./iterations/neb0_image06_iter4_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 2025.06.30 20:32:28
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 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
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 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
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 0.595 0.615- 39 1.62 99 1.63 51 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 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 51 1.61 57 1.61 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 0.813 0.121 0.617- 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 0.353 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 0.817 0.657 0.652- 92 1.63 97 1.64 82 1.66 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 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.216 0.651- 95 1.60 78 1.62 96 1.64 76 1.67
31 0.601 0.495 0.709- 100 1.56 92 1.60 95 1.60
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 0.304 0.188 0.553- 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 0.356 0.439 0.595- 10 1.62 7 1.63
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
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 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
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 0.376 0.688 0.562- 14 1.61 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 0.374 0.944 0.592- 3 1.62 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 0.866 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 0.928 0.541 0.678- 29 1.67 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 0.783 0.200 0.556- 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 0.429 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 0.436 0.515- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.150 0.663- 30 1.62 3 1.65
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 0.831 0.718 0.586- 28 1.65 24 1.66
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 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.672 0.574 0.657- 31 1.60 24 1.63
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.403 0.609 0.677- 10 1.66
95 0.569 0.337 0.696- 30 1.60 31 1.60
96 0.543 0.272 0.585- 110 0.98 30 1.64
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.164 0.647 0.625- 114 0.97 10 1.63
100 0.704 0.474 0.760- 115 0.93 31 1.56
101 0.458 0.625 0.778- 116 1.04
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 0.614 0.230 0.561- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.115 0.614 0.658- 99 0.97
115 0.788 0.514 0.769- 100 0.93
116 0.519 0.587 0.810- 101 1.04
117 0.357 0.695 0.724-
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
0.303766250 0.088801150 0.609119640
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342430700 0.348259170 0.536775610
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321720220 0.594715420 0.615441500
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342273710 0.840135860 0.538889240
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813303030 0.121421240 0.616590220
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834866090 0.353225150 0.536055710
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.816697220 0.656794080 0.651736660
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837719590 0.855802150 0.544904120
0.964781310 0.387547320 0.650784930
0.544429620 0.215910440 0.651190940
0.601054600 0.495120590 0.709369740
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303829760 0.187533810 0.552556070
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356052240 0.439117700 0.595102450
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.194635980 0.406394950 0.513988820
0.263719420 0.072158670 0.356370560
0.151452450 0.072699640 0.637235490
0.010392970 0.146599630 0.336202620
0.896562180 0.230321330 0.657959490
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376249700 0.688004190 0.561722200
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374046790 0.943775930 0.591747960
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183429110 0.865819560 0.519651070
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.927821010 0.541453580 0.677917600
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782832610 0.200330670 0.555942160
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.918543730 0.428829450 0.586140950
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702506690 0.436227470 0.514598060
0.755190000 0.099409530 0.359906590
0.667957810 0.097077800 0.651096790
0.504645980 0.187864810 0.338000330
0.394527760 0.149691610 0.662693880
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.830594960 0.718371410 0.586108600
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886041000 0.978108810 0.593493490
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689969200 0.907481450 0.519316000
0.772605710 0.623934630 0.359856240
0.672137750 0.573780260 0.657065990
0.516571310 0.683355240 0.334295690
0.403367460 0.608750730 0.677181870
0.568557690 0.336656870 0.696478290
0.542733400 0.271557410 0.584941930
0.829716820 0.780006010 0.698814600
0.120821490 0.365746180 0.672836460
0.164133260 0.647476420 0.624807510
0.704395820 0.473569090 0.759530550
0.457718040 0.625271020 0.777966810
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
0.614285050 0.229564420 0.561131090
0.081646680 0.015741870 0.618880760
0.768561550 0.858278940 0.694949960
0.147512390 0.268838490 0.674123340
0.115477410 0.614239560 0.658413980
0.788221720 0.513789720 0.768856590
0.519332790 0.586831130 0.810280260
0.356955080 0.695175880 0.723848200
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
0.30376625 0.08880115 0.60911964
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34243070 0.34825917 0.53677561
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32172022 0.59471542 0.61544150
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34227371 0.84013586 0.53888924
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81330303 0.12142124 0.61659022
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83486609 0.35322515 0.53605571
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81669722 0.65679408 0.65173666
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83771959 0.85580215 0.54490412
0.96478131 0.38754732 0.65078493
0.54442962 0.21591044 0.65119094
0.60105460 0.49512059 0.70936974
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30382976 0.18753381 0.55255607
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35605224 0.43911770 0.59510245
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19463598 0.40639495 0.51398882
0.26371942 0.07215867 0.35637056
0.15145245 0.07269964 0.63723549
0.01039297 0.14659963 0.33620262
0.89656218 0.23032133 0.65795949
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37624970 0.68800419 0.56172220
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37404679 0.94377593 0.59174796
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18342911 0.86581956 0.51965107
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92782101 0.54145358 0.67791760
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78283261 0.20033067 0.55594216
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91854373 0.42882945 0.58614095
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70250669 0.43622747 0.51459806
0.75519000 0.09940953 0.35990659
0.66795781 0.09707780 0.65109679
0.50464598 0.18786481 0.33800033
0.39452776 0.14969161 0.66269388
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83059496 0.71837141 0.58610860
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88604100 0.97810881 0.59349349
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68996920 0.90748145 0.51931600
0.77260571 0.62393463 0.35985624
0.67213775 0.57378026 0.65706599
0.51657131 0.68335524 0.33429569
0.40336746 0.60875073 0.67718187
0.56855769 0.33665687 0.69647829
0.54273340 0.27155741 0.58494193
0.82971682 0.78000601 0.69881460
0.12082149 0.36574618 0.67283646
0.16413326 0.64747642 0.62480751
0.70439582 0.47356909 0.75953055
0.45771804 0.62527102 0.77796681
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
0.61428505 0.22956442 0.56113109
0.08164668 0.01574187 0.61888076
0.76856155 0.85827894 0.69494996
0.14751239 0.26883849 0.67412334
0.11547741 0.61423956 0.65841398
0.78822172 0.51378972 0.76885659
0.51933279 0.58683113 0.81028026
0.35695508 0.69517588 0.72384820
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95999555 0.86530682 14.27026001
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33675432 3.39354880 12.57540722
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13494477 5.79509736 14.41836652
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33522456 8.18655266 12.62492467
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92508498 1.18316742 14.44527837
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13520234 3.44193889 12.55854164
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.95815905 6.40001169 15.26867791
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16300776 8.33921001 12.76583935
9.40113781 3.77638510 15.24638109
5.30509643 2.10390042 15.25589296
5.85686836 4.82461347 16.61888727
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.96061441 1.82738946 12.94510679
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.46948696 4.27890339 13.94186977
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.89659527 3.96004244 12.04156560
2.56976642 0.70313717 8.34893544
1.47580114 0.70840856 14.92894914
0.10127243 1.42851371 7.87644740
8.73638878 2.24432474 15.41446438
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66629748 6.70413299 13.15984795
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64483162 9.19645467 13.86328185
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78739195 8.43682285 12.17421898
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.04098482 5.27609695 15.88203660
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62817146 1.95208615 13.02443502
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95058404 4.17865139 13.73192261
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84544999 4.25074006 12.05583868
7.35881302 0.96867827 8.43177642
6.50879465 0.94595715 15.25368725
4.91743192 1.83061483 7.91856357
3.84440474 1.45864295 15.52538016
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.09358308 7.00004090 13.73116473
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63386704 9.53100524 13.90417557
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72328067 8.84278964 12.16636907
7.52851727 6.07981869 8.43059684
6.54952532 5.59109846 15.39353175
5.03363615 6.65883213 7.83177245
3.93054161 5.93186191 15.86480015
5.54020807 3.28049227 16.31687051
5.28856792 2.64614230 13.70383235
8.08502620 7.60062816 16.37160483
1.17732326 3.56394782 15.76299728
1.59936701 6.30921743 14.63779041
6.86385828 4.61460876 17.79403868
4.46015105 6.09284091 18.22595748
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
5.98579010 2.23694917 13.14599961
0.79559138 0.15339382 14.49894040
7.48910968 8.36334464 16.28106528
1.43740793 2.61964827 15.79314589
1.12524884 5.98534683 15.42511203
7.68068467 5.00653144 18.01252616
5.06054489 5.71827032 18.98298664
3.47828453 6.77401623 16.95808400
--------------------------------------------------------------------------------------------------------
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 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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) : 0.4228737E+04 (-0.2385348E+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 = 46042.44645755
-Hartree energ DENC = -76162.14269010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.96516142
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02460056
eigenvalues EBANDS = -1923.61640439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.73704144 eV
energy without entropy = 4228.71244088 energy(sigma->0) = 4228.72884125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4652709E+04 (-0.4553915E+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 = 46042.44645755
-Hartree energ DENC = -76162.14269010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.96516142
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01803859
eigenvalues EBANDS = -6576.31916405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.97228019 eV
energy without entropy = -423.99031878 energy(sigma->0) = -423.97829305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146575E+03 (-0.5122699E+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 = 46042.44645755
-Hartree energ DENC = -76162.14269010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.96516142
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01333075
eigenvalues EBANDS = -7090.97190681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.62973078 eV
energy without entropy = -938.64306154 energy(sigma->0) = -938.63417437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1236503E+02 (-0.1232004E+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 = 46042.44645755
-Hartree energ DENC = -76162.14269010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.96516142
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01317125
eigenvalues EBANDS = -7103.33677736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.99476083 eV
energy without entropy = -951.00793209 energy(sigma->0) = -950.99915125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4022787E+00 (-0.4017793E+00)
number of electron 560.0000311 magnetization
augmentation part 51.8749274 magnetization
Broyden mixing:
rms(total) = 0.81388E+01 rms(broyden)= 0.81333E+01
rms(prec ) = 0.84530E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -76162.14269010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.96516142
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01312897
eigenvalues EBANDS = -7103.73901381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.39703957 eV
energy without entropy = -951.41016854 energy(sigma->0) = -951.40141589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1086339E+03 (-0.4736114E+02)
number of electron 560.0000261 magnetization
augmentation part 42.1301393 magnetization
Broyden mixing:
rms(total) = 0.37776E+01 rms(broyden)= 0.37753E+01
rms(prec ) = 0.38109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
1.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -77474.64543246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.92060972
PAW double counting = 45894.49574827 -45497.87115325
entropy T*S EENTRO = 0.01159606
eigenvalues EBANDS = -5742.83809416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.76309728 eV
energy without entropy = -842.77469335 energy(sigma->0) = -842.76696264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.5483328E+00 (-0.1472697E+01)
number of electron 560.0000263 magnetization
augmentation part 41.5290934 magnetization
Broyden mixing:
rms(total) = 0.14669E+01 rms(broyden)= 0.14667E+01
rms(prec ) = 0.14954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
1.2684 1.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -77678.62045441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.39049632
PAW double counting = 65367.14340006 -64970.07588846
entropy T*S EENTRO = 0.01159781
eigenvalues EBANDS = -5549.22754437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.21476451 eV
energy without entropy = -842.22636232 energy(sigma->0) = -842.21863044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3561577E+00 (-0.1025376E+00)
number of electron 560.0000262 magnetization
augmentation part 41.6829930 magnetization
Broyden mixing:
rms(total) = 0.60973E+00 rms(broyden)= 0.60970E+00
rms(prec ) = 0.62751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
1.0705 1.0705 2.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -77780.79072477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.54667496
PAW double counting = 75460.40651048 -75063.47571937
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5450.72057250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.85860681 eV
energy without entropy = -841.87020265 energy(sigma->0) = -841.86247209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.4509825E-01 (-0.4467385E-01)
number of electron 560.0000263 magnetization
augmentation part 41.6557825 magnetization
Broyden mixing:
rms(total) = 0.10693E+00 rms(broyden)= 0.10685E+00
rms(prec ) = 0.12019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
2.5275 1.1272 1.1272 0.8128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -77896.63300674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.67492363
PAW double counting = 82762.22673014 -82365.73061464
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.52676535
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.81350856 eV
energy without entropy = -841.82510442 energy(sigma->0) = -841.81737384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.9375986E-02 (-0.7978120E-02)
number of electron 560.0000262 magnetization
augmentation part 41.6072097 magnetization
Broyden mixing:
rms(total) = 0.67745E-01 rms(broyden)= 0.67712E-01
rms(prec ) = 0.77410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
2.5557 1.6172 1.0109 1.0109 0.7489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -77924.93714363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.64715422
PAW double counting = 83130.15495789 -82733.70059411
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5312.14373133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.80413257 eV
energy without entropy = -841.81572840 energy(sigma->0) = -841.80799785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.3057686E-02 (-0.1433624E-02)
number of electron 560.0000262 magnetization
augmentation part 41.6065568 magnetization
Broyden mixing:
rms(total) = 0.32043E-01 rms(broyden)= 0.32034E-01
rms(prec ) = 0.42688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4132
2.5677 2.0410 1.0351 1.0351 0.8301 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -77944.21881177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.91252711
PAW double counting = 82737.87248715 -82341.32009567
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5293.22240608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.80107489 eV
energy without entropy = -841.81267072 energy(sigma->0) = -841.80494016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.2686471E-02 (-0.5379176E-03)
number of electron 560.0000262 magnetization
augmentation part 41.6077872 magnetization
Broyden mixing:
rms(total) = 0.14242E-01 rms(broyden)= 0.14233E-01
rms(prec ) = 0.25064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
2.7946 2.5116 1.1333 1.1333 0.8410 0.9132 0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -77959.60984808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.03655988
PAW double counting = 82486.33976602 -82089.72805356
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.01203705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.79838841 eV
energy without entropy = -841.80998425 energy(sigma->0) = -841.80225369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.3371530E-03 (-0.4403882E-03)
number of electron 560.0000262 magnetization
augmentation part 41.6105063 magnetization
Broyden mixing:
rms(total) = 0.12073E-01 rms(broyden)= 0.12066E-01
rms(prec ) = 0.18073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
2.8890 2.5577 1.1029 1.1029 1.1425 1.1425 0.7950 0.7950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -77975.93096150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13203963
PAW double counting = 82316.76476336 -81920.10343770
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5261.83635374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.79872557 eV
energy without entropy = -841.81032141 energy(sigma->0) = -841.80259085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2454228E-02 (-0.2154273E-03)
number of electron 560.0000262 magnetization
augmentation part 41.6098132 magnetization
Broyden mixing:
rms(total) = 0.99521E-02 rms(broyden)= 0.99471E-02
rms(prec ) = 0.14051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
2.9577 2.5532 1.3987 1.0931 1.0931 1.0760 0.8170 0.8170 0.6383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -77983.98115563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16622837
PAW double counting = 82340.19405708 -81943.53496575
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5253.82056825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.80117980 eV
energy without entropy = -841.81277563 energy(sigma->0) = -841.80504508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3102011E-02 (-0.5658302E-04)
number of electron 560.0000262 magnetization
augmentation part 41.6091308 magnetization
Broyden mixing:
rms(total) = 0.47657E-02 rms(broyden)= 0.47629E-02
rms(prec ) = 0.82459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6390
4.6235 2.6911 2.4651 1.0221 1.0221 1.0682 1.0682 0.8290 0.8005 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -77991.32485085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19350239
PAW double counting = 82393.78189394 -81997.12447094
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5246.50558073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.80428181 eV
energy without entropy = -841.81587765 energy(sigma->0) = -841.80814709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4528939E-02 (-0.1106000E-03)
number of electron 560.0000262 magnetization
augmentation part 41.6083041 magnetization
Broyden mixing:
rms(total) = 0.39985E-02 rms(broyden)= 0.39949E-02
rms(prec ) = 0.48921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6789
5.3107 2.6282 2.5083 1.2334 1.0646 1.0646 1.0577 0.9691 0.9691 0.8312
0.8312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -78001.49217835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.22293077
PAW double counting = 82448.59741379 -82051.94363487
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5236.36856647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.80881075 eV
energy without entropy = -841.82040659 energy(sigma->0) = -841.81267603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1662502E-02 (-0.5350492E-04)
number of electron 560.0000262 magnetization
augmentation part 41.6079179 magnetization
Broyden mixing:
rms(total) = 0.26847E-02 rms(broyden)= 0.26800E-02
rms(prec ) = 0.32338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6489
5.6389 2.6674 2.4808 1.7394 1.0525 1.0525 1.0037 1.0037 0.8295 0.8295
0.7442 0.7442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -78003.44504987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.22304920
PAW double counting = 82436.03813589 -82039.38507445
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5234.41675839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.81047325 eV
energy without entropy = -841.82206909 energy(sigma->0) = -841.81433853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.7213576E-03 (-0.4373666E-05)
number of electron 560.0000262 magnetization
augmentation part 41.6078866 magnetization
Broyden mixing:
rms(total) = 0.20664E-02 rms(broyden)= 0.20661E-02
rms(prec ) = 0.24383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
6.2683 2.7921 2.4741 2.3810 0.9668 0.9668 1.0762 1.0762 0.9516 0.9516
0.9102 0.8150 0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -78004.03834478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21949896
PAW double counting = 82430.73794528 -82034.08518592
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5233.82033253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.81119461 eV
energy without entropy = -841.82279045 energy(sigma->0) = -841.81505989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.6502397E-03 (-0.6192233E-05)
number of electron 560.0000262 magnetization
augmentation part 41.6082394 magnetization
Broyden mixing:
rms(total) = 0.78582E-03 rms(broyden)= 0.78428E-03
rms(prec ) = 0.10018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7752
7.0938 3.2169 2.5764 2.3852 1.0240 1.0240 1.0539 1.0539 1.0304 1.0304
0.8752 0.8752 0.8066 0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -78004.64856746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21465798
PAW double counting = 82428.80380056 -82032.15046927
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5233.20649104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.81184484 eV
energy without entropy = -841.82344069 energy(sigma->0) = -841.81571013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.1910673E-03 (-0.2358182E-05)
number of electron 560.0000262 magnetization
augmentation part 41.6081905 magnetization
Broyden mixing:
rms(total) = 0.57438E-03 rms(broyden)= 0.57371E-03
rms(prec ) = 0.70422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7877
7.5005 3.4131 2.6260 2.3682 1.0844 1.0844 1.1552 1.1552 1.1204 1.1204
0.9472 0.8218 0.8218 0.7982 0.7982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -78004.82774153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21444638
PAW double counting = 82430.21411496 -82033.56096858
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5233.02711153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.81203591 eV
energy without entropy = -841.82363175 energy(sigma->0) = -841.81590119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.8942834E-04 (-0.6650771E-06)
number of electron 560.0000262 magnetization
augmentation part 41.6082010 magnetization
Broyden mixing:
rms(total) = 0.29743E-03 rms(broyden)= 0.29728E-03
rms(prec ) = 0.39257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8082
7.6267 3.7724 2.6035 2.3018 2.1169 1.0018 1.0018 1.0662 1.0662 1.0563
1.0563 0.9446 0.8350 0.8350 0.8231 0.8231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -78004.87943480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21498986
PAW double counting = 82430.02872204 -82033.37505916
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5232.97656765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.81212534 eV
energy without entropy = -841.82372118 energy(sigma->0) = -841.81599062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4649583E-04 (-0.3473586E-06)
number of electron 560.0000262 magnetization
augmentation part 41.6081966 magnetization
Broyden mixing:
rms(total) = 0.18098E-03 rms(broyden)= 0.18085E-03
rms(prec ) = 0.23354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
7.8871 4.3339 2.7534 2.5313 2.0644 1.0860 1.0860 1.1664 1.1664 1.0932
1.0932 1.0741 0.9530 0.8285 0.8285 0.8098 0.8098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -78004.89549840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21548760
PAW double counting = 82430.01103786 -82033.35715879
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5232.96126449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.81217184 eV
energy without entropy = -841.82376768 energy(sigma->0) = -841.81603712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1629179E-04 (-0.2509634E-06)
number of electron 560.0000262 magnetization
augmentation part 41.6081737 magnetization
Broyden mixing:
rms(total) = 0.12384E-03 rms(broyden)= 0.12371E-03
rms(prec ) = 0.14366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8718
7.9331 4.8415 2.9554 2.5417 2.1706 1.5373 1.0528 1.0528 1.1698 1.1698
1.0806 1.0806 0.9016 0.9016 0.8285 0.8285 0.8227 0.8227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -78004.91096324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21619493
PAW double counting = 82429.61177926 -82032.95777553
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5232.94664792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.81218813 eV
energy without entropy = -841.82378397 energy(sigma->0) = -841.81605341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3019020E-05 (-0.1208373E-06)
number of electron 560.0000262 magnetization
augmentation part 41.6081737 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.44645755
-Hartree energ DENC = -78004.91606566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21638954
PAW double counting = 82429.77429812 -82033.12023701
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5232.94180051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.81219115 eV
energy without entropy = -841.82378699 energy(sigma->0) = -841.81605643
--------------------------------------------------------------------------------------------------------
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 -90.2559 2 -90.2757 3 -90.1701 4 -89.9815 5 -90.0240
6 -90.2238 7 -90.3080 8 -90.1534 9 -90.2233 10 -89.6766
11 -89.9565 12 -90.3503 13 -90.2118 14 -90.1311 15 -90.4011
16 -90.2559 17 -91.1020 18 -89.9942 19 -90.3280 20 -90.1946
21 -90.3806 22 -90.1956 23 -90.1551 24 -90.6770 25 -89.9746
26 -90.4950 27 -90.1900 28 -91.1740 29 -90.7420 30 -90.5551
31 -90.8495 32 -75.4818 33 -76.2377 34 -76.1409 35 -75.9689
36 -76.4951 37 -76.0657 38 -76.1357 39 -75.7344 40 -76.0760
41 -76.1942 42 -76.0846 43 -75.6977 44 -76.1563 45 -76.2629
46 -76.1597 47 -76.6594 48 -75.5094 49 -75.9567 50 -76.0955
51 -75.9227 52 -76.4696 53 -76.1646 54 -76.1491 55 -76.1262
56 -76.0648 57 -76.2158 58 -76.0656 59 -76.2519 60 -76.0928
61 -76.0517 62 -76.4717 63 -75.5087 64 -76.4324 65 -76.1237
66 -76.8450 67 -76.5439 68 -76.3670 69 -76.1072 70 -76.5183
71 -76.0870 72 -76.2963 73 -76.0698 74 -76.4774 75 -76.2308
76 -76.6789 77 -76.2527 78 -76.2827 79 -75.5345 80 -76.0536
81 -76.0840 82 -76.5315 83 -76.5312 84 -76.1783 85 -76.1477
86 -76.8740 87 -76.0651 88 -76.4685 89 -76.0531 90 -76.3967
91 -76.1462 92 -76.4671 93 -76.1578 94 -75.6073 95 -76.7251
96 -76.3698 97 -76.2611 98 -76.2479 99 -75.7315 100 -76.3216
101 -73.9996 102 -38.9696 103 -40.7116 104 -39.0073 105 -40.6749
106 -38.9795 107 -40.7532 108 -39.0100 109 -40.7398 110 -40.3656
111 -40.2705 112 -40.4978 113 -40.1104 114 -39.8750 115 -41.1066
116 -37.8205 117 -38.2046
E-fermi : -0.4870 XC(G=0): -6.1544 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8322 2.00000
3 -21.7938 2.00000
4 -21.7523 2.00000
5 -21.6246 2.00000
6 -21.5676 2.00000
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203 -4.2868 2.00000
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206 -4.2207 2.00000
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215 -3.9750 2.00000
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250 -3.2272 2.00000
251 -3.2164 2.00000
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254 -3.1360 2.00000
255 -3.1151 2.00000
256 -3.0977 2.00000
257 -3.0832 2.00000
258 -3.0700 2.00000
259 -3.0642 2.00000
260 -3.0429 2.00000
261 -3.0303 2.00000
262 -2.9962 2.00000
263 -2.9842 2.00000
264 -2.9707 2.00000
265 -2.9513 2.00000
266 -2.8575 2.00000
267 -2.8267 2.00000
268 -2.8141 2.00000
269 -2.7955 2.00000
270 -2.7435 2.00000
271 -2.6928 2.00000
272 -2.6501 2.00000
273 -2.5944 2.00000
274 -2.5883 2.00000
275 -2.5258 2.00000
276 -2.4544 2.00000
277 -2.4481 2.00000
278 -2.3663 2.00000
279 -1.3492 2.00000
280 -0.6553 1.99972
281 2.0790 -0.00000
282 2.8275 -0.00000
283 3.0849 -0.00000
284 3.2369 -0.00000
285 3.7035 -0.00000
286 4.3802 -0.00000
287 4.4012 -0.00000
288 4.4199 -0.00000
289 4.4776 -0.00000
290 4.6359 -0.00000
291 4.6687 -0.00000
292 4.9093 0.00000
293 5.0123 0.00000
294 5.1214 0.00000
295 5.2152 0.00000
296 5.2397 0.00000
297 5.3188 0.00000
298 5.3525 0.00000
299 5.4290 0.00000
300 5.4660 0.00000
301 5.4973 0.00000
302 5.5602 0.00000
303 5.7332 0.00000
304 5.7861 0.00000
305 5.7922 0.00000
306 5.8515 0.00000
307 5.9177 0.00000
308 5.9801 0.00000
309 6.0675 0.00000
310 6.1068 0.00000
311 6.1704 0.00000
312 6.2042 0.00000
313 6.2317 0.00000
314 6.2818 0.00000
315 6.3251 0.00000
316 6.3520 0.00000
317 6.3656 0.00000
318 6.3804 0.00000
319 6.4253 0.00000
320 6.4511 0.00000
321 6.4758 0.00000
322 6.5563 0.00000
323 6.5774 0.00000
324 6.6058 0.00000
325 6.6364 0.00000
326 6.6717 0.00000
327 6.6973 0.00000
328 6.7239 0.00000
329 6.7476 0.00000
330 6.7944 0.00000
331 6.8068 0.00000
332 6.8355 0.00000
333 6.8677 0.00000
334 6.8822 0.00000
335 6.9357 0.00000
336 6.9559 0.00000
337 6.9706 0.00000
338 7.0116 0.00000
339 7.0492 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8556 2.00000
3 -21.7821 2.00000
4 -21.7290 2.00000
5 -21.6575 2.00000
6 -21.5473 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
19.204 26.798 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.798 37.400 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.201 0.013 0.074 -0.082 -0.007 -0.033
-7.078 3.881 -0.119 -0.007 -0.042 0.047 0.004 0.019
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0.013 -0.007 0.059 6.440 0.021 -0.016 -2.147 -0.009
0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57542.96652 57655.04872-69155.75728 34.37360 307.19886 -130.16805
Hartree 67590.67980 67337.95380-56923.67176 37.53565 356.70082 -90.51311
E(xc) -2609.36136 -2607.70193 -2609.30480 0.66768 -0.15620 -0.27143
Local ************************118175.92647 -51.71035 -679.71519 191.40527
n-local -800.42239 -789.98804 -774.69175 -9.04504 -3.16503 -0.07701
augment 335.98885 330.49680 329.00347 0.30212 0.99429 2.13259
Kinetic 10542.50484 10455.84602 10432.16187 2.40175 15.97678 31.25646
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1768912 -27.6073474 -42.7366044 14.5253927 -2.1656708 3.7647227
in kB -13.0917538 -19.8839611 -30.7806819 10.4617926 -1.5598063 2.7115100
external PRESSURE = -21.2521323 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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0.107E+03 -.115E+03 -.770E+03 -.126E+03 0.125E+03 0.753E+03 0.208E+02 -.124E+02 0.165E+02 -.301E-03 0.992E-04 0.507E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.212E-05 -.168E-04 -.355E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.105E-03 -.116E-03 0.103E-03
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.121E-04 0.285E-04 0.164E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.976E-04 0.166E-04 0.903E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 0.979E-05 -.879E-05 -.659E-05
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.440E-04 -.120E-03 0.135E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.156E-04 -.465E-05 0.382E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.445E-04 0.200E-04 0.114E-03
-.298E+02 0.388E+02 -.268E+02 0.353E+02 -.420E+02 0.221E+02 -.547E+01 0.317E+01 0.465E+01 0.104E-03 -.853E-04 0.196E-04
0.454E+02 0.541E+02 -.953E+02 -.512E+02 -.588E+02 0.920E+02 0.577E+01 0.462E+01 0.339E+01 -.118E-04 0.157E-04 0.907E-04
0.482E+02 -.752E+02 -.146E+03 -.532E+02 0.818E+02 0.145E+03 0.500E+01 -.660E+01 0.520E+00 0.959E-04 -.132E-03 0.858E-04
-.258E+02 0.747E+02 -.161E+03 0.281E+02 -.825E+02 0.162E+03 -.234E+01 0.778E+01 -.368E+00 -.805E-05 -.790E-04 0.153E-03
0.265E+02 -.350E+01 -.198E+03 -.307E+02 0.907E+00 0.204E+03 0.417E+01 0.260E+01 -.659E+01 -.733E-04 0.126E-05 0.216E-03
-.888E+02 -.345E+02 -.168E+03 0.989E+02 0.395E+02 0.170E+03 -.848E+01 -.384E+01 -.243E+01 -.104E-03 -.750E-04 -.257E-05
-.290E+02 0.147E+02 -.165E+03 0.311E+02 -.158E+02 0.168E+03 -.372E+01 0.238E+01 -.458E+01 -.563E-04 -.120E-05 -.313E-04
0.352E+02 -.517E+02 -.154E+03 -.333E+02 0.493E+02 0.153E+03 0.552E+00 -.993E+00 -.116E+01 -.148E-04 0.389E-04 0.163E-03
-----------------------------------------------------------------------------------------------
-.766E+02 -.826E+02 0.545E+02 0.938E-12 -.242E-12 0.242E-11 0.767E+02 0.826E+02 -.545E+02 0.502E-03 -.246E-02 0.262E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.003094 0.069959 0.119638
3.60745 1.20693 7.19747 -0.077820 -0.059163 -0.028808
2.96000 0.86531 14.27026 -0.006479 -0.000930 0.010443
0.94443 3.87244 3.50819 -0.009230 -0.031323 0.017168
0.87618 3.72096 10.83849 -0.118333 0.433608 -0.544312
3.39064 3.61268 5.35788 -0.007025 0.016155 -0.039441
3.33675 3.39355 12.57541 -0.028253 0.002759 0.011059
1.22142 6.14950 8.95038 -0.093858 -0.195338 0.240592
3.66488 6.08197 7.18600 -0.025781 0.004192 0.082845
3.13494 5.79510 14.41837 0.191769 0.154212 0.560453
1.07195 8.73013 3.43572 0.007856 -0.006981 0.009670
0.82611 8.53496 10.86184 0.319569 -0.120000 -0.021673
3.47007 8.49364 5.35472 -0.007039 -0.039226 -0.045071
3.33522 8.18655 12.62492 -0.014347 0.031748 0.039334
6.05402 1.68671 9.06180 0.023365 -0.055088 -0.168628
8.43817 0.96283 7.22206 0.075805 -0.021973 -0.063592
7.92508 1.18317 14.44528 -0.004442 0.019322 0.026250
5.77992 3.59475 3.48153 0.048952 -0.008344 0.028352
5.81259 4.13731 10.80144 -0.261963 0.829274 -0.195720
8.21829 3.38571 5.37797 0.023330 0.043431 -0.041857
8.13520 3.44194 12.55854 -0.007362 -0.009615 -0.008302
6.12592 6.61369 9.02469 -0.059237 -0.062727 0.143306
8.50051 5.89070 7.14882 0.058554 0.028899 0.059854
7.95816 6.40001 15.26868 0.296846 0.174392 -0.023913
5.85112 8.47203 3.45956 0.036542 -0.001473 0.037938
5.71534 9.01134 10.85393 0.311013 -0.663929 0.620763
8.31669 8.28469 5.30648 -0.001053 0.012005 -0.069207
8.16301 8.33921 12.76584 0.016362 0.038146 -0.027319
9.40114 3.77639 15.24638 0.091686 -0.013061 -0.114499
5.30510 2.10390 15.25589 -0.184273 -0.446028 -0.310626
5.85687 4.82461 16.61889 -3.407057 2.248974 0.663880
0.66226 0.16681 2.42295 -0.011511 -0.011840 0.001895
0.75887 0.29854 10.27441 -0.127877 0.024235 -0.102126
2.90234 2.36454 6.28998 0.002269 0.019369 0.014628
2.96061 1.82739 12.94511 0.013965 -0.020220 -0.030026
1.46938 2.63659 2.52250 0.007036 0.034338 -0.006574
1.48663 2.71351 9.72389 -0.026470 -0.155191 -0.100668
4.03951 4.78911 6.27773 0.021822 -0.083672 -0.026918
3.46949 4.27890 13.94187 0.039449 0.125630 0.104529
4.49760 3.02877 4.31449 0.034810 -0.021005 -0.009932
4.33448 3.67200 11.26242 -0.457487 -0.686013 1.277302
2.13493 4.26225 4.55615 -0.046260 0.021149 0.000250
1.89660 3.96004 12.04157 -0.008639 0.018490 -0.026483
2.56977 0.70314 8.34894 0.035415 -0.002092 -0.038717
1.47580 0.70841 14.92895 -0.018208 0.016879 0.018439
0.10127 1.42851 7.87645 -0.042381 0.025452 -0.048368
8.73639 2.24432 15.41446 -0.050466 0.069751 0.052750
0.45962 5.08884 2.57202 -0.007791 -0.007072 0.009474
0.65559 5.15467 10.10537 -0.248767 0.145730 -0.427172
2.96912 7.25033 6.28584 -0.015511 0.057801 -0.027338
3.66630 6.70413 13.15985 0.003318 -0.091095 -0.018031
1.58035 7.44972 2.50044 0.002564 -0.007448 0.001570
1.36834 7.60243 9.65692 -0.034468 0.107463 0.017387
4.07443 9.68731 6.28742 0.021237 -0.038494 0.002064
3.64483 9.19645 13.86328 0.011683 0.004166 -0.025021
4.60886 7.90561 4.34981 0.022368 0.003260 0.007610
4.25067 8.49844 11.33230 0.359915 0.184373 -0.365900
2.24022 9.12930 4.50392 -0.031088 0.024901 0.006440
1.78739 8.43682 12.17422 -0.025028 0.009508 -0.018545
2.66471 5.64461 8.39878 0.060462 0.021000 -0.083403
0.24468 6.27738 7.66230 -0.018930 0.059622 -0.087057
9.04098 5.27610 15.88204 -0.019741 -0.093826 0.196465
5.40179 9.64412 2.45033 0.007551 -0.013473 -0.004570
5.57307 0.80063 10.34514 0.093315 -0.038618 0.220007
7.93010 1.91788 6.01076 -0.027866 0.034102 0.019467
7.62817 1.95209 13.02444 0.025549 0.003167 -0.012014
6.30340 2.32626 2.53849 -0.014097 0.018399 -0.005208
6.38445 3.18246 9.61212 0.078406 -0.062253 0.167259
8.53081 4.35370 6.64493 -0.009317 -0.097830 -0.054489
8.95058 4.17865 13.73192 -0.032315 -0.005396 -0.069511
9.46665 3.22759 4.35691 0.062513 -0.028092 -0.020870
9.18737 3.20005 11.41404 1.126161 -0.313999 -1.789844
6.94432 3.96806 4.55966 -0.053790 0.014984 -0.006356
6.84545 4.25074 12.05584 -0.004998 0.016961 -0.010367
7.35881 0.96868 8.43178 -0.080197 0.024782 0.058529
6.50879 0.94596 15.25369 0.039962 -0.000735 0.018861
4.91743 1.83061 7.91856 0.059358 0.012668 0.061908
3.84440 1.45864 15.52538 -0.127088 -0.101138 -0.008177
5.36508 4.78358 2.47861 -0.005484 0.001765 -0.025568
5.69316 5.66081 10.26478 -0.175024 0.053920 -0.342266
8.01512 6.79763 5.89224 -0.031040 0.046741 -0.015384
8.09358 7.00004 13.73116 -0.010540 0.020004 -0.105580
6.34351 7.18914 2.52059 0.008918 0.012190 -0.002277
6.28342 8.11344 9.62901 -0.000856 0.106402 -0.077554
8.63301 9.22321 6.59846 0.008815 -0.036138 -0.000874
8.63387 9.53101 13.90418 -0.001847 -0.003885 -0.003375
9.56397 8.15141 4.28599 0.069607 -0.025287 -0.006144
9.09184 8.09275 11.38789 -0.802535 0.279342 1.760535
7.04670 8.88143 4.49138 -0.069225 0.044759 -0.022593
6.72328 8.84279 12.16637 -0.000477 -0.003437 -0.010692
7.52852 6.07982 8.43060 -0.013110 -0.011409 -0.026965
6.54953 5.59110 15.39353 -0.229650 0.431289 -1.014159
5.03364 6.65883 7.83177 -0.008093 0.018987 -0.065922
3.93054 5.93186 15.86480 -0.782858 1.815557 2.060748
5.54021 3.28049 16.31687 -0.675522 -0.221427 -0.231625
5.28857 2.64614 13.70383 0.024422 0.072529 -0.120144
8.08503 7.60063 16.37160 0.002993 0.031281 0.022896
1.17732 3.56395 15.76300 0.034866 -0.020311 0.007286
1.59937 6.30922 14.63779 -0.141800 0.041576 -0.118269
6.86386 4.61461 17.79404 0.093167 -1.153595 1.988542
4.46015 6.09284 18.22596 2.462967 -1.993335 -0.170966
0.96997 1.11061 2.51920 0.002390 -0.016148 -0.009319
1.91101 2.92067 1.70578 0.007655 -0.015237 0.001601
0.89969 5.98315 2.57297 0.009308 0.007378 -0.005479
2.01151 7.69841 1.66639 0.000611 -0.013259 0.014196
5.73694 0.83651 2.53741 0.003474 -0.013789 -0.024662
6.67964 2.59178 1.68331 0.000859 -0.011178 0.007076
5.73957 5.70577 2.54378 0.013367 0.016648 -0.006409
6.73312 7.44186 1.66745 0.004895 -0.017587 0.010579
5.98579 2.23695 13.14600 0.034295 -0.018568 -0.022973
0.79559 0.15339 14.49894 0.008446 -0.005109 -0.001647
7.48911 8.36334 16.28107 -0.008489 -0.007276 0.040092
1.43741 2.61965 15.79315 0.023683 -0.002109 0.006857
1.12525 5.98535 15.42511 -0.007061 0.004617 0.050308
7.68068 5.00653 18.01253 1.575884 1.138320 0.337678
5.06054 5.71827 18.98299 -1.632750 1.280173 -1.369733
3.47828 6.77402 16.95808 2.431897 -3.424945 -2.309541
-----------------------------------------------------------------------------------
total drift: 0.074498 -0.002303 0.045719
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -841.8121911472 eV
energy without entropy= -841.8237869875 energy(sigma->0) = -841.81605643
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.976 0.489 2.096
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.525 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.471 2.036
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.894 0.435 1.929
29 0.623 0.956 0.473 2.052
30 0.629 0.986 0.505 2.120
31 0.619 0.914 0.450 1.983
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 4.228
35 1.236 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.990 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.954 0.006 4.201
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.008 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.971 0.004 4.204
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.995 0.007 4.241
93 1.231 3.007 0.005 4.242
94 1.254 2.830 0.005 4.089
95 1.233 3.011 0.005 4.249
96 1.246 2.984 0.011 4.240
97 1.243 2.956 0.011 4.210
98 1.246 2.956 0.011 4.214
99 1.244 2.963 0.011 4.217
100 1.236 3.032 0.011 4.278
101 1.260 2.780 0.006 4.046
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 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.162 0.007 0.001 0.170
116 0.139 0.004 0.000 0.143
117 0.074 0.001 0.000 0.075
--------------------------------------------------
tot 108.08 239.11 16.10 363.29
total amount of memory used by VASP MPI-rank0 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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): 1068.968
User time (sec): 871.902
System time (sec): 197.066
Elapsed time (sec): 1069.238
Maximum memory used (kb): 945592.
Average memory used (kb): N/A
Minor page faults: 301370
Major page faults: 0
Voluntary context switches: 22356