 -75.6941 40 -75.9703
41 -76.1063 42 -75.9912 43 -75.7112 44 -75.9624 45 -76.2323
46 -75.9303 47 -76.5244 48 -75.4366 49 -75.9084 50 -75.9291
51 -75.9653 52 -76.4362 53 -76.0399 54 -75.9876 55 -76.1047
56 -75.9776 57 -76.1169 58 -75.9875 59 -76.1891 60 -75.9217
61 -75.8864 62 -76.3751 63 -75.4427 64 -76.2821 65 -75.9331
66 -76.7347 67 -76.4798 68 -76.2071 69 -75.9289 70 -76.3945
71 -75.9880 72 -76.1867 73 -75.9822 74 -76.3390 75 -76.0111
76 -76.5530 77 -76.0617 78 -76.1999 79 -75.4400 80 -75.8868
81 -75.9121 82 -76.4343 83 -76.4856 84 -76.0007 85 -75.9602
86 -76.7398 87 -75.9976 88 -76.3462 89 -75.9943 90 -76.2452
91 -75.9395 92 -75.8112 93 -75.9577 94 -76.1683 95 -76.1574
96 -76.3048 97 -76.0963 98 -76.2014 99 -75.7814 100 -75.7386
101 -76.2132 102 -38.9342 103 -40.6789 104 -38.9478 105 -40.6597
106 -38.9158 107 -40.7029 108 -38.9337 109 -40.7112 110 -40.2727
111 -40.2369 112 -40.3949 113 -40.0632 114 -39.9435 115 -40.0112
116 -40.7754 117 -40.5733
E-fermi : -2.2854 XC(G=0): -6.1252 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2268 2.00000
2 -21.6874 2.00000
3 -21.6505 2.00000
4 -21.5457 2.00000
5 -21.5027 2.00000
6 -21.4315 2.00000
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10 -21.2920 2.00000
11 -21.2641 2.00000
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101 -8.5571 2.00000
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103 -8.4617 2.00000
104 -8.3262 2.00000
105 -8.2908 2.00000
106 -8.2653 2.00000
107 -8.2217 2.00000
108 -8.1272 2.00000
109 -8.0120 2.00000
110 -8.0007 2.00000
111 -7.9952 2.00000
112 -7.9675 2.00000
113 -7.9036 2.00000
114 -7.8862 2.00000
115 -7.8599 2.00000
116 -7.8236 2.00000
117 -7.8023 2.00000
118 -7.7851 2.00000
119 -7.7558 2.00000
120 -7.7131 2.00000
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122 -7.6564 2.00000
123 -7.6442 2.00000
124 -7.5954 2.00000
125 -7.5885 2.00000
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127 -7.5204 2.00000
128 -7.4850 2.00000
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130 -7.4609 2.00000
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135 -7.3140 2.00000
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148 -5.5727 2.00000
149 -5.5228 2.00000
150 -5.4814 2.00000
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154 -5.3354 2.00000
155 -5.3157 2.00000
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157 -5.2756 2.00000
158 -5.2562 2.00000
159 -5.2333 2.00000
160 -5.2210 2.00000
161 -5.2149 2.00000
162 -5.1823 2.00000
163 -5.1384 2.00000
164 -5.1213 2.00000
165 -5.0991 2.00000
166 -5.0898 2.00000
167 -5.0869 2.00000
168 -4.9925 2.00000
169 -4.9869 2.00000
170 -4.9456 2.00000
171 -4.9169 2.00000
172 -4.9001 2.00000
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175 -4.8167 2.00000
176 -4.8105 2.00000
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178 -4.7477 2.00000
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180 -4.6859 2.00000
181 -4.6677 2.00000
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183 -4.6393 2.00000
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186 -4.5634 2.00000
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194 -4.4019 2.00000
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198 -4.3263 2.00000
199 -4.3110 2.00000
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202 -4.2103 2.00000
203 -4.1860 2.00000
204 -4.1552 2.00000
205 -4.1352 2.00000
206 -4.1234 2.00000
207 -4.1010 2.00000
208 -4.0866 2.00000
209 -4.0779 2.00000
210 -4.0532 2.00000
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213 -3.9835 2.00000
214 -3.9579 2.00000
215 -3.9040 2.00000
216 -3.8668 2.00000
217 -3.8592 2.00000
218 -3.7966 2.00000
219 -3.7935 2.00000
220 -3.7675 2.00000
221 -3.7623 2.00000
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224 -3.6990 2.00000
225 -3.6646 2.00000
226 -3.6380 2.00000
227 -3.6175 2.00000
228 -3.5978 2.00000
229 -3.5918 2.00000
230 -3.5788 2.00000
231 -3.5546 2.00000
232 -3.5420 2.00000
233 -3.5362 2.00000
234 -3.5264 2.00000
235 -3.4712 2.00000
236 -3.4529 2.00000
237 -3.4052 2.00000
238 -3.3961 2.00000
239 -3.3837 2.00000
240 -3.3544 2.00000
241 -3.3496 2.00000
242 -3.3312 2.00000
243 -3.2874 2.00000
244 -3.2698 2.00000
245 -3.2574 2.00000
246 -3.2324 2.00000
247 -3.1805 2.00000
248 -3.1752 2.00000
249 -3.1499 2.00000
250 -3.1376 2.00000
251 -3.1247 2.00000
252 -3.1059 2.00000
253 -3.0777 2.00000
254 -3.0650 2.00000
255 -3.0479 2.00000
256 -3.0077 2.00000
257 -2.9822 2.00001
258 -2.9501 2.00003
259 -2.9435 2.00003
260 -2.9413 2.00004
261 -2.9267 2.00006
262 -2.8825 2.00020
263 -2.8699 2.00029
264 -2.8622 2.00035
265 -2.8412 2.00061
266 -2.7877 2.00220
267 -2.7641 2.00368
268 -2.7307 2.00720
269 -2.7041 2.01167
270 -2.6647 2.02201
271 -2.6504 2.02699
272 -2.5974 2.04983
273 -2.5322 2.07089
274 -2.5291 2.07090
275 -2.5207 2.07015
276 -2.4834 2.04815
277 -2.4387 1.96209
278 -2.4308 1.93807
279 -2.3911 1.77051
280 -2.3764 1.68903
281 2.6627 -0.00000
282 3.1307 0.00000
283 3.6713 0.00000
284 4.0575 0.00000
285 4.3896 0.00000
286 4.4128 0.00000
287 4.5208 0.00000
288 4.5990 0.00000
289 4.6405 0.00000
290 4.8468 0.00000
291 4.9491 0.00000
292 5.0406 0.00000
293 5.1212 0.00000
294 5.2993 0.00000
295 5.3092 0.00000
296 5.3912 0.00000
297 5.4192 0.00000
298 5.4475 0.00000
299 5.5521 0.00000
300 5.5575 0.00000
301 5.5988 0.00000
302 5.6902 0.00000
303 5.7821 0.00000
304 5.8423 0.00000
305 5.8679 0.00000
306 5.9410 0.00000
307 6.0156 0.00000
308 6.0850 0.00000
309 6.1530 0.00000
310 6.2063 0.00000
311 6.2509 0.00000
312 6.2928 0.00000
313 6.3397 0.00000
314 6.3796 0.00000
315 6.4180 0.00000
316 6.4576 0.00000
317 6.4840 0.00000
318 6.5044 0.00000
319 6.5430 0.00000
320 6.5692 0.00000
321 6.6036 0.00000
322 6.6191 0.00000
323 6.6494 0.00000
324 6.6938 0.00000
325 6.7077 0.00000
326 6.7509 0.00000
327 6.8009 0.00000
328 6.8097 0.00000
329 6.8747 0.00000
330 6.8803 0.00000
331 6.9325 0.00000
332 6.9365 0.00000
333 6.9601 0.00000
334 7.0020 0.00000
335 7.0381 0.00000
336 7.0611 0.00000
337 7.1001 0.00000
338 7.1200 0.00000
339 7.1909 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2077 2.00000
2 -21.7541 2.00000
3 -21.5869 2.00000
4 -21.5206 2.00000
5 -21.4862 2.00000
6 -21.4449 2.00000
7 -21.4091 2.00000
8 -21.3618 2.00000
9 -21.3048 2.00000
10 -21.2577 2.00000
11 -21.2377 2.00000
12 -21.2131 2.00000
13 -21.1771 2.00000
14 -21.1489 2.00000
15 -21.1269 2.00000
16 -21.1063 2.00000
17 -21.0468 2.00000
18 -21.0129 2.00000
19 -20.8618 2.00000
20 -20.7529 2.00000
21 -20.7451 2.00000
22 -20.7196 2.00000
23 -20.6937 2.00000
24 -20.6353 2.00000
25 -20.5114 2.00000
26 -20.4771 2.00000
27 -20.4671 2.00000
28 -20.4440 2.00000
29 -20.4153 2.00000
30 -20.3822 2.00000
31 -20.2884 2.00000
32 -20.2591 2.00000
33 -20.2472 2.00000
34 -20.1858 2.00000
35 -20.1559 2.00000
36 -20.1390 2.00000
37 -20.1336 2.00000
38 -20.0991 2.00000
39 -20.0643 2.00000
40 -20.0170 2.00000
41 -19.9917 2.00000
42 -19.9692 2.00000
43 -19.9292 2.00000
44 -19.8922 2.00000
45 -19.8668 2.00000
46 -19.8559 2.00000
47 -19.8349 2.00000
48 -19.7881 2.00000
49 -19.7751 2.00000
50 -19.7493 2.00000
51 -19.7328 2.00000
52 -19.7099 2.00000
53 -19.7037 2.00000
54 -19.6904 2.00000
55 -19.6682 2.00000
56 -19.6544 2.00000
57 -19.6470 2.00000
58 -19.6328 2.00000
59 -19.6284 2.00000
60 -19.6221 2.00000
61 -19.6123 2.00000
62 -19.6078 2.00000
63 -19.5988 2.00000
64 -19.5925 2.00000
65 -19.5769 2.00000
66 -19.5611 2.00000
67 -19.5507 2.00000
68 -19.5296 2.00000
69 -19.5259 2.00000
70 -19.4316 2.00000
71 -11.3037 2.00000
72 -11.2167 2.00000
73 -11.0151 2.00000
74 -10.9103 2.00000
75 -10.8733 2.00000
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77 -10.5036 2.00000
78 -10.4933 2.00000
79 -10.4774 2.00000
80 -10.4485 2.00000
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84 -10.1864 2.00000
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86 -9.8263 2.00000
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90 -9.1444 2.00000
91 -9.1139 2.00000
92 -9.0973 2.00000
93 -9.0815 2.00000
94 -9.0603 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 57453.40995 57415.92549-68850.30770 -15.44949 305.72882 -145.49425
Hartree 67561.88626 67195.44204-56730.62053 23.09309 302.32291 -35.18191
E(xc) -2611.23217 -2609.49237 -2610.88788 0.80371 -0.15765 -0.31816
Local ************************117695.24068 14.98899 -611.80718 137.71352
n-local -804.73110 -796.36719 -780.62302 -9.90299 -1.05787 -4.66587
augment 337.30879 331.53468 328.78956 -0.23376 0.40159 3.14888
Kinetic 10560.62953 10467.93011 10424.60855 -5.73209 5.36923 47.01242
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0814684 -26.0542047 -40.2031368 7.5674595 0.7998484 2.2146163
in kB -11.5825431 -18.7653230 -28.9559730 5.4503994 0.5760841 1.5950589
external PRESSURE = -19.7679464 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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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.685E+01 -.146E+03 -.322E+03 -.359E+00 0.167E+03 0.335E+03 0.718E+01 -.211E+02 -.136E+02 -.103E-02 -.416E-02 0.863E-02
-.310E+02 0.590E+02 0.146E+03 0.362E+02 -.741E+02 -.134E+03 -.530E+01 0.152E+02 -.119E+02 -.525E-03 0.103E-02 0.925E-02
0.134E+02 0.211E+03 -.903E+03 -.195E+02 -.234E+03 0.918E+03 0.609E+01 0.224E+02 -.158E+02 -.207E-02 0.102E-01 0.102E-01
-.146E+02 -.616E+02 0.290E+03 0.180E+02 0.779E+02 -.299E+03 -.337E+01 -.163E+02 0.897E+01 -.714E-03 -.351E-03 0.933E-02
0.754E+02 0.127E+03 -.994E+03 -.871E+02 -.130E+03 0.102E+04 0.118E+02 0.333E+01 -.295E+02 0.416E-02 0.498E-02 0.625E-02
0.710E+02 -.473E+02 0.904E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.574E-03 -.419E-03 -.101E-01
0.449E+02 -.579E+02 -.111E+03 -.560E+02 0.701E+02 0.126E+03 0.109E+02 -.122E+02 -.153E+02 -.486E-03 -.162E-02 0.784E-02
0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 -.149E-02 -.709E-03 0.747E-02
-.555E+01 0.476E+01 -.490E+03 0.594E+01 -.199E+02 0.480E+03 -.385E+00 0.151E+02 0.106E+02 -.424E-02 -.216E-02 0.751E-02
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.348E-03 -.202E-03 -.902E-02
-.606E+02 -.367E+02 0.806E+02 0.757E+02 0.487E+02 -.936E+02 -.151E+02 -.119E+02 0.130E+02 -.123E-02 0.184E-02 0.772E-02
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.465E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.603E-03 0.289E-02 0.100E-01
-.105E+03 0.600E+02 -.647E+03 0.124E+03 -.677E+02 0.655E+03 -.184E+02 0.763E+01 -.730E+01 -.111E-02 0.708E-02 0.606E-02
0.445E+01 0.490E+02 0.702E+03 -.451E+01 -.641E+02 -.705E+03 0.160E+00 0.151E+02 0.361E+01 -.556E-03 0.139E-03 0.208E-02
0.464E+02 0.623E+02 -.182E+03 -.605E+02 -.755E+02 0.166E+03 0.132E+02 0.134E+02 0.176E+02 0.147E-03 0.317E-02 0.550E-02
0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.415E+01 -.721E-03 0.149E-02 0.312E-02
0.259E+02 0.151E+02 -.389E+03 -.361E+02 -.846E+01 0.401E+03 0.101E+02 -.659E+01 -.120E+02 -.265E-02 0.424E-02 0.704E-02
-.361E+02 0.228E+02 0.127E+03 0.458E+02 -.303E+02 -.113E+03 -.973E+01 0.740E+01 -.144E+02 -.101E-02 -.738E-03 0.857E-02
0.525E+02 -.109E+03 -.645E+03 -.703E+02 0.110E+03 0.626E+03 0.178E+02 -.704E+00 0.194E+02 -.442E-03 -.170E-01 0.315E-01
-.233E+02 -.527E+02 0.302E+03 0.290E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.968E-03 0.211E-04 0.842E-02
0.525E+02 -.139E+03 -.815E+03 -.262E+02 0.125E+03 0.808E+03 -.259E+02 0.127E+02 0.583E+01 0.139E-01 -.739E-02 0.182E-01
0.562E+02 0.979E+02 -.912E+03 -.640E+02 -.101E+03 0.923E+03 0.792E+01 0.299E+01 -.117E+02 0.194E-01 0.104E-01 0.261E-01
0.153E+01 -.876E+01 -.495E+03 -.220E+02 0.339E+02 0.487E+03 0.204E+02 -.251E+02 0.792E+01 0.169E-02 -.230E-02 0.128E-01
-.898E+02 -.172E+03 -.943E+03 0.118E+03 0.166E+03 0.969E+03 -.281E+02 0.632E+01 -.264E+02 -.829E-02 -.111E-01 0.110E-01
-.101E+03 0.723E+01 -.922E+03 0.123E+03 0.237E+02 0.932E+03 -.220E+02 -.309E+02 -.104E+02 -.331E-02 -.504E-02 0.993E-02
0.883E+02 -.150E+03 -.694E+03 -.100E+03 0.174E+03 0.668E+03 0.120E+02 -.232E+02 0.260E+02 0.380E-02 -.430E-02 0.639E-02
-.105E+03 0.950E+02 -.908E+03 0.964E+02 -.127E+03 0.925E+03 0.871E+01 0.323E+02 -.181E+02 -.408E-02 -.909E-03 -.616E-03
0.151E+03 -.130E+03 -.861E+03 -.183E+03 0.144E+03 0.843E+03 0.307E+02 -.145E+02 0.167E+02 0.243E-01 -.193E-01 0.263E-02
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.488E-03 0.147E-02 -.124E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.531E-03 -.206E-03 -.231E-02
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.929E-03 0.184E-02 -.142E-02
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.428E-03 -.285E-04 -.204E-02
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.265E-03 0.114E-02 -.127E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.139E-03 -.106E-03 -.230E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.334E-03 0.113E-02 -.132E-02
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.107E-03 -.456E-04 -.216E-02
-.303E+02 0.424E+02 -.291E+02 0.358E+02 -.458E+02 0.246E+02 -.543E+01 0.348E+01 0.443E+01 -.201E-03 0.204E-04 0.177E-02
0.466E+02 0.543E+02 -.947E+02 -.525E+02 -.589E+02 0.913E+02 0.583E+01 0.463E+01 0.338E+01 0.442E-03 0.137E-02 0.804E-03
0.485E+02 -.762E+02 -.144E+03 -.535E+02 0.827E+02 0.144E+03 0.508E+01 -.647E+01 0.626E+00 -.123E-02 0.400E-04 0.137E-02
-.248E+02 0.749E+02 -.160E+03 0.272E+02 -.826E+02 0.161E+03 -.235E+01 0.773E+01 -.345E+00 -.900E-04 -.120E-03 0.109E-02
0.287E+02 -.416E+01 -.197E+03 -.330E+02 0.162E+01 0.203E+03 0.430E+01 0.254E+01 -.646E+01 -.307E-03 -.119E-02 0.198E-02
-.800E+02 -.495E+02 -.152E+03 0.866E+02 0.544E+02 0.152E+03 -.658E+01 -.500E+01 -.384E+00 -.138E-01 -.113E-01 -.898E-04
-.117E+02 -.147E+02 -.200E+03 0.153E+02 0.145E+02 0.211E+03 -.300E+01 0.404E-01 -.881E+01 0.390E-02 -.359E-02 -.556E-02
0.500E+02 -.687E+02 -.205E+03 -.533E+02 0.737E+02 0.214E+03 0.265E+01 -.414E+01 -.792E+01 0.295E-02 -.230E-02 0.225E-02
-----------------------------------------------------------------------------------------------
-.990E+02 -.780E+02 0.479E+02 0.355E-12 -.995E-13 -.310E-11 0.990E+02 0.781E+02 -.484E+02 0.366E-01 -.811E-01 0.619E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.033524 0.068549 0.007142
3.59852 1.21201 7.19910 -0.076065 -0.055245 0.027962
2.96241 0.87522 14.28381 -0.089157 -0.069848 -0.229557
0.93550 3.87752 3.50982 -0.020233 -0.008509 0.089588
0.86725 3.72603 10.84013 -0.137372 0.329036 -0.636823
3.38170 3.61775 5.35951 0.014478 0.011176 0.068736
3.33779 3.41317 12.58688 0.011670 -0.134171 -0.099749
1.21249 6.15458 8.95201 -0.049154 -0.146352 0.101805
3.65594 6.08705 7.18763 0.006898 0.018694 0.114770
3.10750 5.80630 14.40310 -0.044462 0.024292 0.201264
1.06302 8.73520 3.43736 0.012666 -0.006539 0.093543
0.81718 8.54004 10.86348 0.272107 -0.102493 -0.085510
3.46113 8.49872 5.35635 -0.001563 -0.047518 0.091566
3.32563 8.19624 12.62768 0.087363 0.107057 -0.082596
6.04509 1.69179 9.06343 0.068641 -0.085577 -0.246387
8.42924 0.96791 7.22369 0.088362 -0.004477 -0.008242
7.90358 1.20125 14.46093 0.053247 0.019184 0.042597
5.77098 3.59982 3.48316 0.013034 0.024364 0.075418
5.80366 4.14238 10.80307 -0.169627 0.868778 -0.257870
8.20936 3.39079 5.37960 0.035346 -0.002398 0.100958
8.12452 3.44522 12.56205 0.040387 0.015673 -0.073558
6.11699 6.61877 9.02632 -0.045812 -0.070372 0.090814
8.49158 5.89577 7.15046 0.003995 0.031373 0.082931
7.91068 6.40478 15.29908 -0.332838 -0.022518 0.239191
5.84218 8.47711 3.46119 0.001175 0.015091 0.083654
5.70641 9.01642 10.85556 0.433782 -0.690105 0.588165
8.30775 8.28976 5.30811 0.004754 -0.009083 0.123935
8.14925 8.33111 12.77774 -0.017152 0.194818 -0.085293
9.38841 3.77926 15.24715 0.019540 -0.045609 -0.024850
5.26597 2.18684 15.27482 -0.040801 0.345358 0.288887
5.76878 4.92788 16.85555 0.505834 -0.263073 -0.526595
0.65333 0.17188 2.42458 -0.008503 -0.011780 -0.033167
0.74994 0.30361 10.27605 -0.111845 -0.019351 -0.038814
2.89341 2.36961 6.29161 -0.001514 0.040120 -0.019844
2.95828 1.84313 12.95871 0.001924 0.056887 -0.058197
1.46045 2.64167 2.52413 0.009676 0.006985 -0.044137
1.47769 2.71859 9.72552 -0.030512 -0.100402 -0.023419
4.03057 4.79419 6.27937 0.011502 -0.108281 -0.059661
3.46510 4.29824 13.95132 -0.078688 0.021966 -0.041292
4.48867 3.03385 4.31613 0.056071 -0.022269 -0.049494
4.32554 3.67707 11.26406 -0.505744 -0.644383 1.321185
2.12600 4.26732 4.55778 -0.072760 0.019189 -0.053159
1.89159 3.96789 12.04183 0.023993 -0.009897 0.076589
2.56083 0.70821 8.35057 0.043476 -0.003647 -0.026352
1.47743 0.70850 14.92579 -0.157215 0.039909 0.118341
0.09234 1.43359 7.87808 -0.027920 0.020973 -0.032743
8.73179 2.25405 15.42301 0.044882 -0.020745 0.012248
0.45069 5.09392 2.57366 0.008543 -0.001894 -0.019307
0.64666 5.15975 10.10701 -0.249577 0.127292 -0.349240
2.96019 7.25541 6.28748 -0.022640 0.083303 -0.068428
3.66527 6.71747 13.17187 -0.071006 -0.001763 -0.125957
1.57142 7.45479 2.50207 0.003737 -0.013780 -0.035695
1.35941 7.60751 9.65855 -0.037057 0.097788 0.047189
4.06550 9.69238 6.28906 0.019389 -0.063681 -0.041642
3.64137 9.20985 13.86194 0.040742 -0.079503 -0.067171
4.59993 7.91068 4.35144 0.057613 0.007428 -0.044161
4.24174 8.50351 11.33393 0.297031 0.164171 -0.293746
2.23129 9.13437 4.50555 -0.068544 0.021294 -0.054484
1.77934 8.43195 12.17482 -0.033216 0.036595 0.044258
2.65578 5.64968 8.40041 0.031037 0.020763 -0.055882
0.23574 6.28246 7.66394 0.003172 0.044888 -0.056822
8.97508 5.25083 15.89687 0.146475 0.102084 0.106945
5.39286 9.64919 2.45196 0.026344 -0.018900 -0.028092
5.56414 0.80571 10.34677 0.082082 -0.061092 0.271635
7.92117 1.92295 6.01240 -0.027203 0.063527 -0.027049
7.62298 1.95497 13.03037 -0.058483 0.045764 -0.025826
6.29447 2.33133 2.54012 -0.008485 -0.006708 -0.033651
6.37552 3.18754 9.61375 0.060977 -0.046763 0.206862
8.52188 4.35878 6.64657 -0.010950 -0.108487 -0.088432
8.94681 4.18365 13.72988 0.002088 -0.013290 -0.041585
9.45771 3.23266 4.35854 0.093689 -0.016639 -0.080023
9.17844 3.20512 11.41567 1.143149 -0.307369 -1.751261
6.93539 3.97313 4.56129 -0.071054 0.019651 -0.052890
6.84000 4.25819 12.05573 -0.029222 0.010060 -0.014524
7.34988 0.97375 8.43341 -0.109662 0.029531 0.076514
6.49007 1.04263 15.29384 -0.044965 -0.038363 0.037657
4.90850 1.83569 7.92020 0.047581 0.016802 0.062683
3.83549 1.45778 15.53398 0.039525 0.071449 0.091834
5.35614 4.78866 2.48025 0.013253 0.010248 -0.046415
5.68422 5.66589 10.26642 -0.191667 0.029234 -0.306128
8.00619 6.80270 5.89388 -0.018992 0.075040 -0.068048
8.05322 6.99259 13.74567 0.002412 -0.021479 0.061977
6.33458 7.19421 2.52223 0.011519 0.002221 -0.031626
6.27448 8.11851 9.63065 -0.017397 0.125167 -0.045194
8.62408 9.22829 6.60010 0.000977 -0.074651 -0.062623
8.60512 9.53838 13.92092 -0.093958 -0.067807 0.053817
9.55504 8.15649 4.28762 0.095511 -0.006764 -0.075121
9.08290 8.09782 11.38952 -0.888787 0.237224 1.984871
7.03777 8.88650 4.49301 -0.088253 0.049089 -0.078208
6.71628 8.84229 12.16964 -0.093619 0.012423 -0.057420
7.51958 6.08489 8.43223 -0.013600 -0.011914 -0.017668
6.44701 5.71228 15.53978 0.054766 -0.101741 0.303585
5.02470 6.66391 7.83341 -0.026800 0.017682 -0.073528
3.94507 5.95987 15.80442 0.463792 -0.869536 -1.625721
5.32975 3.42172 16.32402 0.167695 0.037174 0.098189
5.27784 2.68193 13.69734 -0.035001 0.028536 0.064722
8.10222 7.61846 16.39185 0.159701 0.106737 -0.022445
1.17327 3.57383 15.76058 -0.046185 0.032160 -0.013428
1.57790 6.31956 14.64939 -0.091857 0.020961 -0.050440
6.99261 4.52885 17.95448 -0.065578 0.062793 -0.282610
4.77193 5.72783 17.93084 -0.525041 -0.057085 -1.288777
0.96103 1.11568 2.52083 -0.001084 -0.005308 0.005236
1.90207 2.92574 1.70741 0.006403 -0.012257 0.019510
0.89076 5.98822 2.57460 -0.001450 -0.010279 0.010763
2.00258 7.70348 1.66802 0.000628 -0.009912 0.035265
5.72800 0.84158 2.53904 0.001258 -0.014646 -0.012533
6.67070 2.59686 1.68494 0.001088 -0.006146 0.023655
5.73064 5.71084 2.54542 0.005561 -0.008192 0.007808
6.72419 7.44694 1.66909 0.007625 -0.013508 0.031055
5.97092 2.23156 13.16476 0.004314 0.004042 -0.032851
0.79507 0.15598 14.49859 -0.028763 -0.018792 -0.023247
7.49225 8.36963 16.29059 0.055836 0.000636 0.057574
1.43689 2.62898 15.78861 -0.017038 0.063383 -0.002192
1.08561 5.99861 15.42836 0.049804 0.005898 -0.044961
7.75160 5.13568 17.98257 0.072394 -0.026661 -0.042512
5.09400 5.71212 18.81528 0.676006 -0.132557 1.542461
3.64927 6.38976 16.58943 -0.678922 0.789603 1.209515
-----------------------------------------------------------------------------------
total drift: 0.026720 0.025183 0.064762
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2655553914 eV
energy without entropy= -846.4056176472 energy(sigma->0) = -846.31224281
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.993 0.510 2.135
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 0.927 0.472 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.990 0.506 2.126
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.626 0.996 0.525 2.147
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.010
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 0.886 0.427 1.911
29 0.623 0.958 0.477 2.058
30 0.622 0.963 0.485 2.069
31 0.604 0.901 0.434 1.939
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 3.003 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.246
44 1.235 2.992 0.006 4.232
45 1.238 2.974 0.010 4.222
46 1.230 3.006 0.005 4.241
47 1.236 2.963 0.006 4.205
48 1.239 2.973 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.993 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.003 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 2.957 0.006 4.202
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 2.990 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 2.998 0.007 4.246
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 2.953 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.243 2.976 0.008 4.226
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.228 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.944 0.005 4.182
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.006 4.199
89 1.233 2.994 0.005 4.232
90 1.229 2.979 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.239 2.965 0.006 4.210
93 1.230 3.008 0.005 4.243
94 1.238 3.007 0.010 4.255
95 1.226 2.990 0.004 4.220
96 1.246 2.979 0.011 4.235
97 1.244 2.953 0.011 4.208
98 1.245 2.955 0.011 4.212
99 1.242 2.965 0.010 4.218
100 1.247 2.933 0.010 4.191
101 1.247 2.968 0.012 4.226
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 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.160
116 0.164 0.007 0.001 0.171
117 0.159 0.007 0.001 0.166
--------------------------------------------------
tot 108.13 239.29 16.07 363.49
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): 1087.857
User time (sec): 880.966
System time (sec): 206.891
Elapsed time (sec): 1088.070
Maximum memory used (kb): 944536.
Average memory used (kb): N/A
Minor page faults: 329620
Major page faults: 0
Voluntary context switches: 24391