iterations/neb0_image06_iter55_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 14:37:52
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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 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 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.347 0.536- 39 1.63 43 1.64 35 1.65 41 1.66
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.592 0.615- 39 1.61 99 1.63 51 1.63 94 1.65
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.124 0.618- 66 1.65 47 1.65 76 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.659 0.654- 92 1.62 97 1.64 82 1.68 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68
31 0.578 0.514 0.716- 95 1.66 92 1.68 100 1.69 101 1.73 94 2.07
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.354 0.438 0.594- 10 1.61 7 1.63
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.66
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.638- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.689 0.563- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.592- 3 1.62 14 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.920 0.538 0.679- 29 1.66 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.65
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.111 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.663- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.718 0.587- 28 1.66 24 1.68
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 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 0.933 0.831 0.486- 12 1.63 28 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.590 0.662- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.412 0.600 0.675- 117 1.02 10 1.65 31 2.07
95 0.545 0.354 0.696- 30 1.60 31 1.66
96 0.541 0.275 0.584- 110 0.99 30 1.66
97 0.835 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.63
99 0.168 0.650 0.628- 114 0.97 10 1.63
100 0.698 0.483 0.766- 115 0.97 31 1.69
101 0.469 0.590 0.765- 116 0.99 31 1.73
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.612 0.228 0.562- 96 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.770 0.859 0.696- 97 0.97
113 0.148 0.271 0.674- 98 0.98
114 0.116 0.614 0.660- 99 0.97
115 0.784 0.532 0.764- 100 0.97
116 0.512 0.604 0.803- 101 0.99
117 0.382 0.643 0.712- 94 1.02
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)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.302664240 0.088983320 0.609265850
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342658990 0.346769330 0.536177320
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321804590 0.592350790 0.614761570
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.343141740 0.841051850 0.539001210
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810082140 0.124319990 0.617679190
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834818770 0.353595430 0.536005230
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811600050 0.658986660 0.653775770
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836734320 0.856128000 0.545398070
0.962918480 0.387868870 0.650873870
0.537971460 0.228026530 0.651983310
0.577908980 0.513996560 0.716274740
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301860570 0.187314900 0.552369600
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.354204670 0.438403000 0.594276860
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195389590 0.407312770 0.513534020
0.263719420 0.072158670 0.356370560
0.150344750 0.072270830 0.637676370
0.010392970 0.146599630 0.336202620
0.897056540 0.230900260 0.658601470
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378041810 0.689392880 0.562891340
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.375055900 0.945011590 0.591575190
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183786060 0.863976200 0.519726370
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919720520 0.538201550 0.679307650
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782000090 0.201345290 0.556245590
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919974170 0.428835520 0.585749550
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703051010 0.437079870 0.514309370
0.755190000 0.099409530 0.359906590
0.664813990 0.111031590 0.653346430
0.504645980 0.187864810 0.338000330
0.391692180 0.150844640 0.662811350
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828592070 0.718208590 0.586755710
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.880121890 0.978520680 0.594900290
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689381540 0.906922560 0.519059500
0.772605710 0.623934630 0.359856240
0.661540620 0.590010850 0.662261610
0.516571310 0.683355240 0.334295690
0.411770500 0.599501790 0.674580950
0.545225170 0.354276800 0.695842330
0.540571790 0.275448620 0.583803360
0.834613420 0.784192650 0.699816280
0.119854070 0.368095510 0.672979870
0.168275850 0.649872380 0.628318090
0.697958020 0.483197220 0.766492110
0.469346740 0.589975990 0.765190700
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.612029610 0.227901960 0.561530260
0.081235400 0.015248710 0.618962350
0.769526540 0.859202750 0.695803940
0.147719180 0.271432450 0.674235790
0.116364620 0.613609960 0.660474050
0.784092600 0.532326510 0.763971710
0.512123910 0.604226520 0.803028540
0.382040340 0.643130560 0.712356750
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)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30266424 0.08898332 0.60926585
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34265899 0.34676933 0.53617732
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32180459 0.59235079 0.61476157
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34314174 0.84105185 0.53900121
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81008214 0.12431999 0.61767919
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83481877 0.35359543 0.53600523
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81160005 0.65898666 0.65377577
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83673432 0.85612800 0.54539807
0.96291848 0.38786887 0.65087387
0.53797146 0.22802653 0.65198331
0.57790898 0.51399656 0.71627474
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30186057 0.18731490 0.55236960
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35420467 0.43840300 0.59427686
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19538959 0.40731277 0.51353402
0.26371942 0.07215867 0.35637056
0.15034475 0.07227083 0.63767637
0.01039297 0.14659963 0.33620262
0.89705654 0.23090026 0.65860147
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37804181 0.68939288 0.56289134
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37505590 0.94501159 0.59157519
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18378606 0.86397620 0.51972637
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91972052 0.53820155 0.67930765
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78200009 0.20134529 0.55624559
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91997417 0.42883552 0.58574955
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70305101 0.43707987 0.51430937
0.75519000 0.09940953 0.35990659
0.66481399 0.11103159 0.65334643
0.50464598 0.18786481 0.33800033
0.39169218 0.15084464 0.66281135
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82859207 0.71820859 0.58675571
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88012189 0.97852068 0.59490029
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68938154 0.90692256 0.51905950
0.77260571 0.62393463 0.35985624
0.66154062 0.59001085 0.66226161
0.51657131 0.68335524 0.33429569
0.41177050 0.59950179 0.67458095
0.54522517 0.35427680 0.69584233
0.54057179 0.27544862 0.58380336
0.83461342 0.78419265 0.69981628
0.11985407 0.36809551 0.67297987
0.16827585 0.64987238 0.62831809
0.69795802 0.48319722 0.76649211
0.46934674 0.58997599 0.76519070
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61202961 0.22790196 0.56153026
0.08123540 0.01524871 0.61896235
0.76952654 0.85920275 0.69580394
0.14771918 0.27143245 0.67423579
0.11636462 0.61360996 0.66047405
0.78409260 0.53232651 0.76397171
0.51212391 0.60422652 0.80302854
0.38204034 0.64313056 0.71235675
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94925721 0.86708194 14.27368537
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33897885 3.37903132 12.56139068
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13576690 5.77205565 14.40243734
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34368292 8.19547836 12.62754787
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89369960 1.21141376 14.47079041
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13474124 3.44554702 12.55735901
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.90849060 6.42137689 15.31644953
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15340697 8.34238519 12.77741146
9.38298580 3.77951839 15.24846475
5.24216606 2.22196348 15.27445635
5.63133003 5.00854696 16.78065540
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94142599 1.82525633 12.94073823
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.45148365 4.27193912 13.92252811
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90393869 3.96898597 12.03091069
2.56976642 0.70313717 8.34893544
1.46500735 0.70423009 14.93927794
0.10127243 1.42851371 7.87644740
8.74120598 2.24996602 15.42950449
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68376037 6.71766483 13.18723819
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65466471 9.20849534 13.85923425
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79087018 8.41886057 12.17598308
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.96205106 5.24440813 15.91460225
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62005912 1.96197294 13.03154368
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96452270 4.17871053 13.72275302
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85075402 4.25904612 12.04907534
7.35881302 0.96867827 8.43177642
6.47816026 1.08192734 15.30639109
4.91743192 1.83061483 7.91856357
3.81677394 1.46987844 15.52813221
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07406628 6.99845433 13.74632501
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.57618934 9.53501863 13.93713363
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71755433 8.83734364 12.16035987
7.52851727 6.07981869 8.43059684
6.44626349 5.74925453 15.51525308
5.03363615 6.65883213 7.83177245
4.01242352 5.84173728 15.80386663
5.31284853 3.45218651 16.30197144
5.26750450 2.68405950 13.67715830
8.13274024 7.64142412 16.39507187
1.16789641 3.58684044 15.76635704
1.63973373 6.33256443 14.72003515
6.80112629 4.70842833 17.95713188
4.57346483 5.74891484 17.92664286
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.96381237 2.22074963 13.15535124
0.79158373 0.14858831 14.50085187
7.49851285 8.37234654 16.30107205
1.43942296 2.64492465 15.79578033
1.13389409 5.97921181 15.47337469
7.64044920 5.18715986 17.89808475
4.99029926 5.88777656 18.81309567
3.72272333 6.26686998 16.68886598
--------------------------------------------------------------------------------------------------------
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 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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 1350
Maximum index for augmentation-charges 1361 (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) : 0.4238886E+04 (-0.2386111E+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 = 46012.46871622
-Hartree energ DENC = -76121.62667568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19831544
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01227030
eigenvalues EBANDS = -1925.20225958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.88574250 eV
energy without entropy = 4238.89801280 energy(sigma->0) = 4238.88983260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667241E+04 (-0.4570111E+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 = 46012.46871622
-Hartree energ DENC = -76121.62667568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19831544
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02303565
eigenvalues EBANDS = -6592.47896047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.35565245 eV
energy without entropy = -428.37868809 energy(sigma->0) = -428.36333100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139635E+03 (-0.5117283E+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 = 46012.46871622
-Hartree energ DENC = -76121.62667568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19831544
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02089080
eigenvalues EBANDS = -7106.44028732
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.31912415 eV
energy without entropy = -942.34001495 energy(sigma->0) = -942.32608775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1226041E+02 (-0.1221490E+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 = 46012.46871622
-Hartree energ DENC = -76121.62667568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19831544
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02109636
eigenvalues EBANDS = -7118.70090152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.57953278 eV
energy without entropy = -954.60062914 energy(sigma->0) = -954.58656490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3966370E+00 (-0.3960923E+00)
number of electron 560.0000195 magnetization
augmentation part 51.8883113 magnetization
Broyden mixing:
rms(total) = 0.81105E+01 rms(broyden)= 0.81049E+01
rms(prec ) = 0.84224E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -76121.62667568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19831544
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02079489
eigenvalues EBANDS = -7119.09723708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.97616981 eV
energy without entropy = -954.99696470 energy(sigma->0) = -954.98310144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079332E+03 (-0.4698021E+02)
number of electron 560.0000170 magnetization
augmentation part 42.2546867 magnetization
Broyden mixing:
rms(total) = 0.37515E+01 rms(broyden)= 0.37492E+01
rms(prec ) = 0.37844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77435.00313114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.94627705
PAW double counting = 45833.67293433 -45437.01453692
entropy T*S EENTRO = 0.01174693
eigenvalues EBANDS = -5757.84213327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04295582 eV
energy without entropy = -847.05470274 energy(sigma->0) = -847.04687146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4635131E+00 (-0.1457020E+01)
number of electron 560.0000169 magnetization
augmentation part 41.5670924 magnetization
Broyden mixing:
rms(total) = 0.14571E+01 rms(broyden)= 0.14569E+01
rms(prec ) = 0.14855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.2763 1.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77649.98778375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.04809520
PAW double counting = 65377.06011777 -64980.08465261
entropy T*S EENTRO = 0.01160553
eigenvalues EBANDS = -5553.81271206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57944272 eV
energy without entropy = -846.59104825 energy(sigma->0) = -846.58331123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3529930E+00 (-0.9667925E-01)
number of electron 560.0000170 magnetization
augmentation part 41.7839216 magnetization
Broyden mixing:
rms(total) = 0.59678E+00 rms(broyden)= 0.59676E+00
rms(prec ) = 0.61469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0845 1.0845 2.5034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77753.47255185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95759247
PAW double counting = 75276.57857821 -74879.64778105
entropy T*S EENTRO = 0.01160831
eigenvalues EBANDS = -5453.83978297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22644967 eV
energy without entropy = -846.23805797 energy(sigma->0) = -846.23031910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6934769E-01 (-0.4244496E-01)
number of electron 560.0000170 magnetization
augmentation part 41.7074725 magnetization
Broyden mixing:
rms(total) = 0.86448E-01 rms(broyden)= 0.86404E-01
rms(prec ) = 0.99133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
2.5171 1.0366 1.0366 1.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77887.79964015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90411145
PAW double counting = 83154.61537934 -82758.25280554
entropy T*S EENTRO = 0.01160584
eigenvalues EBANDS = -5324.82164012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15710198 eV
energy without entropy = -846.16870782 energy(sigma->0) = -846.16097059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3951984E-02 (-0.6827284E-02)
number of electron 560.0000170 magnetization
augmentation part 41.6653268 magnetization
Broyden mixing:
rms(total) = 0.57470E-01 rms(broyden)= 0.57440E-01
rms(prec ) = 0.68135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
2.5578 1.6845 1.0245 1.0245 0.6914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77915.17945222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45650029
PAW double counting = 82693.79121213 -82297.38745306
entropy T*S EENTRO = 0.01160396
eigenvalues EBANDS = -5298.03144830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15315000 eV
energy without entropy = -846.16475396 energy(sigma->0) = -846.15701798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5742506E-02 (-0.6879628E-03)
number of electron 560.0000170 magnetization
augmentation part 41.6787675 magnetization
Broyden mixing:
rms(total) = 0.31796E-01 rms(broyden)= 0.31792E-01
rms(prec ) = 0.43425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
2.4887 2.3035 1.0332 1.0332 1.0211 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77929.88309314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58849079
PAW double counting = 82483.48527803 -82086.99318577
entropy T*S EENTRO = 0.01160617
eigenvalues EBANDS = -5283.54239078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14740749 eV
energy without entropy = -846.15901366 energy(sigma->0) = -846.15127621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.5358035E-02 (-0.7401831E-03)
number of electron 560.0000170 magnetization
augmentation part 41.6789418 magnetization
Broyden mixing:
rms(total) = 0.12460E-01 rms(broyden)= 0.12447E-01
rms(prec ) = 0.23614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5075
2.9512 2.5129 1.1514 1.1514 0.9148 0.9354 0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77952.19884099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74581499
PAW double counting = 82156.78258486 -81760.22088177
entropy T*S EENTRO = 0.01161359
eigenvalues EBANDS = -5261.44822734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14204945 eV
energy without entropy = -846.15366304 energy(sigma->0) = -846.14592065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.9885811E-04 (-0.4956225E-03)
number of electron 560.0000170 magnetization
augmentation part 41.6846171 magnetization
Broyden mixing:
rms(total) = 0.14729E-01 rms(broyden)= 0.14722E-01
rms(prec ) = 0.19813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
3.1630 2.5379 1.1663 1.1663 1.1525 1.1525 0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77969.36830320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83123337
PAW double counting = 82072.51662511 -81675.90470983
entropy T*S EENTRO = 0.01162245
eigenvalues EBANDS = -5244.41430571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14195060 eV
energy without entropy = -846.15357304 energy(sigma->0) = -846.14582475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3192665E-02 (-0.3411417E-03)
number of electron 560.0000170 magnetization
augmentation part 41.6824403 magnetization
Broyden mixing:
rms(total) = 0.10131E-01 rms(broyden)= 0.10121E-01
rms(prec ) = 0.13455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6419
3.6478 2.4419 2.4419 1.1400 1.1400 0.9775 0.9775 1.0053 1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77980.34480757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87105621
PAW double counting = 82124.02986964 -81727.41845072
entropy T*S EENTRO = 0.01162576
eigenvalues EBANDS = -5233.48032378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14514326 eV
energy without entropy = -846.15676902 energy(sigma->0) = -846.14901851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5177349E-02 (-0.1464025E-03)
number of electron 560.0000170 magnetization
augmentation part 41.6814023 magnetization
Broyden mixing:
rms(total) = 0.41844E-02 rms(broyden)= 0.41778E-02
rms(prec ) = 0.58162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7559
5.1526 2.7858 2.4762 1.0843 1.0843 1.1079 1.1079 0.9152 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77992.24803369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90523191
PAW double counting = 82237.26420316 -81840.65960525
entropy T*S EENTRO = 0.01163718
eigenvalues EBANDS = -5221.60964113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15032061 eV
energy without entropy = -846.16195779 energy(sigma->0) = -846.15419967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2222650E-02 (-0.5706181E-04)
number of electron 560.0000170 magnetization
augmentation part 41.6789727 magnetization
Broyden mixing:
rms(total) = 0.38168E-02 rms(broyden)= 0.38149E-02
rms(prec ) = 0.44718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7046
5.4725 2.7619 2.4792 1.0971 1.0971 0.9147 0.9147 1.0244 1.0244 0.9820
0.9820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77996.91733549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91540758
PAW double counting = 82236.81699496 -81840.21769679
entropy T*S EENTRO = 0.01164060
eigenvalues EBANDS = -5216.94744134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15254326 eV
energy without entropy = -846.16418386 energy(sigma->0) = -846.15642346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1016109E-02 (-0.1561199E-04)
number of electron 560.0000170 magnetization
augmentation part 41.6797095 magnetization
Broyden mixing:
rms(total) = 0.23737E-02 rms(broyden)= 0.23727E-02
rms(prec ) = 0.29187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7718
5.9180 2.7555 2.4550 1.5310 1.5310 1.1095 1.1095 0.9669 0.9506 0.9506
0.9920 0.9920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77997.65698999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90917902
PAW double counting = 82224.23450902 -81827.63372014
entropy T*S EENTRO = 0.01164014
eigenvalues EBANDS = -5216.20406463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15355937 eV
energy without entropy = -846.16519951 energy(sigma->0) = -846.15743942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1101436E-02 (-0.4539274E-05)
number of electron 560.0000170 magnetization
augmentation part 41.6797445 magnetization
Broyden mixing:
rms(total) = 0.10655E-02 rms(broyden)= 0.10649E-02
rms(prec ) = 0.14834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8863
7.2098 3.2267 2.5217 2.3786 0.9609 0.9609 1.1820 1.1820 0.8742 1.0065
1.0065 1.0058 1.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77998.41674816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90582036
PAW double counting = 82213.34983072 -81816.75066344
entropy T*S EENTRO = 0.01164047
eigenvalues EBANDS = -5215.44042796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15466080 eV
energy without entropy = -846.16630127 energy(sigma->0) = -846.15854096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6164556E-03 (-0.3077225E-05)
number of electron 560.0000170 magnetization
augmentation part 41.6799250 magnetization
Broyden mixing:
rms(total) = 0.84415E-03 rms(broyden)= 0.84380E-03
rms(prec ) = 0.99624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8696
7.3452 3.2573 2.5221 2.4187 1.3173 1.3173 0.9923 0.9923 1.0596 1.0596
1.0914 0.9926 0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77998.95200484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90213382
PAW double counting = 82209.90765923 -81813.30948286
entropy T*S EENTRO = 0.01164117
eigenvalues EBANDS = -5214.90111099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15527726 eV
energy without entropy = -846.16691843 energy(sigma->0) = -846.15915765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.1278876E-03 (-0.2702137E-05)
number of electron 560.0000170 magnetization
augmentation part 41.6798548 magnetization
Broyden mixing:
rms(total) = 0.67239E-03 rms(broyden)= 0.67143E-03
rms(prec ) = 0.76484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8204
7.4647 3.3222 2.6246 2.4421 1.1956 1.1956 1.1028 1.1028 0.9776 0.9073
0.9073 1.0656 1.0656 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77998.97281015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90341732
PAW double counting = 82209.64106515 -81813.04236459
entropy T*S EENTRO = 0.01164160
eigenvalues EBANDS = -5214.88224169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15540515 eV
energy without entropy = -846.16704675 energy(sigma->0) = -846.15928568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5429643E-04 (-0.4186728E-06)
number of electron 560.0000170 magnetization
augmentation part 41.6799759 magnetization
Broyden mixing:
rms(total) = 0.38458E-03 rms(broyden)= 0.38444E-03
rms(prec ) = 0.46051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8812
7.7284 3.7622 2.7239 2.4467 1.6076 1.6076 1.1149 1.1149 0.9953 0.9953
1.1049 1.0823 1.0823 0.8774 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77998.96839643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90274492
PAW double counting = 82208.77986138 -81812.18051676
entropy T*S EENTRO = 0.01164155
eigenvalues EBANDS = -5214.88668132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15545944 eV
energy without entropy = -846.16710100 energy(sigma->0) = -846.15933996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5908696E-04 (-0.4244172E-06)
number of electron 560.0000170 magnetization
augmentation part 41.6799344 magnetization
Broyden mixing:
rms(total) = 0.20846E-03 rms(broyden)= 0.20821E-03
rms(prec ) = 0.24570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
8.1301 4.4588 2.8757 2.4914 1.8371 1.0369 1.0369 0.9860 0.9860 1.3230
1.3230 1.1568 1.0230 1.0230 0.9176 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77998.99020352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90376207
PAW double counting = 82209.44486790 -81812.84504069
entropy T*S EENTRO = 0.01164170
eigenvalues EBANDS = -5214.86643320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15551853 eV
energy without entropy = -846.16716023 energy(sigma->0) = -846.15939910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1035955E-04 (-0.2182841E-06)
number of electron 560.0000170 magnetization
augmentation part 41.6798819 magnetization
Broyden mixing:
rms(total) = 0.20877E-03 rms(broyden)= 0.20868E-03
rms(prec ) = 0.22917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8853
8.1531 4.6745 2.8937 2.5189 2.0040 1.3606 1.3606 1.1354 1.1354 0.9912
0.9912 1.0606 1.0606 1.0637 1.0135 0.8712 0.8712 0.7767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77999.00097035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90429609
PAW double counting = 82209.59530241 -81812.99538245
entropy T*S EENTRO = 0.01164174
eigenvalues EBANDS = -5214.85630354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15552889 eV
energy without entropy = -846.16717063 energy(sigma->0) = -846.15940947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2922396E-05 (-0.9729980E-07)
number of electron 560.0000170 magnetization
augmentation part 41.6798819 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.46871622
-Hartree energ DENC = -77998.99895861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90432755
PAW double counting = 82209.94916392 -81813.34927339
entropy T*S EENTRO = 0.01164172
eigenvalues EBANDS = -5214.85832022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15553181 eV
energy without entropy = -846.16717353 energy(sigma->0) = -846.15941239
--------------------------------------------------------------------------------------------------------
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 -90.2090 2 -90.2463 3 -90.0478 4 -89.9913 5 -89.9262
6 -90.2132 7 -90.2179 8 -90.0952 9 -90.1900 10 -89.9709
11 -89.9705 12 -90.2976 13 -90.2030 14 -90.1216 15 -90.3474
16 -90.2240 17 -90.9449 18 -90.0047 19 -90.2473 20 -90.1824
21 -90.2435 22 -90.1352 23 -90.1198 24 -90.4045 25 -89.9893
26 -90.4146 27 -90.1801 28 -91.0914 29 -90.5467 30 -90.3387
31 -90.1945 32 -75.5039 33 -76.1935 34 -76.1204 35 -75.8801
36 -76.5163 37 -76.0004 38 -76.1139 39 -75.7521 40 -76.0766
41 -76.1371 42 -76.0837 43 -75.5941 44 -76.1182 45 -76.1417
46 -76.1211 47 -76.4636 48 -75.5290 49 -75.8739 50 -76.0742
51 -75.9965 52 -76.4997 53 -76.1038 54 -76.1296 55 -76.0691
56 -76.0680 57 -76.1919 58 -76.0675 59 -76.2030 60 -76.0470
61 -76.0073 62 -76.2907 63 -75.5344 64 -76.3715 65 -76.1030
66 -76.6909 67 -76.5627 68 -76.2983 69 -76.0812 70 -76.3602
71 -76.0858 72 -76.1851 73 -76.0680 74 -76.3515 75 -76.1854
76 -76.4020 77 -76.2124 78 -76.0559 79 -75.5575 80 -75.9783
81 -76.0632 82 -76.2773 83 -76.5598 84 -76.1061 85 -76.1244
86 -76.7133 87 -76.0672 88 -76.3714 89 -76.0545 90 -76.3049
91 -76.0954 92 -75.7267 93 -76.1133 94 -76.4750 95 -75.9793
96 -76.2075 97 -76.0664 98 -76.1370 99 -75.9429 100 -75.0880
101 -75.9137 102 -38.9914 103 -40.7388 104 -39.0301 105 -40.7150
106 -39.0033 107 -40.7742 108 -39.0351 109 -40.7751 110 -40.1612
111 -40.1573 112 -40.3700 113 -40.0009 114 -40.0494 115 -39.5332
116 -39.8045 117 -39.6853
E-fermi : -1.7312 XC(G=0): -6.1289 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7747 2.00000
3 -21.6444 2.00000
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266 -2.8183 2.00000
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271 -2.6969 2.00000
272 -2.6326 2.00000
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275 -2.5601 2.00000
276 -2.5418 2.00000
277 -2.5281 2.00000
278 -2.4646 2.00000
279 -2.3484 2.00011
280 -1.9021 2.00534
281 2.7024 -0.00000
282 3.0806 -0.00000
283 3.6673 0.00000
284 4.0902 0.00000
285 4.3545 0.00000
286 4.3817 0.00000
287 4.4965 0.00000
288 4.6277 0.00000
289 4.7135 0.00000
290 4.8801 0.00000
291 4.9691 0.00000
292 5.0797 0.00000
293 5.1506 0.00000
294 5.2404 0.00000
295 5.2674 0.00000
296 5.3598 0.00000
297 5.3833 0.00000
298 5.4396 0.00000
299 5.5618 0.00000
300 5.5696 0.00000
301 5.6596 0.00000
302 5.7237 0.00000
303 5.7986 0.00000
304 5.8670 0.00000
305 5.9006 0.00000
306 5.9820 0.00000
307 6.0238 0.00000
308 6.0685 0.00000
309 6.1579 0.00000
310 6.2044 0.00000
311 6.2202 0.00000
312 6.2619 0.00000
313 6.3389 0.00000
314 6.3519 0.00000
315 6.3784 0.00000
316 6.4113 0.00000
317 6.4501 0.00000
318 6.4915 0.00000
319 6.5099 0.00000
320 6.5636 0.00000
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323 6.6319 0.00000
324 6.6660 0.00000
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327 6.7599 0.00000
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331 6.8753 0.00000
332 6.8904 0.00000
333 6.9151 0.00000
334 6.9580 0.00000
335 6.9914 0.00000
336 7.0063 0.00000
337 7.0511 0.00000
338 7.0816 0.00000
339 7.1069 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7367 2.00000
3 -21.6761 2.00000
4 -21.6068 2.00000
5 -21.5235 2.00000
6 -21.4695 2.00000
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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
19.198 26.790 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.790 37.389 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.985 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.985
-0.004 -0.005 7.985 -0.000 0.000 14.902 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.010 0.075 -0.081 -0.006 -0.033
-7.078 3.882 -0.117 -0.005 -0.042 0.047 0.003 0.019
0.199 -0.117 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.005 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -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 57481.65290 57327.34470-68796.71729 -12.39609 338.03298 -115.97142
Hartree 67538.19564 67103.89460-56643.06545 27.62919 330.57486 -18.36784
E(xc) -2610.84863 -2609.34808 -2610.45293 0.74819 -0.17911 -0.26467
Local ************************117546.99409 7.97065 -672.15845 91.98467
n-local -803.76966 -795.69651 -781.13543 -9.82621 -0.53007 -4.50159
augment 336.76735 331.70100 329.18109 -0.25246 0.32637 3.11738
Kinetic 10551.71732 10469.85813 10427.76847 -5.36889 4.53807 46.78645
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9336144 -25.7420467 -43.8302508 8.5043792 0.6046580 2.7829794
in kB -12.1962942 -18.5404938 -31.5683715 6.1252080 0.4354998 2.0044176
external PRESSURE = -20.7683865 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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-.104E+03 0.756E+02 -.918E+03 0.905E+02 -.101E+03 0.941E+03 0.135E+02 0.256E+02 -.231E+02 0.420E-03 -.404E-03 0.427E-03
0.156E+03 -.117E+03 -.880E+03 -.185E+03 0.121E+03 0.868E+03 0.295E+02 -.380E+01 0.129E+02 -.205E-03 -.507E-03 0.179E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.482E-04 0.107E-03 0.835E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.936E-04 -.134E-03 0.682E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.552E-04 0.123E-03 0.707E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.909E-04 0.525E-04 0.760E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.620E-04 0.116E-03 0.501E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.949E-05 -.121E-03 0.644E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.537E-04 0.114E-03 0.120E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.233E-04 0.440E-04 0.896E-04
-.308E+02 0.438E+02 -.299E+02 0.362E+02 -.472E+02 0.257E+02 -.540E+01 0.354E+01 0.429E+01 0.103E-03 -.589E-04 0.315E-04
0.463E+02 0.546E+02 -.934E+02 -.521E+02 -.593E+02 0.900E+02 0.574E+01 0.464E+01 0.346E+01 -.439E-07 0.108E-03 0.111E-03
0.505E+02 -.753E+02 -.145E+03 -.557E+02 0.817E+02 0.144E+03 0.529E+01 -.633E+01 0.570E+00 0.714E-04 -.313E-04 0.559E-04
-.248E+02 0.752E+02 -.160E+03 0.272E+02 -.829E+02 0.161E+03 -.242E+01 0.773E+01 -.360E+00 -.936E-04 0.363E-04 0.175E-03
0.320E+02 -.153E+01 -.196E+03 -.365E+02 -.135E+01 0.202E+03 0.446E+01 0.284E+01 -.633E+01 -.454E-04 -.292E-04 0.121E-03
-.863E+02 -.391E+02 -.147E+03 0.938E+02 0.431E+02 0.147E+03 -.734E+01 -.402E+01 0.310E+00 0.159E-03 -.326E-04 0.296E-04
-.163E+02 -.289E+02 -.191E+03 0.193E+02 0.297E+02 0.198E+03 -.319E+01 -.113E+01 -.706E+01 -.900E-06 -.896E-04 -.606E-04
0.527E+02 -.653E+02 -.189E+03 -.544E+02 0.677E+02 0.193E+03 0.181E+01 -.277E+01 -.587E+01 0.792E-05 -.755E-04 0.239E-04
-----------------------------------------------------------------------------------------------
-.997E+02 -.772E+02 0.656E+02 0.703E-12 -.128E-12 0.227E-11 0.998E+02 0.772E+02 -.656E+02 0.196E-02 -.413E-02 0.343E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.002784 0.096927 0.143895
3.60745 1.20693 7.19747 -0.072252 -0.055496 0.005618
2.94926 0.86708 14.27369 -0.004418 0.076232 0.044947
0.94443 3.87244 3.50819 -0.012169 -0.034175 0.055074
0.87618 3.72096 10.83849 -0.191480 0.438396 -0.558061
3.39064 3.61268 5.35788 -0.005184 0.016655 -0.000332
3.33898 3.37903 12.56139 -0.058330 0.004717 0.110009
1.22142 6.14950 8.95038 -0.111818 -0.210408 0.289803
3.66488 6.08197 7.18600 -0.020056 0.004834 0.124658
3.13577 5.77206 14.40244 0.131305 0.157731 0.021157
1.07195 8.73013 3.43572 0.002953 -0.001930 0.052654
0.82611 8.53496 10.86184 0.332168 -0.180093 0.078571
3.47007 8.49364 5.35472 -0.006704 -0.041764 -0.002825
3.34368 8.19548 12.62755 -0.126006 -0.065322 0.110947
6.05402 1.68671 9.06180 0.030843 -0.040587 -0.131862
8.43817 0.96283 7.22206 0.073769 -0.018389 -0.024791
7.89370 1.21141 14.47079 -0.096680 0.046644 0.039737
5.77992 3.59475 3.48153 0.052238 -0.014254 0.067075
5.81259 4.13731 10.80144 -0.211131 0.836388 -0.169847
8.21829 3.38571 5.37797 0.024515 0.041464 -0.001244
8.13474 3.44555 12.55736 -0.011363 -0.011864 0.071187
6.12592 6.61369 9.02469 -0.055894 -0.058310 0.190771
8.50051 5.89070 7.14882 0.061842 0.033026 0.106296
7.90849 6.42138 15.31645 0.108893 -0.040847 -0.110027
5.85112 8.47203 3.45956 0.038571 0.000411 0.083437
5.71534 9.01134 10.85393 0.330349 -0.658828 0.528599
8.31669 8.28469 5.30648 -0.000652 0.005416 -0.025911
8.15341 8.34239 12.77741 -0.027771 -0.136968 0.083566
9.38299 3.77952 15.24846 0.008151 0.036533 0.066902
5.24217 2.22196 15.27446 -0.029632 -0.097227 -0.081518
5.63133 5.00855 16.78066 0.159729 -0.003692 0.289948
0.66226 0.16681 2.42295 -0.009974 -0.011269 -0.012144
0.75887 0.29854 10.27441 -0.101001 0.008751 -0.078643
2.90234 2.36454 6.28998 0.001283 0.026593 -0.003116
2.94143 1.82526 12.94074 -0.018684 -0.168442 -0.009646
1.46938 2.63659 2.52250 0.010235 0.029160 -0.019284
1.48663 2.71351 9.72389 -0.020125 -0.193606 -0.134692
4.03951 4.78911 6.27773 0.020265 -0.094960 -0.047274
3.45148 4.27194 13.92253 -0.046387 0.033467 0.097829
4.49760 3.02877 4.31449 0.043162 -0.020682 -0.028995
4.33448 3.67200 11.26242 -0.346341 -0.663818 1.035113
2.13493 4.26225 4.55615 -0.055413 0.021954 -0.019278
1.90394 3.96899 12.03091 -0.001896 -0.026912 -0.024890
2.56977 0.70314 8.34894 0.043011 -0.005724 -0.052830
1.46501 0.70423 14.93928 0.059669 -0.045963 -0.116869
0.10127 1.42851 7.87645 -0.048716 0.019641 -0.062897
8.74121 2.24997 15.42950 0.018462 0.029457 -0.040645
0.45962 5.08884 2.57202 -0.005499 0.000068 -0.004743
0.65559 5.15467 10.10537 -0.262086 0.180239 -0.478390
2.96912 7.25033 6.28584 -0.016495 0.068886 -0.048795
3.68376 6.71766 13.18724 -0.099373 -0.100998 0.008656
1.58035 7.44972 2.50044 0.007901 -0.014659 -0.016264
1.36834 7.60243 9.65692 -0.031235 0.112548 -0.007788
4.07443 9.68731 6.28742 0.020027 -0.048488 -0.016880
3.65466 9.20850 13.85923 -0.047987 0.015599 0.010533
4.60886 7.90561 4.34981 0.032284 0.003421 -0.014636
4.25067 8.49844 11.33230 0.361922 0.163539 -0.429502
2.24022 9.12930 4.50392 -0.040579 0.024772 -0.014849
1.79087 8.41886 12.17598 -0.030491 0.055608 -0.044342
2.66471 5.64461 8.39878 0.072797 0.022520 -0.103598
0.24468 6.27738 7.66230 -0.027312 0.060784 -0.110841
8.96205 5.24441 15.91460 0.017947 0.150331 -0.083895
5.40179 9.64412 2.45033 0.004981 -0.013008 -0.021832
5.57307 0.80063 10.34514 0.076905 -0.032936 0.204330
7.93010 1.91788 6.01076 -0.028674 0.041852 0.000751
7.62006 1.96197 13.03154 0.007517 -0.036894 0.058934
6.30340 2.32626 2.53849 -0.015322 0.013867 -0.016080
6.38445 3.18246 9.61212 0.069632 -0.085621 0.141847
8.53081 4.35370 6.64493 -0.010836 -0.109176 -0.075712
8.96452 4.17871 13.72275 0.008600 0.032192 0.070101
9.46665 3.22759 4.35691 0.073156 -0.025912 -0.040205
9.18737 3.20005 11.41404 1.171330 -0.351842 -1.853948
6.94432 3.96806 4.55966 -0.064876 0.016271 -0.026497
6.85075 4.25905 12.04908 -0.021024 0.032449 -0.020084
7.35881 0.96868 8.43178 -0.071544 0.020947 0.038716
6.47816 1.08193 15.30639 -0.043638 -0.039888 -0.041104
4.91743 1.83061 7.91856 0.045648 0.008223 0.041377
3.81677 1.46988 15.52813 0.042014 0.079336 -0.109673
5.36508 4.78358 2.47861 -0.008499 0.010474 -0.041785
5.69316 5.66081 10.26478 -0.207401 0.075519 -0.378841
8.01512 6.79763 5.89224 -0.032641 0.057469 -0.037651
8.07407 6.99845 13.74633 -0.015781 -0.006055 0.165054
6.34351 7.18914 2.52059 0.008097 0.006847 -0.019665
6.28342 8.11344 9.62901 -0.019187 0.093321 -0.117341
8.63301 9.22321 6.59846 0.008376 -0.045151 -0.020319
8.57619 9.53502 13.93713 -0.018375 0.104275 0.005963
9.56397 8.15141 4.28599 0.081818 -0.023152 -0.027746
9.09184 8.09275 11.38789 -0.927451 0.352789 2.012462
7.04670 8.88143 4.49138 -0.080861 0.045243 -0.044659
6.71755 8.83734 12.16036 0.056846 0.017401 0.057374
7.52852 6.07982 8.43060 -0.003813 -0.014762 -0.050660
6.44626 5.74925 15.51525 -0.106975 0.081663 0.036007
5.03364 6.65883 7.83177 -0.023145 0.016573 -0.091177
4.01242 5.84174 15.80387 -0.460980 0.403789 0.428166
5.31285 3.45219 16.30197 0.028256 0.077437 0.058714
5.26750 2.68406 13.67716 -0.028019 -0.044942 0.113326
8.13274 7.64142 16.39507 0.077702 0.005545 -0.039943
1.16790 3.58684 15.76636 0.002253 0.039085 -0.027472
1.63973 6.33256 14.72004 -0.039525 0.047440 -0.080532
6.80113 4.70843 17.95713 0.119445 0.013505 -0.074089
4.57346 5.74891 17.92664 0.592826 -0.019854 0.856625
0.96997 1.11061 2.51920 0.001828 -0.015934 -0.005842
1.91101 2.92067 1.70578 0.005914 -0.015950 0.007475
0.89969 5.98315 2.57297 0.006631 0.002306 0.000056
2.01151 7.69841 1.66639 -0.002092 -0.011233 0.025110
5.73694 0.83651 2.53741 0.005122 -0.011128 -0.020922
6.67964 2.59178 1.68331 0.003337 -0.011017 0.009267
5.73957 5.70577 2.54378 0.014179 0.012539 -0.000710
6.73312 7.44186 1.66745 0.009043 -0.017802 0.018986
5.96381 2.22075 13.15535 -0.065611 0.065823 0.064569
0.79158 0.14859 14.50085 -0.044387 0.006392 0.035127
7.49851 8.37235 16.30107 0.049393 0.088141 0.086573
1.43942 2.64492 15.79578 0.009896 0.045041 0.004081
1.13389 5.97921 15.47337 -0.010595 -0.040650 0.054970
7.64045 5.18716 17.89808 0.135357 -0.032541 -0.088518
4.99030 5.88778 18.81310 -0.210533 -0.296022 -0.795283
3.72272 6.26687 16.68887 0.035308 -0.369324 -1.012511
-----------------------------------------------------------------------------------
total drift: 0.061149 0.037386 0.026696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1555318135 eV
energy without entropy= -846.1671735337 energy(sigma->0) = -846.15941239
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.500 2.114
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.935 0.481 2.023
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.985 0.503 2.115
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.524 2.145
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.622 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.933 0.458 2.009
25 0.629 0.983 0.500 2.112
26 0.616 0.969 0.505 2.090
27 0.617 0.981 0.518 2.116
28 0.598 0.884 0.425 1.907
29 0.623 0.958 0.476 2.057
30 0.621 0.963 0.485 2.069
31 0.594 0.885 0.431 1.910
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 4.228
35 1.235 2.981 0.006 4.221
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 1.237 3.007 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.982 0.005 4.221
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.240 2.967 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.237 2.963 0.006 4.205
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 1.237 2.991 0.006 4.234
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 1.233 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.950 0.006 4.196
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.989 0.007 4.238
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 1.241 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 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 1.239 2.952 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.970 0.007 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.958 0.004 4.191
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 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.952 0.005 4.196
89 1.233 2.995 0.005 4.233
90 1.229 2.983 0.004 4.217
91 1.231 3.007 0.005 4.244
92 1.239 2.974 0.006 4.219
93 1.231 3.007 0.005 4.242
94 1.237 2.983 0.008 4.228
95 1.227 2.997 0.004 4.228
96 1.245 2.976 0.010 4.232
97 1.245 2.950 0.011 4.207
98 1.245 2.957 0.011 4.213
99 1.242 2.965 0.010 4.218
100 1.243 2.952 0.010 4.206
101 1.246 2.935 0.010 4.191
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 0.155
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 0.156
115 0.155 0.006 0.000 0.161
116 0.149 0.005 0.000 0.155
117 0.132 0.005 0.000 0.137
--------------------------------------------------
tot 108.07 239.22 16.06 363.35
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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): 1065.892
User time (sec): 885.337
System time (sec): 180.555
Elapsed time (sec): 1066.346
Maximum memory used (kb): 941992.
Average memory used (kb): N/A
Minor page faults: 293662
Major page faults: 0
Voluntary context switches: 21991