iterations/neb0_image06_iter58_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 15:39:13
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 1.63 45 1.64 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.66
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.593 0.615- 39 1.61 51 1.64 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 0.343 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 0.125 0.618- 66 1.65 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 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
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 0.836 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.67
31 0.577 0.514 0.716- 95 1.66 100 1.68 92 1.68 101 1.71 94 2.06
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 0.186 0.552- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.353 0.438 0.594- 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 0.407 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.638- 111 0.98 3 1.64
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.689 0.563- 14 1.62 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.592- 3 1.63 14 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 0.183 0.864 0.520- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.920 0.539 0.679- 29 1.66 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.65
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.111 0.653- 17 1.65 30 1.67
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.151 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 0.880 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.590 0.662- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.600 0.675- 117 1.01 10 1.66 31 2.06
95 0.547 0.354 0.696- 30 1.61 31 1.66
96 0.541 0.275 0.584- 110 0.98 30 1.66
97 0.836 0.785 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.63
99 0.168 0.651 0.628- 114 0.98 10 1.64
100 0.698 0.484 0.766- 115 0.97 31 1.68
101 0.470 0.587 0.766- 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 0.612 0.228 0.562- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.117 0.613 0.661- 99 0.98
115 0.785 0.532 0.763- 100 0.97
116 0.513 0.604 0.802- 101 0.97
117 0.381 0.644 0.712- 94 1.01
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
0.302426500 0.088909990 0.609234230
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342925110 0.346077060 0.535784330
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322167660 0.592768420 0.614922870
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.343069020 0.841173690 0.538851270
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.809449490 0.124557350 0.617803680
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834765990 0.353603120 0.536043360
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812175000 0.659355890 0.653881290
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836455310 0.855848610 0.545577610
0.962774050 0.388579500 0.651035790
0.537934430 0.227456380 0.652051790
0.577166220 0.514200160 0.716354600
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301666220 0.186387820 0.552133290
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.353431390 0.438022810 0.594216630
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195260420 0.407211790 0.513558370
0.263719420 0.072158670 0.356370560
0.150028540 0.072286440 0.637669230
0.010392970 0.146599630 0.336202620
0.897482790 0.230917880 0.658578500
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377841280 0.688878960 0.562518650
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.375124550 0.944935170 0.591599710
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183490490 0.864212760 0.519650120
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.920350900 0.539332130 0.679264080
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781865440 0.201379080 0.556335150
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.920065050 0.428905530 0.585774760
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702985880 0.437332480 0.514239360
0.755190000 0.099409530 0.359906590
0.664111470 0.110948970 0.653303210
0.504645980 0.187864810 0.338000330
0.391486650 0.151255940 0.662473700
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828860060 0.718567060 0.587145080
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.879585060 0.978714710 0.595006520
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689321790 0.907124720 0.519055720
0.772605710 0.623934630 0.359856240
0.662095240 0.589502490 0.662289740
0.516571310 0.683355240 0.334295690
0.410988020 0.600267130 0.675193000
0.546928890 0.353658990 0.696103480
0.540587160 0.275236040 0.584132250
0.835571890 0.784701560 0.699607950
0.120021850 0.368458650 0.672935610
0.167777270 0.650715220 0.628199100
0.698345850 0.484201920 0.765778370
0.470197310 0.587075310 0.765830910
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
0.611654910 0.228259570 0.561617540
0.080888640 0.015181430 0.618982850
0.770213230 0.859547070 0.696086120
0.147814020 0.271679710 0.674233970
0.117172350 0.613109040 0.660668430
0.785213900 0.531894430 0.763387520
0.513183620 0.604428390 0.802435030
0.380664040 0.644236820 0.711960680
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
0.30242650 0.08890999 0.60923423
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34292511 0.34607706 0.53578433
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32216766 0.59276842 0.61492287
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34306902 0.84117369 0.53885127
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80944949 0.12455735 0.61780368
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83476599 0.35360312 0.53604336
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81217500 0.65935589 0.65388129
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83645531 0.85584861 0.54557761
0.96277405 0.38857950 0.65103579
0.53793443 0.22745638 0.65205179
0.57716622 0.51420016 0.71635460
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30166622 0.18638782 0.55213329
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35343139 0.43802281 0.59421663
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19526042 0.40721179 0.51355837
0.26371942 0.07215867 0.35637056
0.15002854 0.07228644 0.63766923
0.01039297 0.14659963 0.33620262
0.89748279 0.23091788 0.65857850
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37784128 0.68887896 0.56251865
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37512455 0.94493517 0.59159971
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18349049 0.86421276 0.51965012
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92035090 0.53933213 0.67926408
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78186544 0.20137908 0.55633515
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.92006505 0.42890553 0.58577476
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70298588 0.43733248 0.51423936
0.75519000 0.09940953 0.35990659
0.66411147 0.11094897 0.65330321
0.50464598 0.18786481 0.33800033
0.39148665 0.15125594 0.66247370
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82886006 0.71856706 0.58714508
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87958506 0.97871471 0.59500652
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68932179 0.90712472 0.51905572
0.77260571 0.62393463 0.35985624
0.66209524 0.58950249 0.66228974
0.51657131 0.68335524 0.33429569
0.41098802 0.60026713 0.67519300
0.54692889 0.35365899 0.69610348
0.54058716 0.27523604 0.58413225
0.83557189 0.78470156 0.69960795
0.12002185 0.36845865 0.67293561
0.16777727 0.65071522 0.62819910
0.69834585 0.48420192 0.76577837
0.47019731 0.58707531 0.76583091
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
0.61165491 0.22825957 0.56161754
0.08088864 0.01518143 0.61898285
0.77021323 0.85954707 0.69608612
0.14781402 0.27167971 0.67423397
0.11717235 0.61310904 0.66066843
0.78521390 0.53189443 0.76338752
0.51318362 0.60442839 0.80243503
0.38066404 0.64423682 0.71196068
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94694059 0.86636739 14.27294459
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34157201 3.37228562 12.55218383
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13930477 5.77612517 14.40621622
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34297431 8.19666561 12.62403512
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88753485 1.21372668 14.47370692
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13422693 3.44562195 12.55825230
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91409310 6.42497479 15.31892162
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15068821 8.33966273 12.78161766
9.38157843 3.78644299 15.25225816
5.24180522 2.21640775 15.27606068
5.62409234 5.01053090 16.78252634
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93953218 1.81622256 12.93520204
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.44394856 4.26823443 13.92111706
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90268002 3.96800199 12.03148115
2.56976642 0.70313717 8.34893544
1.46192610 0.70438220 14.93911067
0.10127243 1.42851371 7.87644740
8.74535950 2.25013772 15.42896635
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68180634 6.71265703 13.17850693
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65533366 9.20775068 13.85980869
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78799005 8.42116568 12.17419672
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.96819368 5.25542486 15.91358150
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61874704 1.96230220 13.03364187
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96540827 4.17939273 13.72334363
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85011937 4.26150763 12.04743517
7.35881302 0.96867827 8.43177642
6.47131468 1.08112227 15.30537855
4.91743192 1.83061483 7.91856357
3.81477119 1.47388628 15.52022185
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07667766 7.00194737 13.75544705
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.57095829 9.53690932 13.93962235
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71697210 8.83931355 12.16027131
7.52851727 6.07981869 8.43059684
6.45166789 5.74430090 15.51591210
5.03363615 6.65883213 7.83177245
4.00479878 5.84919500 15.81820554
5.32945012 3.44616637 16.30808958
5.26765427 2.68198805 13.68486343
8.14207988 7.64638311 16.39019118
1.16953131 3.59037899 15.76532013
1.63487541 6.34077733 14.71724749
6.80490543 4.71821845 17.94041060
4.58175305 5.72064968 17.94164149
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
5.96016117 2.22423429 13.15739601
0.78820479 0.14793271 14.50133214
7.50520418 8.37570171 16.30768287
1.44034711 2.64733403 15.79573769
1.14176487 5.97433068 15.47792856
7.65137551 5.18294953 17.88439853
5.00062541 5.88974365 18.79919110
3.70931222 6.27764973 16.67958698
--------------------------------------------------------------------------------------------------------
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 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. 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 1346
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) : 0.4239212E+04 (-0.2386203E+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 = 46005.78382401
-Hartree energ DENC = -76113.81396278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23191183
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00804899
eigenvalues EBANDS = -1926.04213903
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.21150144 eV
energy without entropy = 4239.21955043 energy(sigma->0) = 4239.21418444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667584E+04 (-0.4570609E+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 = 46005.78382401
-Hartree energ DENC = -76113.81396278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23191183
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02401280
eigenvalues EBANDS = -6593.65777849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.37207623 eV
energy without entropy = -428.39608903 energy(sigma->0) = -428.38008050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140719E+03 (-0.5118350E+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 = 46005.78382401
-Hartree energ DENC = -76113.81396278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23191183
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02359876
eigenvalues EBANDS = -7107.72925208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.44396386 eV
energy without entropy = -942.46756262 energy(sigma->0) = -942.45183011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1225871E+02 (-0.1221326E+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 = 46005.78382401
-Hartree energ DENC = -76113.81396278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23191183
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02390749
eigenvalues EBANDS = -7119.98827005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.70267310 eV
energy without entropy = -954.72658059 energy(sigma->0) = -954.71064226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3962838E+00 (-0.3957453E+00)
number of electron 560.0000121 magnetization
augmentation part 51.8988597 magnetization
Broyden mixing:
rms(total) = 0.81111E+01 rms(broyden)= 0.81055E+01
rms(prec ) = 0.84232E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -76113.81396278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23191183
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02349701
eigenvalues EBANDS = -7120.38414342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.09895695 eV
energy without entropy = -955.12245396 energy(sigma->0) = -955.10678928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080191E+03 (-0.4699782E+02)
number of electron 560.0000105 magnetization
augmentation part 42.2650196 magnetization
Broyden mixing:
rms(total) = 0.37500E+01 rms(broyden)= 0.37477E+01
rms(prec ) = 0.37831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77427.85314058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.00812698
PAW double counting = 45831.69680982 -45435.04972198
entropy T*S EENTRO = 0.01181786
eigenvalues EBANDS = -5758.39471592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07982882 eV
energy without entropy = -847.09164668 energy(sigma->0) = -847.08376810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4704137E+00 (-0.1461750E+01)
number of electron 560.0000105 magnetization
augmentation part 41.5771177 magnetization
Broyden mixing:
rms(total) = 0.14571E+01 rms(broyden)= 0.14569E+01
rms(prec ) = 0.14856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.2763 1.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77642.77177633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12903935
PAW double counting = 65366.73480727 -64969.77727041
entropy T*S EENTRO = 0.01160151
eigenvalues EBANDS = -5554.43681153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60941513 eV
energy without entropy = -846.62101664 energy(sigma->0) = -846.61328230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3552114E+00 (-0.9653079E-01)
number of electron 560.0000105 magnetization
augmentation part 41.7923323 magnetization
Broyden mixing:
rms(total) = 0.59744E+00 rms(broyden)= 0.59742E+00
rms(prec ) = 0.61537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
1.0839 1.0839 2.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77746.02324919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03942410
PAW double counting = 75255.20589327 -74858.30146405
entropy T*S EENTRO = 0.01160161
eigenvalues EBANDS = -5454.68740451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25420377 eV
energy without entropy = -846.26580538 energy(sigma->0) = -846.25807097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6995227E-01 (-0.4254117E-01)
number of electron 560.0000105 magnetization
augmentation part 41.7172080 magnetization
Broyden mixing:
rms(total) = 0.86687E-01 rms(broyden)= 0.86643E-01
rms(prec ) = 0.99392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
2.5155 1.0375 1.0375 1.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77879.89554787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97359246
PAW double counting = 83132.26723229 -82735.92818870
entropy T*S EENTRO = 0.01160080
eigenvalues EBANDS = -5326.11393547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18425149 eV
energy without entropy = -846.19585229 energy(sigma->0) = -846.18811843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3966647E-02 (-0.7008866E-02)
number of electron 560.0000105 magnetization
augmentation part 41.6735953 magnetization
Broyden mixing:
rms(total) = 0.57502E-01 rms(broyden)= 0.57471E-01
rms(prec ) = 0.68127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
2.5574 1.6938 1.0253 1.0253 0.6886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77907.64205085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54208309
PAW double counting = 82672.24791477 -82275.86827730
entropy T*S EENTRO = 0.01160015
eigenvalues EBANDS = -5298.97254971
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18028485 eV
energy without entropy = -846.19188500 energy(sigma->0) = -846.18415156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5636028E-02 (-0.6812367E-03)
number of electron 560.0000105 magnetization
augmentation part 41.6873354 magnetization
Broyden mixing:
rms(total) = 0.31986E-01 rms(broyden)= 0.31982E-01
rms(prec ) = 0.43554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
2.4844 2.2978 1.0333 1.0333 1.0271 1.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77922.17421412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67236931
PAW double counting = 82466.83234813 -82070.36381929
entropy T*S EENTRO = 0.01160060
eigenvalues EBANDS = -5284.65392846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17464882 eV
energy without entropy = -846.18624942 energy(sigma->0) = -846.17851569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.5162685E-02 (-0.7776391E-03)
number of electron 560.0000105 magnetization
augmentation part 41.6878378 magnetization
Broyden mixing:
rms(total) = 0.12542E-01 rms(broyden)= 0.12528E-01
rms(prec ) = 0.23623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
2.9423 2.5134 1.1478 1.1478 0.9045 0.9432 0.9432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77944.37378402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82738245
PAW double counting = 82142.68414233 -81746.14574634
entropy T*S EENTRO = 0.01160200
eigenvalues EBANDS = -5262.67407754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16948613 eV
energy without entropy = -846.18108813 energy(sigma->0) = -846.17335346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.3119037E-04 (-0.4879500E-03)
number of electron 560.0000105 magnetization
augmentation part 41.6933725 magnetization
Broyden mixing:
rms(total) = 0.14693E-01 rms(broyden)= 0.14687E-01
rms(prec ) = 0.19807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
3.1597 2.5363 1.1661 1.1661 1.1501 1.1501 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77961.35462337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91349961
PAW double counting = 82057.61885444 -81661.03027426
entropy T*S EENTRO = 0.01160349
eigenvalues EBANDS = -5245.82950985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16945494 eV
energy without entropy = -846.18105843 energy(sigma->0) = -846.17332277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3151622E-02 (-0.3339040E-03)
number of electron 560.0000105 magnetization
augmentation part 41.6914932 magnetization
Broyden mixing:
rms(total) = 0.10192E-01 rms(broyden)= 0.10183E-01
rms(prec ) = 0.13549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
3.6786 2.4485 2.4485 1.1317 1.1317 0.9696 0.9696 1.0117 1.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77972.19688052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95225503
PAW double counting = 82106.78905775 -81710.19984711
entropy T*S EENTRO = 0.01160408
eigenvalues EBANDS = -5235.02979079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17260656 eV
energy without entropy = -846.18421064 energy(sigma->0) = -846.17647459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5267069E-02 (-0.1465581E-03)
number of electron 560.0000105 magnetization
augmentation part 41.6902157 magnetization
Broyden mixing:
rms(total) = 0.41120E-02 rms(broyden)= 0.41055E-02
rms(prec ) = 0.57576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7608
5.1804 2.7950 2.4749 1.0795 1.0795 1.1120 1.1120 0.9210 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77984.33602445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98826118
PAW double counting = 82221.25431985 -81824.67268194
entropy T*S EENTRO = 0.01160623
eigenvalues EBANDS = -5222.92434951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17787363 eV
energy without entropy = -846.18947986 energy(sigma->0) = -846.18174238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2242951E-02 (-0.6016073E-04)
number of electron 560.0000105 magnetization
augmentation part 41.6877520 magnetization
Broyden mixing:
rms(total) = 0.37946E-02 rms(broyden)= 0.37926E-02
rms(prec ) = 0.44459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6931
5.4544 2.7721 2.4729 1.0132 1.0132 1.1043 1.1043 0.8972 0.8972 0.9474
0.9474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77989.00551915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99799330
PAW double counting = 82220.85491417 -81824.27850700
entropy T*S EENTRO = 0.01160689
eigenvalues EBANDS = -5218.26159979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18011658 eV
energy without entropy = -846.19172347 energy(sigma->0) = -846.18398555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.9564261E-03 (-0.1440688E-04)
number of electron 560.0000105 magnetization
augmentation part 41.6885229 magnetization
Broyden mixing:
rms(total) = 0.23894E-02 rms(broyden)= 0.23886E-02
rms(prec ) = 0.29492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7603
5.8587 2.7622 2.4587 1.4877 1.4877 1.1106 1.1106 0.9740 0.9740 0.9186
0.9905 0.9905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77989.66523993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99152523
PAW double counting = 82208.04251870 -81811.46442086
entropy T*S EENTRO = 0.01160680
eigenvalues EBANDS = -5217.59805795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18107301 eV
energy without entropy = -846.19267981 energy(sigma->0) = -846.18494194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1097373E-02 (-0.4604580E-05)
number of electron 560.0000105 magnetization
augmentation part 41.6886030 magnetization
Broyden mixing:
rms(total) = 0.10695E-02 rms(broyden)= 0.10688E-02
rms(prec ) = 0.15111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8759
7.1552 3.2067 2.5185 2.3526 0.9591 0.9591 1.1762 1.1762 0.8594 1.0175
1.0175 0.9943 0.9943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77990.42804635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98813849
PAW double counting = 82197.77877313 -81801.20212951
entropy T*S EENTRO = 0.01160687
eigenvalues EBANDS = -5216.83150802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18217038 eV
energy without entropy = -846.19377726 energy(sigma->0) = -846.18603934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6576496E-03 (-0.3274775E-05)
number of electron 560.0000105 magnetization
augmentation part 41.6887727 magnetization
Broyden mixing:
rms(total) = 0.89135E-03 rms(broyden)= 0.89100E-03
rms(prec ) = 0.10458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8691
7.3279 3.2503 2.5223 2.4313 1.3209 1.3209 0.9893 0.9893 1.1078 1.0562
1.0562 0.9547 0.9199 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77991.00665997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98433724
PAW double counting = 82194.09309535 -81797.51750417
entropy T*S EENTRO = 0.01160702
eigenvalues EBANDS = -5216.24869850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18282803 eV
energy without entropy = -846.19443505 energy(sigma->0) = -846.18669704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.1384974E-03 (-0.2830440E-05)
number of electron 560.0000105 magnetization
augmentation part 41.6887185 magnetization
Broyden mixing:
rms(total) = 0.69006E-03 rms(broyden)= 0.68906E-03
rms(prec ) = 0.78319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8279
7.4919 3.3446 2.6289 2.4408 1.1707 1.1707 1.1078 1.1078 0.9179 0.9179
0.9657 1.1037 1.1037 0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77991.03702857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98557423
PAW double counting = 82193.41178652 -81796.83562718
entropy T*S EENTRO = 0.01160712
eigenvalues EBANDS = -5216.22027365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18296653 eV
energy without entropy = -846.19457365 energy(sigma->0) = -846.18683557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5558114E-04 (-0.4813311E-06)
number of electron 560.0000105 magnetization
augmentation part 41.6888475 magnetization
Broyden mixing:
rms(total) = 0.37877E-03 rms(broyden)= 0.37860E-03
rms(prec ) = 0.45524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8766
7.7625 3.7804 2.7138 2.4485 1.5481 1.5481 1.1256 1.1256 0.9884 0.9884
1.0959 1.0797 1.0797 0.8630 0.9387 0.9387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77991.03852774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98489610
PAW double counting = 82192.75599877 -81796.17926371
entropy T*S EENTRO = 0.01160711
eigenvalues EBANDS = -5216.21872764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18302211 eV
energy without entropy = -846.19462922 energy(sigma->0) = -846.18689115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5523159E-04 (-0.4070288E-06)
number of electron 560.0000105 magnetization
augmentation part 41.6887906 magnetization
Broyden mixing:
rms(total) = 0.21780E-03 rms(broyden)= 0.21757E-03
rms(prec ) = 0.25713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9008
8.1299 4.4222 2.8695 2.4935 1.7730 1.0414 1.0414 0.9817 0.9817 1.3217
1.3217 1.1697 1.0323 1.0323 0.8982 0.8982 0.9052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77991.06314484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98600107
PAW double counting = 82193.37082358 -81796.79373202
entropy T*S EENTRO = 0.01160715
eigenvalues EBANDS = -5216.19562727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18307734 eV
energy without entropy = -846.19468449 energy(sigma->0) = -846.18694639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1187038E-04 (-0.2303626E-06)
number of electron 560.0000105 magnetization
augmentation part 41.6887255 magnetization
Broyden mixing:
rms(total) = 0.22735E-03 rms(broyden)= 0.22726E-03
rms(prec ) = 0.24797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8936
8.1438 4.6650 2.9087 2.5139 2.0022 1.1742 1.1742 1.3655 1.3655 0.9884
0.9884 1.0658 1.0658 1.0671 1.0378 0.8677 0.8677 0.8236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77991.07284077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98666987
PAW double counting = 82193.60015712 -81797.02291557
entropy T*S EENTRO = 0.01160716
eigenvalues EBANDS = -5216.18676201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18308921 eV
energy without entropy = -846.19469637 energy(sigma->0) = -846.18695827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3301786E-05 (-0.1176118E-06)
number of electron 560.0000105 magnetization
augmentation part 41.6887255 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46005.78382401
-Hartree energ DENC = -77991.06900821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98662665
PAW double counting = 82194.04522621 -81797.46796176
entropy T*S EENTRO = 0.01160716
eigenvalues EBANDS = -5216.19057756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18309251 eV
energy without entropy = -846.19469967 energy(sigma->0) = -846.18696157
--------------------------------------------------------------------------------------------------------
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 -90.2080 2 -90.2498 3 -90.0476 4 -89.9912 5 -89.9179
6 -90.2150 7 -90.2426 8 -90.0953 9 -90.1933 10 -90.0400
11 -89.9705 12 -90.2825 13 -90.2046 14 -90.1435 15 -90.3560
16 -90.2261 17 -90.9417 18 -90.0046 19 -90.2693 20 -90.1836
21 -90.2541 22 -90.1425 23 -90.1220 24 -90.3751 25 -89.9893
26 -90.4259 27 -90.1812 28 -91.1014 29 -90.5601 30 -90.3147
31 -90.1515 32 -75.5034 33 -76.1855 34 -76.1229 35 -75.8816
36 -76.5155 37 -76.0016 38 -76.1166 39 -75.7118 40 -76.0774
41 -76.1996 42 -76.0845 43 -75.5815 44 -76.1209 45 -76.1343
46 -76.1217 47 -76.4423 48 -75.5282 49 -75.8722 50 -76.0764
51 -76.0095 52 -76.4990 53 -76.1012 54 -76.1322 55 -76.0718
56 -76.0688 57 -76.2162 58 -76.0683 59 -76.2107 60 -76.0504
61 -76.0084 62 -76.3086 63 -75.5337 64 -76.3823 65 -76.1047
66 -76.6884 67 -76.5619 68 -76.3116 69 -76.0831 70 -76.3505
71 -76.0863 72 -76.1794 73 -76.0687 74 -76.3640 75 -76.1898
76 -76.4337 77 -76.2190 78 -76.0795 79 -75.5565 80 -75.9897
81 -76.0649 82 -76.2980 83 -76.5590 84 -76.1144 85 -76.1259
86 -76.6846 87 -76.0676 88 -76.3491 89 -76.0551 90 -76.3112
91 -76.0996 92 -75.6754 93 -76.1185 94 -76.6428 95 -75.9310
96 -76.2131 97 -76.0600 98 -76.1296 99 -75.9353 100 -75.0154
101 -75.8797 102 -38.9907 103 -40.7375 104 -39.0293 105 -40.7139
106 -39.0026 107 -40.7729 108 -39.0341 109 -40.7738 110 -40.1981
111 -40.1417 112 -40.3759 113 -39.9839 114 -39.9936 115 -39.4908
116 -40.0165 117 -39.9707
E-fermi : -1.6705 XC(G=0): -6.1285 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7792 2.00000
3 -21.6787 2.00000
4 -21.5871 2.00000
5 -21.5247 2.00000
6 -21.4787 2.00000
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205 -4.2049 2.00000
206 -4.1806 2.00000
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208 -4.1485 2.00000
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213 -3.9980 2.00000
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215 -3.9475 2.00000
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250 -3.1705 2.00000
251 -3.1452 2.00000
252 -3.1337 2.00000
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254 -3.0781 2.00000
255 -3.0661 2.00000
256 -3.0483 2.00000
257 -3.0359 2.00000
258 -3.0325 2.00000
259 -3.0051 2.00000
260 -2.9715 2.00000
261 -2.9671 2.00000
262 -2.9572 2.00000
263 -2.9224 2.00000
264 -2.9176 2.00000
265 -2.8335 2.00000
266 -2.8215 2.00000
267 -2.7793 2.00000
268 -2.7685 2.00000
269 -2.7676 2.00000
270 -2.7171 2.00000
271 -2.6921 2.00000
272 -2.6304 2.00000
273 -2.6032 2.00000
274 -2.5944 2.00000
275 -2.5455 2.00000
276 -2.5257 2.00000
277 -2.5024 2.00000
278 -2.4647 2.00000
279 -2.3488 2.00002
280 -1.8410 2.00458
281 2.7040 -0.00000
282 3.0818 -0.00000
283 3.6697 0.00000
284 4.0979 0.00000
285 4.3565 0.00000
286 4.3841 0.00000
287 4.4852 0.00000
288 4.6257 0.00000
289 4.7153 0.00000
290 4.8735 0.00000
291 4.9729 0.00000
292 5.0823 0.00000
293 5.1693 0.00000
294 5.2394 0.00000
295 5.2678 0.00000
296 5.3590 0.00000
297 5.3825 0.00000
298 5.4403 0.00000
299 5.5523 0.00000
300 5.5634 0.00000
301 5.6683 0.00000
302 5.7301 0.00000
303 5.7785 0.00000
304 5.8820 0.00000
305 5.9050 0.00000
306 5.9731 0.00000
307 6.0241 0.00000
308 6.0689 0.00000
309 6.1526 0.00000
310 6.2036 0.00000
311 6.2224 0.00000
312 6.2567 0.00000
313 6.3392 0.00000
314 6.3525 0.00000
315 6.3758 0.00000
316 6.4150 0.00000
317 6.4464 0.00000
318 6.4889 0.00000
319 6.5092 0.00000
320 6.5605 0.00000
321 6.5810 0.00000
322 6.6195 0.00000
323 6.6285 0.00000
324 6.6687 0.00000
325 6.6986 0.00000
326 6.7179 0.00000
327 6.7589 0.00000
328 6.7845 0.00000
329 6.8162 0.00000
330 6.8445 0.00000
331 6.8696 0.00000
332 6.8941 0.00000
333 6.9169 0.00000
334 6.9605 0.00000
335 6.9903 0.00000
336 7.0018 0.00000
337 7.0586 0.00000
338 7.0872 0.00000
339 7.1096 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7518 2.00000
3 -21.6887 2.00000
4 -21.6165 2.00000
5 -21.5387 2.00000
6 -21.5223 2.00000
7 -21.4448 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.198 26.790 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.790 37.389 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.985 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.985
-0.004 -0.005 7.985 -0.000 0.000 14.901 -0.001 0.000
-0.002 -0.003 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.010 0.076 -0.081 -0.006 -0.033
-7.078 3.882 -0.117 -0.005 -0.042 0.047 0.003 0.019
0.199 -0.117 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.005 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.118 0.021 5.976 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57478.09611 57315.35083-68787.85147 -10.75765 339.95096 -124.92688
Hartree 67531.73239 67094.48123-56635.11549 28.80252 330.97475 -25.19156
E(xc) -2610.92765 -2609.40541 -2610.57015 0.76029 -0.15357 -0.27688
Local ************************117531.01827 5.38362 -673.26524 107.72122
n-local -804.13664 -796.47021 -781.49288 -9.83381 -0.74856 -4.64785
augment 336.81371 331.78949 329.26684 -0.28147 0.24518 3.14574
Kinetic 10551.71974 10470.09709 10428.79581 -5.95746 3.19727 47.31497
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8583274 -26.6619685 -42.3518798 8.1160572 0.2007901 3.1387697
in kB -12.1420693 -19.2030598 -30.5035872 5.8455223 0.1446174 2.2606726
external PRESSURE = -20.6162388 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.160E+03 -.112E+03 -.878E+03 -.191E+03 0.114E+03 0.865E+03 0.307E+02 -.233E+01 0.127E+02 -.102E-03 -.531E-03 0.192E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.471E-04 0.101E-03 0.594E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.789E-04 -.120E-03 0.404E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.476E-04 0.105E-03 0.638E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.743E-04 0.574E-04 0.437E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.602E-04 0.111E-03 0.446E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.108E-04 -.113E-03 0.466E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.459E-04 0.961E-04 0.108E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.296E-04 0.477E-04 0.605E-04
-.310E+02 0.433E+02 -.292E+02 0.364E+02 -.468E+02 0.249E+02 -.543E+01 0.354E+01 0.438E+01 0.136E-03 -.827E-04 0.965E-05
0.462E+02 0.546E+02 -.934E+02 -.519E+02 -.592E+02 0.900E+02 0.574E+01 0.464E+01 0.345E+01 0.280E-04 0.133E-03 0.137E-03
0.508E+02 -.752E+02 -.146E+03 -.561E+02 0.816E+02 0.145E+03 0.532E+01 -.633E+01 0.475E+00 0.107E-03 -.711E-04 0.633E-04
-.247E+02 0.751E+02 -.160E+03 0.271E+02 -.827E+02 0.161E+03 -.240E+01 0.771E+01 -.366E+00 -.981E-04 0.723E-04 0.172E-03
0.305E+02 -.724E+00 -.196E+03 -.347E+02 -.213E+01 0.202E+03 0.428E+01 0.290E+01 -.628E+01 -.282E-04 -.178E-04 0.960E-04
-.870E+02 -.380E+02 -.148E+03 0.946E+02 0.418E+02 0.148E+03 -.742E+01 -.391E+01 0.279E+00 0.172E-03 -.213E-04 0.329E-04
-.181E+02 -.322E+02 -.193E+03 0.218E+02 0.335E+02 0.201E+03 -.352E+01 -.152E+01 -.751E+01 0.372E-04 -.775E-04 0.979E-05
0.526E+02 -.667E+02 -.191E+03 -.547E+02 0.695E+02 0.197E+03 0.199E+01 -.303E+01 -.629E+01 0.351E-05 -.759E-04 -.153E-04
-----------------------------------------------------------------------------------------------
-.969E+02 -.776E+02 0.638E+02 0.746E-12 0.512E-12 0.796E-12 0.969E+02 0.777E+02 -.638E+02 0.225E-02 -.411E-02 0.342E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.010923 0.089393 0.151865
3.60745 1.20693 7.19747 -0.076764 -0.057508 0.001787
2.94694 0.86637 14.27294 -0.072002 0.018400 -0.013419
0.94443 3.87244 3.50819 -0.012388 -0.034104 0.052578
0.87618 3.72096 10.83849 -0.212723 0.436457 -0.558604
3.39064 3.61268 5.35788 -0.005777 0.016655 -0.003680
3.34157 3.37229 12.55218 -0.267689 0.086510 0.471097
1.22142 6.14950 8.95038 -0.116807 -0.207058 0.295493
3.66488 6.08197 7.18600 -0.022970 0.004995 0.121312
3.13930 5.77613 14.40622 -0.080221 -0.015671 -0.223376
1.07195 8.73013 3.43572 0.002764 -0.002136 0.050459
0.82611 8.53496 10.86184 0.251921 -0.168240 0.026913
3.47007 8.49364 5.35472 -0.007228 -0.041950 -0.005687
3.34297 8.19667 12.62404 -0.187836 -0.114099 0.240046
6.05402 1.68671 9.06180 0.036547 -0.048707 -0.142706
8.43817 0.96283 7.22206 0.078167 -0.018682 -0.026490
7.88753 1.21373 14.47371 0.047247 0.027149 0.036160
5.77992 3.59475 3.48153 0.052449 -0.013929 0.064098
5.81259 4.13731 10.80144 -0.175772 0.857541 -0.221118
8.21829 3.38571 5.37797 0.024829 0.041644 -0.003476
8.13423 3.44562 12.55825 0.004201 0.003817 0.067102
6.12592 6.61369 9.02469 -0.052513 -0.057407 0.181996
8.50051 5.89070 7.14882 0.065053 0.033273 0.104206
7.91409 6.42497 15.31892 -0.113631 -0.099301 -0.054779
5.85112 8.47203 3.45956 0.038864 0.000229 0.080895
5.71534 9.01134 10.85393 0.345158 -0.653060 0.516381
8.31669 8.28469 5.30648 -0.000343 0.005811 -0.027680
8.15069 8.33966 12.78162 0.037056 -0.024765 0.009443
9.38158 3.78644 15.25226 0.055242 -0.085456 -0.001029
5.24181 2.21641 15.27606 -0.026631 0.169426 0.058787
5.62409 5.01053 16.78253 0.435221 -0.134210 0.147182
0.66226 0.16681 2.42295 -0.009948 -0.011518 -0.011264
0.75887 0.29854 10.27441 -0.099278 0.019553 -0.094383
2.90234 2.36454 6.28998 0.002076 0.026050 -0.001521
2.93953 1.81622 12.93520 0.034094 -0.020460 -0.081496
1.46938 2.63659 2.52250 0.010107 0.029395 -0.018269
1.48663 2.71351 9.72389 -0.014654 -0.195389 -0.141529
4.03951 4.78911 6.27773 0.020836 -0.094288 -0.045425
3.44395 4.26823 13.92112 -0.012252 0.187116 0.139495
4.49760 3.02877 4.31449 0.042389 -0.020788 -0.027303
4.33448 3.67200 11.26242 -0.272495 -0.670097 0.931479
2.13493 4.26225 4.55615 -0.054474 0.021832 -0.017666
1.90268 3.96800 12.03148 0.065821 -0.070882 -0.038731
2.56977 0.70314 8.34894 0.047300 -0.005071 -0.054026
1.46193 0.70438 14.93911 0.097698 -0.056610 -0.132741
0.10127 1.42851 7.87645 -0.050258 0.020578 -0.065124
8.74536 2.25014 15.42897 -0.051569 0.058502 -0.040768
0.45962 5.08884 2.57202 -0.005451 -0.000236 -0.003635
0.65559 5.15467 10.10537 -0.261453 0.182380 -0.482999
2.96912 7.25033 6.28584 -0.015887 0.068127 -0.047324
3.68181 6.71266 13.17851 -0.102088 -0.032872 0.098669
1.58035 7.44972 2.50044 0.007780 -0.014253 -0.015312
1.36834 7.60243 9.65692 -0.026045 0.107433 -0.014358
4.07443 9.68731 6.28742 0.020686 -0.047326 -0.015084
3.65533 9.20775 13.85981 -0.072163 -0.047371 -0.021959
4.60886 7.90561 4.34981 0.031565 0.003407 -0.013111
4.25067 8.49844 11.33230 0.389259 0.180302 -0.488777
2.24022 9.12930 4.50392 -0.039725 0.024742 -0.013359
1.78799 8.42117 12.17420 0.105974 0.036676 0.048405
2.66471 5.64461 8.39878 0.076181 0.021153 -0.103723
0.24468 6.27738 7.66230 -0.028282 0.060290 -0.112084
8.96819 5.25542 15.91358 0.095873 0.018228 -0.045557
5.40179 9.64412 2.45033 0.004941 -0.013278 -0.020832
5.57307 0.80063 10.34514 0.070952 -0.030073 0.205754
7.93010 1.91788 6.01076 -0.029347 0.041420 0.001967
7.61875 1.96230 13.03364 -0.011586 0.015096 0.022555
6.30340 2.32626 2.53849 -0.015452 0.014052 -0.015014
6.38445 3.18246 9.61212 0.059838 -0.083213 0.150155
8.53081 4.35370 6.64493 -0.011441 -0.108853 -0.074535
8.96541 4.17939 13.72334 -0.022249 0.036655 0.082966
9.46665 3.22759 4.35691 0.072530 -0.026065 -0.038940
9.18737 3.20005 11.41404 1.124281 -0.348559 -1.821452
6.94432 3.96806 4.55966 -0.064414 0.016186 -0.025100
6.85012 4.26151 12.04744 0.035786 -0.013848 0.039779
7.35881 0.96868 8.43178 -0.076298 0.022849 0.042067
6.47131 1.08112 15.30538 0.092913 -0.153259 -0.002675
4.91743 1.83061 7.91856 0.047840 0.010062 0.045762
3.81477 1.47389 15.52022 -0.027388 0.041078 0.027578
5.36508 4.78358 2.47861 -0.008459 0.010055 -0.040316
5.69316 5.66081 10.26478 -0.221455 0.068497 -0.377762
8.01512 6.79763 5.89224 -0.033096 0.056800 -0.036305
8.07668 7.00195 13.75545 -0.017593 -0.001972 -0.012683
6.34351 7.18914 2.52059 0.007980 0.007318 -0.018582
6.28342 8.11344 9.62901 -0.024158 0.093883 -0.112221
8.63301 9.22321 6.59846 0.007684 -0.044715 -0.019372
8.57096 9.53691 13.93962 -0.031318 0.090742 0.001731
9.56397 8.15141 4.28599 0.081257 -0.023265 -0.026617
9.09184 8.09275 11.38789 -0.990401 0.342216 2.078875
7.04670 8.88143 4.49138 -0.080525 0.045212 -0.043471
6.71697 8.83931 12.16027 0.074725 -0.021965 0.082145
7.52852 6.07982 8.43060 -0.008020 -0.014603 -0.047395
6.45167 5.74430 15.51591 -0.161764 0.172095 0.009766
5.03364 6.65883 7.83177 -0.021593 0.016709 -0.088338
4.00480 5.84920 15.81821 -0.280356 0.175845 -0.056379
5.32945 3.44617 16.30809 -0.101986 0.031745 -0.054359
5.26765 2.68199 13.68486 -0.108141 0.050605 -0.039147
8.14208 7.64638 16.39019 0.069970 0.055037 0.054044
1.16953 3.59038 15.76532 -0.039813 0.025740 -0.013990
1.63488 6.34078 14.71725 0.111464 -0.097899 0.062136
6.80491 4.71822 17.94041 0.279594 -0.026980 0.136662
4.58175 5.72065 17.94164 -0.039145 0.027860 0.078426
0.96997 1.11061 2.51920 0.001813 -0.015813 -0.005978
1.91101 2.92067 1.70578 0.005920 -0.015911 0.007127
0.89969 5.98315 2.57297 0.006619 0.002310 -0.000151
2.01151 7.69841 1.66639 -0.002091 -0.011400 0.024839
5.73694 0.83651 2.53741 0.005118 -0.010991 -0.021082
6.67964 2.59178 1.68331 0.003219 -0.010947 0.008915
5.73957 5.70577 2.54378 0.014131 0.012503 -0.000991
6.73312 7.44186 1.66745 0.008942 -0.017979 0.018658
5.96016 2.22423 13.15740 0.000018 0.024737 0.034955
0.78820 0.14793 14.50133 -0.038511 0.019591 0.041605
7.50520 8.37570 16.30768 0.043712 0.092104 0.075490
1.44035 2.64733 15.79574 -0.013523 0.088491 -0.003355
1.14176 5.97433 15.47793 0.041877 0.044505 -0.075938
7.65138 5.18295 17.88440 0.126866 -0.024928 -0.118698
5.00063 5.88974 18.79919 0.197353 -0.221532 0.015846
3.70931 6.27765 16.67959 -0.081330 -0.207567 -0.604400
-----------------------------------------------------------------------------------
total drift: 0.064687 0.038882 0.016551
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1830925141 eV
energy without entropy= -846.1946996716 energy(sigma->0) = -846.18696157
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.932 0.478 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.976 0.493 2.094
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.625 0.993 0.522 2.141
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.946 0.471 2.035
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.938 0.462 2.018
25 0.629 0.983 0.500 2.112
26 0.616 0.969 0.505 2.090
27 0.617 0.981 0.518 2.116
28 0.597 0.882 0.424 1.903
29 0.622 0.955 0.474 2.051
30 0.622 0.968 0.491 2.081
31 0.594 0.888 0.436 1.919
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 1.235 2.979 0.006 4.220
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 4.234
39 1.236 3.002 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.985 0.005 4.223
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.240 2.966 0.010 4.216
46 1.230 3.005 0.005 4.240
47 1.237 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.988 0.006 4.231
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 2.986 0.007 4.233
56 1.235 2.991 0.006 4.231
57 1.233 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
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 4.231
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 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.239 2.956 0.006 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.975 0.007 4.225
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 2.962 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.951 0.005 4.195
89 1.233 2.995 0.005 4.233
90 1.229 2.983 0.004 4.216
91 1.231 3.007 0.005 4.244
92 1.238 2.972 0.006 4.216
93 1.231 3.007 0.005 4.242
94 1.237 2.988 0.008 4.233
95 1.227 2.995 0.004 4.226
96 1.245 2.980 0.010 4.235
97 1.245 2.953 0.011 4.209
98 1.245 2.956 0.011 4.212
99 1.244 2.957 0.010 4.211
100 1.243 2.958 0.010 4.210
101 1.245 2.950 0.011 4.206
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 0.147 0.006 0.000 0.153
114 0.149 0.006 0.000 0.155
115 0.155 0.006 0.000 0.161
116 0.155 0.006 0.000 0.161
117 0.136 0.006 0.000 0.142
--------------------------------------------------
tot 108.08 239.23 16.06 363.37
total amount of memory used by VASP MPI-rank0 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. 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): 1052.200
User time (sec): 860.503
System time (sec): 191.697
Elapsed time (sec): 1052.802
Maximum memory used (kb): 944024.
Average memory used (kb): N/A
Minor page faults: 312137
Major page faults: 0
Voluntary context switches: 22606