./iterations/neb0_image07_iter18_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 01:20:17
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.62 45 1.63 78 1.64 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 0.342 0.350 0.538- 43 1.64 35 1.66 39 1.66 41 1.68
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 0.321 0.598 0.617- 39 1.62 99 1.63 51 1.64 94 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.353 0.536- 72 1.57 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 0.815 0.656 0.652- 97 1.65 92 1.66 82 1.68 62 1.69
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.544 0.218 0.652- 95 1.63 78 1.63 96 1.66 76 1.69
31 0.585 0.511 0.719- 101 1.69 100 1.70 95 1.72 92 1.75
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.188 0.553- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.356 0.443 0.597- 10 1.62 7 1.66
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.68
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 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
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 0.376 0.687 0.562- 14 1.62 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 0.944 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.62 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.928 0.542 0.678- 29 1.67 24 1.69
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.69
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.830 0.718 0.586- 28 1.65 24 1.68
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.577 0.658- 24 1.66 31 1.75
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.398 0.620 0.679- 117 0.95 10 1.64
95 0.560 0.345 0.697- 30 1.63 31 1.72
96 0.543 0.272 0.585- 110 0.98 30 1.66
97 0.831 0.781 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.163 0.648 0.624- 114 0.98 10 1.63
100 0.714 0.464 0.764- 115 0.98 31 1.70
101 0.490 0.596 0.768- 116 1.02 31 1.69
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 0.615 0.230 0.561- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.114 0.615 0.658- 99 0.98
115 0.797 0.519 0.769- 100 0.98
116 0.521 0.586 0.809- 101 1.02
117 0.372 0.669 0.712- 94 0.95
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
0.303350480 0.088743790 0.609061330
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342412250 0.349661640 0.537562590
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.321324870 0.598052130 0.616970150
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341822770 0.839866290 0.539050430
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813377720 0.121983270 0.616771740
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833819570 0.353365150 0.536179440
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.814542160 0.655728030 0.652143750
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.837148370 0.856228770 0.545018810
0.964380600 0.387836200 0.650716000
0.543607780 0.217906800 0.651835750
0.584819870 0.511058930 0.719280150
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304263810 0.187864690 0.552552180
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356424180 0.442866020 0.596547480
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194451290 0.406630080 0.514064570
0.262802610 0.072679470 0.356440280
0.151092410 0.072993930 0.637210830
0.009476160 0.147120430 0.336272340
0.896301390 0.230941740 0.658005900
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376263740 0.687450740 0.562496700
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373853120 0.943646380 0.591737550
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.183003210 0.866003600 0.519628500
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.928498010 0.541508250 0.678300160
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782862740 0.200136250 0.555895560
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918181950 0.429154020 0.585983840
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701917840 0.436539580 0.514436780
0.754273190 0.099930330 0.359976310
0.667822030 0.096893380 0.651196300
0.503729170 0.188385610 0.338070050
0.393492480 0.147939540 0.662695280
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.830173310 0.718493970 0.585894380
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885947800 0.978454490 0.593481690
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689354060 0.907740600 0.519178330
0.771688900 0.624455430 0.359925960
0.664116380 0.576528680 0.658053220
0.515654500 0.683876040 0.334365410
0.398043520 0.620246710 0.678562460
0.559838740 0.344648650 0.696838920
0.542648580 0.272407680 0.584713110
0.830549220 0.780809860 0.699087440
0.121278190 0.365634200 0.672673460
0.162774280 0.647639160 0.624346790
0.713727000 0.464092770 0.763795720
0.489763040 0.596293340 0.767920210
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
0.614541490 0.229737400 0.561173140
0.081513440 0.016011470 0.618816460
0.768645350 0.858588150 0.695122860
0.147576240 0.268521600 0.673976120
0.113846160 0.614977680 0.658015680
0.796708960 0.518880890 0.768688680
0.521415310 0.585938040 0.808989340
0.371690190 0.668826550 0.712199740
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
0.30335048 0.08874379 0.60906133
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34241225 0.34966164 0.53756259
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32132487 0.59805213 0.61697015
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34182277 0.83986629 0.53905043
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81337772 0.12198327 0.61677174
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83381957 0.35336515 0.53617944
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81454216 0.65572803 0.65214375
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83714837 0.85622877 0.54501881
0.96438060 0.38783620 0.65071600
0.54360778 0.21790680 0.65183575
0.58481987 0.51105893 0.71928015
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30426381 0.18786469 0.55255218
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35642418 0.44286602 0.59654748
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19445129 0.40663008 0.51406457
0.26280261 0.07267947 0.35644028
0.15109241 0.07299393 0.63721083
0.00947616 0.14712043 0.33627234
0.89630139 0.23094174 0.65800590
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37626374 0.68745074 0.56249670
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37385312 0.94364638 0.59173755
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18300321 0.86600360 0.51962850
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92849801 0.54150825 0.67830016
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78286274 0.20013625 0.55589556
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91818195 0.42915402 0.58598384
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70191784 0.43653958 0.51443678
0.75427319 0.09993033 0.35997631
0.66782203 0.09689338 0.65119630
0.50372917 0.18838561 0.33807005
0.39349248 0.14793954 0.66269528
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.83017331 0.71849397 0.58589438
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88594780 0.97845449 0.59348169
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68935406 0.90774060 0.51917833
0.77168890 0.62445543 0.35992596
0.66411638 0.57652868 0.65805322
0.51565450 0.68387604 0.33436541
0.39804352 0.62024671 0.67856246
0.55983874 0.34464865 0.69683892
0.54264858 0.27240768 0.58471311
0.83054922 0.78080986 0.69908744
0.12127819 0.36563420 0.67267346
0.16277428 0.64763916 0.62434679
0.71372700 0.46409277 0.76379572
0.48976304 0.59629334 0.76792021
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
0.61454149 0.22973740 0.56117314
0.08151344 0.01601147 0.61881646
0.76864535 0.85858815 0.69512286
0.14757624 0.26852160 0.67397612
0.11384616 0.61497768 0.65801568
0.79670896 0.51888089 0.76868868
0.52141531 0.58593804 0.80898934
0.37169019 0.66882655 0.71219974
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95594415 0.86474789 14.26889394
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33657454 3.40721491 12.59384434
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.13109236 5.82761133 14.45417924
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.33083045 8.18392589 12.62870098
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92581278 1.18864402 14.44953096
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12500471 3.44330310 12.56144034
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.93715946 6.38962376 15.27821509
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15744160 8.34336713 12.76852627
9.39723317 3.77920004 15.24476622
5.29708816 2.12335359 15.27099936
5.69867196 4.97992175 16.85106518
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96484393 1.83061366 12.94501566
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47311127 4.31542822 13.97572347
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89479559 3.96233362 12.04334025
2.56083273 0.70821201 8.35056882
1.47229279 0.71127621 14.92837142
0.09233874 1.43358855 7.87808077
8.73384756 2.25037022 15.41555166
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66643429 6.69873999 13.17799269
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64294443 9.19519229 13.86303797
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78324184 8.43861620 12.17369022
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.04758173 5.27662967 15.89099909
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62846505 1.95019166 13.02334329
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94705874 4.18181410 13.72824189
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83971205 4.25378136 12.05206026
7.34987933 0.97375311 8.43340980
6.50747156 0.94416010 15.25601853
4.90849823 1.83568967 7.92019695
3.83431664 1.44157022 15.52541296
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08947439 7.00123516 13.72614605
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63295887 9.53437366 13.90389912
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71728655 8.84531488 12.16314378
7.51958358 6.08489354 8.43223021
6.47136252 5.61787995 15.41666026
5.02470246 6.66390697 7.83340583
3.87866343 6.04388242 15.89714417
5.45524783 3.35836673 16.32531923
5.28774141 2.65442760 13.69847163
8.09313738 7.60846113 16.37799684
1.18177349 3.56285665 15.75917857
1.58612467 6.31080322 14.62699681
6.95478428 4.52226846 17.89396171
4.77240779 5.81047312 17.99058895
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
5.98828893 2.23863474 13.14698475
0.79429304 0.15602089 14.49743400
7.48992626 8.36635768 16.28511592
1.43803011 2.61656040 15.78969687
1.10935341 5.99253931 15.41578079
7.76338705 5.05614143 18.00859241
5.08083763 5.70956776 18.95274338
3.62186815 6.51725993 16.68518760
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4229990E+04 (-0.2385266E+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 = 46013.04047282
-Hartree energ DENC = -76134.40593916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.37212586
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00407502
eigenvalues EBANDS = -1921.08054409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.99010685 eV
energy without entropy = 4229.98603183 energy(sigma->0) = 4229.98874851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4655011E+04 (-0.4557651E+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 = 46013.04047282
-Hartree energ DENC = -76134.40593916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.37212586
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01926982
eigenvalues EBANDS = -6576.10659948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.02075373 eV
energy without entropy = -425.04002355 energy(sigma->0) = -425.02717700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5167127E+03 (-0.5144013E+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 = 46013.04047282
-Hartree energ DENC = -76134.40593916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.37212586
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01634850
eigenvalues EBANDS = -7092.81641208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.73348766 eV
energy without entropy = -941.74983615 energy(sigma->0) = -941.73893716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1243025E+02 (-0.1238230E+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 = 46013.04047282
-Hartree energ DENC = -76134.40593916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.37212586
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01658360
eigenvalues EBANDS = -7105.24689565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.16373612 eV
energy without entropy = -954.18031972 energy(sigma->0) = -954.16926399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4095254E+00 (-0.4089580E+00)
number of electron 560.0000495 magnetization
augmentation part 51.8651280 magnetization
Broyden mixing:
rms(total) = 0.80877E+01 rms(broyden)= 0.80821E+01
rms(prec ) = 0.84007E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -76134.40593916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.37212586
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01645370
eigenvalues EBANDS = -7105.65629117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.57326155 eV
energy without entropy = -954.58971525 energy(sigma->0) = -954.57874612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078813E+03 (-0.4705380E+02)
number of electron 560.0000425 magnetization
augmentation part 42.2074312 magnetization
Broyden mixing:
rms(total) = 0.37412E+01 rms(broyden)= 0.37389E+01
rms(prec ) = 0.37744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
1.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -77451.97352912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.07982202
PAW double counting = 45700.09541443 -45303.36453486
entropy T*S EENTRO = 0.01162795
eigenvalues EBANDS = -5740.29836696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69192273 eV
energy without entropy = -846.70355068 energy(sigma->0) = -846.69579871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4697165E+00 (-0.1446324E+01)
number of electron 560.0000424 magnetization
augmentation part 41.5372358 magnetization
Broyden mixing:
rms(total) = 0.14567E+01 rms(broyden)= 0.14565E+01
rms(prec ) = 0.14855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
1.2730 1.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -77667.48026342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.96691015
PAW double counting = 65007.44564120 -64610.33084125
entropy T*S EENTRO = 0.01159695
eigenvalues EBANDS = -5535.59289364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22220620 eV
energy without entropy = -846.23380315 energy(sigma->0) = -846.22607185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3674392E+00 (-0.9497871E-01)
number of electron 560.0000425 magnetization
augmentation part 41.7460242 magnetization
Broyden mixing:
rms(total) = 0.59948E+00 rms(broyden)= 0.59946E+00
rms(prec ) = 0.61788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0840 1.0840 2.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -77774.62443427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.88315718
PAW double counting = 74794.01899859 -74396.94520276
entropy T*S EENTRO = 0.01160909
eigenvalues EBANDS = -5431.95653866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85476702 eV
energy without entropy = -845.86637610 energy(sigma->0) = -845.85863671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.8114425E-01 (-0.4299038E-01)
number of electron 560.0000425 magnetization
augmentation part 41.6735445 magnetization
Broyden mixing:
rms(total) = 0.87145E-01 rms(broyden)= 0.87101E-01
rms(prec ) = 0.10091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
2.5166 1.0350 1.0350 1.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -77913.30481837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.80947985
PAW double counting = 82626.38848118 -82229.86389039
entropy T*S EENTRO = 0.01161489
eigenvalues EBANDS = -5298.57213375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77362277 eV
energy without entropy = -845.78523767 energy(sigma->0) = -845.77749440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7311444E-02 (-0.7062584E-02)
number of electron 560.0000425 magnetization
augmentation part 41.6313189 magnetization
Broyden mixing:
rms(total) = 0.56897E-01 rms(broyden)= 0.56866E-01
rms(prec ) = 0.68816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
2.5579 1.6742 1.0228 1.0228 0.7096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -77941.99197415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35313766
PAW double counting = 82151.18404212 -81754.62409697
entropy T*S EENTRO = 0.01161578
eigenvalues EBANDS = -5270.45667959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76631133 eV
energy without entropy = -845.77792711 energy(sigma->0) = -845.77018326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7943570E-02 (-0.7487731E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6445884 magnetization
Broyden mixing:
rms(total) = 0.30903E-01 rms(broyden)= 0.30899E-01
rms(prec ) = 0.43915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
2.4894 2.2955 1.0265 1.0265 1.0232 1.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -77958.39564369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49463040
PAW double counting = 81941.18729772 -81544.53696419
entropy T*S EENTRO = 0.01163834
eigenvalues EBANDS = -5254.27697015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75836776 eV
energy without entropy = -845.77000610 energy(sigma->0) = -845.76224720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.7354617E-02 (-0.7491643E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6447521 magnetization
Broyden mixing:
rms(total) = 0.12911E-01 rms(broyden)= 0.12898E-01
rms(prec ) = 0.24907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
3.0103 2.5054 1.1651 1.1651 0.9343 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -77982.37951291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.65470774
PAW double counting = 81622.66295315 -81225.94256274
entropy T*S EENTRO = 0.01172029
eigenvalues EBANDS = -5230.51596249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75101314 eV
energy without entropy = -845.76273343 energy(sigma->0) = -845.75491991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.8133001E-03 (-0.5701470E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6502457 magnetization
Broyden mixing:
rms(total) = 0.15082E-01 rms(broyden)= 0.15074E-01
rms(prec ) = 0.20313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
3.2037 2.5412 1.1691 1.1691 1.2510 1.1121 0.9058 0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -78002.31092765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75220293
PAW double counting = 81538.97539036 -81142.20298229
entropy T*S EENTRO = 0.01185667
eigenvalues EBANDS = -5210.73338368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75019984 eV
energy without entropy = -845.76205651 energy(sigma->0) = -845.75415206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3721805E-02 (-0.4274134E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6475868 magnetization
Broyden mixing:
rms(total) = 0.10288E-01 rms(broyden)= 0.10275E-01
rms(prec ) = 0.13557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6382
3.6165 2.3493 2.3493 1.2102 1.2102 1.0629 0.9137 1.0157 1.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -78014.41668492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.79003993
PAW double counting = 81599.30508092 -81202.53838667
entropy T*S EENTRO = 0.01193995
eigenvalues EBANDS = -5198.66355467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75392165 eV
energy without entropy = -845.76586160 energy(sigma->0) = -845.75790163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5111931E-02 (-0.1705022E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6459095 magnetization
Broyden mixing:
rms(total) = 0.47540E-02 rms(broyden)= 0.47460E-02
rms(prec ) = 0.63879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7754
5.2555 2.7794 2.4599 1.0938 1.0938 1.1199 1.1199 0.9035 0.9643 0.9643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -78025.82512299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82610465
PAW double counting = 81696.57447637 -81299.81425232
entropy T*S EENTRO = 0.01208297
eigenvalues EBANDS = -5187.28996608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75903358 eV
energy without entropy = -845.77111655 energy(sigma->0) = -845.76306123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2410669E-02 (-0.4603633E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6443157 magnetization
Broyden mixing:
rms(total) = 0.37925E-02 rms(broyden)= 0.37909E-02
rms(prec ) = 0.44602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7651
5.7235 2.7787 2.4668 1.0745 1.0745 1.3145 1.0629 1.0629 1.0828 0.8875
0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -78030.85195176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83155256
PAW double counting = 81702.93330905 -81306.17680368
entropy T*S EENTRO = 0.01215520
eigenvalues EBANDS = -5182.26734942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76144425 eV
energy without entropy = -845.77359944 energy(sigma->0) = -845.76549598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1181376E-02 (-0.3122235E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6449654 magnetization
Broyden mixing:
rms(total) = 0.29065E-02 rms(broyden)= 0.29046E-02
rms(prec ) = 0.33724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
5.8551 2.7545 2.4485 1.3630 1.1402 1.1402 0.9996 0.9996 1.0430 0.8987
0.8888 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -78031.78447532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82580659
PAW double counting = 81691.57811932 -81294.82073030
entropy T*S EENTRO = 0.01217204
eigenvalues EBANDS = -5181.33116175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76262562 eV
energy without entropy = -845.77479766 energy(sigma->0) = -845.76668297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.7999990E-03 (-0.3054847E-05)
number of electron 560.0000425 magnetization
augmentation part 41.6450755 magnetization
Broyden mixing:
rms(total) = 0.14105E-02 rms(broyden)= 0.14102E-02
rms(prec ) = 0.18528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9052
7.2802 3.2804 2.5621 2.4340 1.1536 1.1536 1.0707 1.0707 0.8957 0.9712
0.9712 0.9624 0.9624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -78032.15530542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82287478
PAW double counting = 81682.96359765 -81286.20686694
entropy T*S EENTRO = 0.01217807
eigenvalues EBANDS = -5180.95754757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76342562 eV
energy without entropy = -845.77560369 energy(sigma->0) = -845.76748498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.8690089E-03 (-0.5994465E-05)
number of electron 560.0000425 magnetization
augmentation part 41.6452206 magnetization
Broyden mixing:
rms(total) = 0.77979E-03 rms(broyden)= 0.77880E-03
rms(prec ) = 0.92669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8833
7.5736 3.4100 2.5849 2.4618 1.1629 1.1629 1.0695 1.0695 1.0903 1.0903
0.8922 0.8922 0.9529 0.9529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -78032.86959959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81908617
PAW double counting = 81678.96386947 -81282.20837470
entropy T*S EENTRO = 0.01219510
eigenvalues EBANDS = -5180.23911489
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76429463 eV
energy without entropy = -845.77648973 energy(sigma->0) = -845.76835966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.1179944E-03 (-0.2910244E-05)
number of electron 560.0000425 magnetization
augmentation part 41.6450657 magnetization
Broyden mixing:
rms(total) = 0.67762E-03 rms(broyden)= 0.67664E-03
rms(prec ) = 0.76432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8344
7.7450 3.5137 2.6686 2.4688 1.1891 1.1891 0.9444 0.9444 1.2852 1.0291
1.0291 0.9964 0.9964 0.9121 0.6051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -78032.89381175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82059874
PAW double counting = 81679.35651664 -81282.60077217
entropy T*S EENTRO = 0.01219896
eigenvalues EBANDS = -5180.21678686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76441262 eV
energy without entropy = -845.77661159 energy(sigma->0) = -845.76847895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5272000E-04 (-0.2890501E-06)
number of electron 560.0000425 magnetization
augmentation part 41.6451215 magnetization
Broyden mixing:
rms(total) = 0.55036E-03 rms(broyden)= 0.55033E-03
rms(prec ) = 0.61428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8297
7.7031 3.5402 2.6969 2.3656 1.7560 0.9446 0.9446 1.1934 1.1934 1.0461
1.0461 1.0633 1.0633 0.9156 0.9156 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -78032.87983082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82044931
PAW double counting = 81679.06057144 -81282.30421715
entropy T*S EENTRO = 0.01219865
eigenvalues EBANDS = -5180.23128060
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76446534 eV
energy without entropy = -845.77666400 energy(sigma->0) = -845.76853156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4692667E-04 (-0.3370367E-06)
number of electron 560.0000425 magnetization
augmentation part 41.6451646 magnetization
Broyden mixing:
rms(total) = 0.17723E-03 rms(broyden)= 0.17692E-03
rms(prec ) = 0.23222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9114
7.9610 4.5684 2.9140 2.5201 2.2960 0.9545 0.9545 1.0717 1.0717 1.1882
1.1388 1.1388 1.0354 1.0354 0.9441 0.8507 0.8507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -78032.84360226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82072055
PAW double counting = 81680.42117604 -81283.66415325
entropy T*S EENTRO = 0.01219842
eigenvalues EBANDS = -5180.26849559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76451227 eV
energy without entropy = -845.77671069 energy(sigma->0) = -845.76857841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2270029E-04 (-0.1907092E-06)
number of electron 560.0000425 magnetization
augmentation part 41.6451527 magnetization
Broyden mixing:
rms(total) = 0.12290E-03 rms(broyden)= 0.12271E-03
rms(prec ) = 0.14562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9142
8.0966 4.7870 2.9331 2.5966 2.3701 0.9619 0.9619 1.0983 1.0983 1.3725
1.2036 1.2036 1.0639 1.0639 0.9577 0.9577 0.8648 0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -78032.84112824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82107081
PAW double counting = 81680.09467013 -81283.33737653
entropy T*S EENTRO = 0.01219919
eigenvalues EBANDS = -5180.27161415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76453497 eV
energy without entropy = -845.77673416 energy(sigma->0) = -845.76860137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3207715E-05 (-0.9143918E-07)
number of electron 560.0000425 magnetization
augmentation part 41.6451527 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46013.04047282
-Hartree energ DENC = -78032.85637382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82144195
PAW double counting = 81680.34342194 -81283.58630460
entropy T*S EENTRO = 0.01220014
eigenvalues EBANDS = -5180.25656761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76453818 eV
energy without entropy = -845.77673832 energy(sigma->0) = -845.76860489
--------------------------------------------------------------------------------------------------------
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 -90.1292 2 -90.1923 3 -89.9502 4 -89.9909 5 -89.8671
6 -90.1878 7 -90.2341 8 -90.0331 9 -90.1426 10 -89.9147
11 -89.9698 12 -90.1986 13 -90.1773 14 -90.0320 15 -90.2652
16 -90.1715 17 -90.8489 18 -90.0059 19 -90.1322 20 -90.1572
21 -90.1546 22 -90.0637 23 -90.0737 24 -90.3780 25 -89.9892
26 -90.3231 27 -90.1555 28 -90.9223 29 -90.5211 30 -90.2880
31 -90.5913 32 -75.5135 33 -76.0935 34 -76.0805 35 -75.7792
36 -76.5292 37 -75.9117 38 -76.0771 39 -75.5984 40 -76.0647
41 -75.9867 42 -76.0703 43 -75.5099 44 -76.0486 45 -76.0893
46 -76.0569 47 -76.4083 48 -75.5399 49 -75.8140 50 -76.0373
51 -75.8763 52 -76.5127 53 -76.0266 54 -76.0901 55 -75.9745
56 -76.0555 57 -76.0737 58 -76.0535 59 -76.1069 60 -75.9879
61 -75.9553 62 -76.2153 63 -75.5445 64 -76.2709 65 -76.0657
66 -76.6079 67 -76.5768 68 -76.2039 69 -76.0428 70 -76.2842
71 -76.0735 72 -76.0837 73 -76.0551 74 -76.2578 75 -76.1167
76 -76.3976 77 -76.1451 78 -76.0033 79 -75.5720 80 -75.8937
81 -76.0297 82 -76.2111 83 -76.5744 84 -76.0245 85 -76.0841
86 -76.6318 87 -76.0552 88 -76.2714 89 -76.0412 90 -76.1752
91 -76.0348 92 -75.5447 93 -76.0556 94 -76.7012 95 -75.6666
96 -76.0537 97 -76.0016 98 -76.0719 99 -75.7379 100 -75.1549
101 -76.2579 102 -39.0022 103 -40.7587 104 -39.0419 105 -40.7343
106 -39.0146 107 -40.7954 108 -39.0500 109 -40.7965 110 -40.0472
111 -40.0970 112 -40.2625 113 -39.9245 114 -39.8494 115 -39.5227
116 -39.9348 117 -40.8210
E-fermi : -1.7304 XC(G=0): -6.1375 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7203 2.00000
3 -21.5812 2.00000
4 -21.5238 2.00000
5 -21.4306 2.00000
6 -21.4119 2.00000
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205 -4.1468 2.00000
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248 -3.1480 2.00000
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250 -3.1206 2.00000
251 -3.0977 2.00000
252 -3.0829 2.00000
253 -3.0549 2.00000
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255 -3.0258 2.00000
256 -3.0087 2.00000
257 -2.9899 2.00000
258 -2.9757 2.00000
259 -2.9582 2.00000
260 -2.9299 2.00000
261 -2.9011 2.00000
262 -2.8829 2.00000
263 -2.8775 2.00000
264 -2.8467 2.00000
265 -2.8021 2.00000
266 -2.7611 2.00000
267 -2.7210 2.00000
268 -2.7158 2.00000
269 -2.6600 2.00000
270 -2.6422 2.00000
271 -2.6317 2.00000
272 -2.6226 2.00000
273 -2.5618 2.00000
274 -2.5343 2.00000
275 -2.5196 2.00000
276 -2.4771 2.00000
277 -2.4590 2.00000
278 -2.3769 2.00005
279 -2.2357 2.00206
280 -1.8997 2.00186
281 2.6966 -0.00000
282 3.0611 -0.00000
283 3.5540 -0.00000
284 3.9460 0.00000
285 4.3167 0.00000
286 4.3395 0.00000
287 4.5301 0.00000
288 4.6039 0.00000
289 4.6458 0.00000
290 4.8093 0.00000
291 4.8998 0.00000
292 5.0316 0.00000
293 5.0471 0.00000
294 5.2020 0.00000
295 5.2598 0.00000
296 5.3300 0.00000
297 5.3922 0.00000
298 5.4227 0.00000
299 5.5010 0.00000
300 5.5197 0.00000
301 5.5992 0.00000
302 5.6671 0.00000
303 5.7831 0.00000
304 5.8342 0.00000
305 5.9042 0.00000
306 5.9793 0.00000
307 6.0410 0.00000
308 6.0783 0.00000
309 6.1336 0.00000
310 6.1953 0.00000
311 6.2088 0.00000
312 6.2343 0.00000
313 6.2978 0.00000
314 6.3797 0.00000
315 6.3989 0.00000
316 6.4096 0.00000
317 6.4456 0.00000
318 6.4849 0.00000
319 6.5313 0.00000
320 6.5419 0.00000
321 6.5902 0.00000
322 6.6209 0.00000
323 6.6291 0.00000
324 6.6547 0.00000
325 6.6932 0.00000
326 6.7119 0.00000
327 6.7699 0.00000
328 6.7889 0.00000
329 6.8390 0.00000
330 6.8589 0.00000
331 6.8838 0.00000
332 6.9148 0.00000
333 6.9631 0.00000
334 6.9943 0.00000
335 7.0150 0.00000
336 7.0603 0.00000
337 7.0881 0.00000
338 7.1242 0.00000
339 7.1536 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0618 2.00000
2 -21.6516 2.00000
3 -21.6132 2.00000
4 -21.5685 2.00000
5 -21.4871 2.00000
6 -21.4409 2.00000
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335 7.0202 0.00000
336 7.0527 0.00000
337 7.0854 0.00000
338 7.1091 0.00000
339 7.1572 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.189 26.777 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.777 37.371 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.280 -0.000 0.000 7.982 -0.000 0.000
-0.001 -0.002 -0.000 4.280 -0.000 -0.000 7.982 -0.000
-0.001 -0.001 0.000 -0.000 4.280 0.000 -0.000 7.982
-0.004 -0.005 7.982 -0.000 0.000 14.896 -0.001 0.000
-0.002 -0.003 -0.000 7.982 -0.000 -0.001 14.896 -0.001
-0.002 -0.003 0.000 -0.000 7.982 0.000 -0.001 14.896
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.006 0.073 -0.081 -0.005 -0.032
-7.077 3.881 -0.117 -0.002 -0.041 0.047 0.002 0.019
0.199 -0.117 5.978 0.058 -0.117 -1.967 -0.015 0.046
0.006 -0.002 0.058 6.439 0.020 -0.015 -2.147 -0.009
0.073 -0.041 -0.117 0.020 5.973 0.045 -0.009 -1.964
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-0.032 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57489.24293 57521.86657-68998.25766 -45.12561 333.44827 -149.41224
Hartree 67606.86312 67303.75774-56877.73508 10.97167 317.57300 -53.51501
E(xc) -2609.80155 -2607.97060 -2609.34519 0.80548 -0.09189 -0.30186
Local ************************117988.95145 54.34899 -653.77320 162.26951
n-local -804.58591 -797.26419 -780.74403 -10.94826 -0.95294 -3.56424
augment 337.14211 331.37749 328.70508 -0.03564 0.28337 2.93646
Kinetic 10553.99313 10461.97035 10416.77367 -2.57304 2.60548 43.02826
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7699970 -31.6301297 -48.0545536 7.4435855 -0.9079127 1.4408822
in kB -14.9594166 -22.7813364 -34.6108903 5.3611802 -0.6539165 1.0377833
external PRESSURE = -24.1172144 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.890E+02 -.146E+03 -.684E+03 -.102E+03 0.168E+03 0.656E+03 0.133E+02 -.220E+02 0.280E+02 -.255E-03 0.108E-03 0.764E-03
-.102E+03 0.855E+02 -.907E+03 0.914E+02 -.117E+03 0.920E+03 0.103E+02 0.319E+02 -.126E+02 0.323E-03 -.533E-03 0.374E-03
0.130E+03 -.129E+03 -.851E+03 -.156E+03 0.147E+03 0.839E+03 0.268E+02 -.180E+02 0.136E+02 -.262E-04 -.176E-03 0.744E-04
-.121E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 -.216E-04 -.666E-04 -.457E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.499E-04 -.742E-04 -.336E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 -.285E-04 -.304E-04 0.252E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.543E-04 0.782E-04 -.670E-05
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.858E-05 -.575E-04 -.106E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.739E+01 0.355E-04 -.702E-04 -.343E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.153E-04 -.498E-04 0.553E-04
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.422E-04 0.689E-04 -.585E-05
-.298E+02 0.389E+02 -.280E+02 0.352E+02 -.421E+02 0.235E+02 -.547E+01 0.320E+01 0.455E+01 0.671E-04 -.583E-04 0.544E-04
0.455E+02 0.541E+02 -.950E+02 -.514E+02 -.588E+02 0.916E+02 0.578E+01 0.465E+01 0.341E+01 -.406E-04 0.265E-04 0.105E-03
0.481E+02 -.750E+02 -.145E+03 -.530E+02 0.815E+02 0.145E+03 0.502E+01 -.653E+01 0.553E+00 0.388E-04 0.130E-04 0.841E-04
-.250E+02 0.747E+02 -.161E+03 0.273E+02 -.824E+02 0.161E+03 -.229E+01 0.776E+01 -.364E+00 -.611E-04 -.825E-05 0.176E-03
0.274E+02 -.396E+01 -.197E+03 -.317E+02 0.142E+01 0.204E+03 0.420E+01 0.255E+01 -.656E+01 -.386E-04 -.527E-05 0.130E-03
-.826E+02 -.422E+02 -.156E+03 0.891E+02 0.465E+02 0.157E+03 -.685E+01 -.424E+01 -.108E+01 0.457E-04 -.719E-04 0.292E-04
-.792E+01 -.641E+01 -.187E+03 0.971E+01 0.579E+01 0.192E+03 -.200E+01 0.595E+00 -.681E+01 0.251E-04 -.622E-04 -.807E-04
0.449E+02 -.707E+02 -.203E+03 -.475E+02 0.755E+02 0.211E+03 0.215E+01 -.433E+01 -.753E+01 -.786E-05 -.279E-06 0.910E-04
-----------------------------------------------------------------------------------------------
-.921E+02 -.831E+02 0.447E+02 0.362E-12 -.867E-12 0.313E-12 0.921E+02 0.831E+02 -.446E+02 0.929E-03 -.255E-02 0.289E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.002558 0.097254 0.207605
3.59852 1.21201 7.19910 -0.066075 -0.054432 0.064748
2.95594 0.86475 14.26889 0.061172 0.033451 -0.048441
0.93550 3.87752 3.50982 -0.002812 -0.038334 0.098878
0.86725 3.72603 10.84013 -0.034686 0.406960 -0.353964
3.38170 3.61775 5.35951 -0.004175 0.014544 0.043607
3.33657 3.40721 12.59384 0.088823 0.165692 0.269607
1.21249 6.15458 8.95201 -0.099501 -0.198762 0.316178
3.65594 6.08705 7.18763 -0.014825 0.009959 0.167008
3.13109 5.82761 14.45418 -0.337201 -0.235000 -0.793375
1.06302 8.73520 3.43736 0.001350 0.000101 0.093450
0.81718 8.54004 10.86348 0.280660 -0.138492 0.028703
3.46113 8.49872 5.35635 -0.011794 -0.034866 0.042655
3.33083 8.18393 12.62870 -0.001634 0.023084 -0.012900
6.04509 1.69179 9.06343 0.023105 -0.032109 -0.076967
8.42924 0.96791 7.22369 0.071877 -0.018936 0.028248
7.92581 1.18864 14.44953 -0.127377 -0.013336 0.026095
5.77098 3.59982 3.48316 0.048007 -0.014829 0.122635
5.80366 4.14238 10.80307 -0.274264 0.802516 -0.138211
8.20936 3.39079 5.37960 0.030265 0.029976 0.044578
8.12500 3.44330 12.56144 0.014028 0.015826 -0.019069
6.11699 6.61877 9.02632 -0.064270 -0.052164 0.233993
8.49158 5.89577 7.15046 0.048699 0.035589 0.141487
7.93716 6.38962 15.27822 -0.783032 -0.164305 0.135798
5.84218 8.47711 3.46119 0.041067 0.003924 0.129816
5.70641 9.01642 10.85556 0.392016 -0.660598 0.667424
8.30775 8.28976 5.30811 0.000379 0.008109 0.025593
8.15744 8.34337 12.76853 -0.060160 -0.021047 0.043325
9.39723 3.77920 15.24477 0.016179 0.002283 0.023151
5.29709 2.12335 15.27100 -0.079523 0.832889 0.426669
5.69867 4.97992 16.85107 2.058896 -1.487444 -1.174515
0.65333 0.17188 2.42458 -0.011134 -0.005013 -0.028185
0.74994 0.30361 10.27605 -0.115986 0.025964 -0.121013
2.89341 2.36961 6.29161 -0.000520 0.040430 -0.027371
2.96484 1.83061 12.94502 -0.020691 0.138514 0.042989
1.46045 2.64167 2.52413 0.010712 0.025001 -0.036676
1.47769 2.71859 9.72552 -0.027496 -0.175144 -0.143772
4.03057 4.79419 6.27937 0.018247 -0.104743 -0.066876
3.47311 4.31543 13.97572 -0.018961 -0.166415 -0.102811
4.48867 3.03385 4.31613 0.052075 -0.018831 -0.053525
4.32554 3.67707 11.26406 -0.497111 -0.637324 1.396986
2.12600 4.26732 4.55778 -0.065638 0.023273 -0.043687
1.89480 3.96233 12.04334 0.014727 0.030861 0.039770
2.56083 0.70821 8.35057 0.054028 -0.006631 -0.077017
1.47229 0.71128 14.92837 -0.032171 -0.012302 0.011917
0.09234 1.43359 7.87808 -0.058492 0.018510 -0.090599
8.73385 2.25037 15.41555 0.022842 0.016791 0.035013
0.45069 5.09392 2.57366 -0.007762 0.005746 -0.022368
0.64666 5.15975 10.10701 -0.231396 0.161811 -0.448394
2.96019 7.25541 6.28748 -0.017795 0.078897 -0.069791
3.66643 6.69874 13.17799 0.057706 0.293346 -0.016182
1.57142 7.45479 2.50207 0.007935 -0.020819 -0.033172
1.35941 7.60751 9.65855 -0.024449 0.087747 -0.022444
4.06550 9.69238 6.28906 0.020636 -0.061934 -0.041577
3.64294 9.19519 13.86304 -0.037216 -0.050486 -0.023305
4.59993 7.91068 4.35144 0.043750 0.002399 -0.038181
4.24174 8.50351 11.33393 0.321858 0.096351 -0.327646
2.23129 9.13437 4.50555 -0.051001 0.023694 -0.038086
1.78324 8.43862 12.17369 0.022554 -0.044423 0.013491
2.65578 5.64968 8.40041 0.076275 0.024629 -0.121632
0.23574 6.28246 7.66394 -0.035920 0.057603 -0.125831
9.04758 5.27663 15.89100 -0.223828 0.058275 -0.014636
5.39286 9.64919 2.45196 0.007147 -0.009619 -0.038729
5.56414 0.80571 10.34677 0.086647 -0.036506 0.180198
7.92117 1.92295 6.01240 -0.028986 0.053529 -0.021966
7.62847 1.95019 13.02334 0.007167 0.022373 0.003617
6.29447 2.33133 2.54012 -0.011499 0.008194 -0.033392
6.37552 3.18754 9.61375 0.072475 -0.094378 0.105610
8.52188 4.35878 6.64657 -0.009506 -0.118914 -0.097011
8.94706 4.18181 13.72824 0.002677 0.021611 0.058698
9.45771 3.23266 4.35854 0.086498 -0.022277 -0.062734
9.17844 3.20512 11.41567 1.187490 -0.303759 -1.836922
6.93539 3.97313 4.56129 -0.078057 0.018609 -0.050408
6.83971 4.25378 12.05206 0.003329 0.021022 0.013922
7.34988 0.97375 8.43341 -0.057013 0.016290 0.011912
6.50747 0.94416 15.25602 -0.192752 0.336387 0.090573
4.90850 1.83569 7.92020 0.031581 0.004446 0.013870
3.83432 1.44157 15.52541 0.247248 0.080235 0.050042
5.35614 4.78866 2.48025 -0.009044 0.016792 -0.062913
5.68422 5.66589 10.26642 -0.176255 0.090071 -0.388845
8.00619 6.80270 5.89388 -0.032412 0.065315 -0.059555
8.08947 7.00124 13.72615 -0.047201 -0.139770 0.233797
6.33458 7.19421 2.52223 0.008240 -0.001575 -0.036323
6.27448 8.11851 9.63065 -0.008165 0.080345 -0.135908
8.62408 9.22829 6.60010 0.009180 -0.059621 -0.046926
8.63296 9.53437 13.90390 -0.009384 0.029938 0.013259
9.55504 8.15649 4.28762 0.091784 -0.020341 -0.049072
9.08290 8.09782 11.38952 -0.693960 0.293620 1.675922
7.03777 8.88650 4.49301 -0.092655 0.047072 -0.068408
6.71729 8.84531 12.16314 -0.002453 0.016004 0.013186
7.51958 6.08489 8.43223 0.007711 -0.017160 -0.073201
6.47136 5.61788 15.41666 -0.315201 0.385299 1.301727
5.02470 6.66391 7.83341 -0.035206 0.014803 -0.112166
3.87866 6.04388 15.89714 1.075756 -1.106959 -1.197477
5.45525 3.35837 16.32532 -0.633968 0.703437 0.100791
5.28774 2.65443 13.69847 -0.052238 -0.037980 0.136940
8.09314 7.60846 16.37800 0.015146 -0.069189 -0.039721
1.18177 3.56286 15.75918 -0.060821 0.000983 -0.016049
1.58612 6.31080 14.62700 -0.098206 0.075764 0.105801
6.95478 4.52227 17.89396 0.163281 0.378735 0.035559
4.77241 5.81047 17.99059 0.363767 -0.338209 1.453518
0.96103 1.11568 2.52083 0.002017 -0.017600 -0.001803
1.90207 2.92574 1.70741 0.006538 -0.015952 0.014593
0.89076 5.98822 2.57460 0.006909 0.001577 0.004989
2.00258 7.70348 1.66802 -0.001412 -0.009216 0.031589
5.72800 0.84158 2.53904 0.005391 -0.012953 -0.016699
6.67070 2.59686 1.68494 0.004589 -0.011355 0.016519
5.73064 5.71084 2.54542 0.014729 0.012907 0.004808
6.72419 7.44694 1.66909 0.010106 -0.015298 0.026177
5.98829 2.23863 13.14698 -0.062293 -0.014619 0.027851
0.79429 0.15602 14.49743 -0.060917 -0.024282 -0.021806
7.48993 8.36636 16.28512 0.039316 -0.028813 -0.016925
1.43803 2.61656 15.78970 0.000799 0.028648 -0.020287
1.10935 5.99254 15.41578 -0.165875 0.022603 0.026893
7.76339 5.05614 18.00859 -0.365514 -0.003867 -0.180990
5.08084 5.70957 18.95274 -0.208544 -0.019423 -1.894001
3.62187 6.51726 16.68519 -0.506390 0.479748 0.658676
-----------------------------------------------------------------------------------
total drift: -0.010011 -0.010637 0.068012
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.7645381791 eV
energy without entropy= -845.7767383204 energy(sigma->0) = -845.76860489
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.623 0.994 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.601 0.910 0.457 1.968
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.983 0.502 2.112
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.626 0.991 0.520 2.137
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.915 0.440 1.970
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.436 1.931
29 0.622 0.951 0.469 2.043
30 0.619 0.947 0.470 2.035
31 0.592 0.833 0.377 1.802
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.234 2.988 0.006 4.228
40 1.235 2.990 0.006 4.230
41 1.235 2.974 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.236 3.005 0.006 4.247
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.987 0.006 4.232
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 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 2.994 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.947 0.006 4.195
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.242 2.944 0.007 4.192
77 1.231 3.005 0.005 4.241
78 1.243 2.970 0.007 4.220
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.964 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.243 2.920 0.006 4.169
93 1.231 3.007 0.005 4.242
94 1.232 3.003 0.009 4.244
95 1.226 2.962 0.004 4.191
96 1.245 2.976 0.010 4.232
97 1.244 2.950 0.011 4.205
98 1.246 2.955 0.011 4.212
99 1.245 2.963 0.011 4.219
100 1.243 2.944 0.010 4.196
101 1.248 2.918 0.009 4.175
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 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.141 0.005 0.000 0.146
117 0.152 0.007 0.000 0.159
--------------------------------------------------
tot 108.07 238.98 15.95 363.01
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1072.255
User time (sec): 880.177
System time (sec): 192.078
Elapsed time (sec): 1072.281
Maximum memory used (kb): 942768.
Average memory used (kb): N/A
Minor page faults: 311214
Major page faults: 0
Voluntary context switches: 22123