iterations/neb0_image06_iter81_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 2025.07.02 03:54:53
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 0.301 0.088 0.609- 45 1.63 55 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 1.60 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 0.346 0.536- 39 1.64 43 1.64 35 1.66 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 0.593 0.614- 39 1.61 51 1.63 99 1.64 94 1.66
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 0.342 0.841 0.539- 57 1.61 51 1.62 55 1.63 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 0.126 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 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 1.58 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 0.813 0.661 0.654- 92 1.63 97 1.65 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 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.390 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 0.514 0.717- 95 1.67 100 1.69 92 1.69 101 1.71 94 2.12
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 1.66
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 0.351 0.437 0.595- 10 1.61 7 1.64
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 0.406 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.149 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.233 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 0.943 0.592- 14 1.63 3 1.63
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 0.921 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 0.203 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 0.919 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 0.389 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 0.830 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 0.879 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 0.689 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.594 0.662- 24 1.63 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.603 0.674- 117 0.99 10 1.66 31 2.12
95 0.548 0.354 0.696- 30 1.61 31 1.67
96 0.538 0.276 0.584- 110 0.98 30 1.66
97 0.839 0.786 0.700- 112 0.97 24 1.65
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.169 0.652 0.629- 114 0.98 10 1.64
100 0.705 0.493 0.767- 115 0.97 31 1.69
101 0.468 0.575 0.767- 116 0.97 31 1.71
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 0.610 0.230 0.562- 96 0.98
111 0.078 0.015 0.619- 45 0.98
112 0.775 0.863 0.698- 97 0.97
113 0.149 0.274 0.674- 98 0.98
114 0.121 0.612 0.661- 99 0.98
115 0.795 0.531 0.758- 100 0.97
116 0.520 0.602 0.800- 101 0.97
117 0.375 0.641 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
0.301457590 0.088362280 0.608561420
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343306140 0.346058190 0.536349590
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321927090 0.593029820 0.614295280
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342465420 0.840631360 0.538796280
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808773400 0.125556390 0.618154390
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834979090 0.354489670 0.536099060
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812813360 0.661194690 0.653842480
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836919660 0.856600550 0.545523890
0.963260160 0.389518230 0.650972110
0.536655840 0.227572350 0.651978950
0.580472570 0.513593330 0.717095010
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302135880 0.185145170 0.551136030
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.351398850 0.436998590 0.595219050
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195498340 0.406073460 0.513778740
0.263719420 0.072158670 0.356370560
0.149459280 0.071545890 0.636662110
0.010392970 0.146599630 0.336202620
0.895997580 0.232713560 0.658926240
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376820670 0.687747560 0.561747820
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.373891760 0.943002770 0.592029120
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183655960 0.864800140 0.519771680
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921279860 0.540878670 0.679288330
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.780596530 0.203298350 0.557071000
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919347080 0.430381870 0.586011080
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703190700 0.437674330 0.514263250
0.755190000 0.099409530 0.359906590
0.663290610 0.110459340 0.653525020
0.504645980 0.187864810 0.338000330
0.388965110 0.153356850 0.662037030
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829559510 0.719347410 0.587099460
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.879050810 0.979908460 0.595278550
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689427900 0.906904090 0.519197280
0.772605710 0.623934630 0.359856240
0.660982530 0.593550540 0.662436950
0.516571310 0.683355240 0.334295690
0.410601370 0.602890580 0.674471000
0.548302620 0.353578290 0.696029650
0.537818770 0.276239890 0.584005970
0.838980070 0.786355660 0.699839180
0.120208990 0.370495260 0.673024400
0.168614680 0.652253930 0.628761060
0.705178560 0.493070390 0.766530800
0.468198320 0.575435900 0.766834420
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
0.610432750 0.230262590 0.561970030
0.078140040 0.014974710 0.619245130
0.774936560 0.862822090 0.697701570
0.148929390 0.274197930 0.674227250
0.120736940 0.612415210 0.661466710
0.794773190 0.530865190 0.757549480
0.520282160 0.602491440 0.800240450
0.375114250 0.640887430 0.710626710
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
0.30145759 0.08836228 0.60856142
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34330614 0.34605819 0.53634959
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32192709 0.59302982 0.61429528
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34246542 0.84063136 0.53879628
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80877340 0.12555639 0.61815439
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83497909 0.35448967 0.53609906
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81281336 0.66119469 0.65384248
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83691966 0.85660055 0.54552389
0.96326016 0.38951823 0.65097211
0.53665584 0.22757235 0.65197895
0.58047257 0.51359333 0.71709501
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30213588 0.18514517 0.55113603
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35139885 0.43699859 0.59521905
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19549834 0.40607346 0.51377874
0.26371942 0.07215867 0.35637056
0.14945928 0.07154589 0.63666211
0.01039297 0.14659963 0.33620262
0.89599758 0.23271356 0.65892624
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37682067 0.68774756 0.56174782
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37389176 0.94300277 0.59202912
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18365596 0.86480014 0.51977168
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92127986 0.54087867 0.67928833
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78059653 0.20329835 0.55707100
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91934708 0.43038187 0.58601108
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70319070 0.43767433 0.51426325
0.75519000 0.09940953 0.35990659
0.66329061 0.11045934 0.65352502
0.50464598 0.18786481 0.33800033
0.38896511 0.15335685 0.66203703
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82955951 0.71934741 0.58709946
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87905081 0.97990846 0.59527855
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68942790 0.90690409 0.51919728
0.77260571 0.62393463 0.35985624
0.66098253 0.59355054 0.66243695
0.51657131 0.68335524 0.33429569
0.41060137 0.60289058 0.67447100
0.54830262 0.35357829 0.69602965
0.53781877 0.27623989 0.58400597
0.83898007 0.78635566 0.69983918
0.12020899 0.37049526 0.67302440
0.16861468 0.65225393 0.62876106
0.70517856 0.49307039 0.76653080
0.46819832 0.57543590 0.76683442
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
0.61043275 0.23026259 0.56197003
0.07814004 0.01497471 0.61924513
0.77493656 0.86282209 0.69770157
0.14892939 0.27419793 0.67422725
0.12073694 0.61241521 0.66146671
0.79477319 0.53086519 0.75754948
0.52028216 0.60249144 0.80024045
0.37511425 0.64088743 0.71062671
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.93749922 0.86103033 14.25718221
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34528489 3.37210174 12.56542656
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13696058 5.77867234 14.39151325
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33709264 8.19138097 12.62274683
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88094682 1.22346164 14.48192324
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13630345 3.45426078 12.55955723
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.92031348 6.44289264 15.31801239
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15521298 8.34698987 12.78035913
9.38631524 3.79559028 15.25076628
5.22934623 2.21753780 15.27435421
5.65631047 5.00461776 16.79987242
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94410870 1.80411378 12.91183855
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.42414284 4.25825410 13.94460143
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90499838 3.95690974 12.03664391
2.56976642 0.70313717 8.34893544
1.45637905 0.69716605 14.91551618
0.10127243 1.42851371 7.87644740
8.73088714 2.26763540 15.43711309
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67186119 6.70163230 13.16044817
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64332095 9.18892075 13.86986877
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78960244 8.42688930 12.17704459
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97724577 5.27049484 15.91414962
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.60638238 1.98100418 13.05088113
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95841214 4.19377866 13.72888006
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85211520 4.26483873 12.04799486
7.35881302 0.96867827 8.43177642
6.46331596 1.07635116 15.31057504
4.91743192 1.83061483 7.91856357
3.79020050 1.49435822 15.50999169
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08349332 7.00955135 13.75437828
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.56575239 9.54854160 13.94599538
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71800607 8.83716366 12.16358773
7.52851727 6.07981869 8.43059684
6.44082529 5.78374640 15.51936088
5.03363615 6.65883213 7.83177245
4.00103114 5.87475874 15.80129076
5.34283619 3.44538000 16.30635991
5.24067820 2.69176988 13.68190498
8.17529028 7.66250118 16.39560836
1.17135487 3.61022437 15.76740028
1.64303540 6.35577102 14.73041291
6.87148555 4.80463566 17.95803829
4.56227425 5.60723155 17.96515140
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
5.94825205 2.24375236 13.16565403
0.76142155 0.14591837 14.50747675
7.55122982 8.40761455 16.34552912
1.45121563 2.67187237 15.79558026
1.17649938 5.96756978 15.49663041
7.74452429 5.17292029 17.74762680
5.06979586 5.87086939 18.74777719
3.65523329 6.24501220 16.64833516
--------------------------------------------------------------------------------------------------------
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) : 0.4238110E+04 (-0.2386124E+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 = 45971.35047803
-Hartree energ DENC = -76081.82370855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11586620
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00085608
eigenvalues EBANDS = -1924.59345728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.10995089 eV
energy without entropy = 4238.10909481 energy(sigma->0) = 4238.10966553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664931E+04 (-0.4567086E+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 = 45971.35047803
-Hartree energ DENC = -76081.82370855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11586620
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02504619
eigenvalues EBANDS = -6589.54839629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.82079801 eV
energy without entropy = -426.84584420 energy(sigma->0) = -426.82914674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5154355E+03 (-0.5131893E+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 = 45971.35047803
-Hartree energ DENC = -76081.82370855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11586620
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08962704
eigenvalues EBANDS = -7105.04847016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.25629103 eV
energy without entropy = -942.34591807 energy(sigma->0) = -942.28616671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233240E+02 (-0.1228607E+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 = 45971.35047803
-Hartree energ DENC = -76081.82370855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11586620
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09140837
eigenvalues EBANDS = -7117.38265416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.58869370 eV
energy without entropy = -954.68010208 energy(sigma->0) = -954.61916316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4056771E+00 (-0.4051536E+00)
number of electron 560.0000225 magnetization
augmentation part 51.8815910 magnetization
Broyden mixing:
rms(total) = 0.81043E+01 rms(broyden)= 0.80987E+01
rms(prec ) = 0.84164E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -76081.82370855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11586620
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08893446
eigenvalues EBANDS = -7117.78585733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.99437078 eV
energy without entropy = -955.08330524 energy(sigma->0) = -955.02401560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078062E+03 (-0.4697975E+02)
number of electron 560.0000190 magnetization
augmentation part 42.2448626 magnetization
Broyden mixing:
rms(total) = 0.37494E+01 rms(broyden)= 0.37471E+01
rms(prec ) = 0.37829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
1.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77398.39922904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84727125
PAW double counting = 45795.53617159 -45398.85102099
entropy T*S EENTRO = 0.11337272
eigenvalues EBANDS = -5753.50242429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18820974 eV
energy without entropy = -847.30158245 energy(sigma->0) = -847.22600064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5026061E+00 (-0.1469271E+01)
number of electron 560.0000187 magnetization
augmentation part 41.5625294 magnetization
Broyden mixing:
rms(total) = 0.14690E+01 rms(broyden)= 0.14688E+01
rms(prec ) = 0.14971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
1.2830 1.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77612.80167042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.91437324
PAW double counting = 65242.31517511 -64845.29642666
entropy T*S EENTRO = 0.01337896
eigenvalues EBANDS = -5549.89808292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68560365 eV
energy without entropy = -846.69898261 energy(sigma->0) = -846.69006330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3325161E+00 (-0.1193378E+00)
number of electron 560.0000188 magnetization
augmentation part 41.7661306 magnetization
Broyden mixing:
rms(total) = 0.58724E+00 rms(broyden)= 0.58722E+00
rms(prec ) = 0.60508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
1.0961 1.0961 2.4912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77714.70903724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98290074
PAW double counting = 75505.33244958 -75108.32383021
entropy T*S EENTRO = 0.01163986
eigenvalues EBANDS = -5451.71485933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35308757 eV
energy without entropy = -846.36472743 energy(sigma->0) = -846.35696752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6533933E-01 (-0.5024847E-01)
number of electron 560.0000187 magnetization
augmentation part 41.7017129 magnetization
Broyden mixing:
rms(total) = 0.94779E-01 rms(broyden)= 0.94716E-01
rms(prec ) = 0.10620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
2.5163 1.1921 1.1092 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77841.51065778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73039379
PAW double counting = 83034.98147120 -82638.52943924
entropy T*S EENTRO = 0.01319841
eigenvalues EBANDS = -5330.04036364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28774824 eV
energy without entropy = -846.30094665 energy(sigma->0) = -846.29214771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3291967E-02 (-0.5692975E-02)
number of electron 560.0000187 magnetization
augmentation part 41.6691819 magnetization
Broyden mixing:
rms(total) = 0.67406E-01 rms(broyden)= 0.67390E-01
rms(prec ) = 0.77282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
2.5586 1.4503 0.9305 0.9305 1.0201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77862.35266323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21225932
PAW double counting = 82705.20270081 -82308.74145471
entropy T*S EENTRO = 0.01199741
eigenvalues EBANDS = -5309.68494490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28445627 eV
energy without entropy = -846.29645368 energy(sigma->0) = -846.28845541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5181599E-02 (-0.1545561E-02)
number of electron 560.0000187 magnetization
augmentation part 41.6730142 magnetization
Broyden mixing:
rms(total) = 0.34199E-01 rms(broyden)= 0.34189E-01
rms(prec ) = 0.44966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
2.5175 2.1388 1.0240 1.0240 0.9651 0.9651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77879.49887993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43462193
PAW double counting = 82426.35404215 -82029.80811376
entropy T*S EENTRO = 0.01178809
eigenvalues EBANDS = -5292.84038218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27927467 eV
energy without entropy = -846.29106276 energy(sigma->0) = -846.28320403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3622748E-02 (-0.3936773E-03)
number of electron 560.0000187 magnetization
augmentation part 41.6711645 magnetization
Broyden mixing:
rms(total) = 0.13005E-01 rms(broyden)= 0.13000E-01
rms(prec ) = 0.24936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
2.9453 2.5058 1.1594 1.1594 0.9352 0.9653 0.9653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77897.44732120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58470804
PAW double counting = 82076.46131385 -81679.85248902
entropy T*S EENTRO = 0.01183596
eigenvalues EBANDS = -5275.10134859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27565192 eV
energy without entropy = -846.28748789 energy(sigma->0) = -846.27959724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.5048848E-04 (-0.4938950E-03)
number of electron 560.0000187 magnetization
augmentation part 41.6743491 magnetization
Broyden mixing:
rms(total) = 0.12663E-01 rms(broyden)= 0.12656E-01
rms(prec ) = 0.18316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
2.8835 2.5747 1.6097 1.0366 1.0366 1.0143 1.0003 1.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77916.68622899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70664888
PAW double counting = 81943.60770608 -81546.94530521
entropy T*S EENTRO = 0.01188014
eigenvalues EBANDS = -5256.03795136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27560143 eV
energy without entropy = -846.28748157 energy(sigma->0) = -846.27956148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.5199185E-02 (-0.3282194E-03)
number of electron 560.0000187 magnetization
augmentation part 41.6728901 magnetization
Broyden mixing:
rms(total) = 0.61782E-02 rms(broyden)= 0.61655E-02
rms(prec ) = 0.94539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6460
3.6963 2.6171 2.1764 1.0023 1.0023 1.1522 1.1522 1.1298 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77931.09358625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73990075
PAW double counting = 82047.37901583 -81650.72981231
entropy T*S EENTRO = 0.01195043
eigenvalues EBANDS = -5241.65591808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28080062 eV
energy without entropy = -846.29275105 energy(sigma->0) = -846.28478410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3703709E-02 (-0.1075606E-03)
number of electron 560.0000187 magnetization
augmentation part 41.6711247 magnetization
Broyden mixing:
rms(total) = 0.46139E-02 rms(broyden)= 0.46101E-02
rms(prec ) = 0.59160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6693
4.3683 2.6571 2.3357 1.1749 1.1749 0.9462 1.0293 1.0293 0.9885 0.9885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77940.31517411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78171659
PAW double counting = 82064.56609052 -81667.91738651
entropy T*S EENTRO = 0.01204910
eigenvalues EBANDS = -5232.47944895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28450433 eV
energy without entropy = -846.29655343 energy(sigma->0) = -846.28852069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1569383E-02 (-0.2166324E-04)
number of electron 560.0000187 magnetization
augmentation part 41.6720121 magnetization
Broyden mixing:
rms(total) = 0.37500E-02 rms(broyden)= 0.37491E-02
rms(prec ) = 0.45603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6730
4.6062 2.7184 2.2977 1.2053 1.2053 1.2667 1.2667 0.9893 0.9893 1.0329
0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77942.88652479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77861978
PAW double counting = 82071.65011813 -81674.99941790
entropy T*S EENTRO = 0.01205772
eigenvalues EBANDS = -5229.90857567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28607371 eV
energy without entropy = -846.29813143 energy(sigma->0) = -846.29009295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.1480384E-02 (-0.8733922E-05)
number of electron 560.0000187 magnetization
augmentation part 41.6713212 magnetization
Broyden mixing:
rms(total) = 0.18436E-02 rms(broyden)= 0.18425E-02
rms(prec ) = 0.24816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7920
6.0765 2.8009 2.4971 1.5623 1.5623 0.9755 0.9755 1.1301 1.1301 0.9617
0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77944.45081759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77981158
PAW double counting = 82071.61420448 -81674.96433069
entropy T*S EENTRO = 0.01205365
eigenvalues EBANDS = -5228.34612455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28755410 eV
energy without entropy = -846.29960775 energy(sigma->0) = -846.29157198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.8361164E-03 (-0.4310145E-05)
number of electron 560.0000187 magnetization
augmentation part 41.6717139 magnetization
Broyden mixing:
rms(total) = 0.13541E-02 rms(broyden)= 0.13536E-02
rms(prec ) = 0.17010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8395
6.6932 2.8911 2.5749 2.0812 1.2651 1.2383 1.2383 1.0451 1.0451 0.9158
0.9158 1.0050 1.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77945.75670501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77824576
PAW double counting = 82073.97621613 -81677.32478594
entropy T*S EENTRO = 0.01208024
eigenvalues EBANDS = -5227.04109041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28839021 eV
energy without entropy = -846.30047045 energy(sigma->0) = -846.29241696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5300381E-03 (-0.3950234E-05)
number of electron 560.0000187 magnetization
augmentation part 41.6717129 magnetization
Broyden mixing:
rms(total) = 0.62111E-03 rms(broyden)= 0.61997E-03
rms(prec ) = 0.83775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8444
7.1437 3.1424 2.5422 2.3725 1.2956 1.2956 1.0400 1.0400 1.0787 1.0787
0.9238 0.9238 0.9722 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77946.24782719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77779923
PAW double counting = 82068.68827249 -81672.03658140
entropy T*S EENTRO = 0.01210188
eigenvalues EBANDS = -5226.55033428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28892025 eV
energy without entropy = -846.30102213 energy(sigma->0) = -846.29295421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1686461E-03 (-0.9508676E-06)
number of electron 560.0000187 magnetization
augmentation part 41.6717382 magnetization
Broyden mixing:
rms(total) = 0.54285E-03 rms(broyden)= 0.54269E-03
rms(prec ) = 0.65997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8522
7.3307 3.2192 2.7521 2.4023 1.5462 1.5462 1.0441 1.0441 1.1444 1.1444
0.9725 0.9725 0.9809 0.8416 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77946.38007915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77656054
PAW double counting = 82066.40583140 -81669.75365236
entropy T*S EENTRO = 0.01210596
eigenvalues EBANDS = -5226.41750432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28908890 eV
energy without entropy = -846.30119486 energy(sigma->0) = -846.29312422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1072515E-03 (-0.8105484E-06)
number of electron 560.0000187 magnetization
augmentation part 41.6717998 magnetization
Broyden mixing:
rms(total) = 0.35348E-03 rms(broyden)= 0.35332E-03
rms(prec ) = 0.40804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9374
8.0010 4.3085 2.8159 2.4374 2.0334 1.0956 1.0956 1.2418 1.2418 0.9968
0.9968 1.0477 1.0477 0.8538 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77946.43610482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77667255
PAW double counting = 82065.26963955 -81668.61684609
entropy T*S EENTRO = 0.01211199
eigenvalues EBANDS = -5226.36231835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28919615 eV
energy without entropy = -846.30130814 energy(sigma->0) = -846.29323348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3030847E-04 (-0.3137765E-06)
number of electron 560.0000187 magnetization
augmentation part 41.6718060 magnetization
Broyden mixing:
rms(total) = 0.21607E-03 rms(broyden)= 0.21599E-03
rms(prec ) = 0.24090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
7.9715 4.3889 2.7848 2.4208 1.9989 1.1149 1.1149 1.1369 1.1369 1.2102
1.2102 1.1704 0.9816 0.9816 0.9533 0.8097 0.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77946.48544586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77679437
PAW double counting = 82065.35426661 -81668.70138902
entropy T*S EENTRO = 0.01211607
eigenvalues EBANDS = -5226.31321765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28922646 eV
energy without entropy = -846.30134252 energy(sigma->0) = -846.29326515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4263733E-05 (-0.1345816E-06)
number of electron 560.0000187 magnetization
augmentation part 41.6718060 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.35047803
-Hartree energ DENC = -77946.49947558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77740640
PAW double counting = 82065.86360358 -81669.21089069
entropy T*S EENTRO = 0.01211707
eigenvalues EBANDS = -5226.29964051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28923072 eV
energy without entropy = -846.30134779 energy(sigma->0) = -846.29326974
--------------------------------------------------------------------------------------------------------
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 -90.2295 2 -90.2617 3 -90.0844 4 -89.9867 5 -89.9652
6 -90.2192 7 -90.2818 8 -90.1304 9 -90.2081 10 -89.9984
11 -89.9659 12 -90.3372 13 -90.2092 14 -90.1676 15 -90.3756
16 -90.2401 17 -90.9935 18 -89.9996 19 -90.2889 20 -90.1889
21 -90.3090 22 -90.1626 23 -90.1384 24 -90.4273 25 -89.9845
26 -90.4564 27 -90.1864 28 -91.1484 29 -90.6268 30 -90.4037
31 -90.1901 32 -75.4949 33 -76.2180 34 -76.1311 35 -75.8841
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51 -76.0797 52 -76.4891 53 -76.1464 54 -76.1405 55 -76.0865
56 -76.0685 57 -76.2295 58 -76.0685 59 -76.2631 60 -76.0729
61 -76.0326 62 -76.3588 63 -75.5250 64 -76.4043 65 -76.1137
66 -76.7489 67 -76.5527 68 -76.3346 69 -76.0948 70 -76.4194
71 -76.0865 72 -76.2470 73 -76.0690 74 -76.4017 75 -76.2087
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91 -76.1200 92 -75.7047 93 -76.1352 94 -76.5227 95 -76.0157
96 -76.3235 97 -76.0347 98 -76.2283 99 -75.9132 100 -75.1097
101 -75.7782 102 -38.9820 103 -40.7257 104 -39.0198 105 -40.7012
106 -38.9937 107 -40.7612 108 -39.0236 109 -40.7603 110 -40.2678
111 -40.1608 112 -40.3356 113 -40.0915 114 -39.9966 115 -39.4604
116 -39.9312 117 -40.1228
E-fermi : -1.8509 XC(G=0): -6.1289 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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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
19.201 26.794 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.794 37.394 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
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-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.902 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.198 0.011 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
0.011 -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 57489.66432 57260.79230-68779.29460 12.98995 318.09048 -150.45991
Hartree 67515.82191 67042.00522-56611.30064 40.76031 315.54172 -33.23805
E(xc) -2610.60658 -2609.21423 -2610.39499 0.78537 -0.17043 -0.36569
Local ************************117497.25760 -29.58843 -636.26931 136.35072
n-local -803.79001 -796.63936 -781.14664 -9.39713 -0.88309 -4.82098
augment 336.42287 331.82661 329.19881 -0.37343 0.25946 3.44309
Kinetic 10546.71472 10471.47258 10429.32862 -7.71233 3.47232 51.34438
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8533973 -27.6488797 -42.7546429 7.4643167 0.0411577 2.2535553
in kB -12.8587601 -19.9138743 -30.7936740 5.3761117 0.0296435 1.6231043
external PRESSURE = -21.1887695 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
-----------------------------------------------------------------------------------------------
0.531E+01 0.111E+02 0.735E+02 -.486E+01 -.102E+02 -.733E+02 -.450E+00 -.753E+00 -.882E-01 -.913E-04 -.746E-04 -.881E-04
0.223E+01 0.778E+01 0.231E+03 -.238E+01 -.757E+01 -.231E+03 0.754E-01 -.270E+00 -.358E+00 0.104E-04 -.342E-04 0.250E-03
0.392E+02 0.586E+02 -.453E+03 -.392E+02 -.594E+02 0.454E+03 0.877E-01 0.788E+00 -.367E+00 -.618E-04 0.109E-03 0.279E-03
0.225E+01 -.919E+01 0.508E+03 -.258E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.142E+01 -.463E-05 -.136E-03 0.606E-03
0.192E+02 -.159E+01 -.763E+02 -.163E+02 0.257E+01 0.770E+02 -.292E+01 -.560E+00 -.119E+01 -.212E-03 -.420E-04 -.109E-03
0.815E+01 0.277E+00 0.375E+03 -.797E+01 -.104E+00 -.375E+03 -.191E+00 -.157E+00 0.249E+00 -.112E-03 -.614E-04 0.619E-03
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0.279E+00 0.261E-01 0.746E+02 -.388E+00 -.215E+00 -.743E+02 0.660E-02 -.238E-01 -.970E-02 -.596E-04 0.532E-04 -.492E-04
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0.895E+02 -.470E+02 0.891E+03 -.116E+03 0.425E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.177E-03 -.834E-04 0.743E-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 -.807E-04 0.711E-04 0.530E-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 -.509E-04 0.931E-04 -.627E-06
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.970E-05 -.517E-04 0.678E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.585E-04 -.620E-04 -.556E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.249E-04 -.524E-04 0.137E-03
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.716E-04 0.854E-04 -.170E-04
-.325E+02 0.425E+02 -.304E+02 0.380E+02 -.460E+02 0.261E+02 -.554E+01 0.346E+01 0.428E+01 0.925E-04 -.277E-04 0.214E-04
0.471E+02 0.538E+02 -.960E+02 -.530E+02 -.584E+02 0.928E+02 0.593E+01 0.461E+01 0.321E+01 -.446E-04 0.800E-04 0.456E-04
0.494E+02 -.759E+02 -.149E+03 -.545E+02 0.822E+02 0.148E+03 0.517E+01 -.641E+01 0.195E+00 0.335E-04 -.583E-04 0.803E-04
-.250E+02 0.760E+02 -.160E+03 0.276E+02 -.837E+02 0.160E+03 -.250E+01 0.774E+01 -.352E+00 -.923E-04 0.153E-03 0.204E-03
0.293E+02 0.104E+01 -.197E+03 -.334E+02 -.404E+01 0.203E+03 0.407E+01 0.308E+01 -.634E+01 -.225E-04 -.650E-04 0.126E-03
-.873E+02 -.290E+02 -.140E+03 0.949E+02 0.319E+02 0.138E+03 -.755E+01 -.309E+01 0.157E+01 0.993E-05 -.131E-03 0.139E-03
-.244E+02 -.408E+02 -.189E+03 0.288E+02 0.430E+02 0.197E+03 -.430E+01 -.232E+01 -.687E+01 0.609E-04 -.143E-03 0.113E-04
0.543E+02 -.626E+02 -.198E+03 -.570E+02 0.655E+02 0.204E+03 0.255E+01 -.288E+01 -.689E+01 -.239E-04 -.867E-04 0.198E-03
-----------------------------------------------------------------------------------------------
-.108E+03 -.740E+02 0.686E+02 -.853E-13 0.114E-12 0.202E-11 0.108E+03 0.740E+02 -.687E+02 0.115E-02 -.251E-02 0.395E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.001802 0.101338 0.137223
3.60745 1.20693 7.19747 -0.076836 -0.057085 -0.010563
2.93750 0.86103 14.25718 0.038887 -0.022029 -0.026906
0.94443 3.87244 3.50819 -0.011901 -0.033025 0.035300
0.87618 3.72096 10.83849 -0.040022 0.415792 -0.469280
3.39064 3.61268 5.35788 -0.006277 0.015501 -0.019864
3.34528 3.37210 12.56543 -0.159537 -0.068774 0.237435
1.22142 6.14950 8.95038 -0.102993 -0.212719 0.256952
3.66488 6.08197 7.18600 -0.018887 0.004312 0.102900
3.13696 5.77867 14.39151 -0.133441 0.049218 0.164370
1.07195 8.73013 3.43572 0.003782 -0.002951 0.033375
0.82611 8.53496 10.86184 0.311066 -0.135641 0.039236
3.47007 8.49364 5.35472 -0.006614 -0.040240 -0.022513
3.33709 8.19138 12.62275 0.028864 -0.059340 0.166136
6.05402 1.68671 9.06180 0.028784 -0.049941 -0.152343
8.43817 0.96283 7.22206 0.076318 -0.019586 -0.043278
7.88095 1.22346 14.48192 0.009035 -0.004330 0.064007
5.77992 3.59475 3.48153 0.051908 -0.012574 0.046452
5.81259 4.13731 10.80144 -0.191391 0.864700 -0.202041
8.21829 3.38571 5.37797 0.024009 0.042014 -0.022045
8.13630 3.45426 12.55956 0.006717 -0.018337 0.102592
6.12592 6.61369 9.02469 -0.058395 -0.065236 0.176327
8.50051 5.89070 7.14882 0.055869 0.029783 0.084044
7.92031 6.44289 15.31801 -0.170167 0.041575 0.154543
5.85112 8.47203 3.45956 0.038897 -0.001351 0.063485
5.71534 9.01134 10.85393 0.354007 -0.661546 0.568187
8.31669 8.28469 5.30648 -0.000937 0.008324 -0.046273
8.15521 8.34699 12.78036 -0.033415 -0.015200 0.108609
9.38632 3.79559 15.25077 -0.085723 0.029989 0.063829
5.22935 2.21754 15.27435 0.013424 0.114611 0.076251
5.65631 5.00462 16.79987 0.354644 -0.126483 0.083143
0.66226 0.16681 2.42295 -0.009886 -0.013190 -0.005461
0.75887 0.29854 10.27441 -0.108458 0.001110 -0.082291
2.90234 2.36454 6.28998 0.002121 0.022578 0.005435
2.94411 1.80411 12.91184 0.033629 -0.066011 0.054754
1.46938 2.63659 2.52250 0.009418 0.031017 -0.012436
1.48663 2.71351 9.72389 -0.034322 -0.186225 -0.144456
4.03951 4.78911 6.27773 0.020588 -0.089261 -0.036614
3.42414 4.25825 13.94460 0.004042 0.114704 -0.059579
4.49760 3.02877 4.31449 0.038625 -0.021146 -0.019038
4.33448 3.67200 11.26242 -0.323466 -0.638310 1.080762
2.13493 4.26225 4.55615 -0.050459 0.021471 -0.009146
1.90500 3.95691 12.03664 -0.076056 0.018045 -0.134329
2.56977 0.70314 8.34894 0.041021 -0.007076 -0.047327
1.45638 0.69717 14.91552 -0.062064 0.041931 -0.003436
0.10127 1.42851 7.87645 -0.048253 0.019334 -0.057564
8.73089 2.26764 15.43711 0.042837 0.066413 -0.017588
0.45962 5.08884 2.57202 -0.005246 -0.002716 0.003294
0.65559 5.15467 10.10537 -0.252919 0.165487 -0.437980
2.96912 7.25033 6.28584 -0.016688 0.063194 -0.038131
3.67186 6.70163 13.16045 -0.029108 -0.043750 -0.046216
1.58035 7.44972 2.50044 0.006850 -0.011682 -0.008934
1.36834 7.60243 9.65692 -0.028323 0.115198 0.017332
4.07443 9.68731 6.28742 0.020750 -0.044507 -0.008049
3.64332 9.18892 13.86987 -0.027907 0.125675 0.010814
4.60886 7.90561 4.34981 0.027421 0.003069 -0.004470
4.25067 8.49844 11.33230 0.345335 0.174837 -0.402369
2.24022 9.12930 4.50392 -0.035875 0.024146 -0.004818
1.78960 8.42689 12.17704 -0.139900 0.026386 -0.109349
2.66471 5.64461 8.39878 0.064115 0.023313 -0.090841
0.24468 6.27738 7.66230 -0.019821 0.061054 -0.095258
8.97725 5.27049 15.91415 -0.055965 -0.062290 -0.049504
5.40179 9.64412 2.45033 0.005170 -0.014738 -0.014775
5.57307 0.80063 10.34514 0.082555 -0.038770 0.214168
7.93010 1.91788 6.01076 -0.028522 0.037568 0.010302
7.60638 1.98100 13.05088 -0.000691 0.010414 -0.065479
6.30340 2.32626 2.53849 -0.015857 0.015427 -0.009431
6.38445 3.18246 9.61212 0.069643 -0.078628 0.159368
8.53081 4.35370 6.64493 -0.009564 -0.103237 -0.064796
8.95841 4.19378 13.72888 0.011759 0.002717 -0.043540
9.46665 3.22759 4.35691 0.067982 -0.027344 -0.030141
9.18737 3.20005 11.41404 1.062415 -0.354546 -1.714237
6.94432 3.96806 4.55966 -0.059425 0.015490 -0.015881
6.85212 4.26484 12.04799 -0.047499 0.030660 -0.021435
7.35881 0.96868 8.43178 -0.076795 0.022891 0.049165
6.46332 1.07635 15.31058 -0.066725 0.014598 -0.079669
4.91743 1.83061 7.91856 0.052826 0.010274 0.052132
3.79020 1.49436 15.50999 0.020304 -0.050561 -0.041891
5.36508 4.78358 2.47861 -0.008118 0.007259 -0.032708
5.69316 5.66081 10.26478 -0.214327 0.076322 -0.383472
8.01512 6.79763 5.89224 -0.031342 0.052107 -0.026807
8.08349 7.00955 13.75438 -0.003110 0.024983 -0.028449
6.34351 7.18914 2.52059 0.007421 0.010261 -0.011861
6.28342 8.11344 9.62901 -0.017548 0.101455 -0.101699
8.63301 9.22321 6.59846 0.008459 -0.041647 -0.010369
8.56575 9.54854 13.94600 0.002304 0.048092 -0.075787
9.56397 8.15141 4.28599 0.076532 -0.024520 -0.017605
9.09184 8.09275 11.38789 -0.943332 0.368916 2.061158
7.04670 8.88143 4.49138 -0.075848 0.044688 -0.034496
6.71801 8.83716 12.16359 0.020293 0.026364 -0.002232
7.52852 6.07982 8.43060 -0.006131 -0.013487 -0.041187
6.44083 5.78375 15.51936 0.025804 -0.013012 0.157611
5.03364 6.65883 7.83177 -0.018591 0.018024 -0.082093
4.00103 5.87476 15.80129 -0.068876 -0.014531 -0.268260
5.34284 3.44538 16.30636 0.120932 0.189990 0.046987
5.24068 2.69177 13.68190 0.049671 -0.036508 0.013295
8.17529 7.66250 16.39561 0.006365 -0.030324 -0.088943
1.17135 3.61022 15.76740 -0.047051 0.004536 -0.022363
1.64304 6.35577 14.73041 0.007822 -0.134580 -0.014759
6.87149 4.80464 17.95804 -0.015968 0.091271 -0.198195
4.56227 5.60723 17.96515 0.221872 -0.023800 -0.129983
0.96997 1.11061 2.51920 0.001903 -0.015320 -0.007547
1.91101 2.92067 1.70578 0.005805 -0.015800 0.004597
0.89969 5.98315 2.57297 0.006840 0.002662 -0.002347
2.01151 7.69841 1.66639 -0.002126 -0.012358 0.022002
5.73694 0.83651 2.53741 0.005120 -0.010597 -0.022602
6.67964 2.59178 1.68331 0.002950 -0.010721 0.006566
5.73957 5.70577 2.54378 0.014152 0.012777 -0.003325
6.73312 7.44186 1.66745 0.008633 -0.019013 0.015504
5.94825 2.24375 13.16565 0.012909 0.041888 -0.038882
0.76142 0.14592 14.50748 0.007703 -0.014120 -0.020394
7.55123 8.40761 16.34553 0.073620 -0.034833 0.032073
1.45122 2.67187 15.79558 0.052806 0.010265 0.014460
1.17650 5.96757 15.49663 -0.015281 0.084942 -0.076617
7.74452 5.17292 17.74763 0.099414 -0.131431 -0.052595
5.06980 5.87087 18.74778 0.074686 -0.165023 0.248422
3.65523 6.24501 16.64834 -0.147452 0.009038 -0.207446
-----------------------------------------------------------------------------------
total drift: 0.066575 0.053201 0.021291
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2892307207 eV
energy without entropy= -846.3013477869 energy(sigma->0) = -846.29326974
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.982 0.498 2.110
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.473 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.983 0.499 2.110
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 0.996 0.525 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.946 0.472 2.037
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.931 0.455 2.004
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.504 2.087
27 0.617 0.981 0.518 2.116
28 0.598 0.882 0.423 1.902
29 0.623 0.955 0.474 2.052
30 0.622 0.963 0.486 2.071
31 0.597 0.881 0.423 1.901
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 1.236 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.238 3.000 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.981 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
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 2.984 0.007 4.232
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.994 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
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 2.991 0.007 4.239
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 2.997 0.007 4.245
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 2.999 0.006 4.243
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 2.972 0.007 4.222
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 2.963 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.944 0.005 4.182
87 1.229 3.009 0.004 4.242
88 1.239 2.951 0.006 4.195
89 1.233 2.995 0.005 4.233
90 1.229 2.982 0.004 4.215
91 1.231 3.007 0.005 4.244
92 1.239 2.962 0.006 4.208
93 1.231 3.007 0.005 4.242
94 1.238 2.990 0.009 4.237
95 1.227 2.992 0.004 4.223
96 1.245 2.979 0.010 4.235
97 1.244 2.950 0.011 4.205
98 1.245 2.957 0.011 4.214
99 1.244 2.957 0.011 4.212
100 1.245 2.947 0.010 4.202
101 1.249 2.942 0.011 4.202
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.143 0.006 0.000 0.149
--------------------------------------------------
tot 108.09 239.17 16.03 363.29
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): 1040.972
User time (sec): 850.089
System time (sec): 190.883
Elapsed time (sec): 1041.193
Maximum memory used (kb): 944428.
Average memory used (kb): N/A
Minor page faults: 296364
Major page faults: 0
Voluntary context switches: 21869