./iterations/neb0_image06_iter65_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 20:16:22
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 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.346 0.536- 43 1.64 39 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 0.593 0.615- 39 1.61 51 1.63 99 1.64 94 1.66
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 57 1.62 51 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.58 74 1.61 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.659 0.654- 92 1.62 97 1.64 82 1.67 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 1.65 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.538 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68
31 0.578 0.514 0.716- 95 1.66 100 1.66 92 1.68 101 1.71 94 2.08
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.185 0.552- 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 0.352 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 1.67
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 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.898 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 0.377 0.688 0.562- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.592- 14 1.62 3 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.921 0.541 0.679- 29 1.67 24 1.68
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 0.202 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 0.920 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 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.438 0.514- 21 1.61 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.110 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.152 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 0.588- 28 1.65 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.879 0.979 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 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.590 0.663- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.601 0.675- 117 0.99 10 1.66 31 2.08
95 0.548 0.354 0.696- 30 1.60 31 1.66
96 0.540 0.275 0.584- 110 0.98 30 1.66
97 0.837 0.785 0.699- 112 0.97 24 1.64
98 0.120 0.369 0.673- 113 0.98 29 1.63
99 0.168 0.651 0.628- 114 0.98 10 1.64
100 0.699 0.486 0.765- 115 0.96 31 1.66
101 0.470 0.583 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 0.611 0.229 0.562- 96 0.98
111 0.080 0.015 0.619- 45 0.98
112 0.771 0.860 0.697- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.119 0.613 0.661- 99 0.98
115 0.787 0.531 0.762- 100 0.96
116 0.516 0.605 0.802- 101 0.97
117 0.379 0.645 0.711- 94 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.301883030 0.088802860 0.609093240
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342114520 0.345665500 0.536241320
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322165150 0.592989110 0.614608010
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342320160 0.840774200 0.539065450
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808906110 0.124953560 0.618018690
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834809250 0.353689370 0.536197310
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811928520 0.659351300 0.653972820
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836378710 0.855507800 0.545810830
0.962843720 0.389079680 0.651218080
0.537761100 0.228062530 0.652318440
0.578451710 0.513637060 0.716487000
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301549360 0.185292380 0.551668660
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.352490550 0.438248820 0.594427010
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195427230 0.406748850 0.513523290
0.263719420 0.072158670 0.356370560
0.149982380 0.071997480 0.637400290
0.010392970 0.146599630 0.336202620
0.897705530 0.231267090 0.658505410
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377367190 0.688273290 0.562307330
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374818850 0.944593190 0.591605660
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183644870 0.864543510 0.519657560
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921447120 0.540667780 0.679132970
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781651740 0.201592920 0.556494130
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.920082210 0.429191340 0.585971330
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703164510 0.437557080 0.514258780
0.755190000 0.099409530 0.359906590
0.663532580 0.110379710 0.653289850
0.504645980 0.187864810 0.338000330
0.391154030 0.151955730 0.662146380
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829248370 0.718932510 0.587581270
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.878804670 0.979358380 0.595141060
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689602240 0.907248570 0.519207200
0.772605710 0.623934630 0.359856240
0.661874450 0.589858240 0.662544970
0.516571310 0.683355240 0.334295690
0.410156310 0.600897750 0.675421830
0.548103820 0.353544100 0.696272950
0.539961180 0.275130710 0.584403150
0.836979550 0.785437990 0.699432860
0.120061040 0.369044930 0.672867610
0.168198720 0.651271860 0.628348100
0.699244290 0.486451700 0.765173370
0.469993910 0.582500020 0.766046000
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
0.611223250 0.228724120 0.561757750
0.080170530 0.015149290 0.619082170
0.771378880 0.860361340 0.696559450
0.147901170 0.272387440 0.674219060
0.118558490 0.612678260 0.660822200
0.786781170 0.531429350 0.762074590
0.515543350 0.604683030 0.801817770
0.378961390 0.644752340 0.711477440
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
0.30188303 0.08880286 0.60909324
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34211452 0.34566550 0.53624132
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32216515 0.59298911 0.61460801
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34232016 0.84077420 0.53906545
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80890611 0.12495356 0.61801869
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83480925 0.35368937 0.53619731
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81192852 0.65935130 0.65397282
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83637871 0.85550780 0.54581083
0.96284372 0.38907968 0.65121808
0.53776110 0.22806253 0.65231844
0.57845171 0.51363706 0.71648700
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30154936 0.18529238 0.55166866
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35249055 0.43824882 0.59442701
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19542723 0.40674885 0.51352329
0.26371942 0.07215867 0.35637056
0.14998238 0.07199748 0.63740029
0.01039297 0.14659963 0.33620262
0.89770553 0.23126709 0.65850541
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37736719 0.68827329 0.56230733
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37481885 0.94459319 0.59160566
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18364487 0.86454351 0.51965756
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92144712 0.54066778 0.67913297
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78165174 0.20159292 0.55649413
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.92008221 0.42919134 0.58597133
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70316451 0.43755708 0.51425878
0.75519000 0.09940953 0.35990659
0.66353258 0.11037971 0.65328985
0.50464598 0.18786481 0.33800033
0.39115403 0.15195573 0.66214638
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82924837 0.71893251 0.58758127
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87880467 0.97935838 0.59514106
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68960224 0.90724857 0.51920720
0.77260571 0.62393463 0.35985624
0.66187445 0.58985824 0.66254497
0.51657131 0.68335524 0.33429569
0.41015631 0.60089775 0.67542183
0.54810382 0.35354410 0.69627295
0.53996118 0.27513071 0.58440315
0.83697955 0.78543799 0.69943286
0.12006104 0.36904493 0.67286761
0.16819872 0.65127186 0.62834810
0.69924429 0.48645170 0.76517337
0.46999391 0.58250002 0.76604600
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
0.61122325 0.22872412 0.56175775
0.08017053 0.01514929 0.61908217
0.77137888 0.86036134 0.69655945
0.14790117 0.27238744 0.67421906
0.11855849 0.61267826 0.66082220
0.78678117 0.53142935 0.76207459
0.51554335 0.60468303 0.80181777
0.37896139 0.64475234 0.71147744
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94164485 0.86532348 14.26964152
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33367336 3.36827524 12.56289005
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13928031 5.77827564 14.39883978
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33567718 8.19277285 12.62905286
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88223999 1.21758747 14.47874410
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13464847 3.44646240 12.56185900
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91169132 6.42493006 15.32106596
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.14994179 8.33634177 12.78708147
9.38225732 3.79131691 15.25652879
5.24011624 2.22231427 15.28230767
5.63661857 5.00504388 16.78562816
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93839346 1.80554824 12.92431683
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.43478072 4.27043674 13.92604577
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90430547 3.96349095 12.03065931
2.56976642 0.70313717 8.34893544
1.46147631 0.70156648 14.93281003
0.10127243 1.42851371 7.87644740
8.74752995 2.25354053 15.42725402
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67718666 6.70675519 13.17355619
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65235482 9.20441831 13.85994809
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78949438 8.42438862 12.17437103
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97887560 5.26843986 15.91050990
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61666468 1.96438592 13.03736640
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96557548 4.18217776 13.72794881
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85186000 4.26369621 12.04789014
7.35881302 0.96867827 8.43177642
6.46567379 1.07557522 15.30506555
4.91743192 1.83061483 7.91856357
3.81153004 1.48070526 15.51255350
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08046148 7.00550844 13.76566597
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.56335392 9.54318145 13.94277431
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71970490 8.84052039 12.16382014
7.52851727 6.07981869 8.43059684
6.44951644 5.74776745 15.52189154
5.03363615 6.65883213 7.83177245
3.99669433 5.85533996 15.82356650
5.34089902 3.44504684 16.31205987
5.26155453 2.68096168 13.69120999
8.15579657 7.65355911 16.38608923
1.16991319 3.59609189 15.76372705
1.63898215 6.34620141 14.72073822
6.81366012 4.74014103 17.92623686
4.57977106 5.67606659 17.94668055
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
5.95595494 2.22876102 13.16068080
0.78120730 0.14761953 14.50365897
7.51656265 8.38363621 16.31877190
1.44119633 2.65423038 15.79538839
1.15527187 5.97013302 15.48153104
7.66664749 5.17841764 17.85363963
5.02361938 5.89222494 18.78473013
3.69272105 6.28267312 16.66826579
--------------------------------------------------------------------------------------------------------
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 426128. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12062. 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) : 0.4240144E+04 (-0.2386343E+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 = 46003.85118724
-Hartree energ DENC = -76109.94639423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29851344
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00537424
eigenvalues EBANDS = -1927.11395572
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.14389289 eV
energy without entropy = 4240.14926713 energy(sigma->0) = 4240.14568430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4667256E+04 (-0.4569706E+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 = 46003.85118724
-Hartree energ DENC = -76109.94639423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29851344
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02712905
eigenvalues EBANDS = -6594.40291997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.11256806 eV
energy without entropy = -427.13969712 energy(sigma->0) = -427.12161108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5153335E+03 (-0.5130862E+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 = 46003.85118724
-Hartree energ DENC = -76109.94639423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29851344
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10121328
eigenvalues EBANDS = -7109.81047380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.44603767 eV
energy without entropy = -942.54725095 energy(sigma->0) = -942.47977543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233174E+02 (-0.1228549E+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 = 46003.85118724
-Hartree energ DENC = -76109.94639423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29851344
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10793587
eigenvalues EBANDS = -7122.14893141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.77777269 eV
energy without entropy = -954.88570856 energy(sigma->0) = -954.81375131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4045938E+00 (-0.4040568E+00)
number of electron 560.0000183 magnetization
augmentation part 51.9055138 magnetization
Broyden mixing:
rms(total) = 0.81167E+01 rms(broyden)= 0.81111E+01
rms(prec ) = 0.84288E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -76109.94639423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29851344
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10500679
eigenvalues EBANDS = -7122.55059611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18236647 eV
energy without entropy = -955.28737326 energy(sigma->0) = -955.21736873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080105E+03 (-0.4700622E+02)
number of electron 560.0000155 magnetization
augmentation part 42.2755942 magnetization
Broyden mixing:
rms(total) = 0.37529E+01 rms(broyden)= 0.37506E+01
rms(prec ) = 0.37869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77431.49572019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09036283
PAW double counting = 45852.47381191 -45455.84338594
entropy T*S EENTRO = 0.11241589
eigenvalues EBANDS = -5753.07768419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17184146 eV
energy without entropy = -847.28425734 energy(sigma->0) = -847.20931342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5518323E+00 (-0.1497759E+01)
number of electron 560.0000151 magnetization
augmentation part 41.5876784 magnetization
Broyden mixing:
rms(total) = 0.14756E+01 rms(broyden)= 0.14754E+01
rms(prec ) = 0.15038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2448 1.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77649.87946311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.24256121
PAW double counting = 65376.00650297 -64979.08256607
entropy T*S EENTRO = 0.01210399
eigenvalues EBANDS = -5545.48750633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62000912 eV
energy without entropy = -846.63211311 energy(sigma->0) = -846.62404378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3406092E+00 (-0.1378579E+00)
number of electron 560.0000152 magnetization
augmentation part 41.7891961 magnetization
Broyden mixing:
rms(total) = 0.58457E+00 rms(broyden)= 0.58454E+00
rms(prec ) = 0.60258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
1.0968 1.0968 2.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77753.83337246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.36134281
PAW double counting = 75838.36442389 -75441.45175360
entropy T*S EENTRO = 0.01160051
eigenvalues EBANDS = -5445.29999931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27939993 eV
energy without entropy = -846.29100044 energy(sigma->0) = -846.28326677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6933120E-01 (-0.5564725E-01)
number of electron 560.0000152 magnetization
augmentation part 41.7281224 magnetization
Broyden mixing:
rms(total) = 0.10162E+00 rms(broyden)= 0.10154E+00
rms(prec ) = 0.11346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
2.5057 1.1996 1.1105 0.8995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77878.17319519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91093596
PAW double counting = 83122.16267311 -82725.80746610
entropy T*S EENTRO = 0.01179450
eigenvalues EBANDS = -5325.88316925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21006873 eV
energy without entropy = -846.22186324 energy(sigma->0) = -846.21400023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.6151992E-02 (-0.6233351E-02)
number of electron 560.0000152 magnetization
augmentation part 41.6945084 magnetization
Broyden mixing:
rms(total) = 0.70724E-01 rms(broyden)= 0.70708E-01
rms(prec ) = 0.80742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
2.5736 1.4807 0.9670 0.9670 1.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77901.87112004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52052910
PAW double counting = 82932.43933594 -82536.08911074
entropy T*S EENTRO = 0.01162958
eigenvalues EBANDS = -5302.78353882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20391674 eV
energy without entropy = -846.21554632 energy(sigma->0) = -846.20779327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6604772E-02 (-0.1994176E-02)
number of electron 560.0000152 magnetization
augmentation part 41.6971132 magnetization
Broyden mixing:
rms(total) = 0.34613E-01 rms(broyden)= 0.34600E-01
rms(prec ) = 0.45429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
2.5326 2.0137 1.0024 1.0024 1.0144 1.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77921.46172240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79351770
PAW double counting = 82653.35972158 -82256.92270414
entropy T*S EENTRO = 0.01161309
eigenvalues EBANDS = -5283.54609603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19731197 eV
energy without entropy = -846.20892506 energy(sigma->0) = -846.20118300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.3602699E-02 (-0.3802350E-03)
number of electron 560.0000151 magnetization
augmentation part 41.6947500 magnetization
Broyden mixing:
rms(total) = 0.14245E-01 rms(broyden)= 0.14240E-01
rms(prec ) = 0.26467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
2.9038 2.5108 1.1590 1.1590 0.9195 0.9976 0.9976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77937.54000157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91314983
PAW double counting = 82326.41855543 -81929.92641713
entropy T*S EENTRO = 0.01162037
eigenvalues EBANDS = -5267.63897443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19370927 eV
energy without entropy = -846.20532964 energy(sigma->0) = -846.19758273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.7156115E-03 (-0.4774084E-03)
number of electron 560.0000151 magnetization
augmentation part 41.6976593 magnetization
Broyden mixing:
rms(total) = 0.12795E-01 rms(broyden)= 0.12788E-01
rms(prec ) = 0.18771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
2.8322 2.5646 1.4899 1.0600 1.0600 1.0490 0.9629 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77958.36405394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04275426
PAW double counting = 82148.34323141 -81751.78976918
entropy T*S EENTRO = 0.01162822
eigenvalues EBANDS = -5247.00514266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19299366 eV
energy without entropy = -846.20462188 energy(sigma->0) = -846.19686973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4014522E-02 (-0.3304000E-03)
number of electron 560.0000151 magnetization
augmentation part 41.6972079 magnetization
Broyden mixing:
rms(total) = 0.72626E-02 rms(broyden)= 0.72515E-02
rms(prec ) = 0.11196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
3.2524 2.7415 2.1751 1.0055 1.0055 1.1243 1.1243 1.0100 0.7444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77970.68391038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07116153
PAW double counting = 82234.25759264 -81837.71271494
entropy T*S EENTRO = 0.01163607
eigenvalues EBANDS = -5234.70913133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19700818 eV
energy without entropy = -846.20864425 energy(sigma->0) = -846.20088687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4390513E-02 (-0.1017622E-03)
number of electron 560.0000151 magnetization
augmentation part 41.6950805 magnetization
Broyden mixing:
rms(total) = 0.42928E-02 rms(broyden)= 0.42885E-02
rms(prec ) = 0.60414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
4.7108 2.6319 2.4289 1.0681 1.0681 1.0018 1.0018 1.0565 1.0565 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77981.75366044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11497138
PAW double counting = 82271.43612169 -81874.89454201
entropy T*S EENTRO = 0.01165024
eigenvalues EBANDS = -5223.68429778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20139869 eV
energy without entropy = -846.21304893 energy(sigma->0) = -846.20528211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2031056E-02 (-0.4070560E-04)
number of electron 560.0000151 magnetization
augmentation part 41.6954025 magnetization
Broyden mixing:
rms(total) = 0.37690E-02 rms(broyden)= 0.37676E-02
rms(prec ) = 0.46029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
4.8386 2.6453 2.4356 1.1993 1.1993 1.0174 1.0174 1.0956 1.0956 0.9044
0.6487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77986.30730072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12684028
PAW double counting = 82284.63349398 -81888.09028727
entropy T*S EENTRO = 0.01165662
eigenvalues EBANDS = -5219.14619087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20342975 eV
energy without entropy = -846.21508637 energy(sigma->0) = -846.20731529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1445101E-02 (-0.7633177E-05)
number of electron 560.0000151 magnetization
augmentation part 41.6952936 magnetization
Broyden mixing:
rms(total) = 0.21274E-02 rms(broyden)= 0.21269E-02
rms(prec ) = 0.27937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
6.2028 2.9131 2.4185 2.1697 1.0141 1.0141 1.1317 1.1317 1.0654 1.0654
0.8321 0.8321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77987.38431727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12175667
PAW double counting = 82280.67613954 -81884.13328033
entropy T*S EENTRO = 0.01165438
eigenvalues EBANDS = -5218.06518606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20487485 eV
energy without entropy = -846.21652923 energy(sigma->0) = -846.20875964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.1267499E-02 (-0.8854044E-05)
number of electron 560.0000151 magnetization
augmentation part 41.6953464 magnetization
Broyden mixing:
rms(total) = 0.11465E-02 rms(broyden)= 0.11453E-02
rms(prec ) = 0.14462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8431
6.9256 2.9369 2.5735 2.3312 1.1520 1.1520 0.9911 0.9911 1.1025 1.0096
1.0096 0.8927 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77988.94035370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11837271
PAW double counting = 82278.23812312 -81881.69491752
entropy T*S EENTRO = 0.01165728
eigenvalues EBANDS = -5216.50738248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20614235 eV
energy without entropy = -846.21779963 energy(sigma->0) = -846.21002811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.3348091E-03 (-0.4577661E-05)
number of electron 560.0000151 magnetization
augmentation part 41.6952279 magnetization
Broyden mixing:
rms(total) = 0.86115E-03 rms(broyden)= 0.86013E-03
rms(prec ) = 0.10279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8237
7.2317 3.1627 2.7067 2.3782 1.1881 1.1881 1.1260 1.1260 0.9957 0.9957
0.9936 0.8763 0.8763 0.6865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77989.18830536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11925875
PAW double counting = 82276.32734558 -81879.78368281
entropy T*S EENTRO = 0.01165924
eigenvalues EBANDS = -5216.26111079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20647716 eV
energy without entropy = -846.21813640 energy(sigma->0) = -846.21036357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1556584E-03 (-0.4970155E-06)
number of electron 560.0000151 magnetization
augmentation part 41.6953254 magnetization
Broyden mixing:
rms(total) = 0.66783E-03 rms(broyden)= 0.66777E-03
rms(prec ) = 0.77194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8379
7.4739 3.4024 2.6417 2.3276 1.4192 1.4192 0.9626 0.9626 1.1219 1.1219
1.0152 1.0152 1.0172 0.8340 0.8340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77989.28787293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11839800
PAW double counting = 82275.13835195 -81878.59407298
entropy T*S EENTRO = 0.01165955
eigenvalues EBANDS = -5216.16145463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20663282 eV
energy without entropy = -846.21829237 energy(sigma->0) = -846.21051933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1030507E-03 (-0.4886579E-06)
number of electron 560.0000151 magnetization
augmentation part 41.6953668 magnetization
Broyden mixing:
rms(total) = 0.26300E-03 rms(broyden)= 0.26278E-03
rms(prec ) = 0.34125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9037
7.7920 4.0980 2.6545 2.5050 2.2425 1.0073 1.0073 1.2052 1.1577 1.1577
1.0333 1.0333 0.9509 0.8934 0.8934 0.8283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77989.35749424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11830277
PAW double counting = 82275.28662978 -81878.74216809
entropy T*S EENTRO = 0.01166011
eigenvalues EBANDS = -5216.09202444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20673587 eV
energy without entropy = -846.21839597 energy(sigma->0) = -846.21062257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4525229E-04 (-0.3370925E-06)
number of electron 560.0000151 magnetization
augmentation part 41.6953517 magnetization
Broyden mixing:
rms(total) = 0.13147E-03 rms(broyden)= 0.13126E-03
rms(prec ) = 0.16531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9374
8.0943 4.5780 2.7844 2.5709 2.1719 1.3007 1.3007 0.9882 0.9882 1.2521
1.1327 1.1327 1.0258 1.0258 0.8694 0.8694 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77989.39297598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11891078
PAW double counting = 82274.55648862 -81878.01187272
entropy T*S EENTRO = 0.01166033
eigenvalues EBANDS = -5216.05735038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20678112 eV
energy without entropy = -846.21844145 energy(sigma->0) = -846.21066789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7108465E-05 (-0.1617833E-06)
number of electron 560.0000151 magnetization
augmentation part 41.6953517 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.85118724
-Hartree energ DENC = -77989.40298830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11911644
PAW double counting = 82274.60382976 -81878.05922207
entropy T*S EENTRO = 0.01166029
eigenvalues EBANDS = -5216.04754258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20678823 eV
energy without entropy = -846.21844852 energy(sigma->0) = -846.21067499
--------------------------------------------------------------------------------------------------------
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 -90.1966 2 -90.2360 3 -90.0689 4 -89.9824 5 -89.9226
6 -90.2041 7 -90.2696 8 -90.0908 9 -90.1815 10 -90.0364
11 -89.9618 12 -90.2864 13 -90.1939 14 -90.1545 15 -90.3363
16 -90.2134 17 -90.9290 18 -89.9957 19 -90.2378 20 -90.1732
21 -90.2612 22 -90.1254 23 -90.1113 24 -90.3905 25 -89.9806
26 -90.4049 27 -90.1710 28 -91.1073 29 -90.5937 30 -90.3355
31 -90.1199 32 -75.4956 33 -76.1773 34 -76.1108 35 -75.9131
36 -76.5077 37 -75.9896 38 -76.1050 39 -75.7809 40 -76.0675
41 -76.1247 42 -76.0747 43 -75.6098 44 -76.1069 45 -76.1681
46 -76.1098 47 -76.4733 48 -75.5202 49 -75.8743 50 -76.0654
51 -76.0747 52 -76.4911 53 -76.0997 54 -76.1199 55 -76.0774
56 -76.0591 57 -76.1578 58 -76.0585 59 -76.2388 60 -76.0399
61 -76.0005 62 -76.3469 63 -75.5259 64 -76.3594 65 -76.0932
66 -76.6847 67 -76.5542 68 -76.2885 69 -76.0723 70 -76.3665
71 -76.0768 72 -76.1741 73 -76.0589 74 -76.3481 75 -76.1739
76 -76.4388 77 -76.2021 78 -76.0993 79 -75.5482 80 -75.9674
81 -76.0544 82 -76.3332 83 -76.5511 84 -76.0968 85 -76.1146
86 -76.6535 87 -76.0584 88 -76.3378 89 -76.0455 90 -76.2834
91 -76.0861 92 -75.7467 93 -76.1040 94 -76.6040 95 -76.0134
96 -76.2316 97 -76.0375 98 -76.1760 99 -75.9262 100 -75.1083
101 -75.8020 102 -38.9831 103 -40.7301 104 -39.0213 105 -40.7064
106 -38.9949 107 -40.7660 108 -39.0260 109 -40.7665 110 -40.2037
111 -40.1745 112 -40.3465 113 -40.0414 114 -40.0000 115 -39.6426
116 -39.9243 117 -40.0725
E-fermi : -1.7661 XC(G=0): -6.1274 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7664 2.00000
3 -21.6809 2.00000
4 -21.5725 2.00000
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160 -5.2788 2.00000
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162 -5.2185 2.00000
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202 -4.2460 2.00000
203 -4.2322 2.00000
204 -4.2052 2.00000
205 -4.2011 2.00000
206 -4.1753 2.00000
207 -4.1639 2.00000
208 -4.1449 2.00000
209 -4.1173 2.00000
210 -4.0901 2.00000
211 -4.0839 2.00000
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213 -3.9963 2.00000
214 -3.9754 2.00000
215 -3.9566 2.00000
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231 -3.5988 2.00000
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242 -3.3505 2.00000
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247 -3.2249 2.00000
248 -3.2159 2.00000
249 -3.1941 2.00000
250 -3.1689 2.00000
251 -3.1465 2.00000
252 -3.1324 2.00000
253 -3.1287 2.00000
254 -3.0783 2.00000
255 -3.0628 2.00000
256 -3.0391 2.00000
257 -3.0340 2.00000
258 -3.0271 2.00000
259 -3.0063 2.00000
260 -2.9855 2.00000
261 -2.9616 2.00000
262 -2.9488 2.00000
263 -2.9218 2.00000
264 -2.9123 2.00000
265 -2.8317 2.00000
266 -2.8177 2.00000
267 -2.7690 2.00000
268 -2.7603 2.00000
269 -2.7528 2.00000
270 -2.7378 2.00000
271 -2.6938 2.00000
272 -2.6258 2.00000
273 -2.6115 2.00000
274 -2.5929 2.00000
275 -2.5617 2.00000
276 -2.5525 2.00000
277 -2.5203 2.00000
278 -2.4559 2.00001
279 -2.3696 2.00017
280 -1.9368 2.00494
281 2.6953 -0.00000
282 3.0880 -0.00000
283 3.6736 0.00000
284 4.0959 0.00000
285 4.3622 0.00000
286 4.3901 0.00000
287 4.4669 0.00000
288 4.6042 0.00000
289 4.7000 0.00000
290 4.8765 0.00000
291 4.9742 0.00000
292 5.0882 0.00000
293 5.1715 0.00000
294 5.2469 0.00000
295 5.2751 0.00000
296 5.3611 0.00000
297 5.3887 0.00000
298 5.4424 0.00000
299 5.5322 0.00000
300 5.5585 0.00000
301 5.6696 0.00000
302 5.7309 0.00000
303 5.7749 0.00000
304 5.8817 0.00000
305 5.8939 0.00000
306 5.9650 0.00000
307 6.0236 0.00000
308 6.0714 0.00000
309 6.1508 0.00000
310 6.2100 0.00000
311 6.2297 0.00000
312 6.2538 0.00000
313 6.3440 0.00000
314 6.3589 0.00000
315 6.3838 0.00000
316 6.4260 0.00000
317 6.4519 0.00000
318 6.4918 0.00000
319 6.5101 0.00000
320 6.5621 0.00000
321 6.5855 0.00000
322 6.6275 0.00000
323 6.6375 0.00000
324 6.6680 0.00000
325 6.7021 0.00000
326 6.7171 0.00000
327 6.7638 0.00000
328 6.7977 0.00000
329 6.8181 0.00000
330 6.8462 0.00000
331 6.8717 0.00000
332 6.9033 0.00000
333 6.9245 0.00000
334 6.9719 0.00000
335 6.9951 0.00000
336 7.0099 0.00000
337 7.0695 0.00000
338 7.1000 0.00000
339 7.1248 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1424 2.00000
2 -21.7594 2.00000
3 -21.6750 2.00000
4 -21.6069 2.00000
5 -21.5318 2.00000
6 -21.5143 2.00000
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10 -21.3187 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
19.197 26.788 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.788 37.386 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.984 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.901 -0.001 0.000
-0.002 -0.002 -0.000 7.984 -0.000 -0.001 14.900 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.900
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.010 0.075 -0.081 -0.006 -0.033
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0.199 -0.117 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.005 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57480.14452 57313.89654-68790.37826 -1.18257 340.26142 -127.45644
Hartree 67531.79611 67088.85543-56631.22220 32.04349 329.58455 -27.92564
E(xc) -2611.07629 -2609.57934 -2610.75955 0.77595 -0.13716 -0.30892
Local ************************117528.15360 -6.49716 -671.12136 112.64523
n-local -804.10508 -796.11703 -781.77867 -9.58871 -0.78364 -4.32185
augment 336.76066 331.76336 329.40443 -0.37171 0.16338 3.16327
Kinetic 10551.41490 10470.12660 10431.39485 -7.41182 1.83651 47.56374
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2348160 -25.8450447 -41.5886219 7.7674679 -0.1962944 3.3593842
in kB -11.6929904 -18.6146773 -29.9538571 5.5944538 -0.1413794 2.4195684
external PRESSURE = -20.0871749 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.515E+01 0.111E+02 0.736E+02 -.471E+01 -.103E+02 -.733E+02 -.452E+00 -.745E+00 -.996E-01 -.103E-03 -.108E-03 -.401E-05
0.225E+01 0.779E+01 0.231E+03 -.239E+01 -.758E+01 -.231E+03 0.727E-01 -.271E+00 -.370E+00 -.507E-05 -.454E-04 0.175E-03
0.415E+02 0.585E+02 -.455E+03 -.413E+02 -.593E+02 0.455E+03 -.106E+00 0.786E+00 -.417E+00 -.708E-04 -.155E-04 0.346E-03
0.226E+01 -.920E+01 0.508E+03 -.259E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.141E+01 0.119E-04 -.158E-03 0.330E-03
0.196E+02 -.106E+01 -.758E+02 -.168E+02 0.210E+01 0.765E+02 -.303E+01 -.631E+00 -.135E+01 -.182E-03 -.820E-04 -.134E-04
0.815E+01 0.273E+00 0.375E+03 -.797E+01 -.996E-01 -.375E+03 -.191E+00 -.157E+00 0.237E+00 -.855E-04 -.858E-04 0.370E-03
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0.895E+02 -.470E+02 0.892E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.212E-03 -.186E-03 0.649E-03
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0.688E+02 -.476E+02 0.909E+03 -.902E+02 0.409E+02 -.933E+03 0.214E+02 0.663E+01 0.247E+02 -.270E-04 0.243E-04 0.520E-03
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-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.945E-05 -.403E-05 0.518E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.294E-04 -.744E-04 0.159E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.946E-05 -.265E-04 0.113E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.420E-04 0.642E-04 0.502E-04
-.312E+02 0.427E+02 -.290E+02 0.366E+02 -.462E+02 0.247E+02 -.543E+01 0.349E+01 0.440E+01 0.743E-04 -.456E-04 0.363E-04
0.466E+02 0.544E+02 -.941E+02 -.525E+02 -.590E+02 0.907E+02 0.581E+01 0.463E+01 0.339E+01 -.148E-04 0.704E-04 0.773E-04
0.509E+02 -.750E+02 -.147E+03 -.561E+02 0.814E+02 0.147E+03 0.531E+01 -.630E+01 0.347E+00 0.438E-04 -.267E-04 0.463E-04
-.248E+02 0.755E+02 -.160E+03 0.273E+02 -.832E+02 0.161E+03 -.242E+01 0.773E+01 -.376E+00 -.702E-04 0.515E-04 0.174E-03
0.300E+02 0.942E-01 -.196E+03 -.342E+02 -.303E+01 0.202E+03 0.422E+01 0.299E+01 -.631E+01 -.329E-04 -.452E-04 0.120E-03
-.885E+02 -.362E+02 -.148E+03 0.966E+02 0.400E+02 0.147E+03 -.767E+01 -.380E+01 0.430E+00 0.255E-04 -.115E-03 0.714E-04
-.197E+02 -.364E+02 -.192E+03 0.235E+02 0.380E+02 0.199E+03 -.366E+01 -.190E+01 -.723E+01 0.560E-04 -.933E-04 0.247E-04
0.525E+02 -.676E+02 -.194E+03 -.548E+02 0.707E+02 0.200E+03 0.216E+01 -.320E+01 -.659E+01 -.316E-04 -.428E-04 0.787E-04
-----------------------------------------------------------------------------------------------
-.993E+02 -.776E+02 0.618E+02 0.104E-11 0.469E-12 0.139E-11 0.994E+02 0.776E+02 -.618E+02 0.132E-02 -.298E-02 0.321E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.005380 0.092214 0.148545
3.60745 1.20693 7.19747 -0.072882 -0.056088 0.007885
2.94164 0.86532 14.26964 0.108497 -0.044565 -0.067012
0.94443 3.87244 3.50819 -0.012298 -0.034249 0.055653
0.87618 3.72096 10.83849 -0.225490 0.411084 -0.592456
3.39064 3.61268 5.35788 -0.005441 0.015636 0.000177
3.33367 3.36828 12.56289 0.069775 0.086468 0.088784
1.22142 6.14950 8.95038 -0.109056 -0.207120 0.280780
3.66488 6.08197 7.18600 -0.017954 0.005448 0.123618
3.13928 5.77828 14.39884 -0.121598 0.050566 0.210782
1.07195 8.73013 3.43572 0.002980 -0.002559 0.053643
0.82611 8.53496 10.86184 0.230824 -0.154422 0.016932
3.47007 8.49364 5.35472 -0.006479 -0.041063 -0.002055
3.33568 8.19277 12.62905 0.140210 -0.005048 -0.068445
6.05402 1.68671 9.06180 0.032033 -0.043749 -0.129859
8.43817 0.96283 7.22206 0.073913 -0.018251 -0.021616
7.88224 1.21759 14.47874 0.071166 -0.033194 -0.032545
5.77992 3.59475 3.48153 0.051773 -0.013767 0.067554
5.81259 4.13731 10.80144 -0.215457 0.837323 -0.175070
8.21829 3.38571 5.37797 0.024086 0.040222 -0.000661
8.13465 3.44646 12.56186 0.037366 0.019504 -0.009645
6.12592 6.61369 9.02469 -0.057700 -0.059248 0.193040
8.50051 5.89070 7.14882 0.058540 0.032565 0.105851
7.91169 6.42493 15.32107 0.009403 0.115939 0.063454
5.85112 8.47203 3.45956 0.038440 -0.000165 0.084356
5.71534 9.01134 10.85393 0.346932 -0.671902 0.605123
8.31669 8.28469 5.30648 -0.000842 0.006181 -0.024814
8.14994 8.33634 12.78708 0.069602 0.139068 -0.064820
9.38226 3.79132 15.25653 0.021316 -0.069086 -0.077240
5.24012 2.22231 15.28231 0.009860 -0.107798 -0.105707
5.63662 5.00504 16.78563 0.037375 -0.002662 0.072516
0.66226 0.16681 2.42295 -0.010374 -0.011291 -0.012688
0.75887 0.29854 10.27441 -0.098180 0.010759 -0.087999
2.90234 2.36454 6.28998 0.001145 0.027142 -0.003835
2.93839 1.80555 12.92432 0.030693 0.053781 -0.005173
1.46938 2.63659 2.52250 0.009967 0.028744 -0.019457
1.48663 2.71351 9.72389 -0.022635 -0.190493 -0.139891
4.03951 4.78911 6.27773 0.019722 -0.094749 -0.046747
3.43478 4.27044 13.92605 0.038757 -0.008444 0.112840
4.49760 3.02877 4.31449 0.043119 -0.020830 -0.029056
4.33448 3.67200 11.26242 -0.418438 -0.711892 1.166996
2.13493 4.26225 4.55615 -0.055732 0.021839 -0.019306
1.90431 3.96349 12.03066 -0.040487 -0.013774 -0.022830
2.56977 0.70314 8.34894 0.043929 -0.005372 -0.054642
1.46148 0.70157 14.93281 -0.004129 -0.023262 -0.043296
0.10127 1.42851 7.87645 -0.049650 0.020027 -0.064642
8.74753 2.25354 15.42725 -0.082978 0.072442 0.033601
0.45962 5.08884 2.57202 -0.005883 -0.000115 -0.004743
0.65559 5.15467 10.10537 -0.253070 0.174269 -0.459778
2.96912 7.25033 6.28584 -0.017018 0.068185 -0.048280
3.67719 6.70676 13.17356 -0.027145 0.055448 -0.018377
1.58035 7.44972 2.50044 0.007624 -0.014569 -0.016311
1.36834 7.60243 9.65692 -0.024511 0.110233 0.000834
4.07443 9.68731 6.28742 0.019787 -0.049299 -0.017574
3.65235 9.20442 13.85995 -0.079882 0.002988 0.071911
4.60886 7.90561 4.34981 0.032158 0.003217 -0.014622
4.25067 8.49844 11.33230 0.261151 0.121496 -0.286817
2.24022 9.12930 4.50392 -0.041020 0.024480 -0.015118
1.78949 8.42439 12.17437 -0.051783 0.021316 0.010155
2.66471 5.64461 8.39878 0.069827 0.022191 -0.101200
0.24468 6.27738 7.66230 -0.025243 0.060067 -0.107084
8.97888 5.26844 15.91051 0.035611 -0.124038 0.009819
5.40179 9.64412 2.45033 0.004771 -0.012998 -0.022311
5.57307 0.80063 10.34514 0.081416 -0.032167 0.204839
7.93010 1.91788 6.01076 -0.028927 0.042426 -0.000041
7.61666 1.96439 13.03737 -0.033835 0.067496 0.018298
6.30340 2.32626 2.53849 -0.015228 0.013275 -0.016368
6.38445 3.18246 9.61212 0.071481 -0.083851 0.145174
8.53081 4.35370 6.64493 -0.010586 -0.108597 -0.075311
8.96558 4.18218 13.72795 -0.058082 0.025695 0.012082
9.46665 3.22759 4.35691 0.073179 -0.025960 -0.040389
9.18737 3.20005 11.41404 1.074037 -0.331728 -1.724781
6.94432 3.96806 4.55966 -0.065038 0.016142 -0.026536
6.85186 4.26370 12.04789 0.039565 -0.025459 0.046047
7.35881 0.96868 8.43178 -0.071856 0.021250 0.037211
6.46567 1.07558 15.30507 0.046618 -0.035029 0.052857
4.91743 1.83061 7.91856 0.045304 0.008542 0.041032
3.81153 1.48071 15.51255 -0.095740 0.027131 0.083576
5.36508 4.78358 2.47861 -0.008531 0.010089 -0.041414
5.69316 5.66081 10.26478 -0.212373 0.080233 -0.385433
8.01512 6.79763 5.89224 -0.032407 0.056920 -0.037164
8.08046 7.00551 13.76567 -0.042872 -0.033612 -0.154421
6.34351 7.18914 2.52059 0.008133 0.006900 -0.019649
6.28342 8.11344 9.62901 -0.013736 0.095475 -0.109284
8.63301 9.22321 6.59846 0.008165 -0.046236 -0.021095
8.56335 9.54318 13.94277 0.037424 -0.022105 -0.020969
9.56397 8.15141 4.28599 0.081832 -0.023369 -0.027992
9.09184 8.09275 11.38789 -1.005466 0.325989 2.154885
7.04670 8.88143 4.49138 -0.081280 0.044989 -0.044936
6.71970 8.84052 12.16382 -0.004844 -0.040679 0.000558
7.52852 6.07982 8.43060 -0.002993 -0.015304 -0.051370
6.44952 5.74777 15.52189 -0.109153 0.201332 -0.119595
5.03364 6.65883 7.83177 -0.023804 0.016399 -0.091788
3.99669 5.85534 15.82357 -0.185497 0.012117 -0.562163
5.34090 3.44505 16.31206 -0.112570 0.034696 -0.023376
5.26155 2.68096 13.69121 -0.086364 0.114819 -0.121456
8.15580 7.65356 16.38609 -0.025202 0.001466 0.039279
1.16991 3.59609 15.76373 -0.003857 0.032928 0.021969
1.63898 6.34620 14.72074 0.084360 -0.085390 0.000531
6.81366 4.74014 17.92624 0.407529 -0.204538 0.461153
4.57977 5.67607 17.94668 -0.010989 0.158031 0.286717
0.96997 1.11061 2.51920 0.001743 -0.015899 -0.005506
1.91101 2.92067 1.70578 0.005886 -0.015926 0.007709
0.89969 5.98315 2.57297 0.006535 0.002084 0.000165
2.01151 7.69841 1.66639 -0.002143 -0.011683 0.025328
5.73694 0.83651 2.53741 0.004915 -0.011198 -0.020573
6.67964 2.59178 1.68331 0.002924 -0.010950 0.009759
5.73957 5.70577 2.54378 0.013883 0.012194 -0.000656
6.73312 7.44186 1.66745 0.008679 -0.018196 0.019308
5.95595 2.22876 13.16068 -0.009741 0.033723 0.044002
0.78121 0.14762 14.50366 -0.054503 0.001628 0.018157
7.51656 8.38364 16.31877 0.072583 0.037947 0.059144
1.44120 2.65423 15.79539 0.007145 0.053267 0.004677
1.15527 5.97013 15.48153 -0.003099 0.053366 -0.047980
7.66665 5.17842 17.85364 0.381369 0.072091 -0.132227
5.02362 5.89222 18.78473 0.099689 -0.285085 -0.091859
3.69272 6.28267 16.66827 -0.147297 -0.102461 -0.331252
-----------------------------------------------------------------------------------
total drift: 0.082475 0.057112 0.010721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2067882275 eV
energy without entropy= -846.2184485203 energy(sigma->0) = -846.21067499
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.929 0.475 2.010
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.980 0.497 2.105
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
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 0.619 0.948 0.473 2.040
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.029 0.555 2.220
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.940 0.465 2.023
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.981 0.518 2.116
28 0.597 0.881 0.422 1.900
29 0.623 0.956 0.474 2.052
30 0.623 0.970 0.493 2.086
31 0.597 0.901 0.448 1.946
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.977 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.004 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.240 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 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 2.991 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
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 1.243 2.988 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 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.239 2.954 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.976 0.007 4.226
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 2.966 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.949 0.005 4.193
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.007 0.005 4.244
92 1.238 2.975 0.006 4.219
93 1.231 3.007 0.005 4.242
94 1.237 2.989 0.009 4.234
95 1.227 2.999 0.004 4.230
96 1.245 2.981 0.010 4.236
97 1.245 2.951 0.011 4.207
98 1.245 2.957 0.011 4.213
99 1.244 2.959 0.010 4.213
100 1.242 2.970 0.011 4.222
101 1.246 2.948 0.011 4.205
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.156 0.006 0.000 0.163
116 0.154 0.006 0.000 0.160
117 0.140 0.006 0.000 0.146
--------------------------------------------------
tot 108.08 239.27 16.07 363.43
total amount of memory used by VASP MPI-rank0 426128. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12062. 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): 1070.759
User time (sec): 884.700
System time (sec): 186.060
Elapsed time (sec): 1070.752
Maximum memory used (kb): 944940.
Average memory used (kb): N/A
Minor page faults: 310819
Major page faults: 0
Voluntary context switches: 22068