iterations/neb0_image06_iter73_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 23:43:09
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 0.302 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 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 0.342 0.346 0.537- 39 1.63 43 1.64 35 1.65 41 1.68
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 0.593 0.614- 39 1.61 99 1.62 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 0.840 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 0.809 0.125 0.618- 66 1.64 76 1.65 47 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 68 1.63 74 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 1.58 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 0.660 0.654- 92 1.63 97 1.64 82 1.67 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 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.537 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.580 0.513 0.717- 95 1.65 100 1.68 92 1.68 101 1.73 94 2.11
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 0.185 0.551- 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 0.352 0.438 0.595- 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 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.513- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 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 0.377 0.688 0.562- 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 0.374 0.944 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 0.865 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 0.922 0.541 0.679- 29 1.67 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 0.781 0.202 0.557- 21 1.64 17 1.64
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 0.430 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 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.438 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.663 0.110 0.654- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.153 0.662- 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 0.719 0.587- 28 1.66 24 1.67
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 0.878 0.980 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 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.592 0.662- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.601 0.674- 117 0.99 10 1.65 31 2.11
95 0.547 0.354 0.696- 30 1.61 31 1.65
96 0.539 0.276 0.584- 110 0.98 30 1.66
97 0.838 0.786 0.700- 112 0.97 24 1.64
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.169 0.651 0.629- 114 0.97 10 1.62
100 0.703 0.489 0.766- 115 0.97 31 1.68
101 0.468 0.579 0.767- 116 0.96 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 0.611 0.229 0.562- 96 0.98
111 0.079 0.015 0.619- 45 0.98
112 0.773 0.862 0.697- 97 0.97
113 0.148 0.273 0.674- 98 0.98
114 0.120 0.613 0.661- 99 0.97
115 0.791 0.532 0.760- 100 0.97
116 0.518 0.604 0.801- 101 0.96
117 0.377 0.643 0.711- 94 0.99
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
0.301974960 0.088628320 0.608782280
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342105260 0.346019940 0.536736320
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321718680 0.593003010 0.614372890
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342618350 0.840449830 0.539045220
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808921690 0.125275360 0.618094700
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835225040 0.354028060 0.536249220
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812260190 0.660302390 0.654095090
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836925090 0.856169700 0.545759510
0.963116950 0.388981970 0.651079840
0.537224720 0.227957630 0.652070520
0.580081700 0.512932550 0.716628840
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301675660 0.184897640 0.551329730
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.351949250 0.438000780 0.594895150
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195399440 0.406273810 0.513481590
0.263719420 0.072158670 0.356370560
0.150016040 0.071568570 0.636977260
0.010392970 0.146599630 0.336202620
0.896937060 0.232087320 0.658627750
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376970680 0.688084870 0.562200520
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374054310 0.944016570 0.591809350
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183610620 0.864735850 0.519726770
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921887040 0.540615430 0.679122640
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781144710 0.202358510 0.556776850
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919651740 0.429717040 0.586125420
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703477300 0.437592410 0.514368620
0.755190000 0.099409530 0.359906590
0.663489570 0.110394700 0.653545330
0.504645980 0.187864810 0.338000330
0.390083420 0.152852810 0.662186920
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829183760 0.718977560 0.587401620
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.878460360 0.979752510 0.595245340
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689702800 0.906989760 0.519295260
0.772605710 0.623934630 0.359856240
0.660936130 0.592253250 0.662449420
0.516571310 0.683355240 0.334295690
0.409757050 0.601329030 0.674481170
0.547361020 0.353892150 0.696242390
0.538661780 0.275984550 0.584133090
0.837977160 0.786053830 0.699591750
0.120033690 0.369880910 0.672924250
0.169423670 0.651393390 0.628749940
0.702542090 0.488801350 0.766178440
0.468022720 0.578954800 0.766683950
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
0.610722320 0.229316470 0.562009230
0.079072420 0.015111570 0.619208100
0.773017430 0.861564420 0.697124000
0.148140530 0.273405380 0.674199200
0.119834520 0.612636070 0.660991810
0.790668580 0.531729730 0.759908760
0.518094900 0.603791830 0.800590400
0.377370280 0.642788180 0.710839810
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
0.30197496 0.08862832 0.60878228
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34210526 0.34601994 0.53673632
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32171868 0.59300301 0.61437289
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34261835 0.84044983 0.53904522
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80892169 0.12527536 0.61809470
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83522504 0.35402806 0.53624922
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81226019 0.66030239 0.65409509
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83692509 0.85616970 0.54575951
0.96311695 0.38898197 0.65107984
0.53722472 0.22795763 0.65207052
0.58008170 0.51293255 0.71662884
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30167566 0.18489764 0.55132973
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35194925 0.43800078 0.59489515
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19539944 0.40627381 0.51348159
0.26371942 0.07215867 0.35637056
0.15001604 0.07156857 0.63697726
0.01039297 0.14659963 0.33620262
0.89693706 0.23208732 0.65862775
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37697068 0.68808487 0.56220052
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37405431 0.94401657 0.59180935
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18361062 0.86473585 0.51972677
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92188704 0.54061543 0.67912264
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78114471 0.20235851 0.55677685
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91965174 0.42971704 0.58612542
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70347730 0.43759241 0.51436862
0.75519000 0.09940953 0.35990659
0.66348957 0.11039470 0.65354533
0.50464598 0.18786481 0.33800033
0.39008342 0.15285281 0.66218692
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82918376 0.71897756 0.58740162
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87846036 0.97975251 0.59524534
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68970280 0.90698976 0.51929526
0.77260571 0.62393463 0.35985624
0.66093613 0.59225325 0.66244942
0.51657131 0.68335524 0.33429569
0.40975705 0.60132903 0.67448117
0.54736102 0.35389215 0.69624239
0.53866178 0.27598455 0.58413309
0.83797716 0.78605383 0.69959175
0.12003369 0.36988091 0.67292425
0.16942367 0.65139339 0.62874994
0.70254209 0.48880135 0.76617844
0.46802272 0.57895480 0.76668395
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
0.61072232 0.22931647 0.56200923
0.07907242 0.01511157 0.61920810
0.77301743 0.86156442 0.69712400
0.14814053 0.27340538 0.67419920
0.11983452 0.61263607 0.66099181
0.79066858 0.53172973 0.75990876
0.51809490 0.60379183 0.80059040
0.37737028 0.64278818 0.71083981
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94254064 0.86362271 14.26235645
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33358313 3.37172902 12.57448675
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13492977 5.77841109 14.39333147
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33858284 8.18961209 12.62857892
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88239180 1.22072320 14.48052484
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13870006 3.44976271 12.56307513
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91492321 6.43419778 15.32393046
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15526589 8.34279153 12.78587916
9.38491976 3.79036479 15.25329015
5.23488958 2.22129209 15.27649948
5.65250171 4.99817891 16.78895114
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93962417 1.80170177 12.91637649
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.42950612 4.26801976 13.93701321
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90403467 3.95886201 12.02968238
2.56976642 0.70313717 8.34893544
1.46180430 0.69738705 14.92289941
0.10127243 1.42851371 7.87644740
8.74004173 2.26153311 15.43012017
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67332294 6.70491916 13.17105388
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64490489 9.19879954 13.86472007
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78916064 8.42626284 12.17599245
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.98316232 5.26792975 15.91026789
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61172402 1.97184608 13.04398987
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96138084 4.18730035 13.73155878
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85490792 4.26404047 12.05046343
7.35881302 0.96867827 8.43177642
6.46525469 1.07572128 15.31105086
4.91743192 1.83061483 7.91856357
3.80109767 1.48944669 15.51350326
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07983190 7.00594742 13.76145718
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.55999886 9.54702198 13.94521735
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72068479 8.83799846 12.16588318
7.52851727 6.07981869 8.43059684
6.44037315 5.77110519 15.51965303
5.03363615 6.65883213 7.83177245
3.99280382 5.85954249 15.80152902
5.33366093 3.44843836 16.31134392
5.24889276 2.68928177 13.68488311
8.16551760 7.65956006 16.38981165
1.16964669 3.60423795 15.76505399
1.65091846 6.34738564 14.73015239
6.84579494 4.76303677 17.94978332
4.56056315 5.64152084 17.96162624
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
5.95107372 2.23453306 13.16657240
0.77050696 0.14725197 14.50660922
7.53252920 8.39535941 16.33199799
1.44352873 2.66414951 15.79492311
1.16770591 5.96972191 15.48550461
7.70452766 5.18134464 17.80289926
5.04848250 5.88354080 18.75597570
3.67721677 6.26353372 16.65332760
--------------------------------------------------------------------------------------------------------
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 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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 1342
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) : 0.4239474E+04 (-0.2386318E+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 = 45977.56765599
-Hartree energ DENC = -76084.76668405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23598974
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00270933
eigenvalues EBANDS = -1926.62050847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.47366027 eV
energy without entropy = 4239.47636960 energy(sigma->0) = 4239.47456338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667968E+04 (-0.4571027E+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 = 45977.56765599
-Hartree energ DENC = -76084.76668405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23598974
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02582357
eigenvalues EBANDS = -6594.61708848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.49438683 eV
energy without entropy = -428.52021040 energy(sigma->0) = -428.50299469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139648E+03 (-0.5117339E+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 = 45977.56765599
-Hartree energ DENC = -76084.76668405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23598974
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07751691
eigenvalues EBANDS = -7108.63362378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.45922879 eV
energy without entropy = -942.53674570 energy(sigma->0) = -942.48506776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1224766E+02 (-0.1220192E+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 = 45977.56765599
-Hartree energ DENC = -76084.76668405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23598974
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08059109
eigenvalues EBANDS = -7120.88435349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.70688433 eV
energy without entropy = -954.78747541 energy(sigma->0) = -954.73374802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4009709E+00 (-0.4004417E+00)
number of electron 560.0000185 magnetization
augmentation part 51.8953996 magnetization
Broyden mixing:
rms(total) = 0.81127E+01 rms(broyden)= 0.81071E+01
rms(prec ) = 0.84247E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -76084.76668405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23598974
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07818529
eigenvalues EBANDS = -7121.28291859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.10785521 eV
energy without entropy = -955.18604051 energy(sigma->0) = -955.13391698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079636E+03 (-0.4699264E+02)
number of electron 560.0000164 magnetization
augmentation part 42.2608559 magnetization
Broyden mixing:
rms(total) = 0.37538E+01 rms(broyden)= 0.37514E+01
rms(prec ) = 0.37875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77402.01948768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.01854168
PAW double counting = 45836.75975569 -45440.10793935
entropy T*S EENTRO = 0.12670129
eigenvalues EBANDS = -5756.20660628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14420768 eV
energy without entropy = -847.27090897 energy(sigma->0) = -847.18644144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4835186E+00 (-0.1522047E+01)
number of electron 560.0000160 magnetization
augmentation part 41.5760647 magnetization
Broyden mixing:
rms(total) = 0.14715E+01 rms(broyden)= 0.14713E+01
rms(prec ) = 0.14996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
1.2685 1.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77618.76668158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.13324325
PAW double counting = 65354.81683938 -64957.85375717
entropy T*S EENTRO = 0.01165597
eigenvalues EBANDS = -5550.28681590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66068907 eV
energy without entropy = -846.67234504 energy(sigma->0) = -846.66457440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3409766E+00 (-0.1161144E+00)
number of electron 560.0000160 magnetization
augmentation part 41.7740574 magnetization
Broyden mixing:
rms(total) = 0.58837E+00 rms(broyden)= 0.58835E+00
rms(prec ) = 0.60619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
1.0921 1.0921 2.4624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77721.68174860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.22379720
PAW double counting = 75672.71513372 -75275.76296258
entropy T*S EENTRO = 0.01160698
eigenvalues EBANDS = -5451.11036620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31971250 eV
energy without entropy = -846.33131948 energy(sigma->0) = -846.32358149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6197938E-01 (-0.5269797E-01)
number of electron 560.0000160 magnetization
augmentation part 41.7203032 magnetization
Broyden mixing:
rms(total) = 0.99853E-01 rms(broyden)= 0.99791E-01
rms(prec ) = 0.11132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
2.4989 1.2307 0.9387 1.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77846.86923155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82632653
PAW double counting = 83144.78115070 -82748.37441838
entropy T*S EENTRO = 0.01207269
eigenvalues EBANDS = -5330.91846010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25773312 eV
energy without entropy = -846.26980581 energy(sigma->0) = -846.26175735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.4056479E-02 (-0.6919789E-02)
number of electron 560.0000160 magnetization
augmentation part 41.6821191 magnetization
Broyden mixing:
rms(total) = 0.68698E-01 rms(broyden)= 0.68679E-01
rms(prec ) = 0.78476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
2.5656 1.4694 0.9543 0.9543 1.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77870.44431392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41924300
PAW double counting = 82846.92463138 -82450.52500337
entropy T*S EENTRO = 0.01168926
eigenvalues EBANDS = -5307.92474997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25367664 eV
energy without entropy = -846.26536590 energy(sigma->0) = -846.25757306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5560736E-02 (-0.1650546E-02)
number of electron 560.0000160 magnetization
augmentation part 41.6862940 magnetization
Broyden mixing:
rms(total) = 0.35614E-01 rms(broyden)= 0.35605E-01
rms(prec ) = 0.46024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
2.5329 2.0253 1.0078 1.0078 1.0132 1.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77888.42594669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67414164
PAW double counting = 82617.08349523 -82220.60110383
entropy T*S EENTRO = 0.01166478
eigenvalues EBANDS = -5290.27519402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24811590 eV
energy without entropy = -846.25978068 energy(sigma->0) = -846.25200416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3500116E-02 (-0.3733340E-03)
number of electron 560.0000160 magnetization
augmentation part 41.6831207 magnetization
Broyden mixing:
rms(total) = 0.14023E-01 rms(broyden)= 0.14018E-01
rms(prec ) = 0.25944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.8984 2.4892 1.1619 1.1619 0.9298 0.9951 0.9951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77905.13207186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81024763
PAW double counting = 82282.15254453 -81885.61592088
entropy T*S EENTRO = 0.01170149
eigenvalues EBANDS = -5273.75594368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24461579 eV
energy without entropy = -846.25631728 energy(sigma->0) = -846.24851628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.4237211E-03 (-0.4868734E-03)
number of electron 560.0000160 magnetization
augmentation part 41.6868507 magnetization
Broyden mixing:
rms(total) = 0.12252E-01 rms(broyden)= 0.12245E-01
rms(prec ) = 0.18208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
2.8839 2.5679 1.6241 1.0641 1.0641 1.0267 1.0267 0.9450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77925.22814126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92876965
PAW double counting = 82110.40947285 -81713.81230547
entropy T*S EENTRO = 0.01175296
eigenvalues EBANDS = -5253.83856779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24419207 eV
energy without entropy = -846.25594503 energy(sigma->0) = -846.24810972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4343415E-02 (-0.3630511E-03)
number of electron 560.0000160 magnetization
augmentation part 41.6866966 magnetization
Broyden mixing:
rms(total) = 0.70263E-02 rms(broyden)= 0.70140E-02
rms(prec ) = 0.10565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5600
3.2542 2.6226 1.9891 1.0210 1.0210 1.1333 1.1333 1.0370 0.8288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77938.57073454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95954911
PAW double counting = 82182.63105295 -81786.04025492
entropy T*S EENTRO = 0.01179590
eigenvalues EBANDS = -5240.52477097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24853548 eV
energy without entropy = -846.26033138 energy(sigma->0) = -846.25246745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3602060E-02 (-0.8050905E-04)
number of electron 560.0000160 magnetization
augmentation part 41.6839856 magnetization
Broyden mixing:
rms(total) = 0.44926E-02 rms(broyden)= 0.44894E-02
rms(prec ) = 0.63650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6622
4.2903 2.6388 2.3353 1.1585 1.1585 1.0319 1.0319 0.9217 1.0276 1.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77947.31733289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00151480
PAW double counting = 82210.00156717 -81813.41500564
entropy T*S EENTRO = 0.01185115
eigenvalues EBANDS = -5231.81955912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25213754 eV
energy without entropy = -846.26398870 energy(sigma->0) = -846.25608793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2263965E-02 (-0.2722671E-04)
number of electron 560.0000160 magnetization
augmentation part 41.6849085 magnetization
Broyden mixing:
rms(total) = 0.29520E-02 rms(broyden)= 0.29504E-02
rms(prec ) = 0.39986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8069
5.7458 2.7485 2.4811 1.3469 1.2692 1.1738 1.1738 1.0685 1.0685 0.9197
0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77952.02156438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00582909
PAW double counting = 82230.61630255 -81834.02734357
entropy T*S EENTRO = 0.01188103
eigenvalues EBANDS = -5227.12433321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25440151 eV
energy without entropy = -846.26628254 energy(sigma->0) = -846.25836185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.1885610E-02 (-0.1140387E-04)
number of electron 560.0000160 magnetization
augmentation part 41.6841945 magnetization
Broyden mixing:
rms(total) = 0.16748E-02 rms(broyden)= 0.16738E-02
rms(prec ) = 0.22109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8588
6.4228 2.9302 2.4661 2.0212 1.2334 1.2334 1.0283 1.0283 1.0463 1.0463
0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77954.68472805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01068515
PAW double counting = 82237.05253609 -81840.46657823
entropy T*S EENTRO = 0.01188926
eigenvalues EBANDS = -5224.46491831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25628712 eV
energy without entropy = -846.26817638 energy(sigma->0) = -846.26025021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.8723088E-03 (-0.5878583E-05)
number of electron 560.0000160 magnetization
augmentation part 41.6844296 magnetization
Broyden mixing:
rms(total) = 0.88648E-03 rms(broyden)= 0.88564E-03
rms(prec ) = 0.11922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9132
6.9901 3.2586 2.6963 2.3824 1.0863 1.0863 1.0850 1.0850 1.1854 1.1854
1.0555 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77955.40172307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00495304
PAW double counting = 82231.51388873 -81834.92653338
entropy T*S EENTRO = 0.01190275
eigenvalues EBANDS = -5223.74447448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25715943 eV
energy without entropy = -846.26906218 energy(sigma->0) = -846.26112701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.4089818E-03 (-0.2654294E-05)
number of electron 560.0000160 magnetization
augmentation part 41.6846862 magnetization
Broyden mixing:
rms(total) = 0.53829E-03 rms(broyden)= 0.53762E-03
rms(prec ) = 0.66766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9308
7.5516 3.5336 2.6561 2.3952 1.3526 1.3526 1.0267 1.0267 1.1281 1.1281
1.0363 1.0363 0.9428 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77955.66860443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00295985
PAW double counting = 82227.80445003 -81831.21567639
entropy T*S EENTRO = 0.01190909
eigenvalues EBANDS = -5223.47743353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25756841 eV
energy without entropy = -846.26947750 energy(sigma->0) = -846.26153811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9729798E-04 (-0.1151047E-05)
number of electron 560.0000160 magnetization
augmentation part 41.6845394 magnetization
Broyden mixing:
rms(total) = 0.66034E-03 rms(broyden)= 0.66016E-03
rms(prec ) = 0.71498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
7.6307 3.5701 2.6945 2.4018 1.4920 1.4920 1.0257 1.0257 1.1385 1.1385
1.0304 1.0304 0.9417 0.8009 0.6349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77955.77861851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00413690
PAW double counting = 82227.92894350 -81831.34031577
entropy T*S EENTRO = 0.01191028
eigenvalues EBANDS = -5223.36854909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25766571 eV
energy without entropy = -846.26957599 energy(sigma->0) = -846.26163580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3735011E-04 (-0.3520339E-06)
number of electron 560.0000160 magnetization
augmentation part 41.6845333 magnetization
Broyden mixing:
rms(total) = 0.42523E-03 rms(broyden)= 0.42519E-03
rms(prec ) = 0.46513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9660
8.0107 4.3142 2.8670 2.4620 2.3542 1.1653 1.1653 1.0157 1.0157 1.1199
1.1199 1.0703 1.0703 0.9064 0.8991 0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77955.77422781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00469643
PAW double counting = 82227.75070639 -81831.16183960
entropy T*S EENTRO = 0.01191027
eigenvalues EBANDS = -5223.37377571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25770306 eV
energy without entropy = -846.26961332 energy(sigma->0) = -846.26167315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2306984E-04 (-0.3998911E-06)
number of electron 560.0000160 magnetization
augmentation part 41.6845408 magnetization
Broyden mixing:
rms(total) = 0.17708E-03 rms(broyden)= 0.17680E-03
rms(prec ) = 0.19799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9353
7.9058 4.6513 2.9206 2.5308 2.4254 1.2054 1.2054 1.2463 1.0293 1.0293
1.0793 1.0793 0.9318 0.8702 0.8702 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77955.79618143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00490180
PAW double counting = 82227.64659572 -81831.05761522
entropy T*S EENTRO = 0.01191016
eigenvalues EBANDS = -5223.35216413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25772613 eV
energy without entropy = -846.26963629 energy(sigma->0) = -846.26169618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2909845E-05 (-0.1136080E-06)
number of electron 560.0000160 magnetization
augmentation part 41.6845408 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45977.56765599
-Hartree energ DENC = -77955.80188895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00496242
PAW double counting = 82227.76209527 -81831.17320468
entropy T*S EENTRO = 0.01191115
eigenvalues EBANDS = -5223.34643124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25772904 eV
energy without entropy = -846.26964019 energy(sigma->0) = -846.26169942
--------------------------------------------------------------------------------------------------------
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 -90.2059 2 -90.2407 3 -90.0889 4 -89.9768 5 -89.9434
6 -90.2038 7 -90.2994 8 -90.1055 9 -90.1874 10 -89.9754
11 -89.9563 12 -90.3059 13 -90.1939 14 -90.1784 15 -90.3473
16 -90.2194 17 -90.9901 18 -89.9898 19 -90.2437 20 -90.1735
21 -90.2854 22 -90.1366 23 -90.1178 24 -90.4442 25 -89.9749
26 -90.4327 27 -90.1713 28 -91.1346 29 -90.6183 30 -90.4237
31 -90.2014 32 -75.4878 33 -76.1927 34 -76.1128 35 -75.9312
36 -76.4995 37 -75.9961 38 -76.1074 39 -75.8340 40 -76.0644
41 -76.0969 42 -76.0719 43 -75.6321 44 -76.1141 45 -76.1613
46 -76.1174 47 -76.5406 48 -75.5122 49 -75.8952 50 -76.0684
51 -76.1053 52 -76.4823 53 -76.1184 54 -76.1224 55 -76.1072
56 -76.0562 57 -76.1969 58 -76.0559 59 -76.2376 60 -76.0491
61 -76.0101 62 -76.3694 63 -75.5178 64 -76.3769 65 -76.0958
66 -76.7351 67 -76.5458 68 -76.2982 69 -76.0760 70 -76.4210
71 -76.0740 72 -76.2180 73 -76.0563 74 -76.3468 75 -76.1838
76 -76.4989 77 -76.2088 78 -76.1398 79 -75.5393 80 -75.9771
81 -76.0571 82 -76.3336 83 -76.5422 84 -76.1144 85 -76.1184
86 -76.7270 87 -76.0556 88 -76.3820 89 -76.0429 90 -76.2974
91 -76.0956 92 -75.7972 93 -76.1123 94 -76.5160 95 -76.0789
96 -76.3297 97 -76.0848 98 -76.2266 99 -75.9482 100 -75.1588
101 -75.7521 102 -38.9750 103 -40.7201 104 -39.0128 105 -40.6960
106 -38.9866 107 -40.7559 108 -39.0168 109 -40.7557 110 -40.2699
111 -40.1808 112 -40.3943 113 -40.0960 114 -40.0750 115 -39.5902
116 -39.9875 117 -40.0223
E-fermi : -1.8492 XC(G=0): -6.1282 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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278 -2.4510 2.00018
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282 3.0949 -0.00000
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299 5.5231 0.00000
300 5.5557 0.00000
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303 5.7673 0.00000
304 5.8577 0.00000
305 5.8935 0.00000
306 5.9689 0.00000
307 6.0120 0.00000
308 6.0565 0.00000
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310 6.2150 0.00000
311 6.2193 0.00000
312 6.2537 0.00000
313 6.3269 0.00000
314 6.3548 0.00000
315 6.3793 0.00000
316 6.4214 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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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 -0.002 -0.005 -0.002 -0.003
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-0.002 -0.002 -0.000 7.984 -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 0.198 0.010 0.074 -0.081 -0.006 -0.033
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0.198 -0.116 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-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 57468.84647 57287.39053-68778.85772 9.68251 330.19532 -130.71243
Hartree 67510.85058 67055.79608-56610.81047 36.26994 321.72209 -26.35091
E(xc) -2610.90961 -2609.48926 -2610.66763 0.78828 -0.16105 -0.34365
Local ************************117495.41162 -20.78742 -653.60476 112.68214
n-local -804.19436 -795.71889 -781.40959 -9.37970 -0.67129 -4.36789
augment 336.59766 331.70981 329.32486 -0.43118 0.19996 3.26680
Kinetic 10549.59666 10470.31288 10431.43037 -8.38650 2.58005 48.95839
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9324292 -25.7098311 -41.9813775 7.7559299 0.2603173 3.1324479
in kB -12.1954405 -18.5172908 -30.2367360 5.5861437 0.1874914 2.2561194
external PRESSURE = -20.3164891 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
-----------------------------------------------------------------------------------------------
0.523E+01 0.111E+02 0.736E+02 -.478E+01 -.103E+02 -.733E+02 -.450E+00 -.752E+00 -.927E-01 -.129E-03 -.120E-03 -.692E-04
0.222E+01 0.779E+01 0.231E+03 -.237E+01 -.757E+01 -.231E+03 0.725E-01 -.270E+00 -.364E+00 0.171E-04 -.553E-04 0.155E-03
0.397E+02 0.576E+02 -.455E+03 -.397E+02 -.586E+02 0.455E+03 -.248E-01 0.959E+00 -.167E+00 -.183E-03 0.109E-03 0.295E-03
0.225E+01 -.920E+01 0.508E+03 -.259E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.141E+01 0.116E-03 -.171E-03 0.571E-03
0.200E+02 -.135E+01 -.756E+02 -.171E+02 0.235E+01 0.763E+02 -.309E+01 -.605E+00 -.138E+01 -.123E-03 -.257E-04 -.189E-04
0.815E+01 0.274E+00 0.375E+03 -.796E+01 -.101E+00 -.375E+03 -.191E+00 -.157E+00 0.243E+00 -.149E-03 -.767E-05 0.490E-03
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0.264E+02 -.608E+02 -.434E+03 -.281E+02 0.605E+02 0.434E+03 0.174E+01 0.377E+00 0.299E+00 -.209E-03 -.169E-04 0.299E-03
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0.806E+02 0.892E+02 -.857E+03 -.833E+02 -.730E+02 0.887E+03 0.265E+01 -.162E+02 -.306E+02 -.262E-03 0.249E-03 0.567E-03
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0.895E+02 -.470E+02 0.891E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.368E-03 -.300E-03 0.504E-03
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0.688E+02 -.476E+02 0.909E+03 -.902E+02 0.409E+02 -.933E+03 0.214E+02 0.663E+01 0.247E+02 0.371E-04 -.754E-04 0.297E-03
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-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.651E-04 0.649E-04 0.347E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.198E-04 0.177E-04 0.303E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.597E-04 -.367E-04 -.962E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.184E-04 -.459E-04 0.784E-04
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.753E-04 0.915E-04 -.687E-04
-.319E+02 0.430E+02 -.302E+02 0.374E+02 -.464E+02 0.258E+02 -.549E+01 0.351E+01 0.430E+01 0.124E-03 -.812E-04 -.219E-04
0.472E+02 0.539E+02 -.952E+02 -.531E+02 -.585E+02 0.920E+02 0.590E+01 0.460E+01 0.328E+01 0.341E-04 0.101E-03 0.106E-03
0.503E+02 -.753E+02 -.148E+03 -.555E+02 0.817E+02 0.148E+03 0.527E+01 -.636E+01 0.266E+00 0.380E-04 -.187E-04 0.910E-04
-.249E+02 0.760E+02 -.160E+03 0.274E+02 -.837E+02 0.160E+03 -.245E+01 0.776E+01 -.365E+00 -.808E-04 0.795E-04 0.196E-03
0.309E+02 0.434E+00 -.196E+03 -.353E+02 -.350E+01 0.203E+03 0.429E+01 0.306E+01 -.638E+01 0.234E-04 -.486E-05 0.735E-04
-.875E+02 -.339E+02 -.143E+03 0.953E+02 0.374E+02 0.142E+03 -.757E+01 -.356E+01 0.106E+01 -.100E-03 -.166E-03 0.134E-03
-.239E+02 -.394E+02 -.191E+03 0.284E+02 0.415E+02 0.198E+03 -.425E+01 -.220E+01 -.717E+01 0.264E-04 -.999E-04 -.632E-05
0.521E+02 -.653E+02 -.196E+03 -.544E+02 0.682E+02 0.202E+03 0.224E+01 -.303E+01 -.667E+01 -.530E-04 -.966E-05 0.214E-03
-----------------------------------------------------------------------------------------------
-.106E+03 -.772E+02 0.641E+02 0.746E-12 -.142E-12 0.281E-11 0.106E+03 0.773E+02 -.641E+02 0.190E-02 -.195E-02 0.301E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.001361 0.100757 0.140565
3.60745 1.20693 7.19747 -0.073734 -0.055256 -0.000362
2.94254 0.86362 14.26236 -0.027025 -0.011400 0.039533
0.94443 3.87244 3.50819 -0.011886 -0.033626 0.045295
0.87618 3.72096 10.83849 -0.195236 0.390675 -0.646877
3.39064 3.61268 5.35788 -0.005627 0.015231 -0.009632
3.33358 3.37173 12.57449 0.155907 -0.051150 -0.243467
1.22142 6.14950 8.95038 -0.103354 -0.209536 0.262883
3.66488 6.08197 7.18600 -0.018085 0.003657 0.112957
3.13493 5.77841 14.39333 0.027971 0.046966 0.199430
1.07195 8.73013 3.43572 0.003637 -0.002944 0.043302
0.82611 8.53496 10.86184 0.294419 -0.142661 0.027593
3.47007 8.49364 5.35472 -0.006305 -0.040444 -0.012580
3.33858 8.18961 12.62858 -0.024997 0.083045 -0.074069
6.05402 1.68671 9.06180 0.028649 -0.035634 -0.139788
8.43817 0.96283 7.22206 0.074603 -0.018561 -0.032962
7.88239 1.22072 14.48052 -0.028237 0.001959 0.016258
5.77992 3.59475 3.48153 0.051637 -0.013010 0.056757
5.81259 4.13731 10.80144 -0.186785 0.832652 -0.087096
8.21829 3.38571 5.37797 0.023874 0.040958 -0.011748
8.13870 3.44976 12.56308 -0.079073 0.016601 -0.034348
6.12592 6.61369 9.02469 -0.057804 -0.069536 0.186202
8.50051 5.89070 7.14882 0.055806 0.030535 0.094063
7.91492 6.43420 15.32393 0.008629 0.021205 -0.030797
5.85112 8.47203 3.45956 0.038582 -0.000968 0.073626
5.71534 9.01134 10.85393 0.399699 -0.671960 0.625301
8.31669 8.28469 5.30648 -0.000927 0.007255 -0.036202
8.15527 8.34279 12.78588 -0.054198 -0.019798 -0.014703
9.38492 3.79036 15.25329 -0.033285 0.079809 0.030541
5.23489 2.22129 15.27650 0.002349 0.007222 0.070471
5.65250 4.99818 16.78895 -0.036653 0.174854 0.469337
0.66226 0.16681 2.42295 -0.010062 -0.012253 -0.009169
0.75887 0.29854 10.27441 -0.106676 0.005617 -0.084149
2.90234 2.36454 6.28998 0.001438 0.024742 0.000424
2.93962 1.80170 12.91638 0.046374 0.092115 0.036484
1.46938 2.63659 2.52250 0.009699 0.029851 -0.016100
1.48663 2.71351 9.72389 -0.036424 -0.189925 -0.143206
4.03951 4.78911 6.27773 0.020156 -0.091618 -0.041741
3.42951 4.26802 13.93701 0.004792 -0.097438 0.001280
4.49760 3.02877 4.31449 0.040981 -0.021063 -0.024198
4.33448 3.67200 11.26242 -0.485621 -0.697867 1.296005
2.13493 4.26225 4.55615 -0.053184 0.021665 -0.014420
1.90403 3.95886 12.02968 0.015002 0.031749 0.078845
2.56977 0.70314 8.34894 0.041397 -0.007197 -0.050677
1.46180 0.69739 14.92290 -0.061775 0.025757 -0.004517
0.10127 1.42851 7.87645 -0.049225 0.019109 -0.061085
8.74004 2.26153 15.43012 -0.041402 -0.004824 0.044322
0.45962 5.08884 2.57202 -0.005395 -0.001423 -0.000663
0.65559 5.15467 10.10537 -0.255033 0.167675 -0.442913
2.96912 7.25033 6.28584 -0.016974 0.065547 -0.043090
3.67332 6.70492 13.17105 0.017066 0.007954 -0.121760
1.58035 7.44972 2.50044 0.007174 -0.013135 -0.012610
1.36834 7.60243 9.65692 -0.027966 0.111794 0.009488
4.07443 9.68731 6.28742 0.020293 -0.047490 -0.013120
3.64490 9.19880 13.86472 0.037404 -0.037103 0.028802
4.60886 7.90561 4.34981 0.029835 0.003065 -0.009570
4.25067 8.49844 11.33230 0.286232 0.130201 -0.291067
2.24022 9.12930 4.50392 -0.038466 0.024228 -0.010052
1.78916 8.42626 12.17599 -0.012506 -0.002218 -0.017120
2.66471 5.64461 8.39878 0.064891 0.023648 -0.095075
0.24468 6.27738 7.66230 -0.021808 0.060388 -0.099766
8.98316 5.26793 15.91027 -0.133096 0.006810 0.007458
5.40179 9.64412 2.45033 0.005177 -0.013882 -0.018621
5.57307 0.80063 10.34514 0.083729 -0.047207 0.217797
7.93010 1.91788 6.01076 -0.028539 0.039716 0.005159
7.61172 1.97185 13.04399 -0.020997 0.041063 0.006802
6.30340 2.32626 2.53849 -0.015397 0.014200 -0.013083
6.38445 3.18246 9.61212 0.079839 -0.083195 0.147390
8.53081 4.35370 6.64493 -0.009664 -0.105649 -0.069797
8.96138 4.18730 13.73156 -0.006835 0.025310 -0.075361
9.46665 3.22759 4.35691 0.070562 -0.026752 -0.035264
9.18737 3.20005 11.41404 1.090122 -0.348808 -1.709548
6.94432 3.96806 4.55966 -0.061953 0.015683 -0.021147
6.85491 4.26404 12.05046 -0.055385 0.000340 -0.056885
7.35881 0.96868 8.43178 -0.073524 0.020454 0.043287
6.46525 1.07572 15.31105 -0.025670 0.057370 -0.046776
4.91743 1.83061 7.91856 0.049158 0.007411 0.045803
3.80110 1.48945 15.51350 -0.037984 -0.021803 -0.038874
5.36508 4.78358 2.47861 -0.008101 0.008550 -0.036992
5.69316 5.66081 10.26478 -0.202857 0.086109 -0.383499
8.01512 6.79763 5.89224 -0.031661 0.054346 -0.031903
8.07983 7.00595 13.76146 -0.000792 0.029069 -0.066348
6.34351 7.18914 2.52059 0.007938 0.008684 -0.015802
6.28342 8.11344 9.62901 -0.015626 0.103743 -0.099640
8.63301 9.22321 6.59846 0.008507 -0.044214 -0.015506
8.56000 9.54702 13.94522 0.094525 -0.024254 -0.024132
9.56397 8.15141 4.28599 0.079128 -0.024038 -0.022733
9.09184 8.09275 11.38789 -0.973045 0.350902 2.130845
7.04670 8.88143 4.49138 -0.078356 0.044688 -0.039645
6.72068 8.83800 12.16588 -0.045934 0.008579 -0.058143
7.52852 6.07982 8.43060 -0.003420 -0.013485 -0.046954
6.44037 5.77111 15.51965 0.025192 0.046540 0.082356
5.03364 6.65883 7.83177 -0.020669 0.018287 -0.086441
3.99280 5.85954 15.80153 0.004302 0.081884 0.007841
5.33366 3.44844 16.31134 0.039535 -0.089560 -0.102677
5.24889 2.68928 13.68488 0.009568 0.003704 0.015628
8.16552 7.65956 16.38981 0.014921 -0.015167 0.028258
1.16965 3.60424 15.76505 0.027352 -0.004946 0.007301
1.65092 6.34739 14.73015 -0.227060 0.080685 -0.128939
6.84579 4.76304 17.94978 0.067704 0.016396 -0.029215
4.56056 5.64152 17.96163 0.174479 -0.164557 -0.576255
0.96997 1.11061 2.51920 0.001906 -0.015687 -0.006582
1.91101 2.92067 1.70578 0.005962 -0.015893 0.006123
0.89969 5.98315 2.57297 0.006755 0.002173 -0.001219
2.01151 7.69841 1.66639 -0.001933 -0.012206 0.023484
5.73694 0.83651 2.53741 0.005044 -0.010985 -0.021647
6.67964 2.59178 1.68331 0.002898 -0.010828 0.008155
5.73957 5.70577 2.54378 0.014001 0.012275 -0.002171
6.73312 7.44186 1.66745 0.008581 -0.018782 0.017336
5.95107 2.23453 13.16657 0.003225 0.054614 -0.039312
0.77051 0.14725 14.50661 0.008166 -0.000461 -0.004242
7.53253 8.39536 16.33200 0.052741 0.026222 0.048204
1.44353 2.66415 15.79492 0.058354 0.004858 0.018000
1.16771 5.96972 15.48550 -0.093204 -0.004913 0.075643
7.70453 5.18134 17.80290 0.259495 -0.040187 -0.082367
5.04848 5.88354 18.75598 0.262075 -0.104839 0.438489
3.67722 6.26353 16.65333 -0.093366 -0.106817 -0.382707
-----------------------------------------------------------------------------------
total drift: 0.067146 0.065391 0.026113
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2577290362 eV
energy without entropy= -846.2696401904 energy(sigma->0) = -846.26169942
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.533 2.156
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.472 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.995 0.511 2.136
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.625 0.993 0.523 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.474 2.040
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.935 0.459 2.012
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 0.597 0.881 0.423 1.901
29 0.624 0.960 0.478 2.061
30 0.622 0.965 0.487 2.074
31 0.597 0.887 0.430 1.914
32 1.239 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 1.237 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 1.237 3.006 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.010 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 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 2.994 0.006 4.237
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 2.988 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 2.993 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.240 2.951 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 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.240
75 1.232 3.004 0.005 4.241
76 1.240 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.007 4.223
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 1.228 2.963 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.948 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.239 2.950 0.005 4.194
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 1.239 2.967 0.006 4.213
93 1.231 3.007 0.005 4.242
94 1.237 2.991 0.009 4.237
95 1.227 2.997 0.004 4.228
96 1.245 2.979 0.010 4.235
97 1.245 2.952 0.011 4.207
98 1.245 2.958 0.011 4.215
99 1.243 2.967 0.011 4.221
100 1.244 2.954 0.011 4.208
101 1.248 2.942 0.011 4.201
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 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.155 0.006 0.000 0.162
116 0.157 0.006 0.000 0.164
117 0.140 0.006 0.000 0.146
--------------------------------------------------
tot 108.10 239.24 16.06 363.40
total amount of memory used by VASP MPI-rank0 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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): 1064.137
User time (sec): 881.169
System time (sec): 182.968
Elapsed time (sec): 1064.287
Maximum memory used (kb): 949468.
Average memory used (kb): N/A
Minor page faults: 281297
Major page faults: 0
Voluntary context switches: 21598