./iterations/neb0_image04_iter48_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 11:56:38
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 1.60 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 0.344 0.346 0.536- 39 1.63 43 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 0.336 0.589 0.619- 39 1.61 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 1.62 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 0.123 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 74 1.63 68 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 0.658 0.651- 92 1.63 97 1.64 82 1.66 62 1.69
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 1.66
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 1.65 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.576 0.508 0.697- 95 1.63 92 1.63 100 1.66 94 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 0.302 0.187 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 0.358 0.436 0.595- 10 1.61 7 1.63
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 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 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 0.385 0.689 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 1.62
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 0.861 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 0.538 0.680- 29 1.67 24 1.69
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 0.201 0.556- 17 1.64 21 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 0.922 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 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.101 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.147 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 0.839 0.720 0.585- 28 1.65 24 1.66
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 0.979 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 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.674 0.578 0.649- 31 1.63 24 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.678- 10 1.67 31 1.67
95 0.557 0.342 0.692- 30 1.61 31 1.63
96 0.541 0.268 0.582- 110 0.98 30 1.65
97 0.830 0.779 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.648 0.632- 114 0.97 10 1.63
100 0.649 0.519 0.761- 115 0.97 31 1.66
101 0.412 0.642 0.786- 117 0.95 116 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 0.080 0.014 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.124 0.612 0.662- 99 0.97
115 0.748 0.534 0.761- 100 0.97
116 0.504 0.616 0.799- 101 0.99
117 0.411 0.649 0.746- 101 0.95
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
0.301386220 0.087164410 0.608325930
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343945220 0.346459300 0.536335170
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335567500 0.589226410 0.618832500
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345627410 0.837300320 0.539495030
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813182000 0.123032990 0.617051080
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836890940 0.353629980 0.535878250
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820590280 0.657794670 0.650651130
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840219450 0.857449230 0.544557800
0.965672210 0.387011450 0.650664490
0.539963240 0.215096350 0.648935520
0.575766700 0.507716880 0.697278830
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301833130 0.186657760 0.552115830
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358438840 0.435564590 0.595117110
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196908750 0.406966990 0.513643880
0.265553040 0.071117070 0.356231120
0.149732230 0.071850590 0.636815370
0.012226590 0.145558030 0.336063180
0.895377370 0.231789480 0.658640380
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385301610 0.688876600 0.566337300
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375179180 0.944200690 0.591280190
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186458570 0.860973790 0.519481430
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924718680 0.538054880 0.679507430
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784326100 0.201033800 0.556083470
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921559810 0.429168910 0.585839660
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704503510 0.436147560 0.514346670
0.757023620 0.098367930 0.359767150
0.667494850 0.100713460 0.651475790
0.506479600 0.186823210 0.337860890
0.391657280 0.146800830 0.662073150
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.839271300 0.719501710 0.585099640
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885118280 0.979201440 0.594014830
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691635530 0.906915120 0.519128200
0.774439330 0.622893030 0.359716800
0.673512720 0.578340340 0.649156750
0.518404930 0.682313640 0.334156250
0.429752960 0.585835170 0.678274590
0.556949200 0.342487120 0.692019460
0.541286980 0.268373420 0.581935020
0.829888400 0.779088610 0.699019690
0.121712830 0.365689260 0.672747230
0.182595870 0.647533650 0.632310230
0.649173400 0.518757930 0.760930800
0.412079950 0.642153630 0.785871780
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
0.615332290 0.226411520 0.559418070
0.080011030 0.014267290 0.618946100
0.769161330 0.857656590 0.695089930
0.148875550 0.269002420 0.674541620
0.123625100 0.612120370 0.662376960
0.747805520 0.534168500 0.761292870
0.504381790 0.616486350 0.799424390
0.411041770 0.649004330 0.745501900
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
0.30138622 0.08716441 0.60832593
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34394522 0.34645930 0.53633517
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33556750 0.58922641 0.61883250
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34562741 0.83730032 0.53949503
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81318200 0.12303299 0.61705108
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83689094 0.35362998 0.53587825
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82059028 0.65779467 0.65065113
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84021945 0.85744923 0.54455780
0.96567221 0.38701145 0.65066449
0.53996324 0.21509635 0.64893552
0.57576670 0.50771688 0.69727883
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30183313 0.18665776 0.55211583
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35843884 0.43556459 0.59511711
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19690875 0.40696699 0.51364388
0.26555304 0.07111707 0.35623112
0.14973223 0.07185059 0.63681537
0.01222659 0.14555803 0.33606318
0.89537737 0.23178948 0.65864038
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38530161 0.68887660 0.56633730
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37517918 0.94420069 0.59128019
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18645857 0.86097379 0.51948143
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92471868 0.53805488 0.67950743
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78432610 0.20103380 0.55608347
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92155981 0.42916891 0.58583966
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70450351 0.43614756 0.51434667
0.75702362 0.09836793 0.35976715
0.66749485 0.10071346 0.65147579
0.50647960 0.18682321 0.33786089
0.39165728 0.14680083 0.66207315
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83927130 0.71950171 0.58509964
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88511828 0.97920144 0.59401483
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69163553 0.90691512 0.51912820
0.77443933 0.62289303 0.35971680
0.67351272 0.57834034 0.64915675
0.51840493 0.68231364 0.33415625
0.42975296 0.58583517 0.67827459
0.55694920 0.34248712 0.69201946
0.54128698 0.26837342 0.58193502
0.82988840 0.77908861 0.69901969
0.12171283 0.36568926 0.67274723
0.18259587 0.64753365 0.63231023
0.64917340 0.51875793 0.76093080
0.41207995 0.64215363 0.78587178
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
0.61533229 0.22641152 0.55941807
0.08001103 0.01426729 0.61894610
0.76916133 0.85765659 0.69508993
0.14887555 0.26900242 0.67454162
0.12362510 0.61212037 0.66237696
0.74780552 0.53416850 0.76129287
0.50438179 0.61648635 0.79942439
0.41104177 0.64900433 0.74550190
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.93680377 0.84935790 14.25166522
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35151229 3.37601029 12.56508874
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26987710 5.74161069 14.49780978
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36790408 8.15892225 12.63911692
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92390563 1.19887283 14.45607525
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15493312 3.44588369 12.55438416
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99609428 6.40976176 15.24324647
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18736719 8.35525968 12.75772588
9.40981903 3.77116341 15.24355946
5.26157460 2.09596767 15.20305370
5.61045497 4.94735575 16.33562530
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94115861 1.81885294 12.93479299
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49274276 4.24428075 13.94221322
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91874187 3.96561658 12.03348445
2.58763380 0.69298749 8.34566869
1.45903876 0.70013514 14.91910671
0.11913981 1.41836402 7.87318064
8.72484361 2.25863087 15.43041606
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75450218 6.71263403 13.26796904
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65586599 9.20059367 13.85232308
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81691197 8.38960412 12.17024471
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01075473 5.24297893 15.91928263
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64272450 1.95893768 13.02774559
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97997369 4.18195919 13.72486409
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86490764 4.24996139 12.04994919
7.37668040 0.95852859 8.42850966
6.50428342 0.98138418 15.26256634
4.93529930 1.82046514 7.91529682
3.81643387 1.43047426 15.51083789
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.17812811 7.01105490 13.70752713
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62487576 9.54165218 13.91638935
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73951793 8.83727114 12.16196935
7.54638465 6.06966901 8.42733008
6.56292347 5.63553334 15.20823661
5.05150353 6.64868245 7.82850569
4.18765036 5.70856536 15.89040005
5.42709123 3.33730409 16.21241046
5.27447354 2.61511648 13.63338743
8.08669813 7.59168872 16.37640961
1.18600876 3.56339317 15.76090683
1.77927259 6.30977510 14.81356173
6.32575335 5.05494327 17.82684328
4.01543890 6.25735046 18.41115258
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
5.99599474 2.20622630 13.10586753
0.77965308 0.13902504 14.50047117
7.49495413 8.35728026 16.28434445
1.45069100 2.62124566 15.80294522
1.20464253 5.96469676 15.51795546
7.28685628 5.20510880 17.83532574
4.91485756 6.00724027 18.72865879
4.00532254 6.32410587 17.46537995
--------------------------------------------------------------------------------------------------------
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 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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) : 0.4238714E+04 (-0.2386866E+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 = 46094.74667819
-Hartree energ DENC = -76196.20815405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32082922
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01750436
eigenvalues EBANDS = -1933.22309359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.71368054 eV
energy without entropy = 4238.69617617 energy(sigma->0) = 4238.70784575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4667255E+04 (-0.4571299E+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 = 46094.74667819
-Hartree energ DENC = -76196.20815405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32082922
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01673293
eigenvalues EBANDS = -6600.47696388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.54096119 eV
energy without entropy = -428.55769411 energy(sigma->0) = -428.54653883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141957E+03 (-0.5119560E+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 = 46094.74667819
-Hartree energ DENC = -76196.20815405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32082922
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01735756
eigenvalues EBANDS = -7114.67332358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.73669626 eV
energy without entropy = -942.75405382 energy(sigma->0) = -942.74248211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231697E+02 (-0.1227021E+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 = 46094.74667819
-Hartree energ DENC = -76196.20815405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32082922
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01693909
eigenvalues EBANDS = -7126.98987505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.05366619 eV
energy without entropy = -955.07060528 energy(sigma->0) = -955.05931256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4054174E+00 (-0.4048656E+00)
number of electron 559.9999803 magnetization
augmentation part 51.9104352 magnetization
Broyden mixing:
rms(total) = 0.81294E+01 rms(broyden)= 0.81238E+01
rms(prec ) = 0.84411E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -76196.20815405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32082922
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01675952
eigenvalues EBANDS = -7127.39511288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.45908359 eV
energy without entropy = -955.47584311 energy(sigma->0) = -955.46467010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082467E+03 (-0.4707357E+02)
number of electron 559.9999840 magnetization
augmentation part 42.2687860 magnetization
Broyden mixing:
rms(total) = 0.37662E+01 rms(broyden)= 0.37639E+01
rms(prec ) = 0.37989E+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 = 46094.74667819
-Hartree energ DENC = -77500.30776121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.28087458
PAW double counting = 45923.89378004 -45527.29325555
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5775.26145333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21237032 eV
energy without entropy = -847.22396629 energy(sigma->0) = -847.21623565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4732889E+00 (-0.1451480E+01)
number of electron 559.9999843 magnetization
augmentation part 41.5842750 magnetization
Broyden mixing:
rms(total) = 0.14610E+01 rms(broyden)= 0.14607E+01
rms(prec ) = 0.14889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.2775 1.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -77707.85258320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.46178606
PAW double counting = 65620.78097946 -65223.87386764
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5578.73084123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73908146 eV
energy without entropy = -846.75067737 energy(sigma->0) = -846.74294677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3328642E+00 (-0.9682444E-01)
number of electron 559.9999842 magnetization
augmentation part 41.7969299 magnetization
Broyden mixing:
rms(total) = 0.59516E+00 rms(broyden)= 0.59514E+00
rms(prec ) = 0.61247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
1.0864 1.0864 2.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -77803.23551639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.39682511
PAW double counting = 75625.74877182 -75228.90490667
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5486.88683625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40621728 eV
energy without entropy = -846.41781318 energy(sigma->0) = -846.41008258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4837669E-01 (-0.4092237E-01)
number of electron 559.9999842 magnetization
augmentation part 41.7219253 magnetization
Broyden mixing:
rms(total) = 0.85355E-01 rms(broyden)= 0.85309E-01
rms(prec ) = 0.96155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.5191 1.0384 1.0384 1.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -77926.63077400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30933547
PAW double counting = 83490.46500987 -83094.19843055
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5368.77842646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35784059 eV
energy without entropy = -846.36943650 energy(sigma->0) = -846.36170589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5325011E-02 (-0.7483008E-02)
number of electron 559.9999842 magnetization
augmentation part 41.6784151 magnetization
Broyden mixing:
rms(total) = 0.60178E-01 rms(broyden)= 0.60149E-01
rms(prec ) = 0.68483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
2.5515 1.6619 1.0284 1.0284 0.6298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -77949.69272416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85983350
PAW double counting = 83052.93711078 -82656.63264919
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5346.31018164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36316560 eV
energy without entropy = -846.37476151 energy(sigma->0) = -846.36703090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.9090166E-03 (-0.6603648E-03)
number of electron 559.9999842 magnetization
augmentation part 41.6918504 magnetization
Broyden mixing:
rms(total) = 0.34777E-01 rms(broyden)= 0.34773E-01
rms(prec ) = 0.43727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.5080 2.2095 1.0325 1.0325 1.0109 1.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -77960.05233185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96205658
PAW double counting = 82848.21056627 -82451.82672679
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5336.13126588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36225658 eV
energy without entropy = -846.37385249 energy(sigma->0) = -846.36612189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1900860E-03 (-0.7240830E-03)
number of electron 559.9999842 magnetization
augmentation part 41.6924132 magnetization
Broyden mixing:
rms(total) = 0.12127E-01 rms(broyden)= 0.12114E-01
rms(prec ) = 0.21477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
2.9192 2.5225 1.1410 1.1410 0.8927 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -77976.98534242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10271161
PAW double counting = 82527.98651994 -82131.53675123
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5319.40502966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36244667 eV
energy without entropy = -846.37404258 energy(sigma->0) = -846.36631197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.2988428E-02 (-0.4511018E-03)
number of electron 559.9999842 magnetization
augmentation part 41.6974974 magnetization
Broyden mixing:
rms(total) = 0.13837E-01 rms(broyden)= 0.13831E-01
rms(prec ) = 0.18140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
3.1152 2.5428 1.1397 1.1397 1.1399 1.1399 0.8895 0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -77989.69823177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17325314
PAW double counting = 82420.62636958 -82024.12613550
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5306.81613564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36543510 eV
energy without entropy = -846.37703101 energy(sigma->0) = -846.36930040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4204623E-02 (-0.3222981E-03)
number of electron 559.9999842 magnetization
augmentation part 41.6974779 magnetization
Broyden mixing:
rms(total) = 0.97518E-02 rms(broyden)= 0.97428E-02
rms(prec ) = 0.12667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
3.4348 2.4751 2.0569 1.1286 1.1286 1.0227 0.9111 1.0062 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -77997.34260021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.19949411
PAW double counting = 82467.40188600 -82070.89798665
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5299.20587806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36963972 eV
energy without entropy = -846.38123563 energy(sigma->0) = -846.37350502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4610748E-02 (-0.1115327E-03)
number of electron 559.9999842 magnetization
augmentation part 41.6952197 magnetization
Broyden mixing:
rms(total) = 0.34457E-02 rms(broyden)= 0.34399E-02
rms(prec ) = 0.55883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
4.7704 2.7461 2.5006 1.0876 1.0876 1.0717 1.0717 0.8930 0.8930 0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -78005.38792818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23298112
PAW double counting = 82558.42812934 -82161.93238753
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5291.19049032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37425047 eV
energy without entropy = -846.38584638 energy(sigma->0) = -846.37811577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2661127E-02 (-0.4851528E-04)
number of electron 559.9999842 magnetization
augmentation part 41.6939235 magnetization
Broyden mixing:
rms(total) = 0.37495E-02 rms(broyden)= 0.37480E-02
rms(prec ) = 0.44520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7205
5.3565 2.8224 2.4743 1.0373 1.0373 1.2399 1.0246 1.0246 1.1032 0.9025
0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -78010.26449291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23999852
PAW double counting = 82586.40932277 -82189.91804146
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5286.31914361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37691159 eV
energy without entropy = -846.38850751 energy(sigma->0) = -846.38077690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1146650E-02 (-0.2381192E-04)
number of electron 559.9999842 magnetization
augmentation part 41.6938523 magnetization
Broyden mixing:
rms(total) = 0.26080E-02 rms(broyden)= 0.26061E-02
rms(prec ) = 0.30719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6978
5.6179 2.7917 2.4625 1.0128 1.0128 1.2243 1.2243 1.2643 1.0484 1.0484
0.8333 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -78011.54314742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23498756
PAW double counting = 82569.57333242 -82173.08291623
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5285.03575967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37805824 eV
energy without entropy = -846.38965416 energy(sigma->0) = -846.38192355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6408225E-03 (-0.3221264E-05)
number of electron 559.9999842 magnetization
augmentation part 41.6942380 magnetization
Broyden mixing:
rms(total) = 0.13940E-02 rms(broyden)= 0.13937E-02
rms(prec ) = 0.17950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8530
6.7764 3.1125 2.5007 2.5007 0.9741 0.9741 1.2021 1.2021 1.0338 1.0338
0.9405 0.9405 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -78012.14858260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23146028
PAW double counting = 82558.89913196 -82162.40863135
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5284.42752245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37869907 eV
energy without entropy = -846.39029498 energy(sigma->0) = -846.38256437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.6182060E-03 (-0.4089080E-05)
number of electron 559.9999842 magnetization
augmentation part 41.6945237 magnetization
Broyden mixing:
rms(total) = 0.71146E-03 rms(broyden)= 0.71070E-03
rms(prec ) = 0.87622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8469
7.0986 3.3795 2.5828 2.4705 0.9893 0.9893 1.1960 1.1960 1.0227 1.0227
1.0924 1.0924 0.8623 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -78012.92824739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22874313
PAW double counting = 82552.66802281 -82156.17847257
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5283.64480835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37931727 eV
energy without entropy = -846.39091319 energy(sigma->0) = -846.38318258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1054315E-03 (-0.3210559E-05)
number of electron 559.9999842 magnetization
augmentation part 41.6943104 magnetization
Broyden mixing:
rms(total) = 0.63843E-03 rms(broyden)= 0.63728E-03
rms(prec ) = 0.72435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8184
7.3554 3.5747 2.7885 2.4743 1.2624 1.2624 0.9852 0.9852 1.2317 1.0117
1.0117 0.9178 0.9178 0.8386 0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -78013.09586511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23103425
PAW double counting = 82554.36509474 -82157.87573474
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5283.47939694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37942270 eV
energy without entropy = -846.39101862 energy(sigma->0) = -846.38328801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4817591E-04 (-0.3269389E-06)
number of electron 559.9999842 magnetization
augmentation part 41.6943989 magnetization
Broyden mixing:
rms(total) = 0.55377E-03 rms(broyden)= 0.55373E-03
rms(prec ) = 0.60366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8316
7.4791 3.7959 2.8121 2.4522 1.7493 0.9755 0.9755 1.2359 1.2359 0.9557
0.9557 1.0595 1.0595 0.8519 0.8558 0.8558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -78013.16026552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23140877
PAW double counting = 82553.50272181 -82157.01235805
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5283.41642299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37947088 eV
energy without entropy = -846.39106680 energy(sigma->0) = -846.38333619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2455537E-04 (-0.2306647E-06)
number of electron 559.9999842 magnetization
augmentation part 41.6944279 magnetization
Broyden mixing:
rms(total) = 0.24776E-03 rms(broyden)= 0.24764E-03
rms(prec ) = 0.28226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8977
7.7836 4.6290 2.9343 2.4963 2.2786 0.9881 0.9881 1.1842 1.1842 1.1265
1.0565 1.0565 0.9977 0.8398 0.8398 0.9392 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -78013.21310826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23196030
PAW double counting = 82555.67201869 -82159.18100739
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5283.36480388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37949544 eV
energy without entropy = -846.39109135 energy(sigma->0) = -846.38336074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8945135E-05 (-0.1553945E-06)
number of electron 559.9999842 magnetization
augmentation part 41.6944279 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.74667819
-Hartree energ DENC = -78013.26632385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23270783
PAW double counting = 82556.26056867 -82159.76931785
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5283.31258427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37950438 eV
energy without entropy = -846.39110030 energy(sigma->0) = -846.38336969
--------------------------------------------------------------------------------------------------------
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 -90.3408 2 -90.3210 3 -90.1976 4 -89.9690 5 -90.1092
6 -90.2391 7 -90.4083 8 -90.2104 9 -90.2632 10 -90.1728
11 -89.9427 12 -90.4790 13 -90.2269 14 -90.3557 15 -90.4735
16 -90.3030 17 -91.2080 18 -89.9827 19 -90.4164 20 -90.2106
21 -90.4978 22 -90.2617 23 -90.1939 24 -90.7320 25 -89.9631
26 -90.5895 27 -90.2051 28 -91.2401 29 -90.8170 30 -90.5910
31 -90.6490 32 -75.4562 33 -76.3611 34 -76.1714 35 -76.0344
36 -76.4682 37 -76.1544 38 -76.1633 39 -75.8993 40 -76.0774
41 -76.2790 42 -76.0866 43 -75.7698 44 -76.2201 45 -76.3357
46 -76.2235 47 -76.7901 48 -75.4837 49 -76.0195 50 -76.1229
51 -76.1478 52 -76.4389 53 -76.2292 54 -76.1790 55 -76.1972
56 -76.0661 57 -76.3364 58 -76.0672 59 -76.3675 60 -76.1457
61 -76.0969 62 -76.5925 63 -75.4858 64 -76.5223 65 -76.1533
66 -76.9546 67 -76.5200 68 -76.4486 69 -76.1375 70 -76.6464
71 -76.0885 72 -76.4036 73 -76.0727 74 -76.5765 75 -76.2936
76 -76.7619 77 -76.3094 78 -76.3316 79 -75.5092 80 -76.1313
81 -76.1086 82 -76.5677 83 -76.5052 84 -76.2588 85 -76.1807
86 -76.9816 87 -76.0651 88 -76.5822 89 -76.0558 90 -76.5242
91 -76.2008 92 -76.2791 93 -76.2093 94 -76.1793 95 -76.4976
96 -76.5066 97 -76.4051 98 -76.3525 99 -75.9921 100 -76.3683
101 -74.5470 102 -38.9434 103 -40.6762 104 -38.9795 105 -40.6345
106 -38.9568 107 -40.7228 108 -38.9846 109 -40.7064 110 -40.4641
111 -40.3676 112 -40.6441 113 -40.2217 114 -40.0918 115 -40.5921
116 -38.5409 117 -39.0408
E-fermi : -1.1889 XC(G=0): -6.1368 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8908 2.00000
3 -21.8619 2.00000
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250 -3.2877 2.00000
251 -3.2634 2.00000
252 -3.2464 2.00000
253 -3.2216 2.00000
254 -3.2162 2.00000
255 -3.1771 2.00000
256 -3.1676 2.00000
257 -3.1515 2.00000
258 -3.1231 2.00000
259 -3.0998 2.00000
260 -3.0849 2.00000
261 -3.0709 2.00000
262 -3.0480 2.00000
263 -3.0258 2.00000
264 -2.9950 2.00000
265 -2.9917 2.00000
266 -2.9653 2.00000
267 -2.9282 2.00000
268 -2.8872 2.00000
269 -2.8593 2.00000
270 -2.8210 2.00000
271 -2.7531 2.00000
272 -2.7407 2.00000
273 -2.7139 2.00000
274 -2.6792 2.00000
275 -2.5771 2.00000
276 -2.5209 2.00000
277 -2.5189 2.00000
278 -2.4904 2.00000
279 -2.4419 2.00000
280 -1.3573 2.00009
281 2.5155 -0.00000
282 3.1166 -0.00000
283 3.6135 -0.00000
284 4.0154 -0.00000
285 4.3412 0.00000
286 4.4498 0.00000
287 4.4837 0.00000
288 4.5422 0.00000
289 4.5993 0.00000
290 4.8309 0.00000
291 4.8630 0.00000
292 5.0118 0.00000
293 5.1474 0.00000
294 5.1747 0.00000
295 5.2187 0.00000
296 5.2796 0.00000
297 5.3484 0.00000
298 5.3829 0.00000
299 5.4602 0.00000
300 5.5110 0.00000
301 5.6088 0.00000
302 5.6593 0.00000
303 5.7227 0.00000
304 5.7516 0.00000
305 5.8265 0.00000
306 5.8688 0.00000
307 5.9554 0.00000
308 6.0202 0.00000
309 6.0653 0.00000
310 6.0983 0.00000
311 6.1959 0.00000
312 6.2081 0.00000
313 6.2236 0.00000
314 6.2405 0.00000
315 6.3130 0.00000
316 6.3325 0.00000
317 6.3621 0.00000
318 6.4176 0.00000
319 6.4242 0.00000
320 6.4560 0.00000
321 6.5232 0.00000
322 6.5694 0.00000
323 6.6007 0.00000
324 6.6108 0.00000
325 6.6188 0.00000
326 6.6415 0.00000
327 6.6593 0.00000
328 6.7482 0.00000
329 6.7546 0.00000
330 6.7869 0.00000
331 6.8024 0.00000
332 6.8183 0.00000
333 6.8690 0.00000
334 6.8826 0.00000
335 6.9062 0.00000
336 6.9225 0.00000
337 6.9816 0.00000
338 7.0097 0.00000
339 7.0495 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9417 2.00000
3 -21.8185 2.00000
4 -21.7237 2.00000
5 -21.7149 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.214 26.812 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.812 37.420 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.017 0.076 -0.081 -0.008 -0.034
-7.077 3.881 -0.117 -0.012 -0.042 0.046 0.005 0.019
0.198 -0.117 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 5.977 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 57670.66163 57557.99741-69134.10084 -42.50222 397.88489 -159.36861
Hartree 67603.86790 67260.13365-56850.62773 10.40972 443.71924 -101.22827
E(xc) -2611.22787 -2609.94864 -2611.29365 0.69678 -0.14789 -0.47195
Local ************************118082.11424 47.91157 -862.88279 225.98779
n-local -801.04698 -794.63208 -782.28851 -10.23862 -5.18085 1.25848
augment 335.30659 332.25686 329.88049 0.21527 1.92647 1.97956
Kinetic 10530.40979 10481.95206 10443.82250 2.25842 29.39976 27.77327
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2422184 -22.2988166 -38.8963290 8.7509176 4.7188473 -4.0697186
in kB -12.4185636 -16.0605362 -28.0147556 6.3027752 3.3987103 -2.9311808
external PRESSURE = -18.8312851 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
-----------------------------------------------------------------------------------------------
0.470E+01 0.111E+02 0.734E+02 -.421E+01 -.103E+02 -.733E+02 -.463E+00 -.751E+00 -.138E-01 -.575E-04 -.108E-03 -.202E-03
0.241E+01 0.782E+01 0.231E+03 -.256E+01 -.761E+01 -.231E+03 0.791E-01 -.260E+00 -.306E+00 0.837E-05 -.401E-04 0.203E-03
0.464E+02 0.573E+02 -.453E+03 -.459E+02 -.584E+02 0.453E+03 -.456E+00 0.113E+01 -.212E+00 0.488E-04 -.204E-03 0.426E-03
0.237E+01 -.912E+01 0.508E+03 -.270E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.147E+01 -.226E-04 -.242E-04 0.177E-03
0.171E+02 -.115E+01 -.770E+02 -.144E+02 0.237E+01 0.776E+02 -.281E+01 -.709E+00 -.112E+01 -.934E-04 -.283E-04 -.326E-03
0.819E+01 0.275E+00 0.375E+03 -.801E+01 -.940E-01 -.376E+03 -.195E+00 -.162E+00 0.293E+00 -.303E-04 -.614E-04 0.464E-03
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0.273E+02 -.686E+02 -.457E+03 -.295E+02 0.672E+02 0.455E+03 0.239E+01 0.150E+01 0.214E+01 -.287E-04 0.262E-03 0.655E-03
0.316E+01 -.145E+02 0.509E+03 -.339E+01 0.171E+02 -.511E+03 0.230E+00 -.262E+01 0.161E+01 -.474E-04 0.224E-03 0.508E-04
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0.666E+01 -.217E+01 0.374E+03 -.660E+01 0.216E+01 -.374E+03 -.737E-01 -.224E-01 0.376E+00 -.462E-04 0.799E-04 0.447E-03
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0.805E+02 0.889E+02 -.860E+03 -.836E+02 -.722E+02 0.890E+03 0.297E+01 -.167E+02 -.307E+02 0.119E-03 -.392E-03 0.622E-03
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0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.191E-03 -.340E-03 0.800E-04
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0.685E+02 -.480E+02 0.909E+03 -.899E+02 0.413E+02 -.934E+03 0.214E+02 0.664E+01 0.249E+02 0.344E-04 -.225E-03 -.120E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.149E-04 0.664E-04 -.192E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.315E-05 -.634E-04 -.265E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.280E-04 -.418E-04 -.902E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.214E-04 -.274E-04 0.478E-05
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.267E-04 0.753E-04 -.134E-03
-.326E+02 0.403E+02 -.278E+02 0.382E+02 -.435E+02 0.234E+02 -.566E+01 0.315E+01 0.438E+01 0.327E-04 -.570E-04 0.135E-05
0.455E+02 0.553E+02 -.960E+02 -.513E+02 -.601E+02 0.927E+02 0.582E+01 0.471E+01 0.332E+01 -.195E-04 -.800E-04 0.455E-04
0.470E+02 -.762E+02 -.146E+03 -.519E+02 0.828E+02 0.145E+03 0.497E+01 -.663E+01 0.524E+00 -.822E-04 -.384E-04 0.115E-03
-.240E+02 0.750E+02 -.162E+03 0.264E+02 -.828E+02 0.163E+03 -.238E+01 0.778E+01 -.471E+00 0.171E-04 0.213E-04 0.253E-03
0.379E+02 -.140E+01 -.193E+03 -.428E+02 -.146E+01 0.199E+03 0.506E+01 0.278E+01 -.597E+01 0.264E-05 0.399E-04 0.272E-03
-.921E+02 -.117E+02 -.153E+03 0.100E+03 0.131E+02 0.153E+03 -.818E+01 -.124E+01 -.368E+00 -.320E-04 0.246E-04 0.159E-03
-.550E+02 0.120E+01 -.153E+03 0.615E+02 -.298E+01 0.155E+03 -.712E+01 0.203E+01 -.285E+01 -.140E-03 0.332E-04 0.119E-03
0.251E+02 -.376E+02 -.734E+02 -.257E+02 0.386E+02 0.633E+02 0.562E+00 -.761E+00 0.894E+01 -.877E-04 0.680E-04 0.300E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.462E+02 0.986E+02 -.281E-12 -.377E-12 0.183E-11 0.137E+03 0.463E+02 -.986E+02 -.423E-03 0.393E-03 0.263E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.022092 0.091122 0.051372
3.62532 1.19678 7.19420 -0.070583 -0.051972 -0.082525
2.93680 0.84936 14.25167 -0.032847 0.013112 0.057029
0.96230 3.86229 3.50492 -0.005647 -0.035357 -0.030752
0.89405 3.71081 10.83523 -0.056241 0.506931 -0.558069
3.40850 3.60253 5.35461 -0.014733 0.018616 -0.088743
3.35151 3.37601 12.56509 -0.003945 -0.041142 0.052006
1.23929 6.13935 8.94711 -0.101075 -0.198719 0.206610
3.68274 6.07182 7.18273 -0.022829 -0.000179 0.029481
3.26988 5.74161 14.49781 0.208270 0.042101 0.384840
1.08982 8.71998 3.43246 -0.000916 -0.010987 -0.047405
0.84398 8.52481 10.85858 0.498752 -0.262493 0.029714
3.48793 8.48349 5.35145 -0.013702 -0.032111 -0.094823
3.36790 8.15892 12.63912 0.024799 -0.024491 0.037708
6.07189 1.67656 9.05853 0.016896 -0.048369 -0.209801
8.45604 0.95268 7.21879 0.067558 -0.032200 -0.116176
7.92391 1.19887 14.45608 -0.094826 0.001756 0.006476
5.79779 3.58460 3.47826 0.036048 -0.019531 -0.022854
5.83046 4.12716 10.79817 -0.282071 0.851500 -0.244864
8.23616 3.37556 5.37470 0.017907 0.059195 -0.093748
8.15493 3.44588 12.55438 0.011910 -0.030645 0.042984
6.14379 6.60354 9.02142 -0.061898 -0.075649 0.108790
8.51838 5.88055 7.14556 0.054690 0.021264 0.017992
7.99609 6.40976 15.24325 -0.076892 -0.142463 -0.097559
5.86898 8.46188 3.45629 0.038020 -0.000878 -0.005567
5.73321 9.00119 10.85066 0.313941 -0.650715 0.531581
8.33456 8.27454 5.30321 0.004313 0.004200 -0.118524
8.18737 8.35526 12.75773 0.001576 -0.067163 0.041823
9.40982 3.77116 15.24356 0.027666 0.071413 0.051771
5.26157 2.09597 15.20305 0.039293 -0.044106 0.007420
5.61045 4.94736 16.33563 -0.371710 0.065892 -0.468080
0.68013 0.15666 2.41968 -0.009922 -0.017859 0.021315
0.77674 0.28839 10.27115 -0.102280 -0.027086 0.008124
2.92021 2.35439 6.28671 0.004689 0.004519 0.039869
2.94116 1.81885 12.93479 -0.072608 -0.047252 -0.114023
1.48725 2.62644 2.51923 0.005880 0.039766 0.013091
1.50449 2.70336 9.72062 -0.027299 -0.160660 -0.068183
4.05737 4.77897 6.27447 0.023540 -0.071690 -0.005230
3.49274 4.24428 13.94221 -0.066134 -0.085647 -0.142193
4.51547 3.01862 4.31122 0.028916 -0.022230 0.014540
4.35234 3.66185 11.25916 -0.458828 -0.647660 1.163908
2.15280 4.25210 4.55288 -0.036809 0.019793 0.022584
1.91874 3.96562 12.03348 -0.020462 0.001462 -0.039059
2.58763 0.69299 8.34567 0.016890 -0.004504 -0.008510
1.45904 0.70014 14.91911 -0.051777 -0.008400 -0.028929
0.11914 1.41836 7.87318 -0.027860 0.024155 -0.012399
8.72484 2.25863 15.43042 0.027819 0.022817 0.028667
0.47749 5.07869 2.56876 -0.005147 -0.016375 0.026660
0.67346 5.14452 10.10211 -0.269409 0.149577 -0.442623
2.98699 7.24018 6.28258 -0.014142 0.046630 -0.004378
3.75450 6.71263 13.26797 0.033049 0.054263 -0.144812
1.59822 7.43957 2.49717 0.003253 0.000724 0.022511
1.38621 7.59228 9.65365 -0.051224 0.124382 0.003833
4.09230 9.67716 6.28416 0.019746 -0.024530 0.027183
3.65587 9.20059 13.85232 -0.004008 -0.052354 -0.069250
4.62673 7.89546 4.34654 0.011434 0.003184 0.033963
4.26854 8.48829 11.32903 0.184133 -0.060343 -0.065857
2.25809 9.11915 4.50065 -0.015923 0.025653 0.034482
1.81691 8.38960 12.17024 -0.021665 -0.069348 -0.033931
2.68258 5.63446 8.39551 0.058840 0.019294 -0.062745
0.26254 6.26723 7.65904 -0.009731 0.059915 -0.073829
9.01075 5.24298 15.91928 -0.015023 0.108386 -0.017591
5.41966 9.63397 2.44706 0.011473 -0.016320 0.014683
5.59094 0.79048 10.34187 0.074717 -0.050388 0.241128
7.94797 1.90773 6.00750 -0.025049 0.021440 0.044857
7.64272 1.95894 13.02775 0.044484 0.056150 0.009096
6.32127 2.31611 2.53522 -0.017176 0.023928 0.011434
6.40232 3.17232 9.60885 0.079498 -0.056219 0.192437
8.54868 4.34355 6.64167 -0.012232 -0.087473 -0.030046
8.97997 4.18196 13.72486 0.035275 0.003064 -0.023668
9.48451 3.21744 4.35364 0.049358 -0.033851 0.004578
9.20524 3.18990 11.41077 1.121919 -0.326111 -1.760690
6.96219 3.95791 4.55639 -0.039397 0.012381 0.018238
6.86491 4.24996 12.04995 0.000043 0.028741 -0.000839
7.37668 0.95853 8.42851 -0.087469 0.026023 0.083566
6.50428 0.98138 15.26257 -0.076000 -0.058751 -0.087779
4.93530 1.82047 7.91530 0.074256 0.016131 0.088751
3.81643 1.43047 15.51084 0.082947 0.058191 -0.099991
5.38295 4.77343 2.47535 -0.005321 -0.004007 -0.004496
5.71103 5.65066 10.26152 -0.199806 0.059945 -0.336028
8.03299 6.78748 5.88898 -0.031974 0.038120 0.006390
8.17813 7.01105 13.70753 0.131228 0.018386 0.089012
6.36138 7.17899 2.51733 0.011421 0.019364 0.015070
6.30128 8.10329 9.62575 -0.003059 0.119138 -0.054329
8.65088 9.21306 6.59520 0.011766 -0.022202 0.024824
8.62488 9.54165 13.91639 0.042140 0.024424 -0.018800
9.58184 8.14126 4.28272 0.058963 -0.027319 0.020010
9.10970 8.08260 11.38462 -0.685264 0.479079 1.643025
7.06457 8.87128 4.48811 -0.053483 0.040706 0.002318
6.73952 8.83727 12.16197 0.054612 0.009936 0.040802
7.54638 6.06967 8.42733 -0.023326 -0.008595 -0.000899
6.56292 5.63553 15.20824 0.419827 -0.082263 -0.285632
5.05150 6.64868 7.82851 0.007951 0.020746 -0.042398
4.18765 5.70857 15.89040 0.161721 -0.085030 0.047099
5.42709 3.33730 16.21241 0.289025 -0.164034 -0.125132
5.27447 2.61512 13.63339 -0.027710 -0.168732 0.039687
8.08670 7.59169 16.37641 -0.001457 -0.119661 -0.093104
1.18601 3.56339 15.76091 0.058654 -0.025041 -0.026046
1.77927 6.30978 14.81356 -0.021037 0.096179 0.009562
6.32575 5.05494 17.82684 -0.331169 0.345842 -0.158574
4.01544 6.25735 18.41115 -0.114931 0.044711 2.687788
0.98784 1.10046 2.51593 0.003449 -0.015435 -0.014496
1.92887 2.91052 1.70251 0.007536 -0.015724 -0.006768
0.91756 5.97300 2.56970 0.010223 0.009343 -0.012160
2.02938 7.68826 1.66312 0.000466 -0.016314 0.003653
5.75480 0.82636 2.53414 0.003852 -0.013817 -0.029047
6.69750 2.58163 1.68004 0.000447 -0.011733 0.000450
5.75744 5.69562 2.54052 0.013641 0.016394 -0.012045
6.75099 7.43171 1.66419 0.004777 -0.020211 0.003499
5.99599 2.20623 13.10587 0.005490 -0.025147 -0.071913
0.77965 0.13903 14.50047 -0.080177 -0.049317 -0.013569
7.49495 8.35728 16.28434 0.010637 0.005724 0.005997
1.45069 2.62125 15.80295 0.029422 -0.006035 0.006760
1.20464 5.96470 15.51796 0.185732 -0.083197 0.188882
7.28686 5.20511 17.83533 0.011237 0.144998 -0.050361
4.91486 6.00724 18.72866 -0.581685 0.247690 -0.505828
4.00532 6.32411 17.46538 -0.002223 0.239634 -1.184261
-----------------------------------------------------------------------------------
total drift: 0.029574 0.104440 0.048817
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3795043804 eV
energy without entropy= -846.3911002963 energy(sigma->0) = -846.38336969
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.992 0.508 2.133
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.606 0.930 0.476 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.965 0.493 2.079
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.980 0.512 2.114
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 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.941 0.464 2.024
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.624 0.960 0.477 2.062
30 0.629 0.981 0.497 2.107
31 0.619 0.951 0.476 2.046
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 1.235 2.982 0.006 4.223
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 4.233
39 1.236 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.222
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.205
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 4.228
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 2.991 0.007 4.239
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 2.989 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.946 0.006 4.193
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 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.245 2.970 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 1.230 2.972 0.005 4.206
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.240 2.988 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.234 2.971 0.005 4.210
95 1.234 3.001 0.005 4.240
96 1.246 2.982 0.010 4.238
97 1.244 2.953 0.011 4.207
98 1.246 2.958 0.011 4.215
99 1.240 2.970 0.010 4.220
100 1.242 2.957 0.010 4.209
101 1.244 2.965 0.015 4.224
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.157
116 0.151 0.006 0.000 0.156
117 0.162 0.007 0.000 0.169
--------------------------------------------------
tot 108.13 239.37 16.12 363.62
total amount of memory used by VASP MPI-rank0 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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): 1062.801
User time (sec): 871.763
System time (sec): 191.038
Elapsed time (sec): 1063.423
Maximum memory used (kb): 941724.
Average memory used (kb): N/A
Minor page faults: 309306
Major page faults: 0
Voluntary context switches: 22567