./iterations/neb0_image06_iter67_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 20:57:00
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.62 45 1.63 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- 39 1.64 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 0.593 0.615- 39 1.61 99 1.63 51 1.63 94 1.65
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.660 0.654- 92 1.62 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 1.66 47 1.67
30 0.538 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68
31 0.579 0.513 0.717- 95 1.66 100 1.66 92 1.68 101 1.71 94 2.10
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 0.595- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.513- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.898 0.232 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 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 1.62 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 0.922 0.541 0.679- 29 1.66 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.202 0.557- 21 1.64 17 1.65
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.438 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.663 0.110 0.653- 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 0.980 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 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 1.00 10 1.65 31 2.10
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 0.786 0.699- 112 0.97 24 1.64
98 0.120 0.369 0.673- 113 0.98 29 1.63
99 0.169 0.651 0.628- 114 0.98 10 1.63
100 0.700 0.487 0.765- 115 0.96 31 1.66
101 0.469 0.581 0.766- 116 0.98 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 0.772 0.861 0.697- 97 0.97
113 0.148 0.273 0.674- 98 0.98
114 0.119 0.613 0.661- 99 0.98
115 0.788 0.532 0.761- 100 0.96
116 0.517 0.605 0.802- 101 0.98
117 0.378 0.644 0.711- 94 1.00
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
0.301915560 0.088667270 0.608990060
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342002770 0.345666930 0.536415780
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321957130 0.593088330 0.614666460
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342401740 0.840663770 0.539062170
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808881080 0.125033500 0.618057560
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834897360 0.353765620 0.536228120
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811838650 0.659594080 0.654072070
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836494380 0.855677420 0.545831140
0.962868930 0.389100310 0.651214570
0.537691120 0.228218320 0.652333010
0.579028770 0.513436080 0.716596520
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301549800 0.185091840 0.551532570
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.352288310 0.438268680 0.594570960
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195410760 0.406595540 0.513494580
0.263719420 0.072158670 0.356370560
0.149942870 0.071852680 0.637286930
0.010392970 0.146599630 0.336202620
0.897607540 0.231514340 0.658518130
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377250090 0.688215130 0.562254900
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374579720 0.944523420 0.591666820
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183605260 0.864626990 0.519670590
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921747380 0.540743610 0.679109240
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781517970 0.201795580 0.556561020
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.920000730 0.429329830 0.586038400
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703308810 0.437576540 0.514304200
0.755190000 0.099409530 0.359906590
0.663414240 0.110321120 0.653357730
0.504645980 0.187864810 0.338000330
0.390856620 0.152217960 0.662127050
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829275300 0.718971980 0.587585580
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.878589620 0.979516760 0.595180760
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689675410 0.907196500 0.519251920
0.772605710 0.623934630 0.359856240
0.661550710 0.590432920 0.662590470
0.516571310 0.683355240 0.334295690
0.409958040 0.600739720 0.674930740
0.547999890 0.353729520 0.696290420
0.539571330 0.275345550 0.584366090
0.837355920 0.785660700 0.699425730
0.120059210 0.369298440 0.672868720
0.168671060 0.651279100 0.628461250
0.699922180 0.487078000 0.765311570
0.469404850 0.581126530 0.766021760
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
0.611079430 0.228876830 0.561828630
0.079860010 0.015148480 0.619125990
0.771861960 0.860679430 0.696735250
0.147938820 0.272698320 0.674214170
0.119013190 0.612640030 0.660854750
0.787801930 0.531550400 0.761465280
0.516584110 0.604530180 0.801634990
0.378332560 0.644499450 0.711325840
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
0.30191556 0.08866727 0.60899006
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34200277 0.34566693 0.53641578
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32195713 0.59308833 0.61466646
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34240174 0.84066377 0.53906217
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80888108 0.12503350 0.61805756
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83489736 0.35376562 0.53622812
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81183865 0.65959408 0.65407207
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83649438 0.85567742 0.54583114
0.96286893 0.38910031 0.65121457
0.53769112 0.22821832 0.65233301
0.57902877 0.51343608 0.71659652
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30154980 0.18509184 0.55153257
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35228831 0.43826868 0.59457096
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19541076 0.40659554 0.51349458
0.26371942 0.07215867 0.35637056
0.14994287 0.07185268 0.63728693
0.01039297 0.14659963 0.33620262
0.89760754 0.23151434 0.65851813
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37725009 0.68821513 0.56225490
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37457972 0.94452342 0.59166682
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18360526 0.86462699 0.51967059
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92174738 0.54074361 0.67910924
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78151797 0.20179558 0.55656102
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.92000073 0.42932983 0.58603840
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70330881 0.43757654 0.51430420
0.75519000 0.09940953 0.35990659
0.66341424 0.11032112 0.65335773
0.50464598 0.18786481 0.33800033
0.39085662 0.15221796 0.66212705
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82927530 0.71897198 0.58758558
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87858962 0.97951676 0.59518076
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68967541 0.90719650 0.51925192
0.77260571 0.62393463 0.35985624
0.66155071 0.59043292 0.66259047
0.51657131 0.68335524 0.33429569
0.40995804 0.60073972 0.67493074
0.54799989 0.35372952 0.69629042
0.53957133 0.27534555 0.58436609
0.83735592 0.78566070 0.69942573
0.12005921 0.36929844 0.67286872
0.16867106 0.65127910 0.62846125
0.69992218 0.48707800 0.76531157
0.46940485 0.58112653 0.76602176
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
0.61107943 0.22887683 0.56182863
0.07986001 0.01514848 0.61912599
0.77186196 0.86067943 0.69673525
0.14793882 0.27269832 0.67421417
0.11901319 0.61264003 0.66085475
0.78780193 0.53155040 0.76146528
0.51658411 0.60453018 0.80163499
0.37833256 0.64449945 0.71132584
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94196183 0.86400225 14.26722425
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33258443 3.36828918 12.56697724
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13725330 5.77924248 14.40020913
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33647212 8.19169679 12.62897602
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88199609 1.21836643 14.47965474
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13550704 3.44720541 12.56258080
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91081559 6.42729579 15.32339115
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15106892 8.33799460 12.78755728
9.38250297 3.79151793 15.25644656
5.23943433 2.22383234 15.28264901
5.64224162 5.00308546 16.78819396
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93839775 1.80359412 12.92112856
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.43281002 4.27063026 13.92941819
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90414498 3.96199705 12.02998670
2.56976642 0.70313717 8.34893544
1.46109131 0.70015551 14.93015426
0.10127243 1.42851371 7.87644740
8.74657510 2.25594981 15.42755202
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67604560 6.70618846 13.17232788
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65002466 9.20373845 13.86138093
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78910841 8.42520207 12.17467629
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.98180143 5.26917877 15.90995396
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61536119 1.96636071 13.03893348
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96478151 4.18352725 13.72952010
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85326610 4.26388583 12.04895422
7.35881302 0.96867827 8.43177642
6.46452065 1.07500430 15.30665582
4.91743192 1.83061483 7.91856357
3.80863198 1.48326051 15.51210065
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08072389 7.00589304 13.76576694
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.56125841 9.54472475 13.94370439
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72041789 8.84001300 12.16486782
7.52851727 6.07981869 8.43059684
6.44636181 5.75336731 15.52295750
5.03363615 6.65883213 7.83177245
3.99476233 5.85380007 15.81206140
5.33988629 3.44685364 16.31246915
5.25775570 2.68305515 13.69034176
8.15946404 7.65572927 16.38592219
1.16989536 3.59856217 15.76375305
1.64358478 6.34627196 14.72338906
6.82026570 4.74624390 17.92947456
4.57403107 5.66268287 17.94611267
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
5.95455351 2.23024907 13.16234136
0.77818149 0.14761164 14.50468557
7.52126993 8.38673578 16.32289048
1.44156320 2.65725969 15.79527383
1.15970261 5.96976050 15.48229361
7.67659410 5.17959719 17.83936491
5.03376087 5.89073552 18.78044802
3.68659353 6.28020888 16.66471416
--------------------------------------------------------------------------------------------------------
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) : 0.4239991E+04 (-0.2386319E+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 = 46002.90695132
-Hartree energ DENC = -76109.45894594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27811944
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00520557
eigenvalues EBANDS = -1926.78995288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.99088278 eV
energy without entropy = 4239.99608835 energy(sigma->0) = 4239.99261797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4668322E+04 (-0.4571359E+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 = 46002.90695132
-Hartree energ DENC = -76109.45894594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27811944
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02553586
eigenvalues EBANDS = -6595.14266451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.33108743 eV
energy without entropy = -428.35662329 energy(sigma->0) = -428.33959938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141750E+03 (-0.5119469E+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 = 46002.90695132
-Hartree energ DENC = -76109.45894594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27811944
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11611919
eigenvalues EBANDS = -7109.40821362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.50605321 eV
energy without entropy = -942.62217240 energy(sigma->0) = -942.54475961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1225151E+02 (-0.1220577E+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 = 46002.90695132
-Hartree energ DENC = -76109.45894594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27811944
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12318192
eigenvalues EBANDS = -7121.66679032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.75756718 eV
energy without entropy = -954.88074910 energy(sigma->0) = -954.79862782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4011933E+00 (-0.4006598E+00)
number of electron 560.0000168 magnetization
augmentation part 51.8997881 magnetization
Broyden mixing:
rms(total) = 0.81173E+01 rms(broyden)= 0.81117E+01
rms(prec ) = 0.84294E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -76109.45894594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27811944
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12040881
eigenvalues EBANDS = -7122.06521046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.15876043 eV
energy without entropy = -955.27916924 energy(sigma->0) = -955.19889670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1079384E+03 (-0.4700110E+02)
number of electron 560.0000143 magnetization
augmentation part 42.2699225 magnetization
Broyden mixing:
rms(total) = 0.37540E+01 rms(broyden)= 0.37517E+01
rms(prec ) = 0.37879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77432.15994638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.05625918
PAW double counting = 45855.57480632 -45458.93987967
entropy T*S EENTRO = 0.10493853
eigenvalues EBANDS = -5751.48065143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22035114 eV
energy without entropy = -847.32528967 energy(sigma->0) = -847.25533065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5812811E+00 (-0.1479398E+01)
number of electron 560.0000139 magnetization
augmentation part 41.5843833 magnetization
Broyden mixing:
rms(total) = 0.14774E+01 rms(broyden)= 0.14772E+01
rms(prec ) = 0.15056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2381 1.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77650.16359645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.19805290
PAW double counting = 65375.75823734 -64978.82487254
entropy T*S EENTRO = 0.01765362
eigenvalues EBANDS = -5544.24866727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63907008 eV
energy without entropy = -846.65672370 energy(sigma->0) = -846.64495462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3406472E+00 (-0.1450850E+00)
number of electron 560.0000140 magnetization
augmentation part 41.7859815 magnetization
Broyden mixing:
rms(total) = 0.58260E+00 rms(broyden)= 0.58257E+00
rms(prec ) = 0.60061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
1.0995 1.0995 2.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77755.32637629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.33166523
PAW double counting = 75898.51198118 -75501.59324594
entropy T*S EENTRO = 0.01161845
eigenvalues EBANDS = -5442.85818782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29842288 eV
energy without entropy = -846.31004132 energy(sigma->0) = -846.30229569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.7067420E-01 (-0.5494001E-01)
number of electron 560.0000140 magnetization
augmentation part 41.7210040 magnetization
Broyden mixing:
rms(total) = 0.10114E+00 rms(broyden)= 0.10107E+00
rms(prec ) = 0.11290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
2.5121 1.2197 1.1001 0.9057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77879.68116039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89313463
PAW double counting = 83140.89929032 -82744.54073359
entropy T*S EENTRO = 0.01298204
eigenvalues EBANDS = -5323.43538400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22774868 eV
energy without entropy = -846.24073072 energy(sigma->0) = -846.23207602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6271051E-02 (-0.5754409E-02)
number of electron 560.0000140 magnetization
augmentation part 41.6888466 magnetization
Broyden mixing:
rms(total) = 0.70160E-01 rms(broyden)= 0.70144E-01
rms(prec ) = 0.80145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
2.5785 1.5058 0.9772 0.9772 1.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77903.50172618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49953884
PAW double counting = 82950.19791955 -82553.83805465
entropy T*S EENTRO = 0.01191168
eigenvalues EBANDS = -5300.21518917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22147763 eV
energy without entropy = -846.23338930 energy(sigma->0) = -846.22544819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6857724E-02 (-0.2034242E-02)
number of electron 560.0000140 magnetization
augmentation part 41.6927179 magnetization
Broyden mixing:
rms(total) = 0.33301E-01 rms(broyden)= 0.33287E-01
rms(prec ) = 0.44196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4322
2.5371 1.9999 1.0032 1.0032 1.0249 1.0249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77923.11078178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76043325
PAW double counting = 82651.58223456 -82255.13109721
entropy T*S EENTRO = 0.01171475
eigenvalues EBANDS = -5280.95124578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21461990 eV
energy without entropy = -846.22633465 energy(sigma->0) = -846.21852482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.3371848E-02 (-0.3839799E-03)
number of electron 560.0000140 magnetization
augmentation part 41.6903215 magnetization
Broyden mixing:
rms(total) = 0.14345E-01 rms(broyden)= 0.14340E-01
rms(prec ) = 0.26426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
2.9248 2.5252 1.1591 1.1591 0.9110 1.0094 1.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77938.43588499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87196523
PAW double counting = 82343.90374098 -81947.40075193
entropy T*S EENTRO = 0.01174580
eigenvalues EBANDS = -5265.78618546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21124805 eV
energy without entropy = -846.22299385 energy(sigma->0) = -846.21516332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6419151E-03 (-0.4592034E-03)
number of electron 560.0000140 magnetization
augmentation part 41.6929325 magnetization
Broyden mixing:
rms(total) = 0.13062E-01 rms(broyden)= 0.13056E-01
rms(prec ) = 0.18821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
2.8567 2.5566 1.4570 1.0614 1.0614 1.0674 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77959.43958614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00390314
PAW double counting = 82160.67996896 -81764.11432796
entropy T*S EENTRO = 0.01177268
eigenvalues EBANDS = -5244.97645914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21060614 eV
energy without entropy = -846.22237882 energy(sigma->0) = -846.21453037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3633208E-02 (-0.3167984E-03)
number of electron 560.0000140 magnetization
augmentation part 41.6928855 magnetization
Broyden mixing:
rms(total) = 0.77466E-02 rms(broyden)= 0.77366E-02
rms(prec ) = 0.11826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5519
3.0128 2.8366 2.1635 1.0200 1.0200 1.1116 1.1116 0.9975 0.6939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77970.23231913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02832907
PAW double counting = 82248.41904016 -81851.86191877
entropy T*S EENTRO = 0.01180488
eigenvalues EBANDS = -5234.20329789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21423935 eV
energy without entropy = -846.22604423 energy(sigma->0) = -846.21817431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4675124E-02 (-0.1025934E-03)
number of electron 560.0000139 magnetization
augmentation part 41.6904884 magnetization
Broyden mixing:
rms(total) = 0.41279E-02 rms(broyden)= 0.41232E-02
rms(prec ) = 0.60200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6949
4.8502 2.6248 2.4486 1.0462 1.0462 1.0917 1.0917 0.9583 0.9583 0.8327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77981.80751032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07185348
PAW double counting = 82296.11059324 -81899.55885441
entropy T*S EENTRO = 0.01187154
eigenvalues EBANDS = -5222.67099031
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21891447 eV
energy without entropy = -846.23078601 energy(sigma->0) = -846.22287165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2105104E-02 (-0.5372173E-04)
number of electron 560.0000139 magnetization
augmentation part 41.6904008 magnetization
Broyden mixing:
rms(total) = 0.37888E-02 rms(broyden)= 0.37872E-02
rms(prec ) = 0.46187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6139
4.8990 2.6067 2.4601 1.0855 1.0855 1.0956 1.0956 1.0069 1.0069 0.8609
0.5502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77986.99126888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08949160
PAW double counting = 82306.41623073 -81909.86271503
entropy T*S EENTRO = 0.01190605
eigenvalues EBANDS = -5217.50878634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22101958 eV
energy without entropy = -846.23292562 energy(sigma->0) = -846.22498826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1148955E-02 (-0.1002585E-04)
number of electron 560.0000139 magnetization
augmentation part 41.6907144 magnetization
Broyden mixing:
rms(total) = 0.26349E-02 rms(broyden)= 0.26344E-02
rms(prec ) = 0.33230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7571
5.7258 2.8654 2.3980 2.0423 1.0063 1.0063 1.0922 1.0922 1.0880 1.0880
0.8401 0.8401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77987.69349909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08249226
PAW double counting = 82300.03483794 -81903.48073326
entropy T*S EENTRO = 0.01189775
eigenvalues EBANDS = -5216.80128644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22216853 eV
energy without entropy = -846.23406628 energy(sigma->0) = -846.22613445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.1514649E-02 (-0.1043333E-04)
number of electron 560.0000139 magnetization
augmentation part 41.6907150 magnetization
Broyden mixing:
rms(total) = 0.11736E-02 rms(broyden)= 0.11722E-02
rms(prec ) = 0.15117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8386
7.0432 3.0752 2.4926 2.4220 1.0348 1.0348 1.0582 1.0582 1.0331 1.0331
0.8033 0.9066 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77989.34831892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07666653
PAW double counting = 82296.20030433 -81899.64660118
entropy T*S EENTRO = 0.01191206
eigenvalues EBANDS = -5215.14176832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22368318 eV
energy without entropy = -846.23559524 energy(sigma->0) = -846.22765386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.3853024E-03 (-0.4942274E-05)
number of electron 560.0000139 magnetization
augmentation part 41.6907807 magnetization
Broyden mixing:
rms(total) = 0.96024E-03 rms(broyden)= 0.95938E-03
rms(prec ) = 0.11271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8338
7.4450 3.2432 2.6529 2.4139 1.1263 1.1263 0.9899 0.9899 1.0780 1.0780
0.9847 0.9247 0.9247 0.6958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77989.74994728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07635634
PAW double counting = 82293.66154505 -81897.10732728
entropy T*S EENTRO = 0.01192046
eigenvalues EBANDS = -5214.74073808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22406848 eV
energy without entropy = -846.23598895 energy(sigma->0) = -846.22804197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1648011E-03 (-0.9036533E-06)
number of electron 560.0000139 magnetization
augmentation part 41.6907136 magnetization
Broyden mixing:
rms(total) = 0.65642E-03 rms(broyden)= 0.65624E-03
rms(prec ) = 0.76491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8062
7.4299 3.3691 2.6631 2.3578 1.3199 1.3199 1.1209 1.1209 0.9968 0.9968
0.9035 0.9035 0.9651 0.8126 0.8126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77989.85839317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07742186
PAW double counting = 82292.44131344 -81895.88666466
entropy T*S EENTRO = 0.01192540
eigenvalues EBANDS = -5214.63395846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22423328 eV
energy without entropy = -846.23615868 energy(sigma->0) = -846.22820841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8073305E-04 (-0.3312121E-06)
number of electron 560.0000139 magnetization
augmentation part 41.6907273 magnetization
Broyden mixing:
rms(total) = 0.36122E-03 rms(broyden)= 0.36110E-03
rms(prec ) = 0.45221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8943
7.7622 4.0658 2.5803 2.5803 2.0403 1.2974 1.2974 0.9885 0.9885 1.0073
1.0073 1.0562 1.0562 0.9022 0.9022 0.7765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77989.91247555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07751437
PAW double counting = 82293.09177993 -81896.53694366
entropy T*S EENTRO = 0.01192923
eigenvalues EBANDS = -5214.58024066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22431402 eV
energy without entropy = -846.23624325 energy(sigma->0) = -846.22829043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7146827E-04 (-0.4775243E-06)
number of electron 560.0000139 magnetization
augmentation part 41.6907030 magnetization
Broyden mixing:
rms(total) = 0.12278E-03 rms(broyden)= 0.12253E-03
rms(prec ) = 0.16325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9140
8.0477 4.5201 2.8318 2.5207 2.3029 1.2937 1.2937 0.9737 0.9737 1.0095
1.0095 1.0730 1.0730 1.0545 0.9132 0.8700 0.7782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77989.97823438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07818716
PAW double counting = 82292.43366815 -81895.87856652
entropy T*S EENTRO = 0.01193313
eigenvalues EBANDS = -5214.51549533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22438548 eV
energy without entropy = -846.23631862 energy(sigma->0) = -846.22836319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.6688111E-05 (-0.2515397E-06)
number of electron 560.0000139 magnetization
augmentation part 41.6907030 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.90695132
-Hartree energ DENC = -77989.99536427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07868719
PAW double counting = 82292.62236195 -81896.06726499
entropy T*S EENTRO = 0.01193374
eigenvalues EBANDS = -5214.49886810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22439217 eV
energy without entropy = -846.23632591 energy(sigma->0) = -846.22837008
--------------------------------------------------------------------------------------------------------
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 -90.1874 2 -90.2291 3 -90.0620 4 -89.9787 5 -89.9121
6 -90.1988 7 -90.2599 8 -90.0834 9 -90.1750 10 -89.9888
11 -89.9582 12 -90.2772 13 -90.1888 14 -90.1473 15 -90.3289
16 -90.2069 17 -90.9413 18 -89.9920 19 -90.2255 20 -90.1681
21 -90.2546 22 -90.1183 23 -90.1050 24 -90.4104 25 -89.9770
26 -90.4031 27 -90.1661 28 -91.1054 29 -90.5939 30 -90.3546
31 -90.1423 32 -75.4926 33 -76.1684 34 -76.1046 35 -75.9059
36 -76.5047 37 -75.9774 38 -76.0990 39 -75.7643 40 -76.0630
41 -76.0936 42 -76.0702 43 -75.5996 44 -76.0988 45 -76.1561
46 -76.1021 47 -76.4902 48 -75.5169 49 -75.8662 50 -76.0595
51 -76.0551 52 -76.4881 53 -76.0924 54 -76.1140 55 -76.0791
56 -76.0547 57 -76.1565 58 -76.0541 59 -76.2246 60 -76.0321
61 -75.9937 62 -76.3565 63 -75.5229 64 -76.3532 65 -76.0875
66 -76.6880 67 -76.5514 68 -76.2789 69 -76.0664 70 -76.3695
71 -76.0724 72 -76.1695 73 -76.0545 74 -76.3342 75 -76.1671
76 -76.4505 77 -76.1946 78 -76.0951 79 -75.5452 80 -75.9577
81 -76.0488 82 -76.3253 83 -76.5483 84 -76.0917 85 -76.1088
86 -76.6668 87 -76.0541 88 -76.3348 89 -76.0411 90 -76.2765
91 -76.0792 92 -75.7782 93 -76.0973 94 -76.5779 95 -76.0421
96 -76.2417 97 -76.0619 98 -76.1829 99 -75.9318 100 -75.1638
101 -75.8268 102 -38.9801 103 -40.7276 104 -39.0183 105 -40.7039
106 -38.9921 107 -40.7637 108 -39.0231 109 -40.7642 110 -40.2004
111 -40.1736 112 -40.3724 113 -40.0509 114 -40.0230 115 -39.6558
116 -39.8674 117 -39.9918
E-fermi : -1.8277 XC(G=0): -6.1274 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.0587 2.00000
256 -3.0403 2.00000
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258 -3.0233 2.00000
259 -3.0069 2.00000
260 -2.9822 2.00000
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262 -2.9447 2.00000
263 -2.9208 2.00000
264 -2.9059 2.00000
265 -2.8272 2.00000
266 -2.8132 2.00000
267 -2.7693 2.00000
268 -2.7600 2.00000
269 -2.7532 2.00000
270 -2.7482 2.00000
271 -2.6923 2.00000
272 -2.6292 2.00000
273 -2.6135 2.00000
274 -2.5881 2.00000
275 -2.5786 2.00000
276 -2.5543 2.00000
277 -2.5156 2.00001
278 -2.4521 2.00009
279 -2.3626 2.00102
280 -1.9983 2.00481
281 2.6882 -0.00000
282 3.0898 -0.00000
283 3.6724 0.00000
284 4.0838 0.00000
285 4.3634 0.00000
286 4.3914 0.00000
287 4.4658 0.00000
288 4.5983 0.00000
289 4.6925 0.00000
290 4.8753 0.00000
291 4.9709 0.00000
292 5.0892 0.00000
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294 5.2504 0.00000
295 5.2776 0.00000
296 5.3627 0.00000
297 5.3923 0.00000
298 5.4397 0.00000
299 5.5320 0.00000
300 5.5535 0.00000
301 5.6659 0.00000
302 5.7266 0.00000
303 5.7778 0.00000
304 5.8731 0.00000
305 5.8930 0.00000
306 5.9634 0.00000
307 6.0254 0.00000
308 6.0686 0.00000
309 6.1510 0.00000
310 6.2140 0.00000
311 6.2297 0.00000
312 6.2536 0.00000
313 6.3447 0.00000
314 6.3623 0.00000
315 6.3868 0.00000
316 6.4284 0.00000
317 6.4558 0.00000
318 6.4941 0.00000
319 6.5129 0.00000
320 6.5576 0.00000
321 6.5868 0.00000
322 6.6298 0.00000
323 6.6400 0.00000
324 6.6667 0.00000
325 6.7028 0.00000
326 6.7174 0.00000
327 6.7651 0.00000
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331 6.8711 0.00000
332 6.9060 0.00000
333 6.9248 0.00000
334 6.9744 0.00000
335 6.9981 0.00000
336 7.0139 0.00000
337 7.0712 0.00000
338 7.0997 0.00000
339 7.1273 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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3 -21.6682 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
19.196 26.787 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.787 37.384 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
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-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 14.900 -0.001 0.000
-0.002 -0.003 -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 0.009 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
0.009 -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 57484.07302 57313.32584-68794.68034 1.80178 338.65095 -126.05458
Hartree 67535.87086 67089.15535-56635.01024 33.41537 327.62039 -26.41484
E(xc) -2611.03072 -2609.55179 -2610.73600 0.78375 -0.14538 -0.32190
Local ************************117535.39778 -10.66859 -667.60068 109.37834
n-local -803.85203 -795.80924 -781.39663 -9.57221 -0.61894 -4.21580
augment 336.68978 331.72307 329.39224 -0.39442 0.16071 3.18450
Kinetic 10550.75995 10470.04771 10431.54157 -7.80468 1.78820 47.83413
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2896537 -25.6682883 -41.8944066 7.5610014 -0.1447462 3.3898536
in kB -11.7324868 -18.4873700 -30.1740960 5.4457481 -0.1042523 2.4415137
external PRESSURE = -20.1313176 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
-----------------------------------------------------------------------------------------------
0.518E+01 0.111E+02 0.736E+02 -.473E+01 -.103E+02 -.733E+02 -.451E+00 -.749E+00 -.102E+00 -.113E-03 -.100E-03 -.234E-04
0.223E+01 0.779E+01 0.231E+03 -.238E+01 -.757E+01 -.231E+03 0.729E-01 -.271E+00 -.372E+00 0.264E-05 -.460E-04 0.235E-03
0.412E+02 0.580E+02 -.455E+03 -.410E+02 -.589E+02 0.455E+03 -.151E+00 0.925E+00 -.316E+00 -.170E-04 -.165E-04 0.367E-03
0.226E+01 -.920E+01 0.508E+03 -.259E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.141E+01 -.396E-04 -.140E-03 0.317E-03
0.198E+02 -.117E+01 -.756E+02 -.169E+02 0.219E+01 0.764E+02 -.307E+01 -.624E+00 -.138E+01 -.207E-03 -.794E-04 -.199E-04
0.815E+01 0.272E+00 0.375E+03 -.796E+01 -.991E-01 -.375E+03 -.191E+00 -.157E+00 0.235E+00 -.772E-04 -.967E-04 0.530E-03
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0.248E+00 -.582E-01 0.747E+02 -.363E+00 -.127E+00 -.744E+02 0.807E-02 -.233E-01 -.280E-01 -.924E-04 0.740E-04 -.150E-04
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0.266E+02 -.618E+02 -.437E+03 -.283E+02 0.613E+02 0.437E+03 0.169E+01 0.482E+00 0.523E+00 -.127E-03 0.232E-04 0.521E-03
0.304E+01 -.144E+02 0.509E+03 -.328E+01 0.171E+02 -.511E+03 0.246E+00 -.262E+01 0.155E+01 -.185E-04 0.116E-03 0.218E-03
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0.895E+02 -.470E+02 0.891E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.146E-03 -.383E-03 0.709E-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 -.456E-04 -.152E-03 0.581E-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 -.270E-05 -.442E-04 0.491E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.308E-04 -.760E-04 0.844E-05
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.474E-05 -.175E-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 0.376E-04 0.677E-04 0.574E-04
-.314E+02 0.427E+02 -.293E+02 0.368E+02 -.462E+02 0.250E+02 -.543E+01 0.348E+01 0.437E+01 0.804E-04 -.454E-04 0.598E-04
0.468E+02 0.543E+02 -.944E+02 -.527E+02 -.590E+02 0.910E+02 0.585E+01 0.463E+01 0.337E+01 -.525E-04 0.355E-04 0.622E-04
0.508E+02 -.751E+02 -.148E+03 -.561E+02 0.814E+02 0.147E+03 0.531E+01 -.632E+01 0.313E+00 0.170E-04 -.187E-04 0.549E-04
-.248E+02 0.757E+02 -.160E+03 0.273E+02 -.834E+02 0.161E+03 -.243E+01 0.775E+01 -.375E+00 -.919E-04 0.754E-04 0.205E-03
0.303E+02 0.179E+00 -.196E+03 -.346E+02 -.315E+01 0.203E+03 0.425E+01 0.301E+01 -.633E+01 -.327E-04 -.472E-04 0.143E-03
-.883E+02 -.355E+02 -.147E+03 0.962E+02 0.393E+02 0.146E+03 -.762E+01 -.372E+01 0.577E+00 0.286E-03 0.288E-04 0.230E-04
-.203E+02 -.372E+02 -.191E+03 0.239E+02 0.388E+02 0.197E+03 -.368E+01 -.193E+01 -.697E+01 0.306E-04 -.974E-04 -.269E-04
0.520E+02 -.669E+02 -.194E+03 -.541E+02 0.698E+02 0.199E+03 0.211E+01 -.308E+01 -.642E+01 -.194E-04 -.524E-04 0.122E-03
-----------------------------------------------------------------------------------------------
-.100E+03 -.780E+02 0.627E+02 0.298E-12 0.142E-13 -.114E-12 0.101E+03 0.780E+02 -.627E+02 0.135E-02 -.306E-02 0.399E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.003697 0.096666 0.152622
3.60745 1.20693 7.19747 -0.073414 -0.055480 0.011190
2.94196 0.86400 14.26722 0.050364 0.017986 -0.022872
0.94443 3.87244 3.50819 -0.012257 -0.034203 0.058250
0.87618 3.72096 10.83849 -0.224322 0.403048 -0.610715
3.39064 3.61268 5.35788 -0.005443 0.015471 0.003084
3.33258 3.36829 12.56698 0.126201 0.090154 -0.006670
1.22142 6.14950 8.95038 -0.107935 -0.208567 0.282281
3.66488 6.08197 7.18600 -0.018503 0.004774 0.126372
3.13725 5.77924 14.40021 -0.051291 -0.002855 -0.023005
1.07195 8.73013 3.43572 0.002999 -0.002535 0.056246
0.82611 8.53496 10.86184 0.242803 -0.150285 0.018199
3.47007 8.49364 5.35472 -0.006466 -0.040935 0.000551
3.33647 8.19170 12.62898 0.088975 0.016569 -0.069017
6.05402 1.68671 9.06180 0.030971 -0.038921 -0.128407
8.43817 0.96283 7.22206 0.075137 -0.017488 -0.019384
7.88200 1.21837 14.47965 0.032646 -0.006948 -0.032118
5.77992 3.59475 3.48153 0.051572 -0.013669 0.070286
5.81259 4.13731 10.80144 -0.211564 0.833483 -0.131837
8.21829 3.38571 5.37797 0.024160 0.039971 0.001904
8.13551 3.44721 12.56258 0.039822 0.024197 -0.022574
6.12592 6.61369 9.02469 -0.058129 -0.064034 0.195604
8.50051 5.89070 7.14882 0.058895 0.032618 0.107897
7.91082 6.42730 15.32339 0.068958 0.088297 -0.017110
5.85112 8.47203 3.45956 0.038328 -0.000143 0.087041
5.71534 9.01134 10.85393 0.365684 -0.672643 0.620314
8.31669 8.28469 5.30648 -0.000762 0.006003 -0.022399
8.15107 8.33799 12.78756 0.051663 0.093710 -0.067457
9.38250 3.79152 15.25645 0.034830 -0.038752 -0.077466
5.23943 2.22383 15.28265 -0.039436 -0.144196 -0.129915
5.64224 5.00309 16.78819 -0.031120 0.009403 0.042663
0.66226 0.16681 2.42295 -0.010471 -0.010952 -0.013758
0.75887 0.29854 10.27441 -0.100689 0.010794 -0.090159
2.90234 2.36454 6.28998 0.001159 0.027859 -0.005445
2.93840 1.80359 12.92113 0.031948 0.052373 0.021368
1.46938 2.63659 2.52250 0.010056 0.028412 -0.020508
1.48663 2.71351 9.72389 -0.026920 -0.193127 -0.145328
4.03951 4.78911 6.27773 0.019773 -0.095169 -0.048137
3.43281 4.27063 13.92942 0.018947 -0.052052 0.060204
4.49760 3.02877 4.31449 0.043887 -0.020788 -0.030571
4.33448 3.67200 11.26242 -0.446478 -0.714900 1.220777
2.13493 4.26225 4.55615 -0.056489 0.022000 -0.020775
1.90414 3.96200 12.02999 -0.023792 -0.000717 0.013959
2.56977 0.70314 8.34894 0.044792 -0.006132 -0.056500
1.46109 0.70016 14.93015 0.011996 0.005082 -0.025786
0.10127 1.42851 7.87645 -0.051494 0.019384 -0.066861
8.74658 2.25595 15.42755 -0.095290 0.032678 0.045689
0.45962 5.08884 2.57202 -0.006052 0.000205 -0.005809
0.65559 5.15467 10.10537 -0.253771 0.174839 -0.458586
2.96912 7.25033 6.28584 -0.017033 0.068952 -0.049626
3.67605 6.70619 13.17233 -0.032831 0.027108 -0.008005
1.58035 7.44972 2.50044 0.007694 -0.014951 -0.017244
1.36834 7.60243 9.65692 -0.025154 0.109932 0.000828
4.07443 9.68731 6.28742 0.019909 -0.050168 -0.019051
3.65002 9.20374 13.86138 -0.030395 -0.063005 0.038185
4.60886 7.90561 4.34981 0.032875 0.003256 -0.016057
4.25067 8.49844 11.33230 0.270776 0.127843 -0.286687
2.24022 9.12930 4.50392 -0.041730 0.024577 -0.016554
1.78911 8.42520 12.17468 -0.025305 0.015232 0.013679
2.66471 5.64461 8.39878 0.069944 0.023000 -0.102662
0.24468 6.27738 7.66230 -0.025953 0.060237 -0.108087
8.98180 5.26918 15.90995 -0.046657 -0.066152 0.027604
5.40179 9.64412 2.45033 0.004740 -0.012640 -0.023448
5.57307 0.80063 10.34514 0.083175 -0.037823 0.208357
7.93010 1.91788 6.01076 -0.029167 0.042986 -0.001295
7.61536 1.96636 13.03893 -0.034133 0.048671 0.035400
6.30340 2.32626 2.53849 -0.015085 0.012883 -0.017462
6.38445 3.18246 9.61212 0.076049 -0.084634 0.143702
8.53081 4.35370 6.64493 -0.010719 -0.109029 -0.076485
8.96478 4.18353 13.72952 -0.057219 0.021563 -0.022509
9.46665 3.22759 4.35691 0.073777 -0.025791 -0.041740
9.18737 3.20005 11.41404 1.068357 -0.334202 -1.708252
6.94432 3.96806 4.55966 -0.065728 0.016244 -0.027958
6.85327 4.26389 12.04895 -0.009920 -0.010222 0.001104
7.35881 0.96868 8.43178 -0.071567 0.020494 0.036636
6.46452 1.07500 15.30666 0.049787 0.002715 0.033813
4.91743 1.83061 7.91856 0.045397 0.007758 0.040009
3.80863 1.48326 15.51210 -0.060364 0.031760 0.062033
5.36508 4.78358 2.47861 -0.008539 0.010461 -0.042536
5.69316 5.66081 10.26478 -0.206941 0.083900 -0.386770
8.01512 6.79763 5.89224 -0.032562 0.057548 -0.038423
8.08072 7.00589 13.76577 -0.043772 -0.026762 -0.119161
6.34351 7.18914 2.52059 0.008251 0.006560 -0.020705
6.28342 8.11344 9.62901 -0.013769 0.098682 -0.105747
8.63301 9.22321 6.59846 0.007928 -0.047010 -0.022312
8.56126 9.54472 13.94370 0.064404 -0.035441 -0.017252
9.56397 8.15141 4.28599 0.082443 -0.023203 -0.029303
9.09184 8.09275 11.38789 -1.005529 0.332602 2.161212
7.04670 8.88143 4.49138 -0.081975 0.045069 -0.046295
6.72042 8.84001 12.16487 -0.037561 -0.025410 -0.030918
7.52852 6.07982 8.43060 -0.002284 -0.014729 -0.052630
6.44636 5.75337 15.52296 -0.065503 0.179278 -0.076785
5.03364 6.65883 7.83177 -0.023720 0.017188 -0.092486
3.99476 5.85380 15.81206 -0.158624 0.200819 0.015468
5.33989 3.44685 16.31247 -0.073327 0.004590 -0.023720
5.25776 2.68306 13.69034 -0.039841 0.080283 -0.087632
8.15946 7.65573 16.38592 -0.018876 0.002748 0.063857
1.16990 3.59856 15.76375 -0.001798 0.029805 0.025276
1.64358 6.34627 14.72339 -0.080389 -0.007915 -0.013743
6.82027 4.74624 17.92947 0.471259 -0.126605 0.430398
4.57403 5.66268 17.94611 0.188013 0.231002 0.489299
0.96997 1.11061 2.51920 0.001747 -0.015900 -0.005233
1.91101 2.92067 1.70578 0.005907 -0.015814 0.008098
0.89969 5.98315 2.57297 0.006509 0.002013 0.000420
2.01151 7.69841 1.66639 -0.002106 -0.011626 0.025687
5.73694 0.83651 2.53741 0.004887 -0.011224 -0.020283
6.67964 2.59178 1.68331 0.002926 -0.010831 0.010210
5.73957 5.70577 2.54378 0.013838 0.012108 -0.000397
6.73312 7.44186 1.66745 0.008686 -0.018140 0.019736
5.95455 2.23025 13.16234 -0.024012 0.049839 0.038498
0.77818 0.14761 14.50469 -0.053965 -0.012897 0.000050
7.52127 8.38674 16.32289 0.063447 0.043075 0.055145
1.44156 2.65726 15.79527 0.024303 0.033701 0.006024
1.15970 5.96976 15.48229 -0.038990 0.039060 -0.012188
7.67659 5.17960 17.83936 0.303023 0.013038 -0.114134
5.03376 5.89074 18.78045 -0.077363 -0.343971 -0.332756
3.68659 6.28021 16.66471 -0.020427 -0.242968 -0.583534
-----------------------------------------------------------------------------------
total drift: 0.083275 0.052748 0.012736
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2243921717 eV
energy without entropy= -846.2363259109 energy(sigma->0) = -846.22837008
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.605 0.928 0.474 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.988 0.504 2.120
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 2.140
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 2.039
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.556 2.221
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.939 0.463 2.020
25 0.629 0.983 0.500 2.112
26 0.615 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.597 0.881 0.422 1.900
29 0.623 0.957 0.476 2.056
30 0.622 0.969 0.492 2.083
31 0.598 0.902 0.447 1.948
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 4.227
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 1.237 3.005 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
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 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
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 2.987 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 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.241 2.997 0.007 4.245
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 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.240 2.953 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.242 2.975 0.007 4.224
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 2.965 0.004 4.197
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 2.947 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 2.973 0.006 4.218
93 1.231 3.007 0.005 4.242
94 1.237 2.988 0.008 4.234
95 1.227 2.999 0.004 4.231
96 1.245 2.980 0.010 4.235
97 1.245 2.952 0.011 4.208
98 1.245 2.958 0.011 4.214
99 1.243 2.962 0.011 4.216
100 1.242 2.967 0.011 4.220
101 1.247 2.942 0.011 4.200
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 0.155
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 0.162
116 0.152 0.005 0.000 0.158
117 0.138 0.006 0.000 0.144
--------------------------------------------------
tot 108.08 239.27 16.08 363.43
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): 1065.594
User time (sec): 883.436
System time (sec): 182.158
Elapsed time (sec): 1065.658
Maximum memory used (kb): 943588.
Average memory used (kb): N/A
Minor page faults: 310716
Major page faults: 0
Voluntary context switches: 21891