iterations/neb0_image04_iter44_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 10:20:55
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 0.302 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 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.68
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 1.62 99 1.63 51 1.65 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 0.345 0.837 0.540- 51 1.62 55 1.62 57 1.63 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.123 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 0.353 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 0.820 0.658 0.651- 92 1.62 97 1.64 82 1.66 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 1.66
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 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.540 0.216 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.576 0.508 0.698- 95 1.62 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 0.359 0.436 0.595- 10 1.62 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 1.68
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 0.384 0.689 0.566- 14 1.62 10 1.65
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- 26 1.62 14 1.63
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.862 0.519- 12 1.64 14 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 0.924 0.538 0.679- 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 0.784 0.201 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 0.921 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 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 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 0.838 0.719 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 0.673 0.580 0.650- 24 1.62 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.678- 10 1.66 31 1.67
95 0.556 0.343 0.692- 30 1.61 31 1.62
96 0.541 0.269 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 0.182 0.647 0.632- 114 0.97 10 1.63
100 0.652 0.515 0.761- 115 0.98 31 1.66
101 0.413 0.645 0.787- 116 0.98 117 1.04
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 0.227 0.560- 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 0.122 0.613 0.662- 99 0.97
115 0.750 0.533 0.762- 100 0.98
116 0.504 0.614 0.799- 101 0.98
117 0.411 0.649 0.743- 101 1.04
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
0.301890850 0.087428130 0.608475190
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343873670 0.346844700 0.536624970
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.336010070 0.589482490 0.619382280
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345252730 0.837489100 0.539561440
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813092400 0.122722170 0.616965490
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836780220 0.353267870 0.535919480
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820031000 0.657541140 0.650654270
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840140120 0.856996450 0.544554620
0.965479360 0.386824900 0.650748750
0.540174380 0.215526030 0.649176170
0.575702780 0.507820360 0.698021630
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302173190 0.186889420 0.552242240
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358653430 0.435739630 0.595336160
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196828390 0.406901170 0.513664640
0.265553040 0.071117070 0.356231120
0.150294940 0.071858540 0.636832750
0.012226590 0.145558030 0.336063180
0.895419210 0.231734950 0.658519710
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.384033130 0.688685380 0.566164930
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375022270 0.944123540 0.591315750
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186192750 0.861976500 0.519495110
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924244260 0.538002920 0.679299390
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784378370 0.200807680 0.556058720
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921187710 0.429266420 0.585872980
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704442290 0.436095340 0.514374430
0.757023620 0.098367930 0.359767150
0.667571650 0.100738420 0.651483210
0.506479600 0.186823210 0.337860890
0.392172450 0.147067490 0.662171940
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.837976690 0.719208700 0.585147290
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885424970 0.979197370 0.593919450
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691768350 0.906843780 0.519181960
0.774439330 0.622893030 0.359716800
0.673135950 0.579725430 0.649972510
0.518404930 0.682313640 0.334156250
0.429918380 0.585643380 0.678385910
0.555765310 0.342956930 0.692216890
0.541374830 0.268957670 0.582216350
0.829597850 0.779006110 0.699062860
0.121639550 0.365685620 0.672814650
0.181807100 0.646595710 0.631591260
0.651826070 0.514624600 0.761267870
0.413048730 0.644857860 0.786749610
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
0.615263330 0.226755280 0.559645190
0.080384780 0.014443250 0.618987300
0.768860800 0.857818110 0.695049400
0.148768680 0.269034660 0.674553170
0.122007720 0.612716210 0.661743110
0.750461110 0.532743670 0.762072310
0.503779200 0.614101020 0.799160760
0.411328850 0.648845860 0.742588390
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
0.30189085 0.08742813 0.60847519
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34387367 0.34684470 0.53662497
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33601007 0.58948249 0.61938228
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34525273 0.83748910 0.53956144
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81309240 0.12272217 0.61696549
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83678022 0.35326787 0.53591948
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82003100 0.65754114 0.65065427
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84014012 0.85699645 0.54455462
0.96547936 0.38682490 0.65074875
0.54017438 0.21552603 0.64917617
0.57570278 0.50782036 0.69802163
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30217319 0.18688942 0.55224224
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35865343 0.43573963 0.59533616
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19682839 0.40690117 0.51366464
0.26555304 0.07111707 0.35623112
0.15029494 0.07185854 0.63683275
0.01222659 0.14555803 0.33606318
0.89541921 0.23173495 0.65851971
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38403313 0.68868538 0.56616493
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37502227 0.94412354 0.59131575
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18619275 0.86197650 0.51949511
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92424426 0.53800292 0.67929939
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78437837 0.20080768 0.55605872
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92118771 0.42926642 0.58587298
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70444229 0.43609534 0.51437443
0.75702362 0.09836793 0.35976715
0.66757165 0.10073842 0.65148321
0.50647960 0.18682321 0.33786089
0.39217245 0.14706749 0.66217194
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83797669 0.71920870 0.58514729
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88542497 0.97919737 0.59391945
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69176835 0.90684378 0.51918196
0.77443933 0.62289303 0.35971680
0.67313595 0.57972543 0.64997251
0.51840493 0.68231364 0.33415625
0.42991838 0.58564338 0.67838591
0.55576531 0.34295693 0.69221689
0.54137483 0.26895767 0.58221635
0.82959785 0.77900611 0.69906286
0.12163955 0.36568562 0.67281465
0.18180710 0.64659571 0.63159126
0.65182607 0.51462460 0.76126787
0.41304873 0.64485786 0.78674961
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
0.61526333 0.22675528 0.55964519
0.08038478 0.01444325 0.61898730
0.76886080 0.85781811 0.69504940
0.14876868 0.26903466 0.67455317
0.12200772 0.61271621 0.66174311
0.75046111 0.53274367 0.76207231
0.50377920 0.61410102 0.79916076
0.41132885 0.64884586 0.74258839
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94172105 0.85192768 14.25516204
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35081508 3.37976575 12.57187808
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27418965 5.74410602 14.51068985
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36425308 8.16076179 12.64067276
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92303254 1.19584410 14.45407007
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15385423 3.44235517 12.55535008
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99064447 6.40729128 15.24332003
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18659417 8.35084765 12.75765138
9.40793984 3.76934561 15.24553348
5.26363201 2.10015460 15.20869157
5.60983211 4.94836409 16.35302738
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94447226 1.82111031 12.93775448
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49483379 4.24598639 13.94734505
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91795882 3.96497521 12.03397081
2.58763380 0.69298749 8.34566869
1.46452199 0.70021261 14.91951388
0.11913981 1.41836402 7.87318064
8.72525132 2.25809951 15.42758904
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.74214171 6.71077072 13.26393081
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65433701 9.19984189 13.85315617
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81432174 8.39937485 12.17056520
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00613183 5.24247261 15.91440873
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64323384 1.95673429 13.02716575
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97634783 4.18290936 13.72564470
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86431110 4.24945254 12.05059955
7.37668040 0.95852859 8.42850966
6.50503178 0.98162740 15.26274017
4.93529930 1.82046514 7.91529682
3.82145385 1.43307268 15.51315232
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.16551302 7.00819972 13.70864346
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62786424 9.54161252 13.91415482
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74081217 8.83657598 12.16322882
7.54638465 6.06966901 8.42733008
6.55925210 5.64903010 15.22734797
5.05150353 6.64868245 7.82850569
4.18926227 5.70669650 15.89300802
5.41555503 3.34188207 16.21703579
5.27532958 2.62080960 13.63997834
8.08386692 7.59088482 16.37742098
1.18529470 3.56335770 15.76248632
1.77158656 6.30063551 14.79671793
6.35160181 5.01466678 17.83474005
4.02487900 6.28370134 18.43171810
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
5.99532277 2.20957601 13.11118842
0.78329502 0.14073965 14.50143639
7.49202567 8.35885417 16.28339493
1.44964962 2.62155982 15.80321581
1.18888227 5.97050282 15.50310582
7.31273320 5.19122480 17.85358622
4.90898573 5.98399685 18.72248255
4.00811994 6.32256169 17.39712317
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237357E+04 (-0.2386621E+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 = 46042.71130469
-Hartree energ DENC = -76147.47332435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20321799
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01988769
eigenvalues EBANDS = -1931.16378103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.35722141 eV
energy without entropy = 4237.33733371 energy(sigma->0) = 4237.35059217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4663879E+04 (-0.4567350E+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 = 46042.71130469
-Hartree energ DENC = -76147.47332435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20321799
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01531219
eigenvalues EBANDS = -6595.03773899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.52131206 eV
energy without entropy = -426.53662425 energy(sigma->0) = -426.52641612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5158883E+03 (-0.5136269E+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 = 46042.71130469
-Hartree energ DENC = -76147.47332435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20321799
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160294
eigenvalues EBANDS = -7110.92234337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.40962568 eV
energy without entropy = -942.42122863 energy(sigma->0) = -942.41349333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1240921E+02 (-0.1236187E+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 = 46042.71130469
-Hartree energ DENC = -76147.47332435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20321799
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159799
eigenvalues EBANDS = -7123.33154417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.81883144 eV
energy without entropy = -954.83042943 energy(sigma->0) = -954.82269744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4098567E+00 (-0.4092989E+00)
number of electron 559.9999870 magnetization
augmentation part 51.8940584 magnetization
Broyden mixing:
rms(total) = 0.81274E+01 rms(broyden)= 0.81218E+01
rms(prec ) = 0.84390E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -76147.47332435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20321799
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159786
eigenvalues EBANDS = -7123.74140075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22868815 eV
energy without entropy = -955.24028601 energy(sigma->0) = -955.23255410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081391E+03 (-0.4706244E+02)
number of electron 559.9999898 magnetization
augmentation part 42.2510667 magnetization
Broyden mixing:
rms(total) = 0.37632E+01 rms(broyden)= 0.37609E+01
rms(prec ) = 0.37958E+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 = 46042.71130469
-Hartree energ DENC = -77449.98063933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.11108518
PAW double counting = 45922.46566019 -45525.84402643
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5773.28175453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08960339 eV
energy without entropy = -847.10119924 energy(sigma->0) = -847.09346867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4617674E+00 (-0.1441927E+01)
number of electron 559.9999900 magnetization
augmentation part 41.5694799 magnetization
Broyden mixing:
rms(total) = 0.14606E+01 rms(broyden)= 0.14604E+01
rms(prec ) = 0.14885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.2783 1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77656.72615059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.24202089
PAW double counting = 65602.53503197 -65205.59206881
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5577.52674100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62783597 eV
energy without entropy = -846.63943186 energy(sigma->0) = -846.63170127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3315651E+00 (-0.9756779E-01)
number of electron 559.9999899 magnetization
augmentation part 41.7835434 magnetization
Broyden mixing:
rms(total) = 0.59395E+00 rms(broyden)= 0.59393E+00
rms(prec ) = 0.61118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
1.0853 1.0853 2.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77752.21716589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.17777974
PAW double counting = 75625.15295253 -75228.26712653
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5485.58278230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29627087 eV
energy without entropy = -846.30786676 energy(sigma->0) = -846.30013617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4466310E-01 (-0.4116516E-01)
number of electron 559.9999899 magnetization
augmentation part 41.7075265 magnetization
Broyden mixing:
rms(total) = 0.85739E-01 rms(broyden)= 0.85691E-01
rms(prec ) = 0.96366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
2.5232 1.0345 1.0345 1.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77874.68935246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04935956
PAW double counting = 83453.29777368 -83056.99127400
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5368.35818613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25160777 eV
energy without entropy = -846.26320367 energy(sigma->0) = -846.25547307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6225045E-02 (-0.7425840E-02)
number of electron 559.9999899 magnetization
augmentation part 41.6653800 magnetization
Broyden mixing:
rms(total) = 0.61229E-01 rms(broyden)= 0.61201E-01
rms(prec ) = 0.69312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
2.5548 1.6124 1.0198 1.0198 0.6531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77897.63631826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61443339
PAW double counting = 83071.01399483 -82674.67215780
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5346.01785657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25783281 eV
energy without entropy = -846.26942871 energy(sigma->0) = -846.26169811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5289587E-03 (-0.6489165E-03)
number of electron 559.9999899 magnetization
augmentation part 41.6783962 magnetization
Broyden mixing:
rms(total) = 0.35300E-01 rms(broyden)= 0.35297E-01
rms(prec ) = 0.44030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.5147 2.2037 1.0330 1.0330 1.0111 1.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77907.83926177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71366668
PAW double counting = 82862.36754177 -82465.94718688
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5335.99213522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25730385 eV
energy without entropy = -846.26889975 energy(sigma->0) = -846.26116915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.6261593E-03 (-0.7124553E-03)
number of electron 559.9999899 magnetization
augmentation part 41.6785225 magnetization
Broyden mixing:
rms(total) = 0.11986E-01 rms(broyden)= 0.11973E-01
rms(prec ) = 0.21236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
2.9262 2.5228 1.1397 1.1397 0.9063 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77924.88166096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86080845
PAW double counting = 82526.48734930 -82129.99915509
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5319.16534330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25793001 eV
energy without entropy = -846.26952592 energy(sigma->0) = -846.26179531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3121870E-02 (-0.4570997E-03)
number of electron 559.9999899 magnetization
augmentation part 41.6835348 magnetization
Broyden mixing:
rms(total) = 0.13785E-01 rms(broyden)= 0.13779E-01
rms(prec ) = 0.17967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
3.1238 2.5437 1.1242 1.1242 1.1462 1.1462 0.8938 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77937.57797846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93187911
PAW double counting = 82414.01633938 -82017.47739141
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5306.59397208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26105188 eV
energy without entropy = -846.27264779 energy(sigma->0) = -846.26491718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4121273E-02 (-0.3150757E-03)
number of electron 559.9999899 magnetization
augmentation part 41.6835272 magnetization
Broyden mixing:
rms(total) = 0.98593E-02 rms(broyden)= 0.98506E-02
rms(prec ) = 0.12679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
3.4044 2.4786 2.0265 1.1492 1.1492 1.0390 0.9175 1.0075 1.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77945.05614203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95723611
PAW double counting = 82459.22106814 -82062.67954890
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5299.14785806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26517315 eV
energy without entropy = -846.27676906 energy(sigma->0) = -846.26903846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4628500E-02 (-0.1225063E-03)
number of electron 559.9999899 magnetization
augmentation part 41.6808046 magnetization
Broyden mixing:
rms(total) = 0.36954E-02 rms(broyden)= 0.36890E-02
rms(prec ) = 0.56711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6953
4.7074 2.7294 2.4986 1.0973 1.0973 1.0649 1.0649 0.9162 0.9162 0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77953.15476897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99393427
PAW double counting = 82554.27122226 -82157.73923570
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5291.08102509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26980165 eV
energy without entropy = -846.28139756 energy(sigma->0) = -846.27366696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2464409E-02 (-0.4347648E-04)
number of electron 559.9999899 magnetization
augmentation part 41.6798882 magnetization
Broyden mixing:
rms(total) = 0.39165E-02 rms(broyden)= 0.39152E-02
rms(prec ) = 0.46039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
5.2898 2.8291 2.4727 1.0451 1.0451 1.2270 1.0091 1.0091 1.1179 0.8665
0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77957.73630638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99884301
PAW double counting = 82578.38361103 -82181.85503443
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5286.50345088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27226606 eV
energy without entropy = -846.28386197 energy(sigma->0) = -846.27613136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1055585E-02 (-0.2740368E-04)
number of electron 559.9999899 magnetization
augmentation part 41.6798669 magnetization
Broyden mixing:
rms(total) = 0.28156E-02 rms(broyden)= 0.28133E-02
rms(prec ) = 0.32782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6875
5.5735 2.8088 2.4618 1.3210 1.0195 1.0195 1.1499 1.1499 1.0430 1.0430
0.8300 0.8300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77958.93366070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99371311
PAW double counting = 82564.10567203 -82167.57819536
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5285.30092232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27332165 eV
energy without entropy = -846.28491755 energy(sigma->0) = -846.27718695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.6604847E-03 (-0.3567524E-05)
number of electron 559.9999899 magnetization
augmentation part 41.6802391 magnetization
Broyden mixing:
rms(total) = 0.15104E-02 rms(broyden)= 0.15102E-02
rms(prec ) = 0.19054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8371
6.6876 3.1148 2.4801 2.4801 0.9560 0.9560 1.1729 1.1729 0.8670 1.0315
1.0315 0.9659 0.9659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77959.59249508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99059759
PAW double counting = 82552.83385719 -82156.30651619
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.63949723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27398213 eV
energy without entropy = -846.28557804 energy(sigma->0) = -846.27784744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.6340245E-03 (-0.4092072E-05)
number of electron 559.9999899 magnetization
augmentation part 41.6804976 magnetization
Broyden mixing:
rms(total) = 0.74951E-03 rms(broyden)= 0.74877E-03
rms(prec ) = 0.91900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8416
7.0780 3.3586 2.5733 2.4837 0.9784 0.9784 1.1830 1.1830 1.0933 1.0933
1.0203 1.0203 0.8695 0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77960.38380335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98785528
PAW double counting = 82545.42951138 -82148.90319037
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.84506070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27461616 eV
energy without entropy = -846.28621206 energy(sigma->0) = -846.27848146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.1194190E-03 (-0.3744437E-05)
number of electron 559.9999899 magnetization
augmentation part 41.6803432 magnetization
Broyden mixing:
rms(total) = 0.71124E-03 rms(broyden)= 0.70993E-03
rms(prec ) = 0.79502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8037
7.3438 3.5235 2.7815 2.4838 1.2145 1.2145 0.9732 0.9732 1.1292 1.1292
0.9392 0.9392 0.8862 0.8862 0.6387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77960.56479173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98997879
PAW double counting = 82546.89246050 -82150.36599962
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.66645510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27473558 eV
energy without entropy = -846.28633148 energy(sigma->0) = -846.27860088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4549014E-04 (-0.3564867E-06)
number of electron 559.9999899 magnetization
augmentation part 41.6804444 magnetization
Broyden mixing:
rms(total) = 0.62132E-03 rms(broyden)= 0.62128E-03
rms(prec ) = 0.67124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8062
7.3898 3.6954 2.7958 2.4526 1.6265 0.9654 0.9654 1.1923 1.1923 0.9622
0.9622 1.0500 1.0500 0.8622 0.8688 0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77960.62374860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99011126
PAW double counting = 82545.77678909 -82149.24933180
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.60867260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27478107 eV
energy without entropy = -846.28637697 energy(sigma->0) = -846.27864637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2426969E-04 (-0.2361649E-06)
number of electron 559.9999899 magnetization
augmentation part 41.6804725 magnetization
Broyden mixing:
rms(total) = 0.28968E-03 rms(broyden)= 0.28955E-03
rms(prec ) = 0.32529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8850
7.7668 4.5995 2.9295 2.4974 2.2257 0.9762 0.9762 1.1574 1.1574 1.0520
1.0405 0.8560 0.8560 1.0134 1.0134 0.9635 0.9635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77960.66249731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99060052
PAW double counting = 82548.10339781 -82151.57531964
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.57105831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27480534 eV
energy without entropy = -846.28640124 energy(sigma->0) = -846.27867064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1179781E-04 (-0.1733967E-06)
number of electron 559.9999899 magnetization
augmentation part 41.6804331 magnetization
Broyden mixing:
rms(total) = 0.12829E-03 rms(broyden)= 0.12810E-03
rms(prec ) = 0.14816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8775
7.7475 4.7680 2.8552 2.4890 2.4434 1.4439 0.9847 0.9847 1.1063 1.1063
1.1681 1.1681 0.9937 0.9937 0.9833 0.8559 0.8519 0.8519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77960.72284928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99144175
PAW double counting = 82548.88049761 -82152.35207287
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.51190594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27481713 eV
energy without entropy = -846.28641304 energy(sigma->0) = -846.27868244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2516659E-05 (-0.6660695E-07)
number of electron 559.9999899 magnetization
augmentation part 41.6804331 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.71130469
-Hartree energ DENC = -77960.75147002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99179445
PAW double counting = 82549.18225232 -82152.65404784
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.48342016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27481965 eV
energy without entropy = -846.28641556 energy(sigma->0) = -846.27868495
--------------------------------------------------------------------------------------------------------
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 -90.3300 2 -90.3118 3 -90.2124 4 -89.9594 5 -90.1027
6 -90.2299 7 -90.4146 8 -90.2052 9 -90.2552 10 -90.2597
11 -89.9329 12 -90.4718 13 -90.2177 14 -90.3627 15 -90.4657
16 -90.2942 17 -91.2267 18 -89.9727 19 -90.4019 20 -90.2016
21 -90.4982 22 -90.2550 23 -90.1863 24 -90.7286 25 -89.9529
26 -90.5889 27 -90.1960 28 -91.2491 29 -90.8360 30 -90.6167
31 -90.7773 32 -75.4464 33 -76.3477 34 -76.1622 35 -76.0414
36 -76.4584 37 -76.1438 38 -76.1546 39 -75.9208 40 -76.0678
41 -76.2519 42 -76.0772 43 -75.7652 44 -76.2106 45 -76.3479
46 -76.2138 47 -76.8097 48 -75.4739 49 -76.0141 50 -76.1144
51 -76.1521 52 -76.4285 53 -76.2289 54 -76.1700 55 -76.2167
56 -76.0564 57 -76.3262 58 -76.0577 59 -76.3721 60 -76.1383
61 -76.0905 62 -76.6208 63 -75.4753 64 -76.5173 65 -76.1442
66 -76.9765 67 -76.5098 68 -76.4393 69 -76.1291 70 -76.6395
71 -76.0791 72 -76.3953 73 -76.0633 74 -76.5691 75 -76.2857
76 -76.7908 77 -76.3006 78 -76.3599 79 -75.4988 80 -76.1232
81 -76.1002 82 -76.5949 83 -76.4943 84 -76.2550 85 -76.1721
86 -76.9883 87 -76.0557 88 -76.5864 89 -76.0462 90 -76.5226
91 -76.1939 92 -76.3331 93 -76.2018 94 -76.4368 95 -76.5484
96 -76.5218 97 -76.3853 98 -76.3758 99 -76.0349 100 -76.3910
101 -74.4622 102 -38.9335 103 -40.6665 104 -38.9695 105 -40.6239
106 -38.9463 107 -40.7125 108 -38.9740 109 -40.6953 110 -40.4743
111 -40.3793 112 -40.6080 113 -40.2492 114 -40.1175 115 -40.5638
116 -38.5812 117 -38.0857
E-fermi : -1.0906 XC(G=0): -6.1386 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8918 2.00000
3 -21.8800 2.00000
4 -21.7914 2.00000
5 -21.6677 2.00000
6 -21.6332 2.00000
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250 -3.2930 2.00000
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255 -3.1795 2.00000
256 -3.1717 2.00000
257 -3.1476 2.00000
258 -3.1171 2.00000
259 -3.0951 2.00000
260 -3.0907 2.00000
261 -3.0673 2.00000
262 -3.0447 2.00000
263 -3.0179 2.00000
264 -3.0060 2.00000
265 -2.9917 2.00000
266 -2.9781 2.00000
267 -2.9563 2.00000
268 -2.8831 2.00000
269 -2.8541 2.00000
270 -2.8207 2.00000
271 -2.7702 2.00000
272 -2.7406 2.00000
273 -2.7060 2.00000
274 -2.6722 2.00000
275 -2.5671 2.00000
276 -2.5102 2.00000
277 -2.5079 2.00000
278 -2.4674 2.00000
279 -2.4321 2.00000
280 -1.2590 2.00007
281 2.4917 -0.00000
282 3.1246 -0.00000
283 3.6074 -0.00000
284 3.9396 -0.00000
285 4.3296 0.00000
286 4.4601 0.00000
287 4.4938 0.00000
288 4.5278 0.00000
289 4.5791 0.00000
290 4.7947 0.00000
291 4.8517 0.00000
292 4.9429 0.00000
293 5.1529 0.00000
294 5.1806 0.00000
295 5.2259 0.00000
296 5.2844 0.00000
297 5.3367 0.00000
298 5.3834 0.00000
299 5.4382 0.00000
300 5.5082 0.00000
301 5.5965 0.00000
302 5.6503 0.00000
303 5.7013 0.00000
304 5.7208 0.00000
305 5.8042 0.00000
306 5.8688 0.00000
307 5.9357 0.00000
308 6.0186 0.00000
309 6.0457 0.00000
310 6.0952 0.00000
311 6.1973 0.00000
312 6.2113 0.00000
313 6.2251 0.00000
314 6.2362 0.00000
315 6.3139 0.00000
316 6.3329 0.00000
317 6.3617 0.00000
318 6.4051 0.00000
319 6.4205 0.00000
320 6.4375 0.00000
321 6.5268 0.00000
322 6.5488 0.00000
323 6.5977 0.00000
324 6.6105 0.00000
325 6.6139 0.00000
326 6.6476 0.00000
327 6.6513 0.00000
328 6.7546 0.00000
329 6.7570 0.00000
330 6.7849 0.00000
331 6.8019 0.00000
332 6.8176 0.00000
333 6.8732 0.00000
334 6.8867 0.00000
335 6.8979 0.00000
336 6.9282 0.00000
337 6.9635 0.00000
338 7.0012 0.00000
339 7.0235 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9634 2.00000
3 -21.8143 2.00000
4 -21.7628 2.00000
5 -21.7159 2.00000
6 -21.6228 2.00000
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337 6.9901 0.00000
338 7.0136 0.00000
339 7.0489 0.00000
--------------------------------------------------------------------------------------------------------
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 26.810 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.810 37.417 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.000 -0.000 4.284 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.005 7.989 -0.000 0.000 14.910 -0.001 0.000
-0.001 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.017 0.076 -0.081 -0.008 -0.033
-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 -1.969 -0.016 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
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-0.033 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 57614.48995 57518.28857-69090.25572 -42.30394 394.32112 -149.72917
Hartree 67545.21536 67214.91423-56799.30371 12.24628 440.65531 -97.44918
E(xc) -2610.98932 -2609.67965 -2611.00878 0.67812 -0.12323 -0.48451
Local ************************117983.18415 44.70681 -855.27146 212.84446
n-local -800.49390 -794.18994 -781.17571 -10.14749 -5.40705 1.52633
augment 335.24108 332.12142 329.91781 0.29572 1.89074 1.97182
Kinetic 10529.38870 10480.18666 10442.57501 3.52125 28.88063 27.73070
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8639694 -22.1838124 -42.4697455 8.9967668 4.9460575 -3.5895606
in kB -12.1461329 -15.9777054 -30.5884790 6.4798460 3.5623566 -2.5853510
external PRESSURE = -19.5707724 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
-----------------------------------------------------------------------------------------------
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-.610E+02 0.161E+02 -.930E+03 0.388E+02 -.248E+02 0.958E+03 0.220E+02 0.910E+01 -.285E+02 -.153E-03 0.676E-04 0.870E-03
0.139E+03 -.112E+03 -.762E+03 -.175E+03 0.122E+03 0.784E+03 0.347E+02 -.102E+02 -.235E+02 -.613E-03 0.217E-03 0.953E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.107E-04 -.464E-04 -.268E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.140E-04 -.149E-04 -.116E-03
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.789E-07 -.138E-04 -.233E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.104E-04 0.471E-04 -.136E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.536E-05 -.491E-04 -.101E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.292E-04 -.234E-04 -.854E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.237E-04 -.334E-04 0.155E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.202E-04 0.556E-04 -.984E-04
-.324E+02 0.403E+02 -.279E+02 0.381E+02 -.435E+02 0.235E+02 -.564E+01 0.316E+01 0.438E+01 0.432E-04 -.474E-04 0.991E-06
0.457E+02 0.552E+02 -.961E+02 -.516E+02 -.599E+02 0.928E+02 0.583E+01 0.470E+01 0.331E+01 0.272E-04 -.186E-04 0.746E-04
0.467E+02 -.760E+02 -.145E+03 -.515E+02 0.825E+02 0.145E+03 0.492E+01 -.658E+01 0.532E+00 -.205E-04 -.670E-04 0.106E-03
-.240E+02 0.751E+02 -.162E+03 0.264E+02 -.829E+02 0.163E+03 -.238E+01 0.779E+01 -.460E+00 0.150E-04 0.551E-04 0.182E-03
0.380E+02 -.277E+01 -.193E+03 -.429E+02 0.527E-01 0.199E+03 0.510E+01 0.264E+01 -.595E+01 0.206E-04 0.361E-04 0.167E-03
-.913E+02 -.135E+02 -.153E+03 0.991E+02 0.150E+02 0.154E+03 -.801E+01 -.141E+01 -.450E+00 0.388E-04 0.340E-04 0.107E-03
-.550E+02 0.593E+01 -.151E+03 0.621E+02 -.827E+01 0.153E+03 -.727E+01 0.249E+01 -.271E+01 -.109E-03 0.320E-04 0.981E-04
0.254E+02 -.363E+02 -.866E+02 -.260E+02 0.368E+02 0.825E+02 0.529E+00 -.420E+00 0.635E+01 -.699E-04 0.527E-04 0.214E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.478E+02 0.949E+02 -.142E-13 0.576E-12 -.199E-12 0.139E+03 0.479E+02 -.949E+02 -.700E-03 0.472E-03 0.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.020150 0.089954 0.055312
3.62532 1.19678 7.19420 -0.071568 -0.051672 -0.082354
2.94172 0.85193 14.25516 -0.033384 -0.010384 -0.005925
0.96230 3.86229 3.50492 -0.005576 -0.035125 -0.031595
0.89405 3.71081 10.83523 -0.054819 0.499335 -0.557972
3.40850 3.60253 5.35461 -0.014779 0.018142 -0.089772
3.35082 3.37977 12.57188 0.031571 -0.042800 -0.130294
1.23929 6.13935 8.94711 -0.099399 -0.206577 0.201464
3.68274 6.07182 7.18273 -0.022817 -0.000726 0.027581
3.27419 5.74411 14.51069 -0.080670 -0.001732 -0.194323
1.08982 8.71998 3.43246 -0.000648 -0.011141 -0.048720
0.84398 8.52481 10.85858 0.470769 -0.224221 -0.010791
3.48793 8.48349 5.35145 -0.013414 -0.031441 -0.096443
3.36425 8.16076 12.64067 0.039894 -0.029784 -0.076750
6.07189 1.67656 9.05853 0.016386 -0.043373 -0.212501
8.45604 0.95268 7.21879 0.069381 -0.031191 -0.116860
7.92303 1.19584 14.45407 -0.038039 0.014371 0.035310
5.79779 3.58460 3.47826 0.035844 -0.019149 -0.024341
5.83046 4.12716 10.79817 -0.302053 0.842831 -0.238764
8.23616 3.37556 5.37470 0.017615 0.058870 -0.095157
8.15385 3.44236 12.55535 0.050368 0.062713 -0.019205
6.14379 6.60354 9.02142 -0.063744 -0.080465 0.107092
8.51838 5.88055 7.14556 0.053527 0.020444 0.015283
7.99064 6.40729 15.24332 0.087413 0.064397 0.002939
5.86898 8.46188 3.45629 0.037906 -0.001016 -0.007659
5.73321 9.00119 10.85066 0.320048 -0.656179 0.554068
8.33456 8.27454 5.30321 0.004099 0.004986 -0.120329
8.18659 8.35085 12.75765 0.015758 -0.004402 0.038275
9.40794 3.76935 15.24553 0.052883 0.106123 -0.053280
5.26363 2.10015 15.20869 0.077140 -0.088497 -0.058857
5.60983 4.94836 16.35303 0.014765 -0.051646 -0.480946
0.68013 0.15666 2.41968 -0.010056 -0.017637 0.021436
0.77674 0.28839 10.27115 -0.110569 -0.022640 -0.006905
2.92021 2.35439 6.28671 0.004846 0.004692 0.039877
2.94447 1.82111 12.93775 -0.066061 -0.056972 -0.081620
1.48725 2.62644 2.51923 0.005755 0.039996 0.013145
1.50449 2.70336 9.72062 -0.029227 -0.157634 -0.067414
4.05737 4.77897 6.27447 0.023470 -0.070790 -0.004484
3.49483 4.24599 13.94735 -0.059936 0.030370 -0.039518
4.51547 3.01862 4.31122 0.028604 -0.022144 0.015008
4.35234 3.66185 11.25916 -0.511232 -0.653569 1.257036
2.15280 4.25210 4.55288 -0.036699 0.019943 0.022928
1.91796 3.96498 12.03397 0.017114 0.004452 0.006287
2.58763 0.69299 8.34567 0.017598 -0.004785 -0.009476
1.46452 0.70021 14.91951 -0.101698 -0.002205 0.010052
0.11914 1.41836 7.87318 -0.029222 0.024546 -0.014383
8.72525 2.25810 15.42759 -0.002053 -0.037396 0.039006
0.47749 5.07869 2.56876 -0.005352 -0.016518 0.026711
0.67346 5.14452 10.10211 -0.268168 0.150953 -0.440533
2.98699 7.24018 6.28258 -0.014241 0.046191 -0.003501
3.74214 6.71077 13.26393 0.095818 -0.018861 0.015746
1.59822 7.43957 2.49717 0.002945 0.001028 0.022993
1.38621 7.59228 9.65365 -0.048541 0.126555 0.019384
4.09230 9.67716 6.28416 0.019814 -0.024572 0.027374
3.65434 9.19984 13.85316 0.025384 -0.004651 -0.011349
4.62673 7.89546 4.34654 0.010926 0.003160 0.034795
4.26854 8.48829 11.32903 0.136978 -0.075884 0.004451
2.25809 9.11915 4.50065 -0.015764 0.025661 0.035003
1.81432 8.39937 12.17057 0.029370 -0.101900 0.004910
2.68258 5.63446 8.39551 0.057066 0.020840 -0.061775
0.26254 6.26723 7.65904 -0.008403 0.061188 -0.071414
9.00613 5.24247 15.91441 0.040434 0.090291 0.048038
5.41966 9.63397 2.44706 0.011428 -0.016125 0.015180
5.59094 0.79048 10.34187 0.078747 -0.056099 0.247699
7.94797 1.90773 6.00750 -0.025229 0.021406 0.045155
7.64323 1.95673 13.02717 0.003162 0.027613 0.001069
6.32127 2.31611 2.53522 -0.017141 0.024229 0.011667
6.40232 3.17232 9.60885 0.082657 -0.057200 0.190434
8.54868 4.34355 6.64167 -0.012010 -0.086295 -0.029151
8.97635 4.18291 13.72564 0.036746 -0.035603 0.001209
9.48451 3.21744 4.35364 0.049095 -0.033758 0.004976
9.20524 3.18990 11.41077 1.094807 -0.326801 -1.729046
6.96219 3.95791 4.55639 -0.038905 0.012486 0.018941
6.86431 4.24945 12.05060 0.030393 0.004145 0.015532
7.37668 0.95853 8.42851 -0.088291 0.025479 0.084556
6.50503 0.98163 15.26274 -0.109762 -0.026654 -0.060484
4.93530 1.82047 7.91530 0.075188 0.015490 0.089519
3.82145 1.43307 15.51315 0.002360 -0.005168 -0.075241
5.38295 4.77343 2.47535 -0.005436 -0.004317 -0.004062
5.71103 5.65066 10.26152 -0.193908 0.065462 -0.336932
8.03299 6.78748 5.88898 -0.031766 0.037627 0.007421
8.16551 7.00820 13.70864 0.170783 0.034592 0.046206
6.36138 7.17899 2.51733 0.011428 0.019725 0.015872
6.30128 8.10329 9.62575 -0.000666 0.123010 -0.048789
8.65088 9.21306 6.59520 0.011586 -0.022399 0.025204
8.62786 9.54161 13.91415 0.027395 -0.028398 -0.018398
9.58184 8.14126 4.28272 0.058545 -0.027381 0.020664
9.10970 8.08260 11.38462 -0.695513 0.444943 1.657777
7.06457 8.87128 4.48811 -0.052950 0.040727 0.003170
6.74081 8.83658 12.16323 -0.002235 0.021947 -0.002820
7.54638 6.06967 8.42733 -0.023186 -0.007553 -0.000125
6.55925 5.64903 15.22735 0.089798 -0.259725 -0.265288
5.05150 6.64868 7.82851 0.008979 0.021589 -0.041199
4.18926 5.70670 15.89301 0.142237 0.031126 0.314199
5.41556 3.34188 16.21704 0.282163 -0.144767 -0.116146
5.27533 2.62081 13.63998 0.039099 -0.180097 0.019962
8.08387 7.59088 16.37742 -0.025967 -0.050596 -0.127597
1.18529 3.56336 15.76249 0.029543 0.003709 -0.023191
1.77159 6.30064 14.79672 0.028165 0.090641 0.144916
6.35160 5.01467 17.83474 -0.263521 0.429851 -0.130403
4.02488 6.28370 18.43172 -0.454518 0.324606 -1.089452
0.98784 1.10046 2.51593 0.003430 -0.015429 -0.014615
1.92887 2.91052 1.70251 0.007631 -0.015606 -0.006794
0.91756 5.97300 2.56970 0.010324 0.009692 -0.012405
2.02938 7.68826 1.66312 0.000680 -0.016301 0.003229
5.75480 0.82636 2.53414 0.003753 -0.013884 -0.029263
6.69750 2.58163 1.68004 0.000280 -0.011629 0.000312
5.75744 5.69562 2.54052 0.013619 0.016763 -0.012448
6.75099 7.43171 1.66419 0.004465 -0.020171 0.002899
5.99532 2.20958 13.11119 -0.019009 -0.012303 -0.065574
0.78330 0.14074 14.50144 -0.068556 -0.043336 -0.017628
7.49203 8.35885 16.28339 0.073473 -0.079784 0.015939
1.44965 2.62156 15.80322 0.034610 -0.033330 0.009051
1.18888 5.97050 15.50311 0.217931 -0.075133 0.163016
7.31273 5.19122 17.85359 -0.245116 0.144465 -0.104206
4.90899 5.98400 18.72248 -0.149012 0.147782 -0.287843
4.00812 6.32256 17.39712 -0.025314 0.044380 2.337024
-----------------------------------------------------------------------------------
total drift: 0.033018 0.093274 0.059983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2748196508 eV
energy without entropy= -846.2864155571 energy(sigma->0) = -846.27868495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.993 0.509 2.134
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 0.929 0.475 2.009
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.964 0.492 2.076
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.980 0.511 2.113
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 2.051
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.946 0.470 2.036
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
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 2.061
30 0.629 0.982 0.499 2.110
31 0.618 0.948 0.474 2.040
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 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.004 0.005 4.240
47 1.236 2.963 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 2.986 0.006 4.226
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 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.990 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 2.948 0.006 4.195
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 2.991 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.240 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.245 2.972 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 1.230 2.973 0.005 4.207
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 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 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 2.992 0.006 4.239
93 1.231 3.007 0.005 4.242
94 1.234 2.976 0.005 4.215
95 1.233 3.003 0.005 4.242
96 1.246 2.981 0.011 4.238
97 1.244 2.951 0.011 4.205
98 1.246 2.958 0.011 4.215
99 1.240 2.968 0.010 4.218
100 1.241 2.954 0.010 4.206
101 1.247 2.920 0.013 4.180
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 0.149 0.006 0.000 0.155
116 0.154 0.006 0.000 0.160
117 0.137 0.005 0.000 0.143
--------------------------------------------------
tot 108.10 239.33 16.12 363.55
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1080.640
User time (sec): 904.439
System time (sec): 176.201
Elapsed time (sec): 1081.171
Maximum memory used (kb): 942036.
Average memory used (kb): N/A
Minor page faults: 303900
Major page faults: 0
Voluntary context switches: 22468