./iterations/neb0_image07_iter60_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 16:21:07
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.610- 55 1.63 45 1.63 78 1.63 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.595 0.614- 39 1.61 94 1.64 51 1.64 99 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.660 0.654- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.855 0.546- 90 1.64 82 1.65 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.539 0.225 0.652- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.593 0.505 0.719- 95 1.65 92 1.67 101 1.68 100 1.68
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.188 0.552- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.353 0.440 0.594- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.373 0.688 0.561- 14 1.61 10 1.64
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.591- 3 1.63 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.922 0.541 0.679- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.109 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.663- 30 1.62 3 1.63
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.825 0.719 0.587- 28 1.65 24 1.66
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.880 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.587 0.664- 24 1.63 31 1.67
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.608 0.673- 117 0.98 10 1.64
95 0.550 0.349 0.698- 30 1.61 31 1.65
96 0.541 0.277 0.585- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.160 0.650 0.625- 114 0.98 10 1.64
100 0.720 0.466 0.765- 115 0.97 31 1.68
101 0.489 0.584 0.765- 116 0.98 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.230 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.771 0.860 0.696- 97 0.97
113 0.147 0.272 0.674- 98 0.98
114 0.112 0.615 0.658- 99 0.98
115 0.798 0.527 0.767- 100 0.97
116 0.527 0.584 0.804- 101 0.98
117 0.372 0.655 0.707- 94 0.98
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
0.302770420 0.089622310 0.609605110
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341812260 0.348496660 0.536555370
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.317260500 0.594949390 0.613911990
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340663530 0.841881150 0.538716260
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809426320 0.124256060 0.617693010
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833661530 0.353684220 0.536150010
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813258790 0.659530800 0.653873280
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835163820 0.855297270 0.545700370
0.963051320 0.389037380 0.650896350
0.539033410 0.225457750 0.652393300
0.593318040 0.505094750 0.719006040
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.302994400 0.187619380 0.552442840
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.352997300 0.440417720 0.594484030
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193584500 0.406392810 0.513942850
0.262802610 0.072679470 0.356440280
0.150311960 0.073096180 0.637310550
0.009476160 0.147120430 0.336272340
0.897208810 0.231157000 0.658439770
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.373338880 0.688495420 0.560842470
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374261940 0.945311150 0.591462710
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182050210 0.866868580 0.519864530
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.922370790 0.540709370 0.678915060
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781245600 0.201296760 0.556417450
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918144010 0.429314970 0.585958040
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701821130 0.437416510 0.514506390
0.754273190 0.099930330 0.359976310
0.664650850 0.109215040 0.653375890
0.503729170 0.188385610 0.338070050
0.392005370 0.151383300 0.662783720
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.824963840 0.718966610 0.587476210
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.879859890 0.978760070 0.594925470
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688616980 0.907633320 0.519406120
0.771688900 0.624455430 0.359925960
0.664059660 0.587078600 0.663914610
0.515654500 0.683876040 0.334365410
0.405547350 0.608068380 0.673028100
0.549980310 0.349410750 0.697585830
0.541142410 0.276713700 0.585299230
0.835404650 0.784937610 0.699796180
0.119958470 0.368385010 0.672702620
0.160380400 0.649783420 0.624920680
0.720006580 0.465553610 0.764797260
0.489003580 0.584276600 0.765330470
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
0.611452630 0.229845220 0.562443270
0.081105240 0.015911000 0.618892040
0.770510160 0.860273700 0.696366110
0.147306850 0.271593680 0.673934440
0.111961860 0.615470210 0.658495510
0.797934300 0.527461500 0.766547850
0.527176730 0.584028790 0.803962450
0.372467760 0.654778770 0.707425030
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
0.30277042 0.08962231 0.60960511
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34181226 0.34849666 0.53655537
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31726050 0.59494939 0.61391199
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34066353 0.84188115 0.53871626
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80942632 0.12425606 0.61769301
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83366153 0.35368422 0.53615001
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81325879 0.65953080 0.65387328
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83516382 0.85529727 0.54570037
0.96305132 0.38903738 0.65089635
0.53903341 0.22545775 0.65239330
0.59331804 0.50509475 0.71900604
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30299440 0.18761938 0.55244284
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35299730 0.44041772 0.59448403
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19358450 0.40639281 0.51394285
0.26280261 0.07267947 0.35644028
0.15031196 0.07309618 0.63731055
0.00947616 0.14712043 0.33627234
0.89720881 0.23115700 0.65843977
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37333888 0.68849542 0.56084247
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37426194 0.94531115 0.59146271
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18205021 0.86686858 0.51986453
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92237079 0.54070937 0.67891506
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78124560 0.20129676 0.55641745
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91814401 0.42931497 0.58595804
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70182113 0.43741651 0.51450639
0.75427319 0.09993033 0.35997631
0.66465085 0.10921504 0.65337589
0.50372917 0.18838561 0.33807005
0.39200537 0.15138330 0.66278372
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82496384 0.71896661 0.58747621
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87985989 0.97876007 0.59492547
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68861698 0.90763332 0.51940612
0.77168890 0.62445543 0.35992596
0.66405966 0.58707860 0.66391461
0.51565450 0.68387604 0.33436541
0.40554735 0.60806838 0.67302810
0.54998031 0.34941075 0.69758583
0.54114241 0.27671370 0.58529923
0.83540465 0.78493761 0.69979618
0.11995847 0.36838501 0.67270262
0.16038040 0.64978342 0.62492068
0.72000658 0.46555361 0.76479726
0.48900358 0.58427660 0.76533047
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
0.61145263 0.22984522 0.56244327
0.08110524 0.01591100 0.61889204
0.77051016 0.86027370 0.69636611
0.14730685 0.27159368 0.67393444
0.11196186 0.61547021 0.65849551
0.79793430 0.52746150 0.76654785
0.52717673 0.58402879 0.80396245
0.37246776 0.65477877 0.70742503
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95029186 0.87330847 14.28163344
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33072804 3.39586297 12.57024751
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09148784 5.79737724 14.38253365
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31953445 8.20355933 12.62087215
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88730908 1.21079081 14.47111418
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12346472 3.44641222 12.56075087
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92465389 6.42667917 15.31873396
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13810351 8.33429029 12.78449364
9.38428024 3.79090472 15.24899140
5.25251404 2.19693246 15.28406147
5.78148084 4.92180487 16.84464342
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95247439 1.82822328 12.94245407
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.43971865 4.29157120 13.92738162
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88634932 3.96002159 12.04048863
2.56083273 0.70821201 8.35056882
1.46468784 0.71227257 14.93070763
0.09233874 1.43358855 7.87808077
8.74268975 2.25246778 15.42571623
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.63793352 6.70891969 13.13923792
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64692811 9.21141435 13.85659910
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77395550 8.44704484 12.17921985
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.98787614 5.26884513 15.90540477
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61270712 1.96150004 13.03556997
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94668904 4.18338245 13.72763745
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83876967 4.26232645 12.05369106
7.34987933 0.97375311 8.43340980
6.47657057 1.06422630 15.30708127
4.90849823 1.83568967 7.92019695
3.81982577 1.47512732 15.52748490
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.03871165 7.00584072 13.76320466
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.57363632 9.53735133 13.93772354
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71010421 8.84426951 12.16848037
7.51958358 6.08489354 8.43223021
6.47080983 5.72068174 15.55397903
5.02470246 6.66390697 7.83340583
3.95178315 5.92521288 15.76748696
5.35918413 3.40477016 16.34281760
5.27306481 2.69638684 13.71220306
8.14045024 7.64868325 16.39460097
1.16891372 3.58966142 15.75986172
1.56279794 6.33169758 14.64044172
7.01597452 4.53650335 17.91742547
4.76500736 5.69337816 17.92991735
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
5.95819009 2.23968537 13.17674095
0.79031541 0.15504188 14.49920467
7.50809756 8.38278222 16.31424239
1.43540508 2.64649573 15.78872040
1.09099219 5.99733868 15.42702209
7.77532716 5.13975364 17.95843773
5.13697875 5.69096342 18.83497501
3.62944504 6.38037386 16.57332723
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1363 (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) : 0.4237864E+04 (-0.2386327E+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 = 46050.24794928
-Hartree energ DENC = -76156.50003326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07612029
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01947995
eigenvalues EBANDS = -1929.00095863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.86351414 eV
energy without entropy = 4237.88299409 energy(sigma->0) = 4237.87000746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4666746E+04 (-0.4569009E+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 = 46050.24794928
-Hartree energ DENC = -76156.50003326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07612029
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01446230
eigenvalues EBANDS = -6595.78070700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.88229199 eV
energy without entropy = -428.89675429 energy(sigma->0) = -428.88711275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139090E+03 (-0.5116842E+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 = 46050.24794928
-Hartree energ DENC = -76156.50003326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07612029
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05368353
eigenvalues EBANDS = -7109.72892107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.79128482 eV
energy without entropy = -942.84496835 energy(sigma->0) = -942.80917933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224465E+02 (-0.1219898E+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 = 46050.24794928
-Hartree energ DENC = -76156.50003326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07612029
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05856116
eigenvalues EBANDS = -7121.97844636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.03593248 eV
energy without entropy = -955.09449364 energy(sigma->0) = -955.05545286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4012140E+00 (-0.4006834E+00)
number of electron 560.0000285 magnetization
augmentation part 51.8956125 magnetization
Broyden mixing:
rms(total) = 0.81216E+01 rms(broyden)= 0.81160E+01
rms(prec ) = 0.84337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -76156.50003326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07612029
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05693676
eigenvalues EBANDS = -7122.37803598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.43714650 eV
energy without entropy = -955.49408326 energy(sigma->0) = -955.45612542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081166E+03 (-0.4705769E+02)
number of electron 560.0000247 magnetization
augmentation part 42.2589847 magnetization
Broyden mixing:
rms(total) = 0.37584E+01 rms(broyden)= 0.37561E+01
rms(prec ) = 0.37917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -77477.18270140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91045640
PAW double counting = 45883.75418580 -45487.12717107
entropy T*S EENTRO = 0.11903951
eigenvalues EBANDS = -5753.75950608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.32057656 eV
energy without entropy = -847.43961606 energy(sigma->0) = -847.36025639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4865329E+00 (-0.1455178E+01)
number of electron 560.0000246 magnetization
augmentation part 41.5705913 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.2769 1.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -77699.43461503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.05296093
PAW double counting = 65499.36930404 -65102.43752611
entropy T*S EENTRO = 0.10468123
eigenvalues EBANDS = -5542.45396904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83404370 eV
energy without entropy = -846.93872493 energy(sigma->0) = -846.86893744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.2750108E+00 (-0.9448642E-01)
number of electron 560.0000248 magnetization
augmentation part 41.7773555 magnetization
Broyden mixing:
rms(total) = 0.62593E+00 rms(broyden)= 0.62575E+00
rms(prec ) = 0.64702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
1.0549 1.0549 2.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -77810.64898785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00579265
PAW double counting = 75479.49376111 -75082.60428195
entropy T*S EENTRO = 0.07886019
eigenvalues EBANDS = -5434.84929728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55903286 eV
energy without entropy = -846.63789304 energy(sigma->0) = -846.58531959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.1409608E+00 (-0.9140399E-01)
number of electron 560.0000246 magnetization
augmentation part 41.7396297 magnetization
Broyden mixing:
rms(total) = 0.15596E+00 rms(broyden)= 0.15567E+00
rms(prec ) = 0.17269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
2.5181 1.1045 1.1045 0.7225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -77924.99832184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.85654112
PAW double counting = 82209.74429190 -81813.32140771
entropy T*S EENTRO = 0.06970159
eigenvalues EBANDS = -5324.73399738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41807204 eV
energy without entropy = -846.48777363 energy(sigma->0) = -846.44130590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2820699E-01 (-0.2616859E-01)
number of electron 560.0000246 magnetization
augmentation part 41.6989530 magnetization
Broyden mixing:
rms(total) = 0.12121E+00 rms(broyden)= 0.12075E+00
rms(prec ) = 0.13757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
2.5213 1.1260 1.1260 0.7112 0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -77962.71797148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28578013
PAW double counting = 83333.97501614 -82937.64678660
entropy T*S EENTRO = 0.10308324
eigenvalues EBANDS = -5288.35410675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38986505 eV
energy without entropy = -846.49294828 energy(sigma->0) = -846.42422613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.7496586E-02 (-0.7650100E-02)
number of electron 560.0000247 magnetization
augmentation part 41.6871541 magnetization
Broyden mixing:
rms(total) = 0.12069E+00 rms(broyden)= 0.12021E+00
rms(prec ) = 0.13604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
2.5537 1.1481 1.1481 0.8510 0.8510 0.3132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -77970.65418428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41133099
PAW double counting = 83181.78251274 -82785.42997109
entropy T*S EENTRO = 0.10280423
eigenvalues EBANDS = -5280.55998131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38236846 eV
energy without entropy = -846.48517269 energy(sigma->0) = -846.41663654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.1072166E-01 (-0.4157439E-02)
number of electron 560.0000246 magnetization
augmentation part 41.6874286 magnetization
Broyden mixing:
rms(total) = 0.96724E-01 rms(broyden)= 0.96163E-01
rms(prec ) = 0.11023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
2.5391 1.7700 0.9770 0.9770 0.5929 0.5929 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -77984.11420586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55237089
PAW double counting = 83018.15170283 -82621.74816494
entropy T*S EENTRO = 0.11226496
eigenvalues EBANDS = -5267.31217827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39309012 eV
energy without entropy = -846.50535507 energy(sigma->0) = -846.43051177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.2683806E-01 (-0.8947538E-03)
number of electron 560.0000246 magnetization
augmentation part 41.6772935 magnetization
Broyden mixing:
rms(total) = 0.42846E-01 rms(broyden)= 0.42759E-01
rms(prec ) = 0.54495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
2.5383 2.0261 0.9939 0.9939 0.7926 0.7926 0.5533 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -77997.57778178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72722875
PAW double counting = 82644.72903642 -82248.26457628
entropy T*S EENTRO = 0.12032469
eigenvalues EBANDS = -5254.06560413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36625206 eV
energy without entropy = -846.48657674 energy(sigma->0) = -846.40636029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1416127E-01 (-0.8056663E-02)
number of electron 560.0000247 magnetization
augmentation part 41.6804559 magnetization
Broyden mixing:
rms(total) = 0.15382E+00 rms(broyden)= 0.15314E+00
rms(prec ) = 0.17790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1043
2.5297 2.3251 0.9938 0.9938 0.9320 0.9320 0.4430 0.4430 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78008.88158419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77883340
PAW double counting = 82500.22072002 -82103.70997755
entropy T*S EENTRO = 0.11391426
eigenvalues EBANDS = -5242.86743953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38041333 eV
energy without entropy = -846.49432758 energy(sigma->0) = -846.41838475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) : 0.1992644E-01 (-0.1159437E-02)
number of electron 560.0000244 magnetization
augmentation part 41.6800418 magnetization
Broyden mixing:
rms(total) = 0.56630E-01 rms(broyden)= 0.54979E-01
rms(prec ) = 0.65184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
2.5703 2.4023 1.0912 1.0912 0.9503 0.6530 0.6530 0.3338 0.3626 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78018.87226539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82918160
PAW double counting = 82405.43983661 -82008.90301444
entropy T*S EENTRO = 0.13179853
eigenvalues EBANDS = -5232.95114408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36048689 eV
energy without entropy = -846.49228542 energy(sigma->0) = -846.40441973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1406889E-02 (-0.1267451E-02)
number of electron 560.0000246 magnetization
augmentation part 41.6817667 magnetization
Broyden mixing:
rms(total) = 0.17798E-01 rms(broyden)= 0.17463E-01
rms(prec ) = 0.25646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0516
2.5726 2.5726 1.0965 1.0965 0.9418 0.9418 0.6264 0.6264 0.3355 0.3787
0.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78021.32489023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83363746
PAW double counting = 82380.68103158 -81984.12947847
entropy T*S EENTRO = 0.12760866
eigenvalues EBANDS = -5230.51492305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36189378 eV
energy without entropy = -846.48950244 energy(sigma->0) = -846.40443000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1702166E-02 (-0.5237893E-03)
number of electron 560.0000246 magnetization
augmentation part 41.6835409 magnetization
Broyden mixing:
rms(total) = 0.41969E-01 rms(broyden)= 0.41864E-01
rms(prec ) = 0.49854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
2.6442 2.6442 1.4851 1.1111 1.1111 1.0185 0.6916 0.6916 0.3713 0.3713
0.4719 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78029.60738864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86309650
PAW double counting = 82352.22070259 -81955.65608589
entropy T*S EENTRO = 0.12912088
eigenvalues EBANDS = -5222.27816167
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36359595 eV
energy without entropy = -846.49271683 energy(sigma->0) = -846.40663624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) :-0.9972118E-03 (-0.9167204E-03)
number of electron 560.0000246 magnetization
augmentation part 41.6823015 magnetization
Broyden mixing:
rms(total) = 0.20677E-01 rms(broyden)= 0.20253E-01
rms(prec ) = 0.25506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
3.0053 2.6052 1.7966 1.1295 1.1295 1.0476 0.6945 0.6945 0.6152 0.6152
0.3335 0.3659 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78039.81896055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90374086
PAW double counting = 82357.54309018 -81960.97535167
entropy T*S EENTRO = 0.13534832
eigenvalues EBANDS = -5212.11758057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36459316 eV
energy without entropy = -846.49994148 energy(sigma->0) = -846.40970927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2978437E-02 (-0.2252992E-03)
number of electron 560.0000245 magnetization
augmentation part 41.6812822 magnetization
Broyden mixing:
rms(total) = 0.25873E-01 rms(broyden)= 0.25807E-01
rms(prec ) = 0.30121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
3.5491 2.4558 2.3123 1.1417 1.1417 1.1202 1.0093 0.6814 0.6814 0.5098
0.5098 0.3678 0.3678 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78046.81320072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92987686
PAW double counting = 82366.88096428 -81970.31313643
entropy T*S EENTRO = 0.13844057
eigenvalues EBANDS = -5205.15563643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36757160 eV
energy without entropy = -846.50601216 energy(sigma->0) = -846.41371845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) :-0.2281276E-02 (-0.1930848E-03)
number of electron 560.0000245 magnetization
augmentation part 41.6817436 magnetization
Broyden mixing:
rms(total) = 0.75971E-02 rms(broyden)= 0.74426E-02
rms(prec ) = 0.91916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
4.2149 2.5214 2.5214 1.1736 1.1736 1.0475 1.0475 0.6859 0.6859 0.6551
0.6551 0.3676 0.3676 0.4963 0.3328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78052.12862419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94202837
PAW double counting = 82391.71629760 -81995.14759510
entropy T*S EENTRO = 0.13920876
eigenvalues EBANDS = -5199.85628859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36985287 eV
energy without entropy = -846.50906163 energy(sigma->0) = -846.41625579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.2602494E-02 (-0.1939574E-03)
number of electron 560.0000246 magnetization
augmentation part 41.6817528 magnetization
Broyden mixing:
rms(total) = 0.24486E-01 rms(broyden)= 0.24346E-01
rms(prec ) = 0.28131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
4.8419 2.6098 2.4306 1.0473 1.0473 0.9867 0.9867 0.9604 0.9604 0.6984
0.6984 0.3680 0.3680 0.6167 0.5135 0.3328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78055.84550074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94877750
PAW double counting = 82405.94336902 -82009.37583787
entropy T*S EENTRO = 0.13963731
eigenvalues EBANDS = -5196.14802086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37245537 eV
energy without entropy = -846.51209268 energy(sigma->0) = -846.41900114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5300096E-03 (-0.5333528E-04)
number of electron 560.0000245 magnetization
augmentation part 41.6811688 magnetization
Broyden mixing:
rms(total) = 0.91530E-02 rms(broyden)= 0.91158E-02
rms(prec ) = 0.10492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
5.0878 2.6463 2.4233 1.6574 1.0139 1.0139 1.0774 1.0774 0.8796 0.6985
0.6985 0.6776 0.6776 0.3679 0.3679 0.4996 0.3328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78057.84161942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95328635
PAW double counting = 82406.32502174 -82009.75822199
entropy T*S EENTRO = 0.14068188
eigenvalues EBANDS = -5194.15725421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37298538 eV
energy without entropy = -846.51366725 energy(sigma->0) = -846.41987933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1006410E-02 (-0.9571897E-05)
number of electron 560.0000245 magnetization
augmentation part 41.6810279 magnetization
Broyden mixing:
rms(total) = 0.11148E-01 rms(broyden)= 0.11147E-01
rms(prec ) = 0.12872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
5.9936 2.6916 2.4804 1.7606 1.0024 1.0024 1.0517 1.0517 1.0656 1.0656
0.6974 0.6974 0.7104 0.7104 0.3679 0.3679 0.3328 0.5032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78058.68425147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95332387
PAW double counting = 82409.26394267 -82012.69856510
entropy T*S EENTRO = 0.14060254
eigenvalues EBANDS = -5193.31416457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37399179 eV
energy without entropy = -846.51459433 energy(sigma->0) = -846.42085930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.5503657E-03 (-0.6546367E-04)
number of electron 560.0000245 magnetization
augmentation part 41.6807896 magnetization
Broyden mixing:
rms(total) = 0.57188E-02 rms(broyden)= 0.55640E-02
rms(prec ) = 0.65682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
6.3410 2.9331 2.5139 1.9422 1.0531 1.0531 1.1868 1.1868 1.1232 0.9062
0.6924 0.6924 0.7041 0.7041 0.6878 0.3679 0.3679 0.3328 0.5043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78059.86918692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95426968
PAW double counting = 82410.36488573 -82013.79961049
entropy T*S EENTRO = 0.14165204
eigenvalues EBANDS = -5192.13167247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37454215 eV
energy without entropy = -846.51619419 energy(sigma->0) = -846.42175950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.2822293E-03 (-0.7023161E-05)
number of electron 560.0000245 magnetization
augmentation part 41.6808644 magnetization
Broyden mixing:
rms(total) = 0.33473E-02 rms(broyden)= 0.33409E-02
rms(prec ) = 0.37985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
7.0113 3.2365 2.5356 2.0241 2.0241 1.0777 1.0777 1.1046 1.1046 0.6903
0.6903 0.3679 0.3679 0.9012 0.6874 0.6874 0.7513 0.3328 0.6419 0.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78059.98170437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95176663
PAW double counting = 82411.43698775 -82014.87193890
entropy T*S EENTRO = 0.14157093
eigenvalues EBANDS = -5192.01662670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37482438 eV
energy without entropy = -846.51639531 energy(sigma->0) = -846.42201469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.2028385E-03 (-0.3394522E-05)
number of electron 560.0000245 magnetization
augmentation part 41.6810368 magnetization
Broyden mixing:
rms(total) = 0.13631E-02 rms(broyden)= 0.13558E-02
rms(prec ) = 0.15529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
7.3972 3.5869 2.6356 2.3804 1.5031 1.0855 1.0855 1.0841 1.0841 1.0577
1.0577 0.6896 0.6896 0.3679 0.3679 0.6836 0.6836 0.6711 0.6711 0.3328
0.5032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78060.16213813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95084834
PAW double counting = 82410.75808196 -82014.19254698
entropy T*S EENTRO = 0.14150446
eigenvalues EBANDS = -5191.83589714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37502722 eV
energy without entropy = -846.51653168 energy(sigma->0) = -846.42219537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.7224037E-04 (-0.1694776E-05)
number of electron 560.0000245 magnetization
augmentation part 41.6810805 magnetization
Broyden mixing:
rms(total) = 0.10323E-02 rms(broyden)= 0.10129E-02
rms(prec ) = 0.12150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
7.5406 3.6246 2.6035 1.9856 1.9856 1.1113 1.1113 1.1477 1.1477 1.0819
1.0819 0.6904 0.6904 0.3679 0.3679 0.7194 0.7194 0.3328 0.6630 0.6630
0.5031 0.5541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78060.27597430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95124409
PAW double counting = 82410.26515242 -82013.69949917
entropy T*S EENTRO = 0.14144729
eigenvalues EBANDS = -5191.72259006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37509946 eV
energy without entropy = -846.51654675 energy(sigma->0) = -846.42224856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1901753E-04 (-0.4823322E-06)
number of electron 560.0000245 magnetization
augmentation part 41.6810725 magnetization
Broyden mixing:
rms(total) = 0.60851E-03 rms(broyden)= 0.60751E-03
rms(prec ) = 0.70200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
7.5108 3.5732 2.5991 2.0946 2.0946 1.1430 1.1430 1.3616 1.0894 1.0894
0.9866 0.8233 0.8233 0.6909 0.6909 0.3679 0.3679 0.7036 0.7036 0.3328
0.6420 0.6420 0.5029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78060.31252997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95166170
PAW double counting = 82410.92954196 -82014.36410429
entropy T*S EENTRO = 0.14146288
eigenvalues EBANDS = -5191.68627101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37511848 eV
energy without entropy = -846.51658135 energy(sigma->0) = -846.42227277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1793094E-04 (-0.1466867E-06)
number of electron 560.0000245 magnetization
augmentation part 41.6810217 magnetization
Broyden mixing:
rms(total) = 0.41982E-03 rms(broyden)= 0.41957E-03
rms(prec ) = 0.49284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
8.0105 3.8813 2.7182 2.3196 2.3196 1.1743 1.1743 1.3132 1.1100 1.1100
1.1078 1.1078 0.9589 0.6906 0.6906 0.3679 0.3679 0.3328 0.7310 0.7310
0.6803 0.6803 0.5030 0.6039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78060.33220507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95234833
PAW double counting = 82410.09365682 -82013.52824445
entropy T*S EENTRO = 0.14145649
eigenvalues EBANDS = -5191.66726879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37513641 eV
energy without entropy = -846.51659289 energy(sigma->0) = -846.42228857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1475777E-04 (-0.1490737E-06)
number of electron 560.0000245 magnetization
augmentation part 41.6810053 magnetization
Broyden mixing:
rms(total) = 0.18176E-03 rms(broyden)= 0.17618E-03
rms(prec ) = 0.21227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
8.0995 3.9650 2.7620 2.7620 2.2880 1.4954 1.4954 1.1631 1.1631 1.1104
1.1104 0.9751 0.9751 0.9945 0.6906 0.6906 0.3679 0.3679 0.3328 0.7175
0.7175 0.7019 0.7019 0.5029 0.5962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78060.36445601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95254533
PAW double counting = 82409.58788739 -82013.02240556
entropy T*S EENTRO = 0.14145928
eigenvalues EBANDS = -5191.63530188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37515117 eV
energy without entropy = -846.51661045 energy(sigma->0) = -846.42230426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4306261E-05 (-0.6677689E-07)
number of electron 560.0000245 magnetization
augmentation part 41.6810053 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.24794928
-Hartree energ DENC = -78060.36603222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95251840
PAW double counting = 82409.56205250 -82012.99655160
entropy T*S EENTRO = 0.14143920
eigenvalues EBANDS = -5191.63370202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37515547 eV
energy without entropy = -846.51659468 energy(sigma->0) = -846.42230187
--------------------------------------------------------------------------------------------------------
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 -90.0838 2 -90.1020 3 -90.1338 4 -89.9032 5 -89.9242
6 -90.0915 7 -90.2340 8 -90.0266 9 -90.0508 10 -89.7709
11 -89.9032 12 -90.2210 13 -90.0892 14 -90.0531 15 -90.2170
16 -90.0608 17 -90.9695 18 -89.9068 19 -90.1809 20 -90.0583
21 -90.2528 22 -90.0018 23 -89.9813 24 -90.5031 25 -89.9082
26 -90.3382 27 -90.0698 28 -91.1031 29 -90.6265 30 -90.4118
31 -90.3622 32 -75.4567 33 -76.0847 34 -75.9746 35 -75.9938
36 -76.4511 37 -75.9252 38 -75.9665 39 -75.5989 40 -75.9711
41 -76.1162 42 -75.9920 43 -75.7012 44 -75.9644 45 -76.2522
46 -75.9367 47 -76.4763 48 -75.4387 49 -75.9068 50 -75.9267
51 -75.8918 52 -76.4387 53 -76.0492 54 -75.9864 55 -76.1090
56 -75.9779 57 -76.0961 58 -75.9880 59 -76.1827 60 -75.9220
61 -75.8904 62 -76.3883 63 -75.4456 64 -76.2686 65 -75.9345
66 -76.7070 67 -76.4828 68 -76.1976 69 -75.9310 70 -76.3935
71 -75.9897 72 -76.1766 73 -75.9834 74 -76.3202 75 -76.0077
76 -76.5302 77 -76.0582 78 -76.2176 79 -75.4426 80 -75.8665
81 -75.9131 82 -76.4205 83 -76.4888 84 -75.9849 85 -75.9643
86 -76.6872 87 -75.9995 88 -76.3020 89 -75.9959 90 -76.2522
91 -75.9335 92 -75.8862 93 -75.9491 94 -76.1920 95 -76.2002
96 -76.2653 97 -76.1593 98 -76.1934 99 -75.7739 100 -75.7216
101 -76.1676 102 -38.9367 103 -40.6818 104 -38.9500 105 -40.6626
106 -38.9188 107 -40.7068 108 -38.9366 109 -40.7152 110 -40.2589
111 -40.2574 112 -40.4558 113 -40.0678 114 -39.9194 115 -40.0312
116 -40.2593 117 -40.1175
E-fermi : -2.2877 XC(G=0): -6.1296 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.6767 2.00000
3 -21.6464 2.00000
4 -21.5296 2.00000
5 -21.4965 2.00000
6 -21.3902 2.00000
7 -21.3679 2.00000
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194 -4.4028 2.00000
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197 -4.3354 2.00000
198 -4.3277 2.00000
199 -4.3117 2.00000
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219 -3.7927 2.00000
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221 -3.7600 2.00000
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228 -3.5989 2.00000
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233 -3.5237 2.00000
234 -3.5086 2.00000
235 -3.4661 2.00000
236 -3.4395 2.00000
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238 -3.3955 2.00000
239 -3.3795 2.00000
240 -3.3526 2.00000
241 -3.3489 2.00000
242 -3.3258 2.00000
243 -3.2846 2.00000
244 -3.2693 2.00000
245 -3.2547 2.00000
246 -3.2243 2.00000
247 -3.1857 2.00000
248 -3.1706 2.00000
249 -3.1466 2.00000
250 -3.1373 2.00000
251 -3.1111 2.00000
252 -3.0987 2.00000
253 -3.0714 2.00000
254 -3.0625 2.00000
255 -3.0419 2.00000
256 -2.9996 2.00001
257 -2.9810 2.00001
258 -2.9465 2.00003
259 -2.9437 2.00004
260 -2.9364 2.00004
261 -2.9251 2.00006
262 -2.8874 2.00019
263 -2.8678 2.00032
264 -2.8593 2.00040
265 -2.8382 2.00070
266 -2.8143 2.00125
267 -2.7650 2.00379
268 -2.7290 2.00777
269 -2.7052 2.01193
270 -2.6519 2.02727
271 -2.6468 2.02920
272 -2.5926 2.05310
273 -2.5420 2.07028
274 -2.5306 2.07088
275 -2.5056 2.06417
276 -2.4810 2.04252
277 -2.4407 1.96094
278 -2.4362 1.94780
279 -2.3926 1.76629
280 -2.3783 1.68623
281 2.6676 -0.00000
282 3.1267 0.00000
283 3.6499 0.00000
284 4.0309 0.00000
285 4.3828 0.00000
286 4.4068 0.00000
287 4.4960 0.00000
288 4.5705 0.00000
289 4.6528 0.00000
290 4.8326 0.00000
291 4.9459 0.00000
292 5.0270 0.00000
293 5.1165 0.00000
294 5.3007 0.00000
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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 57497.53883 57443.96230-68891.44179 1.35139 308.59894 -148.56292
Hartree 67599.89831 67224.44323-56764.04000 31.12753 302.81139 -42.15786
E(xc) -2611.13881 -2609.40048 -2610.81945 0.80458 -0.15001 -0.33953
Local ************************117766.09926 -9.17601 -614.47045 148.58433
n-local -803.51297 -795.64454 -779.31020 -9.53956 -0.74866 -4.21894
augment 337.07179 331.41620 328.83427 -0.30133 0.31579 3.10935
Kinetic 10558.56954 10467.44677 10425.38581 -6.70531 3.82116 46.62126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.6203317 -25.8892422 -41.6949077 7.5612792 0.1781739 3.0356998
in kB -11.2504133 -18.6465102 -30.0304086 5.4459481 0.1283283 2.1864374
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.931E+02 -.781E+02 0.520E+02 0.711E-12 -.568E-13 -.125E-11 0.932E+02 0.781E+02 -.519E+02 -.773E-03 -.151E-02 -.342E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.040015 0.048489 0.024890
3.59852 1.21201 7.19910 -0.068828 -0.053953 0.027187
2.95029 0.87331 14.28163 0.007645 -0.076781 -0.279943
0.93550 3.87752 3.50982 -0.018193 -0.008605 0.091389
0.86725 3.72603 10.84013 -0.270141 0.307687 -0.748790
3.38170 3.61775 5.35951 0.015799 0.013110 0.072631
3.33073 3.39586 12.57025 0.033853 0.011766 0.104843
1.21249 6.15458 8.95201 -0.047564 -0.157326 0.104982
3.65594 6.08705 7.18763 0.017284 0.023546 0.117735
3.09149 5.79738 14.38253 -0.177913 0.101440 -0.180528
1.06302 8.73520 3.43736 0.015435 -0.006783 0.095507
0.81718 8.54004 10.86348 0.187949 -0.055381 -0.052408
3.46113 8.49872 5.35635 -0.001107 -0.048896 0.096558
3.31953 8.20356 12.62087 0.125140 -0.088058 -0.004819
6.04509 1.69179 9.06343 0.067716 -0.086779 -0.233378
8.42924 0.96791 7.22369 0.077285 -0.003449 -0.002793
7.88731 1.21079 14.47111 0.166932 0.006268 0.003124
5.77098 3.59982 3.48316 0.012350 0.024266 0.077932
5.80366 4.14238 10.80307 -0.188231 0.889812 -0.291798
8.20936 3.39079 5.37960 0.034804 -0.002423 0.101747
8.12346 3.44641 12.56075 -0.039895 0.014297 -0.070867
6.11699 6.61877 9.02632 -0.053186 -0.070152 0.109897
8.49158 5.89577 7.15046 -0.006141 0.033154 0.091196
7.92465 6.42668 15.31873 -0.253736 -0.062916 0.096149
5.84218 8.47711 3.46119 -0.000539 0.014611 0.086314
5.70641 9.01642 10.85556 0.352246 -0.682391 0.515923
8.30775 8.28976 5.30811 0.004141 -0.011707 0.123165
8.13810 8.33429 12.78449 0.112140 0.222627 -0.170164
9.38428 3.79090 15.24899 -0.024455 -0.149405 -0.031671
5.25251 2.19693 15.28406 0.023048 0.171247 0.089851
5.78148 4.92180 16.84464 0.345726 -0.206372 -0.285466
0.65333 0.17188 2.42458 -0.009576 -0.011370 -0.034703
0.74994 0.30361 10.27605 -0.109617 0.007151 -0.082540
2.89341 2.36961 6.29161 -0.002602 0.040687 -0.020549
2.95247 1.82822 12.94245 0.024368 -0.008140 0.020203
1.46045 2.64167 2.52413 0.009623 0.007235 -0.044404
1.47769 2.71859 9.72552 -0.027635 -0.107523 -0.052312
4.03057 4.79419 6.27937 0.009940 -0.110492 -0.061522
3.43972 4.29157 13.92738 -0.004116 -0.035984 0.061811
4.48867 3.03385 4.31613 0.057150 -0.022242 -0.050854
4.32554 3.67707 11.26406 -0.470564 -0.692119 1.200227
2.12600 4.26732 4.55778 -0.073870 0.019622 -0.054536
1.88635 3.96002 12.04049 -0.003187 -0.006574 0.027900
2.56083 0.70821 8.35057 0.042714 -0.001646 -0.027916
1.46469 0.71227 14.93071 0.014000 0.018782 0.035960
0.09234 1.43359 7.87808 -0.024809 0.024684 -0.039428
8.74269 2.25247 15.42572 -0.038480 0.090123 -0.028253
0.45069 5.09392 2.57366 0.007199 -0.001499 -0.020746
0.64666 5.15975 10.10701 -0.246962 0.132737 -0.356071
2.96019 7.25541 6.28748 -0.024300 0.084628 -0.070198
3.63793 6.70892 13.13924 -0.078298 0.016121 0.054571
1.57142 7.45479 2.50207 0.003683 -0.013371 -0.036001
1.35941 7.60751 9.65855 -0.022770 0.101522 0.069549
4.06550 9.69238 6.28906 0.018431 -0.063013 -0.042552
3.64693 9.21141 13.85660 -0.054183 0.022605 0.081721
4.59993 7.91068 4.35144 0.059231 0.007695 -0.045996
4.24174 8.50351 11.33393 0.327184 0.214794 -0.403749
2.23129 9.13437 4.50555 -0.069929 0.022294 -0.055907
1.77396 8.44704 12.17922 -0.079948 0.058360 -0.010812
2.65578 5.64968 8.40041 0.026107 0.021080 -0.056056
0.23574 6.28246 7.66394 0.007120 0.047226 -0.056543
8.98788 5.26885 15.90540 0.160754 -0.002893 -0.002191
5.39286 9.64919 2.45196 0.026301 -0.018194 -0.029726
5.56414 0.80571 10.34677 0.081643 -0.047042 0.257683
7.92117 1.92295 6.01240 -0.025750 0.064280 -0.027946
7.61271 1.96150 13.03557 -0.031844 0.015588 0.009678
6.29447 2.33133 2.54012 -0.007931 -0.006526 -0.034246
6.37552 3.18754 9.61375 0.061408 -0.052682 0.203111
8.52188 4.35878 6.64657 -0.008956 -0.108453 -0.089525
8.94669 4.18338 13.72764 0.007774 0.068179 0.094838
9.45771 3.23266 4.35854 0.093525 -0.016343 -0.079959
9.17844 3.20512 11.41567 1.094102 -0.323375 -1.745834
6.93539 3.97313 4.56129 -0.070216 0.020266 -0.053187
6.83877 4.26233 12.05369 0.050588 -0.024097 0.037095
7.34988 0.97375 8.43341 -0.102486 0.029829 0.069272
6.47657 1.06423 15.30708 0.083599 -0.219443 0.021139
4.90850 1.83569 7.92020 0.043013 0.016918 0.058317
3.81983 1.47513 15.52748 -0.099255 -0.018458 0.116208
5.35614 4.78866 2.48025 0.013211 0.010889 -0.048095
5.68422 5.66589 10.26642 -0.202099 0.030768 -0.323863
8.00619 6.80270 5.89388 -0.017471 0.077145 -0.069785
8.03871 7.00584 13.76320 0.060529 -0.068663 -0.059803
6.33458 7.19421 2.52223 0.012276 0.002208 -0.032322
6.27448 8.11851 9.63065 -0.017028 0.123982 -0.049375
8.62408 9.22829 6.60010 0.003264 -0.073039 -0.061142
8.57364 9.53735 13.93772 -0.021824 0.013044 0.009894
9.55504 8.15649 4.28762 0.094974 -0.006190 -0.074878
9.08290 8.09782 11.38952 -1.045300 0.252177 2.163596
7.03777 8.88650 4.49301 -0.086754 0.050167 -0.077739
6.71010 8.84427 12.16848 -0.045378 -0.008956 -0.018260
7.51958 6.08489 8.43223 -0.004318 -0.013592 -0.027307
6.47081 5.72068 15.55398 -0.135301 -0.008546 0.183487
5.02470 6.66391 7.83341 -0.032177 0.016867 -0.081034
3.95178 5.92521 15.76749 -0.090971 0.146099 0.322344
5.35918 3.40477 16.34282 0.030853 0.306320 0.136610
5.27306 2.69639 13.71220 -0.107392 0.073134 -0.085846
8.14045 7.64868 16.39460 0.077156 0.024621 0.045022
1.16891 3.58966 15.75986 0.017048 0.031240 0.014758
1.56280 6.33170 14.64044 0.142312 -0.066005 0.008682
7.01597 4.53650 17.91743 0.065427 -0.022513 0.019883
4.76501 5.69338 17.92992 0.177527 -0.051905 0.354112
0.96103 1.11568 2.52083 -0.000553 -0.003870 0.005633
1.90207 2.92574 1.70741 0.006814 -0.011726 0.019543
0.89076 5.98822 2.57460 -0.000783 -0.008888 0.011070
2.00258 7.70348 1.66802 0.000993 -0.009471 0.035349
5.72800 0.84158 2.53904 0.001540 -0.013680 -0.012130
6.67070 2.59686 1.68494 0.001418 -0.005674 0.024062
5.73064 5.71084 2.54542 0.005809 -0.007278 0.008334
6.72419 7.44694 1.66909 0.007984 -0.012905 0.031516
5.95819 2.23969 13.17674 0.047199 0.005248 -0.036331
0.79032 0.15504 14.49920 -0.095038 -0.037302 -0.023052
7.50810 8.38278 16.31424 0.049143 0.055112 0.050691
1.43541 2.64650 15.78872 -0.002502 0.046815 0.000364
1.09099 5.99734 15.42702 0.001629 0.024950 -0.045497
7.77533 5.13975 17.95844 0.073841 -0.000804 -0.061793
5.13698 5.69096 18.83498 -0.035481 -0.100990 -0.304181
3.62945 6.38037 16.57333 0.017702 -0.110661 -0.335926
-----------------------------------------------------------------------------------
total drift: 0.002610 -0.026405 0.054427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3751554715 eV
energy without entropy= -846.5165946752 energy(sigma->0) = -846.42230187
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.156
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.478 2.018
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.989 0.504 2.123
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.039
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.939 0.464 2.021
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.519 2.116
28 0.597 0.883 0.424 1.905
29 0.622 0.955 0.473 2.050
30 0.624 0.975 0.498 2.098
31 0.606 0.908 0.442 1.956
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 2.972 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 1.236 3.008 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.239 3.006 0.006 4.251
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.990 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.956 0.006 4.202
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.239 2.958 0.006 4.204
77 1.231 3.005 0.005 4.241
78 1.242 2.978 0.007 4.228
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.967 0.004 4.200
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 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.238 2.970 0.006 4.215
93 1.230 3.008 0.005 4.243
94 1.239 2.984 0.009 4.233
95 1.227 2.996 0.004 4.227
96 1.246 2.981 0.011 4.238
97 1.244 2.953 0.011 4.208
98 1.245 2.957 0.011 4.213
99 1.244 2.959 0.010 4.213
100 1.246 2.944 0.010 4.200
101 1.248 2.942 0.011 4.200
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.152 0.006 0.000 0.158
117 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 108.11 239.29 16.09 363.49
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1102.062
User time (sec): 884.865
System time (sec): 217.198
Elapsed time (sec): 1102.263
Maximum memory used (kb): 951216.
Average memory used (kb): N/A
Minor page faults: 343448
Major page faults: 0
Voluntary context switches: 24652