./iterations/neb0_image04_iter63_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 17:38:49
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 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.345 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 57 1.62 51 1.62 55 1.63 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.656 0.650- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.509 0.696- 95 1.63 92 1.63 100 1.65 94 1.66
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.185 0.551- 3 1.64 7 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.436 0.595- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.659- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.386 0.688 0.566- 14 1.62 10 1.64
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.859 0.519- 14 1.64 12 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.539 0.680- 29 1.66 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.202 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.923 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.437 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 0.148 0.661- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.842 0.720 0.586- 28 1.64 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.980 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.675 0.574 0.648- 24 1.63 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.589 0.678- 31 1.66 10 1.67
95 0.563 0.343 0.691- 30 1.61 31 1.63
96 0.540 0.265 0.581- 110 0.98 30 1.65
97 0.830 0.778 0.698- 112 0.97 24 1.64
98 0.123 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.649 0.633- 114 0.97 10 1.63
100 0.646 0.530 0.759- 115 0.97 31 1.65
101 0.405 0.629 0.790- 116 0.97 117 0.99
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.225 0.559- 96 0.98
111 0.078 0.013 0.619- 45 0.98
112 0.770 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.130 0.610 0.664- 99 0.97
115 0.746 0.537 0.760- 100 0.97
116 0.502 0.626 0.799- 101 0.97
117 0.403 0.657 0.749- 101 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)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.300286830 0.087037790 0.608146150
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343100940 0.345106000 0.536121060
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335448110 0.590371410 0.618640880
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345552690 0.837007750 0.539381170
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812684540 0.123647440 0.617277670
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837257040 0.354172640 0.536015270
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820548170 0.656411850 0.650330810
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840616660 0.857013480 0.544813700
0.965920590 0.387862820 0.650990580
0.540482170 0.215264400 0.648713020
0.573642250 0.509338700 0.696020710
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.299678120 0.184937470 0.551290550
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356744280 0.436205310 0.594587680
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196910970 0.406906010 0.513392960
0.265553040 0.071117070 0.356231120
0.148527740 0.071164740 0.636523380
0.012226590 0.145558030 0.336063180
0.895608760 0.232258300 0.658867920
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385938200 0.688235700 0.565626880
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374818190 0.944304310 0.591086830
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186277940 0.858810210 0.519330150
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925224450 0.538718840 0.679641620
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784496280 0.201964780 0.556392100
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.922926930 0.429308890 0.585840000
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704648580 0.436645300 0.514412070
0.757023620 0.098367930 0.359767150
0.666526600 0.099857160 0.651109950
0.506479600 0.186823210 0.337860890
0.391491860 0.148232600 0.661441860
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.842318040 0.719943050 0.585537260
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884693620 0.979987150 0.594148340
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.692004080 0.907002470 0.519332870
0.774439330 0.622893030 0.359716800
0.675416540 0.574035920 0.647744860
0.518404930 0.682313640 0.334156250
0.429071160 0.588636950 0.678123260
0.562870760 0.342754290 0.691406750
0.539827360 0.265111350 0.581364620
0.829803820 0.777809860 0.698467540
0.122568480 0.365973410 0.672540610
0.182669230 0.649483860 0.633155510
0.646357840 0.530030590 0.759169550
0.404890830 0.628541210 0.789982620
0.101375550 0.112933270 0.107391510
0.197948590 0.298688750 0.072670920
0.094163750 0.612972430 0.109686470
0.208262540 0.788998900 0.070989570
0.590580280 0.084804050 0.108168820
0.687323740 0.264937060 0.071711790
0.590850590 0.584506350 0.108440830
0.692812450 0.762671120 0.071035100
0.615033220 0.225417340 0.558778920
0.078281030 0.013404430 0.618878510
0.770245780 0.857248130 0.695094110
0.149372230 0.269175970 0.674553550
0.130028600 0.610324120 0.664429780
0.746099310 0.537496410 0.759692070
0.502256340 0.626292550 0.798578900
0.403164440 0.656887550 0.749334410
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)
0.12637545 0.12891981 0.38594540
0.37204460 0.12281836 0.30708114
0.30028683 0.08703779 0.60814615
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34310094 0.34510600 0.53612106
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33544811 0.59037141 0.61864088
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34555269 0.83700775 0.53938117
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81268454 0.12364744 0.61727767
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83725704 0.35417264 0.53601527
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82054817 0.65641185 0.65033081
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84061666 0.85701348 0.54481370
0.96592059 0.38786282 0.65099058
0.54048217 0.21526440 0.64871302
0.57364225 0.50933870 0.69602071
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29967812 0.18493747 0.55129055
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35674428 0.43620531 0.59458768
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19691097 0.40690601 0.51339296
0.26555304 0.07111707 0.35623112
0.14852774 0.07116474 0.63652338
0.01222659 0.14555803 0.33606318
0.89560876 0.23225830 0.65886792
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38593820 0.68823570 0.56562688
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37481819 0.94430431 0.59108683
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18627794 0.85881021 0.51933015
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92522445 0.53871884 0.67964162
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78449628 0.20196478 0.55639210
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92292693 0.42930889 0.58584000
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70464858 0.43664530 0.51441207
0.75702362 0.09836793 0.35976715
0.66652660 0.09985716 0.65110995
0.50647960 0.18682321 0.33786089
0.39149186 0.14823260 0.66144186
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84231804 0.71994305 0.58553726
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88469362 0.97998715 0.59414834
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69200408 0.90700247 0.51933287
0.77443933 0.62289303 0.35971680
0.67541654 0.57403592 0.64774486
0.51840493 0.68231364 0.33415625
0.42907116 0.58863695 0.67812326
0.56287076 0.34275429 0.69140675
0.53982736 0.26511135 0.58136462
0.82980382 0.77780986 0.69846754
0.12256848 0.36597341 0.67254061
0.18266923 0.64948386 0.63315551
0.64635784 0.53003059 0.75916955
0.40489083 0.62854121 0.78998262
0.10137555 0.11293327 0.10739151
0.19794859 0.29868875 0.07267092
0.09416375 0.61297243 0.10968647
0.20826254 0.78899890 0.07098957
0.59058028 0.08480405 0.10816882
0.68732374 0.26493706 0.07171179
0.59085059 0.58450635 0.10844083
0.69281245 0.76267112 0.07103510
0.61503322 0.22541734 0.55877892
0.07828103 0.01340443 0.61887851
0.77024578 0.85724813 0.69509411
0.14937223 0.26917597 0.67455355
0.13002860 0.61032412 0.66442978
0.74609931 0.53749641 0.75969207
0.50225634 0.62629255 0.79857890
0.40316444 0.65688755 0.74933441
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92609096 0.84812408 14.24745340
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34328535 3.36282330 12.56007263
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26871373 5.75276794 14.49332057
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36717599 8.15607136 12.63644945
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91905822 1.20486022 14.46138372
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15850052 3.45117154 12.55759422
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99568394 6.39628712 15.23574211
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19123773 8.35101359 12.76372102
9.41223932 3.77945943 15.25119899
5.26663122 2.09760520 15.19784104
5.58975365 4.96315928 16.30615047
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.92015950 1.80208989 12.91545859
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47623042 4.25052413 13.92980990
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91876350 3.96502237 12.02760598
2.58763380 0.69298749 8.34566869
1.44730183 0.69345200 14.91226606
0.11913981 1.41836402 7.87318064
8.72709835 2.26319920 15.43574679
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76070532 6.70638890 13.25132554
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65234839 9.20160337 13.84779311
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81515186 8.36852151 12.16670057
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01568311 5.24944877 15.92242639
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64438279 1.96800945 13.03497607
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.99329534 4.18332320 13.72487205
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86632125 4.25481153 12.05148136
7.37668040 0.95852859 8.42850966
6.49484848 0.97304012 15.25399555
4.93529930 1.82046514 7.91529682
3.81482196 1.44442589 15.49604823
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.20781652 7.01535546 13.71777956
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62073774 9.54930839 13.91951718
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74310920 8.83812231 12.16676429
7.54638465 6.06966901 8.42733008
6.58147490 5.59358970 15.17515930
5.05150353 6.64868245 7.82850569
4.18100669 5.73586680 15.88685474
5.48479280 3.33990748 16.19805609
5.26025054 2.58332983 13.62002428
8.08587396 7.57922817 16.36347402
1.19434649 3.56616202 15.75606620
1.77998743 6.32877857 14.83336468
6.29831763 5.16478768 17.78558128
3.94538581 6.12470668 18.50746003
0.98783580 1.10045792 2.51593393
1.92887440 2.91051876 1.70251106
0.91756171 5.97299951 2.56969952
2.02937683 7.68825776 1.66312093
5.75480323 0.82635780 2.53414450
6.69750247 2.58163149 1.68004087
5.75743722 5.69561692 2.54051706
6.75098621 7.43171145 1.66418759
5.99308051 2.19653869 13.09089373
0.76279541 0.13061706 14.49888769
7.50552136 8.35330010 16.28444238
1.45553081 2.62293679 15.80322471
1.26704029 5.94719353 15.56604827
7.27023043 5.23753702 17.79782271
4.89414650 6.10279502 18.70885092
3.92856332 6.40092249 17.55516677
--------------------------------------------------------------------------------------------------------
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 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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 1354
Maximum index for augmentation-charges 1352 (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) : 0.4237340E+04 (-0.2386715E+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 = 46142.43095332
-Hartree energ DENC = -76246.08724592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18238194
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00069288
eigenvalues EBANDS = -1932.24561761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.33969525 eV
energy without entropy = 4237.34038813 energy(sigma->0) = 4237.33992621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666141E+04 (-0.4569623E+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 = 46142.43095332
-Hartree energ DENC = -76246.08724592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18238194
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02582566
eigenvalues EBANDS = -6598.41315730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.80132591 eV
energy without entropy = -428.82715156 energy(sigma->0) = -428.80993446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140406E+03 (-0.5117929E+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 = 46142.43095332
-Hartree energ DENC = -76246.08724592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18238194
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01188660
eigenvalues EBANDS = -7112.43985842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.84196608 eV
energy without entropy = -942.85385268 energy(sigma->0) = -942.84592828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231673E+02 (-0.1227040E+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 = 46142.43095332
-Hartree energ DENC = -76246.08724592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18238194
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01185473
eigenvalues EBANDS = -7124.75655354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.15869307 eV
energy without entropy = -955.17054780 energy(sigma->0) = -955.16264464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4058700E+00 (-0.4053312E+00)
number of electron 559.9999881 magnetization
augmentation part 51.8934800 magnetization
Broyden mixing:
rms(total) = 0.81263E+01 rms(broyden)= 0.81207E+01
rms(prec ) = 0.84379E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -76246.08724592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18238194
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01184398
eigenvalues EBANDS = -7125.16241280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56456308 eV
energy without entropy = -955.57640706 energy(sigma->0) = -955.56851108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080936E+03 (-0.4705630E+02)
number of electron 559.9999906 magnetization
augmentation part 42.2536898 magnetization
Broyden mixing:
rms(total) = 0.37633E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -77549.91847430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.10196819
PAW double counting = 45917.35942856 -45520.73174100
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.44182792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.47092633 eV
energy without entropy = -847.48252216 energy(sigma->0) = -847.47479161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4602855E+00 (-0.1442216E+01)
number of electron 559.9999907 magnetization
augmentation part 41.5734768 magnetization
Broyden mixing:
rms(total) = 0.14604E+01 rms(broyden)= 0.14602E+01
rms(prec ) = 0.14884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -77758.04466575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26014346
PAW double counting = 65594.54085146 -65197.59240067
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5576.33428950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01064083 eV
energy without entropy = -847.02223668 energy(sigma->0) = -847.01450612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3320856E+00 (-0.9564005E-01)
number of electron 559.9999907 magnetization
augmentation part 41.7842118 magnetization
Broyden mixing:
rms(total) = 0.59375E+00 rms(broyden)= 0.59374E+00
rms(prec ) = 0.61100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
1.0863 1.0863 2.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -77854.81278555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.21603674
PAW double counting = 75619.29327003 -75222.40940787
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5483.12538872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67855520 eV
energy without entropy = -846.69015105 energy(sigma->0) = -846.68242049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4630873E-01 (-0.4069979E-01)
number of electron 559.9999907 magnetization
augmentation part 41.7106069 magnetization
Broyden mixing:
rms(total) = 0.85556E-01 rms(broyden)= 0.85510E-01
rms(prec ) = 0.96193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.5207 1.0382 1.0382 1.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -77978.96093824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10956461
PAW double counting = 83468.15609998 -83071.84195759
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5364.25473541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63224647 eV
energy without entropy = -846.64384233 energy(sigma->0) = -846.63611175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5448555E-02 (-0.7373379E-02)
number of electron 559.9999907 magnetization
augmentation part 41.6665493 magnetization
Broyden mixing:
rms(total) = 0.59537E-01 rms(broyden)= 0.59507E-01
rms(prec ) = 0.67779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
2.5538 1.6523 1.0262 1.0262 0.6431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78002.56132204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67072157
PAW double counting = 83030.93246186 -82634.58176948
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5341.25750712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63769502 eV
energy without entropy = -846.64929088 energy(sigma->0) = -846.64156031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.8155095E-03 (-0.6640810E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6803763 magnetization
Broyden mixing:
rms(total) = 0.34351E-01 rms(broyden)= 0.34348E-01
rms(prec ) = 0.43207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.5062 2.2188 1.0346 1.0346 1.0131 1.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78013.07723411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77057583
PAW double counting = 82828.51861672 -82432.08745407
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5330.92110406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63687951 eV
energy without entropy = -846.64847537 energy(sigma->0) = -846.64074480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3728094E-03 (-0.7139948E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6805740 magnetization
Broyden mixing:
rms(total) = 0.11981E-01 rms(broyden)= 0.11969E-01
rms(prec ) = 0.21184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
2.9287 2.5218 1.1427 1.1427 0.9012 0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78030.39009128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91443761
PAW double counting = 82504.24165281 -82107.74471879
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5313.81825284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63725232 eV
energy without entropy = -846.64884818 energy(sigma->0) = -846.64111761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.2942955E-02 (-0.4442567E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6858747 magnetization
Broyden mixing:
rms(total) = 0.13704E-01 rms(broyden)= 0.13699E-01
rms(prec ) = 0.17911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
3.1234 2.5437 1.1358 1.1358 1.1440 1.1440 0.8929 0.8929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78043.30786132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98512948
PAW double counting = 82398.98250808 -82002.43457785
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5301.02511384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64019528 eV
energy without entropy = -846.65179114 energy(sigma->0) = -846.64406057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3990547E-02 (-0.3042005E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6857458 magnetization
Broyden mixing:
rms(total) = 0.97009E-02 rms(broyden)= 0.96924E-02
rms(prec ) = 0.12577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
3.4375 2.4684 2.0811 1.1291 1.1291 1.0327 0.9158 1.0086 1.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78050.93872243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01153987
PAW double counting = 82444.64553941 -82048.09442223
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5293.42784061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64418583 eV
energy without entropy = -846.65578168 energy(sigma->0) = -846.64805111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4608085E-02 (-0.1124994E-03)
number of electron 559.9999907 magnetization
augmentation part 41.6834369 magnetization
Broyden mixing:
rms(total) = 0.34644E-02 rms(broyden)= 0.34584E-02
rms(prec ) = 0.55171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7039
4.7729 2.7535 2.4967 1.0863 1.0863 1.0735 1.0735 0.9080 0.9080 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78059.32879689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04760561
PAW double counting = 82540.49611012 -82143.95353103
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.06990189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64879391 eV
energy without entropy = -846.66038977 energy(sigma->0) = -846.65265920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2422694E-02 (-0.4636411E-04)
number of electron 559.9999907 magnetization
augmentation part 41.6821260 magnetization
Broyden mixing:
rms(total) = 0.38114E-02 rms(broyden)= 0.38101E-02
rms(prec ) = 0.45047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
5.3297 2.8203 2.4774 1.0331 1.0331 1.0276 1.0276 1.2121 1.1088 0.8938
0.9325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78064.10163057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05459444
PAW double counting = 82564.26113850 -82167.72277292
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5280.30226623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65121660 eV
energy without entropy = -846.66281246 energy(sigma->0) = -846.65508189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1125464E-02 (-0.2273639E-04)
number of electron 559.9999907 magnetization
augmentation part 41.6821853 magnetization
Broyden mixing:
rms(total) = 0.25447E-02 rms(broyden)= 0.25428E-02
rms(prec ) = 0.30237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7096
5.6207 2.8039 2.4595 1.0072 1.0072 1.2487 1.2487 1.3082 1.0516 1.0516
0.8539 0.8539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78065.35161245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04948710
PAW double counting = 82547.59526486 -82151.05771356
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5279.04748818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65234207 eV
energy without entropy = -846.66393793 energy(sigma->0) = -846.65620735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6952151E-03 (-0.3151539E-05)
number of electron 559.9999907 magnetization
augmentation part 41.6824977 magnetization
Broyden mixing:
rms(total) = 0.13692E-02 rms(broyden)= 0.13690E-02
rms(prec ) = 0.17648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8598
6.8136 3.1660 2.5046 2.5046 0.9716 0.9716 1.1813 1.1813 0.8890 1.0282
1.0282 0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78066.01938865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04611426
PAW double counting = 82536.40741550 -82139.87018166
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5278.37671690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65303728 eV
energy without entropy = -846.66463314 energy(sigma->0) = -846.65690257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.6048266E-03 (-0.4016634E-05)
number of electron 559.9999907 magnetization
augmentation part 41.6828258 magnetization
Broyden mixing:
rms(total) = 0.73062E-03 rms(broyden)= 0.72994E-03
rms(prec ) = 0.88732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8523
7.0831 3.4090 2.5818 2.4985 0.9923 0.9923 1.2085 1.2085 1.0222 1.0222
0.8709 0.8709 1.0862 1.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78066.78897914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04339408
PAW double counting = 82529.93821346 -82133.40192683
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5277.60406385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65364211 eV
energy without entropy = -846.66523797 energy(sigma->0) = -846.65750740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1063010E-03 (-0.3083535E-05)
number of electron 559.9999907 magnetization
augmentation part 41.6825739 magnetization
Broyden mixing:
rms(total) = 0.63545E-03 rms(broyden)= 0.63433E-03
rms(prec ) = 0.71605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8160
7.3306 3.5684 2.7910 2.4819 1.2540 1.2540 0.9882 0.9882 1.1885 0.9306
0.9306 1.0537 0.9631 0.8624 0.6547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78066.94310965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04593876
PAW double counting = 82531.34409698 -82134.80789141
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5277.45250326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65374841 eV
energy without entropy = -846.66534427 energy(sigma->0) = -846.65761370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4410144E-04 (-0.3167861E-06)
number of electron 559.9999907 magnetization
augmentation part 41.6826846 magnetization
Broyden mixing:
rms(total) = 0.56986E-03 rms(broyden)= 0.56982E-03
rms(prec ) = 0.61767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8348
7.4729 3.8153 2.8122 2.4573 1.7521 0.9733 0.9733 1.2158 1.2158 0.9749
0.9749 1.0568 1.0568 0.8626 0.8717 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78066.99944807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04611755
PAW double counting = 82530.78164615 -82134.24437172
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5277.39745660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65379251 eV
energy without entropy = -846.66538837 energy(sigma->0) = -846.65765780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2367626E-04 (-0.2132553E-06)
number of electron 559.9999907 magnetization
augmentation part 41.6827270 magnetization
Broyden mixing:
rms(total) = 0.26189E-03 rms(broyden)= 0.26179E-03
rms(prec ) = 0.29453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9067
7.8933 4.6947 2.9386 2.4978 2.2392 0.9901 0.9901 1.1954 1.1954 1.0328
1.0328 1.0432 1.0432 0.8526 0.8526 0.9613 0.9613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78067.04599530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04661077
PAW double counting = 82533.20150926 -82136.66356580
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5277.35209529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65381619 eV
energy without entropy = -846.66541205 energy(sigma->0) = -846.65768147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7814400E-05 (-0.1639044E-06)
number of electron 559.9999907 magnetization
augmentation part 41.6827270 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.43095332
-Hartree energ DENC = -78067.09607574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04735773
PAW double counting = 82533.77701121 -82137.23883261
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5277.30300478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65382400 eV
energy without entropy = -846.66541986 energy(sigma->0) = -846.65768929
--------------------------------------------------------------------------------------------------------
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)
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6 -90.2220 7 -90.4238 8 -90.1811 9 -90.2428 10 -90.2314
11 -89.9286 12 -90.4520 13 -90.2102 14 -90.3519 15 -90.4574
16 -90.2850 17 -91.1890 18 -89.9675 19 -90.3967 20 -90.1934
21 -90.4750 22 -90.2423 23 -90.1732 24 -90.6796 25 -89.9491
26 -90.5860 27 -90.1883 28 -91.2241 29 -90.8089 30 -90.6161
31 -90.6270 32 -75.4437 33 -76.3483 34 -76.1539 35 -76.0411
36 -76.4542 37 -76.1270 38 -76.1447 39 -75.9060 40 -76.0614
41 -76.2434 42 -76.0702 43 -75.7570 44 -76.2014 45 -76.3421
46 -76.2048 47 -76.7652 48 -75.4692 49 -75.9871 50 -76.1042
51 -76.1826 52 -76.4257 53 -76.1917 54 -76.1619 55 -76.2107
56 -76.0507 57 -76.3263 58 -76.0517 59 -76.3621 60 -76.1211
61 -76.0725 62 -76.5706 63 -75.4735 64 -76.5117 65 -76.1360
66 -76.9376 67 -76.5065 68 -76.4300 69 -76.1184 70 -76.6086
71 -76.0725 72 -76.3701 73 -76.0566 74 -76.5456 75 -76.2757
76 -76.7816 77 -76.2924 78 -76.3761 79 -75.4944 80 -76.1083
81 -76.0903 82 -76.5687 83 -76.4922 84 -76.2450 85 -76.1629
86 -76.9331 87 -76.0497 88 -76.5422 89 -76.0404 90 -76.4851
91 -76.1800 92 -76.2408 93 -76.1896 94 -76.3359 95 -76.5561
96 -76.5173 97 -76.3806 98 -76.3648 99 -76.0302 100 -76.3150
101 -74.6996 102 -38.9306 103 -40.6625 104 -38.9654 105 -40.6222
106 -38.9443 107 -40.7100 108 -38.9702 109 -40.6945 110 -40.4629
111 -40.3358 112 -40.6511 113 -40.2394 114 -40.1176 115 -40.5336
116 -38.7757 117 -38.6018
E-fermi : -1.2566 XC(G=0): -6.1378 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.4249 1.99986
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282 3.1306 -0.00000
283 3.6250 -0.00000
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303 5.6855 0.00000
304 5.7561 0.00000
305 5.8564 0.00000
306 5.8781 0.00000
307 5.9798 0.00000
308 6.0147 0.00000
309 6.0763 0.00000
310 6.0983 0.00000
311 6.2086 0.00000
312 6.2179 0.00000
313 6.2358 0.00000
314 6.2618 0.00000
315 6.3257 0.00000
316 6.3397 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.212 26.809 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.809 37.415 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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-0.000 -0.001 -0.000 7.988 -0.000 -0.001 14.908 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.197 0.017 0.076 -0.081 -0.008 -0.034
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0.197 -0.115 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.017 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.976 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 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 57773.25802 57598.10320-69229.11884 -21.53934 395.71164 -192.30863
Hartree 67694.66226 67301.10658-56928.57439 21.33621 444.01339 -126.67362
E(xc) -2611.01145 -2609.75524 -2611.17238 0.77836 -0.20067 -0.51940
Local ************************118249.73156 19.60842 -864.22115 283.93888
n-local -800.51630 -794.29189 -782.06221 -10.51344 -4.76334 1.45942
augment 335.00312 332.10539 330.12770 -0.03661 2.05277 2.01549
Kinetic 10526.78123 10479.49007 10447.06161 -1.69168 30.53991 28.80498
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1332595 -23.4443415 -40.4097630 7.9419186 3.1325560 -3.2828929
in kB -12.3400869 -16.8855909 -29.1047938 5.7201004 2.2561973 -2.3644761
external PRESSURE = -19.4434905 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
-----------------------------------------------------------------------------------------------
0.490E+01 0.113E+02 0.737E+02 -.440E+01 -.104E+02 -.736E+02 -.470E+00 -.770E+00 -.140E-01 -.466E-04 -.982E-04 -.176E-03
0.234E+01 0.783E+01 0.232E+03 -.249E+01 -.762E+01 -.231E+03 0.800E-01 -.260E+00 -.307E+00 -.495E-05 -.636E-04 0.215E-03
0.458E+02 0.563E+02 -.456E+03 -.455E+02 -.575E+02 0.456E+03 -.343E+00 0.122E+01 0.431E-01 0.111E-04 -.164E-03 0.358E-03
0.240E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 0.518E-04 -.386E-04 0.142E-03
0.183E+02 -.108E+01 -.762E+02 -.155E+02 0.231E+01 0.768E+02 -.302E+01 -.741E+00 -.134E+01 -.130E-03 -.667E-04 -.360E-03
0.817E+01 0.286E+00 0.375E+03 -.798E+01 -.102E+00 -.376E+03 -.195E+00 -.162E+00 0.291E+00 -.421E-04 -.517E-04 0.414E-03
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0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.913E+03 0.262E+02 0.445E+01 0.204E+02 0.248E-03 -.362E-03 0.125E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.807E-07 0.490E-04 -.138E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 -.360E-05 -.564E-04 -.154E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.314E-05 -.548E-04 -.247E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.168E-04 -.642E-05 0.119E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.263E-05 0.554E-04 -.664E-04
-.333E+02 0.388E+02 -.272E+02 0.390E+02 -.418E+02 0.228E+02 -.574E+01 0.299E+01 0.439E+01 0.184E-04 -.466E-04 0.147E-04
0.448E+02 0.550E+02 -.969E+02 -.506E+02 -.596E+02 0.937E+02 0.579E+01 0.467E+01 0.324E+01 -.322E-04 -.738E-04 0.394E-04
0.464E+02 -.772E+02 -.147E+03 -.513E+02 0.839E+02 0.146E+03 0.489E+01 -.674E+01 0.420E+00 -.608E-04 -.647E-04 0.978E-04
-.240E+02 0.753E+02 -.163E+03 0.263E+02 -.830E+02 0.163E+03 -.235E+01 0.777E+01 -.509E+00 0.750E-05 -.803E-05 0.257E-03
0.346E+02 0.192E+01 -.197E+03 -.391E+02 -.504E+01 0.203E+03 0.455E+01 0.311E+01 -.623E+01 -.356E-04 -.750E-05 0.340E-03
-.919E+02 -.577E+01 -.155E+03 0.100E+03 0.648E+01 0.155E+03 -.818E+01 -.622E+00 -.412E+00 -.244E-04 0.105E-04 0.141E-03
-.626E+02 -.177E+02 -.143E+03 0.710E+02 0.174E+02 0.146E+03 -.817E+01 0.305E+00 -.195E+01 -.180E-03 0.908E-05 0.892E-04
0.248E+02 -.513E+02 -.752E+02 -.256E+02 0.534E+02 0.686E+02 0.442E+00 -.214E+01 0.739E+01 -.858E-04 0.245E-04 0.305E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.562E+02 0.955E+02 0.185E-12 -.433E-12 0.298E-11 0.134E+03 0.563E+02 -.954E+02 -.294E-03 -.326E-03 0.273E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.026127 0.106421 0.050153
3.62532 1.19678 7.19420 -0.072915 -0.051501 -0.081240
2.92609 0.84812 14.24745 -0.003506 0.006491 -0.033840
0.96230 3.86229 3.50492 -0.005611 -0.034536 -0.027155
0.89405 3.71081 10.83523 -0.161866 0.490971 -0.675978
3.40850 3.60253 5.35461 -0.014694 0.020274 -0.085044
3.34329 3.36282 12.56007 0.114790 0.051893 0.048381
1.23929 6.13935 8.94711 -0.103417 -0.188431 0.222066
3.68274 6.07182 7.18273 -0.027320 -0.001199 0.036175
3.26871 5.75277 14.49332 0.094259 -0.073608 0.081383
1.08982 8.71998 3.43246 -0.000958 -0.011692 -0.042371
0.84398 8.52481 10.85858 0.445386 -0.320153 -0.024276
3.48793 8.48349 5.35145 -0.014533 -0.033639 -0.090340
3.36718 8.15607 12.63645 0.033353 0.033144 -0.021171
6.07189 1.67656 9.05853 0.022002 -0.041455 -0.214910
8.45604 0.95268 7.21879 0.068644 -0.032057 -0.114419
7.91906 1.20486 14.46138 0.042440 -0.022925 -0.018366
5.79779 3.58460 3.47826 0.035414 -0.017777 -0.019539
5.83046 4.12716 10.79817 -0.265265 0.858031 -0.185190
8.23616 3.37556 5.37470 0.018213 0.060724 -0.089546
8.15850 3.45117 12.55759 0.024615 0.022079 0.039286
6.14379 6.60354 9.02142 -0.062152 -0.086528 0.109548
8.51838 5.88055 7.14556 0.060286 0.022665 0.023699
7.99568 6.39629 15.23574 -0.009648 -0.066496 -0.057255
5.86898 8.46188 3.45629 0.038012 -0.001713 -0.000517
5.73321 9.00119 10.85066 0.395221 -0.668169 0.625071
8.33456 8.27454 5.30321 0.004531 0.002703 -0.113848
8.19124 8.35101 12.76372 0.007607 0.119482 -0.052408
9.41224 3.77946 15.25120 0.053594 -0.053727 -0.083834
5.26663 2.09761 15.19784 -0.005729 -0.079506 -0.080633
5.58975 4.96316 16.30615 0.043804 0.018688 -0.258165
0.68013 0.15666 2.41968 -0.010277 -0.017163 0.018842
0.77674 0.28839 10.27115 -0.087785 -0.041430 0.035422
2.92021 2.35439 6.28671 0.005027 0.004655 0.038575
2.92016 1.80209 12.91546 -0.021440 0.097178 -0.017639
1.48725 2.62644 2.51923 0.005703 0.038899 0.011637
1.50449 2.70336 9.72062 -0.028996 -0.177643 -0.085169
4.05737 4.77897 6.27447 0.023970 -0.072962 -0.007900
3.47623 4.25052 13.92981 0.043601 -0.073670 0.050676
4.51547 3.01862 4.31122 0.029750 -0.022375 0.012712
4.35234 3.66185 11.25916 -0.493935 -0.693592 1.193984
2.15280 4.25210 4.55288 -0.037866 0.019823 0.020531
1.91876 3.96502 12.02761 0.001642 0.013807 0.027377
2.58763 0.69299 8.34567 0.018168 -0.005390 -0.009413
1.44730 0.69345 14.91227 -0.011160 -0.029708 -0.017743
0.11914 1.41836 7.87318 -0.029302 0.021728 -0.012543
8.72710 2.26320 15.43575 -0.041943 0.018562 0.029200
0.47749 5.07869 2.56876 -0.005410 -0.015500 0.025572
0.67346 5.14452 10.10211 -0.274824 0.155435 -0.453070
2.98699 7.24018 6.28258 -0.013474 0.049128 -0.007662
3.76071 6.70639 13.25133 -0.031563 0.058889 0.011291
1.59822 7.43957 2.49717 0.003199 0.001192 0.020855
1.38621 7.59228 9.65365 -0.056370 0.122757 -0.031863
4.09230 9.67716 6.28416 0.020007 -0.024360 0.025915
3.65235 9.20160 13.84779 -0.028989 -0.094219 -0.014105
4.62673 7.89546 4.34654 0.012649 0.004017 0.031326
4.26854 8.48829 11.32903 0.213427 -0.028383 -0.100303
2.25809 9.11915 4.50065 -0.017106 0.026403 0.032023
1.81515 8.36852 12.16670 0.017838 0.003224 0.034533
2.68258 5.63446 8.39551 0.063645 0.018850 -0.068609
0.26254 6.26723 7.65904 -0.014932 0.058554 -0.080990
9.01568 5.24945 15.92243 0.042471 -0.059317 0.060850
5.41966 9.63397 2.44706 0.011222 -0.015468 0.011990
5.59094 0.79048 10.34187 0.076731 -0.057798 0.252951
7.94797 1.90773 6.00750 -0.025352 0.021837 0.043776
7.64438 1.96801 13.03498 -0.003952 0.050601 0.001977
6.32127 2.31611 2.53522 -0.016938 0.022722 0.009775
6.40232 3.17232 9.60885 0.084990 -0.056774 0.196789
8.54868 4.34355 6.64167 -0.013430 -0.089348 -0.032943
8.99330 4.18332 13.72487 0.019935 0.005292 0.025957
9.48451 3.21744 4.35364 0.050094 -0.033666 0.002582
9.20524 3.18990 11.41077 1.089428 -0.323347 -1.745280
6.96219 3.95791 4.55639 -0.040431 0.012394 0.016222
6.86632 4.25481 12.05148 0.007560 -0.012699 -0.005545
7.37668 0.95853 8.42851 -0.089626 0.025980 0.083853
6.49485 0.97304 15.25400 0.039842 -0.066371 -0.005266
4.93530 1.82047 7.91530 0.075099 0.015384 0.090185
3.81482 1.44443 15.49605 -0.047025 0.055095 0.004759
5.38295 4.77343 2.47535 -0.004975 -0.003471 -0.005237
5.71103 5.65066 10.26152 -0.201509 0.065137 -0.343388
8.03299 6.78748 5.88898 -0.032983 0.040169 0.003613
8.20782 7.01536 13.71778 0.041170 -0.024214 -0.093784
6.36138 7.17899 2.51733 0.011620 0.019888 0.013498
6.30128 8.10329 9.62575 -0.003583 0.129135 -0.040986
8.65088 9.21306 6.59520 0.011105 -0.022037 0.023192
8.62074 9.54931 13.91952 0.066515 -0.048949 -0.034762
9.58184 8.14126 4.28272 0.060051 -0.026318 0.017493
9.10970 8.08260 11.38462 -0.703503 0.491187 1.675877
7.06457 8.87128 4.48811 -0.054993 0.041452 -0.000133
6.74311 8.83812 12.16676 -0.009653 -0.031119 -0.029747
7.54638 6.06967 8.42733 -0.025202 -0.007079 -0.002030
6.58147 5.59359 15.17516 0.196603 0.049128 -0.388110
5.05150 6.64868 7.82851 0.009264 0.023108 -0.043118
4.18101 5.73587 15.88685 0.175435 -0.086365 0.085275
5.48479 3.33991 16.19806 0.042408 -0.065139 -0.077966
5.26025 2.58333 13.62002 -0.098884 -0.021702 -0.055533
8.08587 7.57923 16.36347 -0.057361 -0.076868 0.043565
1.19435 3.56616 15.75607 0.003345 -0.020141 -0.003352
1.77999 6.32878 14.83336 0.160313 -0.019502 -0.019479
6.29832 5.16479 17.78558 -0.271763 0.319441 -0.019604
3.94539 6.12471 18.50746 -0.502659 0.425109 -0.258099
0.98784 1.10046 2.51593 0.003509 -0.014489 -0.013929
1.92887 2.91052 1.70251 0.007696 -0.014815 -0.006542
0.91756 5.97300 2.56970 0.010046 0.008898 -0.011876
2.02938 7.68826 1.66312 0.000536 -0.016624 0.004432
5.75480 0.82636 2.53414 0.003839 -0.012939 -0.028400
6.69750 2.58163 1.68004 0.000125 -0.010757 0.001068
5.75744 5.69562 2.54052 0.013214 0.015744 -0.011902
6.75099 7.43171 1.66419 0.004645 -0.020446 0.004408
5.99308 2.19654 13.09089 0.004519 -0.010863 -0.043713
0.76280 0.13062 14.49889 -0.008580 0.008096 0.009121
7.50552 8.35330 16.28444 -0.009202 0.016918 -0.031977
1.45553 2.62294 15.80322 0.013753 0.025974 0.005263
1.26704 5.94719 15.56605 0.052305 -0.017158 0.172519
7.27023 5.23754 17.79782 -0.081072 0.090725 -0.085314
4.89415 6.10280 18.70885 0.193041 -0.045092 0.212854
3.92856 6.40092 17.55517 -0.313691 -0.093697 0.784989
-----------------------------------------------------------------------------------
total drift: 0.041349 0.070590 0.055016
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6538240034 eV
energy without entropy= -846.6654198607 energy(sigma->0) = -846.65768929
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.505 2.124
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.963 0.488 2.072
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.948 0.472 2.039
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.624 0.958 0.475 2.057
30 0.629 0.983 0.500 2.111
31 0.620 0.955 0.480 2.055
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.004 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.233 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 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.986 0.006 4.227
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 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.223
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.239 2.990 0.006 4.236
93 1.231 3.007 0.005 4.242
94 1.235 2.969 0.005 4.210
95 1.233 2.998 0.005 4.237
96 1.245 2.985 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.242 2.963 0.010 4.216
100 1.241 2.960 0.010 4.211
101 1.251 2.935 0.015 4.201
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 0.147 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 0.151 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.157 0.006 0.000 0.163
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.12 239.33 16.12 363.58
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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): 1047.504
User time (sec): 851.632
System time (sec): 195.871
Elapsed time (sec): 1047.737
Maximum memory used (kb): 943300.
Average memory used (kb): N/A
Minor page faults: 296785
Major page faults: 0
Voluntary context switches: 22976