iterations/neb0_image04_iter60_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 16:21:03
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 0.301 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 1.65 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 1.66
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 55 1.62 51 1.63 59 1.63
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 0.812 0.123 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 0.657 0.650- 92 1.62 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 0.840 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 1.67 47 1.68
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.573 0.509 0.696- 95 1.63 92 1.64 94 1.65 100 1.67
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 0.552- 3 1.64 7 1.65
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 1.68
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 1.63 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 1.62
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 1.63 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 1.67 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 0.785 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 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.662- 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 0.575 0.648- 24 1.62 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.588 0.678- 31 1.65 10 1.66
95 0.561 0.342 0.692- 30 1.61 31 1.63
96 0.541 0.266 0.582- 110 0.98 30 1.65
97 0.830 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.182 0.649 0.633- 114 0.98 10 1.63
100 0.647 0.526 0.760- 115 0.98 31 1.67
101 0.406 0.633 0.789- 117 0.98 116 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 0.226 0.559- 96 0.98
111 0.079 0.014 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 0.128 0.611 0.664- 99 0.98
115 0.747 0.537 0.760- 100 0.98
116 0.504 0.623 0.799- 101 0.99
117 0.406 0.655 0.748- 101 0.98
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
0.300625730 0.087062320 0.608285230
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343415630 0.345274760 0.535993320
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335451290 0.589915830 0.618729040
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345637430 0.837325500 0.539355610
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812468390 0.123466380 0.617207040
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837103680 0.353907020 0.535953570
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820557280 0.656919230 0.650429710
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840362230 0.856983550 0.544780690
0.965807990 0.387902110 0.650873510
0.540292780 0.214868290 0.648701940
0.572961370 0.508930270 0.696216540
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.300344420 0.185471570 0.551509030
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357158090 0.435868380 0.594593080
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196873280 0.406954550 0.513454900
0.265553040 0.071117070 0.356231120
0.148720640 0.071474470 0.636665200
0.012226590 0.145558030 0.336063180
0.895695410 0.232046130 0.658853510
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.386121710 0.688460570 0.565796670
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375100530 0.944243510 0.591102170
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186390800 0.859282870 0.519357550
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924896040 0.538819140 0.679606390
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784511340 0.201768170 0.556266690
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.922507030 0.429153170 0.585799690
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704578250 0.436530260 0.514377850
0.757023620 0.098367930 0.359767150
0.666541350 0.100466190 0.651203750
0.506479600 0.186823210 0.337860890
0.391792010 0.147720890 0.661592320
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.841530840 0.719873760 0.585507700
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884815300 0.979683680 0.594128030
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691912260 0.907053940 0.519276240
0.774439330 0.622893030 0.359716800
0.675390710 0.575379700 0.648115950
0.518404930 0.682313640 0.334156250
0.429000630 0.587876880 0.678186730
0.561350430 0.342224270 0.691608680
0.540519790 0.265986230 0.581672180
0.830005170 0.778232720 0.698572970
0.122355070 0.365814040 0.672610990
0.182415770 0.649369940 0.632860420
0.646859080 0.526476930 0.759914740
0.406171370 0.632691740 0.788781300
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
0.615159610 0.225687280 0.558948300
0.078786190 0.013588490 0.618873690
0.769902070 0.857318540 0.695115230
0.149259510 0.269053720 0.674555920
0.127890780 0.610612480 0.663918150
0.746854120 0.536610410 0.760294400
0.504255010 0.623324660 0.799066390
0.405927910 0.654655620 0.747817470
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
0.30062573 0.08706232 0.60828523
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34341563 0.34527476 0.53599332
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33545129 0.58991583 0.61872904
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34563743 0.83732550 0.53935561
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81246839 0.12346638 0.61720704
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83710368 0.35390702 0.53595357
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82055728 0.65691923 0.65042971
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84036223 0.85698355 0.54478069
0.96580799 0.38790211 0.65087351
0.54029278 0.21486829 0.64870194
0.57296137 0.50893027 0.69621654
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30034442 0.18547157 0.55150903
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35715809 0.43586838 0.59459308
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19687328 0.40695455 0.51345490
0.26555304 0.07111707 0.35623112
0.14872064 0.07147447 0.63666520
0.01222659 0.14555803 0.33606318
0.89569541 0.23204613 0.65885351
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38612171 0.68846057 0.56579667
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37510053 0.94424351 0.59110217
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18639080 0.85928287 0.51935755
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92489604 0.53881914 0.67960639
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78451134 0.20176817 0.55626669
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92250703 0.42915317 0.58579969
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70457825 0.43653026 0.51437785
0.75702362 0.09836793 0.35976715
0.66654135 0.10046619 0.65120375
0.50647960 0.18682321 0.33786089
0.39179201 0.14772089 0.66159232
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84153084 0.71987376 0.58550770
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88481530 0.97968368 0.59412803
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69191226 0.90705394 0.51927624
0.77443933 0.62289303 0.35971680
0.67539071 0.57537970 0.64811595
0.51840493 0.68231364 0.33415625
0.42900063 0.58787688 0.67818673
0.56135043 0.34222427 0.69160868
0.54051979 0.26598623 0.58167218
0.83000517 0.77823272 0.69857297
0.12235507 0.36581404 0.67261099
0.18241577 0.64936994 0.63286042
0.64685908 0.52647693 0.75991474
0.40617137 0.63269174 0.78878130
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
0.61515961 0.22568728 0.55894830
0.07878619 0.01358849 0.61887369
0.76990207 0.85731854 0.69511523
0.14925951 0.26905372 0.67455592
0.12789078 0.61061248 0.66391815
0.74685412 0.53661041 0.76029440
0.50425501 0.62332466 0.79906639
0.40592791 0.65465562 0.74781747
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92939331 0.84836311 14.25071172
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34635179 3.36446775 12.55707998
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26874471 5.74832862 14.49538596
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36800172 8.15916762 12.63585064
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91695198 1.20309592 14.45972903
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15700613 3.44858325 12.55614873
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99577271 6.40123119 15.23805911
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18875849 8.35072195 12.76294768
9.41114211 3.77984229 15.24845631
5.26478574 2.09374538 15.19758147
5.58311894 4.95917941 16.31073831
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.92665214 1.80729433 12.92057707
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48026272 4.24724097 13.92993641
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91839624 3.96549536 12.02905709
2.58763380 0.69298749 8.34566869
1.44918151 0.69647011 14.91558857
0.11913981 1.41836402 7.87318064
8.72794270 2.26113175 15.43540920
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76249350 6.70858010 13.25530333
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65509960 9.20101092 13.84815249
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81625160 8.37312726 12.16734249
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01248298 5.25042612 15.92160103
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64452954 1.96609361 13.03203801
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98920370 4.18180582 13.72392768
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86563593 4.25369054 12.05067967
7.37668040 0.95852859 8.42850966
6.49499221 0.97897470 15.25619307
4.93529930 1.82046514 7.91529682
3.81774672 1.43943962 15.49957316
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.20014579 7.01468028 13.71708703
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62192342 9.54635128 13.91904137
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74221447 8.83862385 12.16543758
7.54638465 6.06966901 8.42733008
6.58122320 5.60668392 15.18385308
5.05150353 6.64868245 7.82850569
4.18031942 5.72846044 15.88834169
5.46997822 3.33474280 16.20278684
5.26699780 2.59185494 13.62722970
8.08783598 7.58334866 16.36594400
1.19226696 3.56460907 15.75771504
1.77751764 6.32766849 14.82645140
6.30320187 5.13015968 17.80303936
3.95786380 6.16515078 18.47931589
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
5.99431209 2.19916908 13.09486191
0.76771785 0.13241059 14.49877477
7.50217214 8.35398620 16.28493717
1.45443243 2.62174554 15.80328024
1.24620869 5.95000340 15.55406196
7.27758554 5.22890355 17.81193391
4.91362218 6.07387495 18.72027168
3.95549145 6.37917385 17.51962839
--------------------------------------------------------------------------------------------------------
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 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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) : 0.4237064E+04 (-0.2386651E+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 = 46124.23551099
-Hartree energ DENC = -76228.85025550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16333594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00545815
eigenvalues EBANDS = -1931.55039497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.06357101 eV
energy without entropy = 4237.05811286 energy(sigma->0) = 4237.06175163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665722E+04 (-0.4569367E+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 = 46124.23551099
-Hartree energ DENC = -76228.85025550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16333594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02429762
eigenvalues EBANDS = -6597.29099637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.65819091 eV
energy without entropy = -428.68248854 energy(sigma->0) = -428.66629012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140879E+03 (-0.5118397E+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 = 46124.23551099
-Hartree energ DENC = -76228.85025550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16333594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01171298
eigenvalues EBANDS = -7111.36632476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.74610396 eV
energy without entropy = -942.75781693 energy(sigma->0) = -942.75000828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1232423E+02 (-0.1227779E+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 = 46124.23551099
-Hartree energ DENC = -76228.85025550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16333594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01169658
eigenvalues EBANDS = -7123.69053446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.07033004 eV
energy without entropy = -955.08202663 energy(sigma->0) = -955.07422891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4064058E+00 (-0.4058592E+00)
number of electron 559.9999831 magnetization
augmentation part 51.8903431 magnetization
Broyden mixing:
rms(total) = 0.81255E+01 rms(broyden)= 0.81198E+01
rms(prec ) = 0.84370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -76228.85025550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16333594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01169197
eigenvalues EBANDS = -7124.09693565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.47673585 eV
energy without entropy = -955.48842782 energy(sigma->0) = -955.48063317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080737E+03 (-0.4705176E+02)
number of electron 559.9999861 magnetization
augmentation part 42.2494778 magnetization
Broyden mixing:
rms(total) = 0.37623E+01 rms(broyden)= 0.37600E+01
rms(prec ) = 0.37949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -77531.79197269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.06856331
PAW double counting = 45914.61769627 -45517.98638647
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.27521022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.40303199 eV
energy without entropy = -847.41462782 energy(sigma->0) = -847.40689726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4571527E+00 (-0.1442079E+01)
number of electron 559.9999862 magnetization
augmentation part 41.5702167 magnetization
Broyden mixing:
rms(total) = 0.14603E+01 rms(broyden)= 0.14601E+01
rms(prec ) = 0.14882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.2786 1.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -77739.13040383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.21046012
PAW double counting = 65583.83783844 -65186.88236983
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5576.94568203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94587928 eV
energy without entropy = -846.95747515 energy(sigma->0) = -846.94974457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3306966E+00 (-0.9569642E-01)
number of electron 559.9999862 magnetization
augmentation part 41.7809920 magnetization
Broyden mixing:
rms(total) = 0.59363E+00 rms(broyden)= 0.59361E+00
rms(prec ) = 0.61085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0860 1.0860 2.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -77835.32766207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16530060
PAW double counting = 75611.02996406 -75214.13819958
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5484.30886354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61518269 eV
energy without entropy = -846.62677856 energy(sigma->0) = -846.61904798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4541190E-01 (-0.4063072E-01)
number of electron 559.9999862 magnetization
augmentation part 41.7073729 magnetization
Broyden mixing:
rms(total) = 0.85595E-01 rms(broyden)= 0.85549E-01
rms(prec ) = 0.96190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.5215 1.0376 1.0376 1.4086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -77958.59169630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04525434
PAW double counting = 83453.65725097 -83057.33521502
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5366.30964263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56977079 eV
energy without entropy = -846.58136666 energy(sigma->0) = -846.57363608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5765238E-02 (-0.7363139E-02)
number of electron 559.9999862 magnetization
augmentation part 41.6634877 magnetization
Broyden mixing:
rms(total) = 0.59889E-01 rms(broyden)= 0.59859E-01
rms(prec ) = 0.68063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
2.5540 1.6397 1.0244 1.0244 0.6439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -77982.03354307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61146745
PAW double counting = 83026.72208495 -82630.36390708
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5343.47591613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57553602 eV
energy without entropy = -846.58713190 energy(sigma->0) = -846.57940132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6760826E-03 (-0.6546616E-03)
number of electron 559.9999862 magnetization
augmentation part 41.6771819 magnetization
Broyden mixing:
rms(total) = 0.34756E-01 rms(broyden)= 0.34753E-01
rms(prec ) = 0.43542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.5054 2.2203 1.0348 1.0348 1.0144 1.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -77992.27002011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70843298
PAW double counting = 82825.96890969 -82429.53148321
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5333.41497714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57485994 eV
energy without entropy = -846.58645581 energy(sigma->0) = -846.57872523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.5766601E-03 (-0.7262497E-03)
number of electron 559.9999862 magnetization
augmentation part 41.6773752 magnetization
Broyden mixing:
rms(total) = 0.12027E-01 rms(broyden)= 0.12014E-01
rms(prec ) = 0.21189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
2.9182 2.5224 1.1402 1.1402 0.9015 0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -78009.52682089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85365076
PAW double counting = 82494.54409499 -82098.03992176
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5316.37071756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57543660 eV
energy without entropy = -846.58703248 energy(sigma->0) = -846.57930189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3013562E-02 (-0.4433140E-03)
number of electron 559.9999862 magnetization
augmentation part 41.6826598 magnetization
Broyden mixing:
rms(total) = 0.13764E-01 rms(broyden)= 0.13758E-01
rms(prec ) = 0.17992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
3.1161 2.5436 1.1248 1.1248 1.1422 1.1422 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -78022.10995140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92293672
PAW double counting = 82389.72428774 -81993.16985116
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5303.91014992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57845016 eV
energy without entropy = -846.59004604 energy(sigma->0) = -846.58231545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3973431E-02 (-0.2991316E-03)
number of electron 559.9999862 magnetization
augmentation part 41.6825289 magnetization
Broyden mixing:
rms(total) = 0.97804E-02 rms(broyden)= 0.97720E-02
rms(prec ) = 0.12685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
3.4150 2.4665 2.0850 1.1203 1.1203 1.0239 0.9287 1.0036 1.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -78029.60859169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94951062
PAW double counting = 82432.93284362 -82036.37493998
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.44552401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58242359 eV
energy without entropy = -846.59401947 energy(sigma->0) = -846.58628889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4678776E-02 (-0.1106551E-03)
number of electron 559.9999862 magnetization
augmentation part 41.6803370 magnetization
Broyden mixing:
rms(total) = 0.34224E-02 rms(broyden)= 0.34165E-02
rms(prec ) = 0.55230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
4.7603 2.7529 2.5011 1.0836 1.0836 1.0729 1.0729 0.9056 0.9056 0.8741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -78037.95304936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98442939
PAW double counting = 82530.37051584 -82133.82100475
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.13227135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58710237 eV
energy without entropy = -846.59869824 energy(sigma->0) = -846.59096766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2505336E-02 (-0.4894460E-04)
number of electron 559.9999862 magnetization
augmentation part 41.6789403 magnetization
Broyden mixing:
rms(total) = 0.38267E-02 rms(broyden)= 0.38252E-02
rms(prec ) = 0.45128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
5.3244 2.8157 2.4775 1.0269 1.0269 1.0223 1.0223 1.1795 1.1266 0.8984
0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -78042.82224508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99255175
PAW double counting = 82554.88427772 -82158.33920106
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5283.26926889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58960771 eV
energy without entropy = -846.60120358 energy(sigma->0) = -846.59347300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1104026E-02 (-0.2211309E-04)
number of electron 559.9999862 magnetization
augmentation part 41.6789098 magnetization
Broyden mixing:
rms(total) = 0.25348E-02 rms(broyden)= 0.25330E-02
rms(prec ) = 0.30137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7035
5.5960 2.7927 2.4652 1.2636 1.2636 1.0059 1.0059 1.2447 1.0498 1.0498
0.8524 0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -78044.05233378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98770267
PAW double counting = 82537.59860842 -82141.05435731
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5282.03460959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59071173 eV
energy without entropy = -846.60230761 energy(sigma->0) = -846.59457702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6812294E-03 (-0.3170258E-05)
number of electron 559.9999862 magnetization
augmentation part 41.6792661 magnetization
Broyden mixing:
rms(total) = 0.13389E-02 rms(broyden)= 0.13386E-02
rms(prec ) = 0.17454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
6.8204 3.1422 2.5098 2.4835 0.9720 0.9720 1.1770 1.1770 0.8947 1.0019
1.0019 0.9923 0.9923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -78044.70418207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98407750
PAW double counting = 82526.67842511 -82130.13428880
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5281.37970254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59139296 eV
energy without entropy = -846.60298884 energy(sigma->0) = -846.59525825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.6141403E-03 (-0.3943329E-05)
number of electron 559.9999862 magnetization
augmentation part 41.6795954 magnetization
Broyden mixing:
rms(total) = 0.71851E-03 rms(broyden)= 0.71783E-03
rms(prec ) = 0.87987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8461
7.0421 3.3812 2.5642 2.4947 0.9898 0.9898 1.2055 1.2055 1.0267 1.0267
0.8726 0.8726 1.0873 1.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -78045.48232157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98104241
PAW double counting = 82519.97177920 -82123.42860547
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.59817953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59200710 eV
energy without entropy = -846.60360298 energy(sigma->0) = -846.59587239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1055610E-03 (-0.2987948E-05)
number of electron 559.9999862 magnetization
augmentation part 41.6793681 magnetization
Broyden mixing:
rms(total) = 0.60394E-03 rms(broyden)= 0.60284E-03
rms(prec ) = 0.68889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8076
7.2766 3.5286 2.7761 2.4800 1.2495 1.2495 0.9880 0.9880 1.1731 0.9288
0.9288 1.0560 0.9565 0.8722 0.6621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -78045.63505908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98354442
PAW double counting = 82521.31930022 -82124.77626176
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.44791431
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59211266 eV
energy without entropy = -846.60370854 energy(sigma->0) = -846.59597795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4546552E-04 (-0.3067356E-06)
number of electron 559.9999862 magnetization
augmentation part 41.6794659 magnetization
Broyden mixing:
rms(total) = 0.54365E-03 rms(broyden)= 0.54361E-03
rms(prec ) = 0.59352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8288
7.4302 3.7794 2.7995 2.4582 1.7078 0.9722 0.9722 1.2244 1.2244 0.9837
0.9837 1.0589 1.0589 0.8641 0.8714 0.8714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -78045.69476855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98378833
PAW double counting = 82520.65190539 -82124.10785911
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.38950203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59215813 eV
energy without entropy = -846.60375400 energy(sigma->0) = -846.59602342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2596378E-04 (-0.2145219E-06)
number of electron 559.9999862 magnetization
augmentation part 41.6794991 magnetization
Broyden mixing:
rms(total) = 0.24080E-03 rms(broyden)= 0.24070E-03
rms(prec ) = 0.27537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9057
7.9283 4.6742 2.9332 2.4981 2.2176 0.9882 0.9882 1.1807 1.1807 1.1009
1.0373 1.0373 0.9998 0.8557 0.8557 0.9603 0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -78045.75007410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98432677
PAW double counting = 82522.94689447 -82126.40218308
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.33542601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59218409 eV
energy without entropy = -846.60377997 energy(sigma->0) = -846.59604938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8105693E-05 (-0.1548334E-06)
number of electron 559.9999862 magnetization
augmentation part 41.6794991 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46124.23551099
-Hartree energ DENC = -78045.80538157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98510357
PAW double counting = 82523.52837649 -82126.98342777
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.28114077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59219220 eV
energy without entropy = -846.60378807 energy(sigma->0) = -846.59605749
--------------------------------------------------------------------------------------------------------
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 -90.3327 2 -90.3137 3 -90.2483 4 -89.9594 5 -90.0833
6 -90.2300 7 -90.4253 8 -90.1932 9 -90.2532 10 -90.2513
11 -89.9337 12 -90.4633 13 -90.2180 14 -90.3529 15 -90.4705
16 -90.2950 17 -91.2029 18 -89.9731 19 -90.4155 20 -90.2013
21 -90.4830 22 -90.2551 23 -90.1832 24 -90.6620 25 -89.9543
26 -90.5983 27 -90.1959 28 -91.2301 29 -90.8120 30 -90.5888
31 -90.6696 32 -75.4476 33 -76.3575 34 -76.1631 35 -76.0494
36 -76.4584 37 -76.1416 38 -76.1540 39 -75.9102 40 -76.0681
41 -76.2828 42 -76.0771 43 -75.7644 44 -76.2128 45 -76.3468
46 -76.2153 47 -76.7432 48 -75.4738 49 -75.9994 50 -76.1133
51 -76.1571 52 -76.4296 53 -76.2055 54 -76.1710 55 -76.2190
56 -76.0572 57 -76.3436 58 -76.0582 59 -76.3698 60 -76.1331
61 -76.0834 62 -76.5702 63 -75.4775 64 -76.5255 65 -76.1447
66 -76.9533 67 -76.5105 68 -76.4453 69 -76.1276 70 -76.6193
71 -76.0791 72 -76.3821 73 -76.0633 74 -76.5616 75 -76.2872
76 -76.7994 77 -76.3043 78 -76.3864 79 -75.4991 80 -76.1237
81 -76.0989 82 -76.5703 83 -76.4961 84 -76.2577 85 -76.1718
86 -76.9391 87 -76.0561 88 -76.5503 89 -76.0469 90 -76.5073
91 -76.1914 92 -76.2318 93 -76.2010 94 -76.3944 95 -76.5226
96 -76.5219 97 -76.3748 98 -76.3569 99 -76.0217 100 -76.2754
101 -74.6252 102 -38.9346 103 -40.6662 104 -38.9697 105 -40.6254
106 -38.9482 107 -40.7134 108 -38.9747 109 -40.6977 110 -40.4768
111 -40.3386 112 -40.6386 113 -40.2324 114 -40.0560 115 -40.4385
116 -38.4948 117 -38.6557
E-fermi : -1.2066 XC(G=0): -6.1380 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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279 -2.4329 2.00000
280 -1.3749 1.99996
281 2.5272 -0.00000
282 3.1263 -0.00000
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286 4.4585 0.00000
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299 5.4595 0.00000
300 5.5099 0.00000
301 5.6200 0.00000
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303 5.6999 0.00000
304 5.7555 0.00000
305 5.8517 0.00000
306 5.8720 0.00000
307 5.9707 0.00000
308 6.0140 0.00000
309 6.0683 0.00000
310 6.0955 0.00000
311 6.2032 0.00000
312 6.2142 0.00000
313 6.2351 0.00000
314 6.2515 0.00000
315 6.3187 0.00000
316 6.3365 0.00000
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318 6.4022 0.00000
319 6.4157 0.00000
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321 6.5259 0.00000
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323 6.5972 0.00000
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335 6.9016 0.00000
336 6.9321 0.00000
337 6.9774 0.00000
338 7.0161 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
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.018 0.076 -0.081 -0.008 -0.034
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0.198 -0.116 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.018 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 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 57744.77476 57582.94794-69203.67572 -31.62096 394.44521 -183.55776
Hartree 67665.01605 67286.21770-56905.33215 16.80357 442.86858 -119.30652
E(xc) -2610.95840 -2609.68898 -2611.06568 0.75732 -0.17823 -0.51315
Local ************************118202.56512 32.94601 -860.90922 267.56691
n-local -799.94730 -794.34976 -782.09888 -10.60296 -4.97692 1.37583
augment 335.03057 332.16153 330.02317 0.05542 2.01683 2.04052
Kinetic 10526.61087 10480.22249 10445.37471 -0.32902 30.21698 28.97375
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8293649 -23.4306501 -40.6122337 8.0093733 3.4832440 -3.4204190
in kB -12.8414509 -16.8757298 -29.2506216 5.7686841 2.5087773 -2.4635282
external PRESSURE = -19.6559341 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
-----------------------------------------------------------------------------------------------
0.485E+01 0.112E+02 0.736E+02 -.436E+01 -.104E+02 -.735E+02 -.468E+00 -.764E+00 -.144E-01 -.435E-04 -.997E-04 -.186E-03
0.236E+01 0.783E+01 0.232E+03 -.252E+01 -.762E+01 -.231E+03 0.809E-01 -.260E+00 -.304E+00 0.462E-06 -.593E-04 0.210E-03
0.466E+02 0.568E+02 -.456E+03 -.462E+02 -.580E+02 0.456E+03 -.424E+00 0.117E+01 -.145E+00 0.173E-04 -.173E-03 0.343E-03
0.239E+01 -.910E+01 0.508E+03 -.271E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 0.654E-04 -.811E-04 0.175E-03
0.180E+02 -.107E+01 -.764E+02 -.152E+02 0.231E+01 0.770E+02 -.299E+01 -.741E+00 -.130E+01 -.120E-03 -.628E-04 -.371E-03
0.817E+01 0.283E+00 0.375E+03 -.799E+01 -.995E-01 -.376E+03 -.195E+00 -.162E+00 0.294E+00 -.477E-04 -.507E-04 0.435E-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 -.106E-04 0.413E-04 -.112E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.103E-04 -.224E-04 -.285E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.915E-05 -.676E-04 0.448E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.768E-05 0.153E-04 0.232E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.814E-05 0.479E-04 -.424E-04
-.329E+02 0.392E+02 -.271E+02 0.386E+02 -.422E+02 0.226E+02 -.570E+01 0.303E+01 0.441E+01 0.119E-04 -.448E-04 0.192E-04
0.447E+02 0.551E+02 -.965E+02 -.505E+02 -.597E+02 0.933E+02 0.577E+01 0.468E+01 0.327E+01 -.356E-04 -.807E-04 0.346E-04
0.468E+02 -.768E+02 -.147E+03 -.517E+02 0.835E+02 0.146E+03 0.492E+01 -.669E+01 0.434E+00 -.834E-04 -.403E-04 0.933E-04
-.240E+02 0.752E+02 -.163E+03 0.263E+02 -.829E+02 0.163E+03 -.236E+01 0.778E+01 -.498E+00 0.141E-04 -.196E-04 0.255E-03
0.350E+02 0.118E+01 -.195E+03 -.394E+02 -.413E+01 0.201E+03 0.460E+01 0.300E+01 -.605E+01 -.410E-04 -.692E-05 0.345E-03
-.913E+02 -.764E+01 -.154E+03 0.990E+02 0.853E+01 0.154E+03 -.803E+01 -.808E+00 -.380E+00 -.311E-04 0.134E-04 0.139E-03
-.592E+02 -.123E+02 -.146E+03 0.660E+02 0.115E+02 0.148E+03 -.748E+01 0.817E+00 -.213E+01 -.174E-03 0.168E-04 0.861E-04
0.238E+02 -.476E+02 -.753E+02 -.244E+02 0.495E+02 0.680E+02 0.378E+00 -.175E+01 0.772E+01 -.904E-04 0.367E-04 0.303E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.535E+02 0.966E+02 0.522E-12 -.192E-12 0.138E-11 0.135E+03 0.535E+02 -.966E+02 -.382E-03 -.333E-03 0.280E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.022824 0.100682 0.048904
3.62532 1.19678 7.19420 -0.073847 -0.052361 -0.085780
2.92939 0.84836 14.25071 -0.041271 -0.007123 -0.073600
0.96230 3.86229 3.50492 -0.005748 -0.034635 -0.031212
0.89405 3.71081 10.83523 -0.148887 0.498460 -0.649104
3.40850 3.60253 5.35461 -0.015024 0.020245 -0.089426
3.34635 3.36447 12.55708 0.015495 0.081010 0.141695
1.23929 6.13935 8.94711 -0.104898 -0.190268 0.219609
3.68274 6.07182 7.18273 -0.027639 -0.000895 0.031632
3.26874 5.74833 14.49539 0.004362 0.017299 -0.038030
1.08982 8.71998 3.43246 -0.001071 -0.011477 -0.046834
0.84398 8.52481 10.85858 0.450476 -0.310960 -0.002501
3.48793 8.48349 5.35145 -0.014754 -0.033504 -0.094793
3.36800 8.15917 12.63585 0.026812 -0.108530 0.055244
6.07189 1.67656 9.05853 0.023166 -0.045167 -0.220309
8.45604 0.95268 7.21879 0.069212 -0.032642 -0.118251
7.91695 1.20310 14.45973 0.142672 0.008587 0.008433
5.79779 3.58460 3.47826 0.035684 -0.018178 -0.023618
5.83046 4.12716 10.79817 -0.253896 0.866091 -0.217032
8.23616 3.37556 5.37470 0.018209 0.060963 -0.093645
8.15701 3.44858 12.55615 0.030934 0.056990 0.026509
6.14379 6.60354 9.02142 -0.060969 -0.084727 0.104562
8.51838 5.88055 7.14556 0.060003 0.022330 0.019798
7.99577 6.40123 15.23806 0.011729 -0.063117 -0.036596
5.86898 8.46188 3.45629 0.038038 -0.001430 -0.004987
5.73321 9.00119 10.85066 0.378234 -0.663324 0.593292
8.33456 8.27454 5.30321 0.004508 0.003220 -0.118039
8.18876 8.35072 12.76295 0.055661 0.092754 -0.041615
9.41114 3.77984 15.24846 0.046155 -0.091108 -0.004043
5.26479 2.09375 15.19758 0.026329 0.070612 0.038543
5.58312 4.95918 16.31074 0.498910 -0.075678 -0.128264
0.68013 0.15666 2.41968 -0.010201 -0.017635 0.020947
0.77674 0.28839 10.27115 -0.089254 -0.036215 0.028856
2.92021 2.35439 6.28671 0.005162 0.003700 0.041004
2.92665 1.80729 12.92058 -0.034302 -0.010023 -0.005977
1.48725 2.62644 2.51923 0.005569 0.039588 0.013406
1.50449 2.70336 9.72062 -0.025596 -0.174228 -0.080894
4.05737 4.77897 6.27447 0.024096 -0.071934 -0.005420
3.48026 4.24724 13.92994 0.023799 -0.006583 0.055367
4.51547 3.01862 4.31122 0.028613 -0.022378 0.015110
4.35234 3.66185 11.25916 -0.451484 -0.683289 1.138262
2.15280 4.25210 4.55288 -0.036723 0.019731 0.022970
1.91840 3.96550 12.02906 0.013455 -0.001404 0.004848
2.58763 0.69299 8.34567 0.018282 -0.004848 -0.007654
1.44918 0.69647 14.91559 0.016930 -0.042666 -0.054897
0.11914 1.41836 7.87318 -0.028438 0.022662 -0.011109
8.72794 2.26113 15.43541 -0.061148 0.020205 -0.025266
0.47749 5.07869 2.56876 -0.005367 -0.016077 0.027267
0.67346 5.14452 10.10211 -0.273950 0.154402 -0.452998
2.98699 7.24018 6.28258 -0.013432 0.047853 -0.005154
3.76249 6.70858 13.25530 -0.058520 0.051513 0.024950
1.59822 7.43957 2.49717 0.003010 0.001496 0.022652
1.38621 7.59228 9.65365 -0.054137 0.123416 -0.024288
4.09230 9.67716 6.28416 0.020124 -0.023137 0.028382
3.65510 9.20101 13.84815 -0.048086 -0.008045 0.013110
4.62673 7.89546 4.34654 0.011457 0.003808 0.033876
4.26854 8.48829 11.32903 0.236855 -0.017786 -0.137719
2.25809 9.11915 4.50065 -0.015925 0.026251 0.034624
1.81625 8.37313 12.16734 -0.008735 -0.003259 0.009567
2.68258 5.63446 8.39551 0.063373 0.018426 -0.066340
0.26254 6.26723 7.65904 -0.013703 0.058894 -0.078843
9.01248 5.25043 15.92160 0.111451 -0.088672 0.032497
5.41966 9.63397 2.44706 0.011243 -0.016011 0.014166
5.59094 0.79048 10.34187 0.074127 -0.055005 0.252576
7.94797 1.90773 6.00750 -0.025442 0.020926 0.045968
7.64453 1.96609 13.03204 -0.017216 -0.008757 0.024577
6.32127 2.31611 2.53522 -0.017246 0.023499 0.011609
6.40232 3.17232 9.60885 0.079529 -0.056351 0.198707
8.54868 4.34355 6.64167 -0.013360 -0.088387 -0.030648
8.98920 4.18181 13.72393 0.030120 0.024803 0.019199
9.48451 3.21744 4.35364 0.048984 -0.033915 0.004894
9.20524 3.18990 11.41077 1.102983 -0.325898 -1.763106
6.96219 3.95791 4.55639 -0.039529 0.012335 0.018550
6.86564 4.25369 12.05068 0.012585 -0.011096 0.004382
7.37668 0.95853 8.42851 -0.091397 0.026786 0.086486
6.49499 0.97897 15.25619 0.099456 -0.189283 -0.019783
4.93530 1.82047 7.91530 0.076073 0.016211 0.092885
3.81775 1.43944 15.49957 -0.113730 0.011897 0.002470
5.38295 4.77343 2.47535 -0.005180 -0.003908 -0.003580
5.71103 5.65066 10.26152 -0.205516 0.059869 -0.339599
8.03299 6.78748 5.88898 -0.032931 0.039052 0.005961
8.20015 7.01468 13.71709 0.072015 -0.000170 -0.110285
6.36138 7.17899 2.51733 0.011349 0.020180 0.015253
6.30128 8.10329 9.62575 -0.005246 0.128173 -0.040393
8.65088 9.21306 6.59520 0.011075 -0.021032 0.025475
8.62192 9.54635 13.91904 0.017167 0.012099 -0.021748
9.58184 8.14126 4.28272 0.058850 -0.026688 0.019927
9.10970 8.08260 11.38462 -0.712129 0.485258 1.683938
7.06457 8.87128 4.48811 -0.053964 0.041287 0.002284
6.74221 8.83862 12.16544 -0.007872 -0.023989 -0.013280
7.54638 6.06967 8.42733 -0.026877 -0.007059 0.000548
6.58122 5.60668 15.18385 -0.077151 -0.133205 -0.210030
5.05150 6.64868 7.82851 0.010069 0.022869 -0.040694
4.18032 5.72846 15.88834 0.068480 -0.037416 0.032155
5.46998 3.33474 16.20279 0.082638 0.046801 -0.101884
5.26700 2.59185 13.62723 -0.096172 -0.033193 -0.159264
8.08784 7.58335 16.36594 -0.056533 -0.035677 0.034946
1.19227 3.56461 15.75772 -0.008473 0.017924 -0.022203
1.77752 6.32767 14.82645 0.095643 -0.114371 0.131777
6.30320 5.13016 17.80304 -0.200833 0.340892 -0.256131
3.95786 6.16515 18.47932 0.242224 0.192462 0.492157
0.98784 1.10046 2.51593 0.003403 -0.014631 -0.014268
1.92887 2.91052 1.70251 0.007539 -0.015046 -0.006985
0.91756 5.97300 2.56970 0.010046 0.009202 -0.012146
2.02938 7.68826 1.66312 0.000404 -0.016537 0.003830
5.75480 0.82636 2.53414 0.003770 -0.013038 -0.028763
6.69750 2.58163 1.68004 0.000120 -0.011008 0.000502
5.75744 5.69562 2.54052 0.013263 0.016083 -0.012121
6.75099 7.43171 1.66419 0.004585 -0.020375 0.003810
5.99431 2.19917 13.09486 0.000398 -0.011175 -0.039340
0.76772 0.13241 14.49877 -0.018026 0.010900 0.018518
7.50217 8.35399 16.28494 0.009971 0.002635 -0.015950
1.45443 2.62175 15.80328 0.001647 0.016214 0.003644
1.24621 5.95000 15.55406 0.193029 0.049638 0.026126
7.27759 5.22890 17.81193 -0.301837 0.074305 -0.118566
4.91362 6.07387 18.72027 -0.695266 0.086023 -0.188648
3.95549 6.37917 17.51963 -0.195445 0.077012 0.510420
-----------------------------------------------------------------------------------
total drift: 0.048422 0.074054 0.033730
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5921921986 eV
energy without entropy= -846.6037880717 energy(sigma->0) = -846.59605749
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.988 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.928 0.475 2.008
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.961 0.486 2.067
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
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 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.474 2.044
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.624 0.957 0.474 2.054
30 0.630 0.988 0.505 2.123
31 0.618 0.947 0.472 2.038
32 1.239 2.972 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 2.979 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 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.984 0.006 4.225
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 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.990 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 2.949 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 4.242
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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 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 1.240 2.959 0.007 4.206
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.225
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 2.949 0.005 4.187
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 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.239 2.989 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.235 2.973 0.005 4.214
95 1.234 2.997 0.005 4.236
96 1.245 2.986 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.242 2.961 0.010 4.213
100 1.242 2.951 0.010 4.203
101 1.249 2.933 0.014 4.196
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 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.149 0.006 0.000 0.155
116 0.150 0.005 0.000 0.156
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.11 239.32 16.12 363.55
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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): 1086.253
User time (sec): 901.290
System time (sec): 184.963
Elapsed time (sec): 1086.909
Maximum memory used (kb): 943000.
Average memory used (kb): N/A
Minor page faults: 303687
Major page faults: 0
Voluntary context switches: 22137