./iterations/neb0_image04_iter27_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 04:29:46
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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
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 0.333 0.591 0.619- 39 1.62 99 1.64 51 1.65 94 1.68
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 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.62 55 1.62 57 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 0.122 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 0.816 0.656 0.651- 92 1.61 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 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.217 0.650- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.577 0.509 0.701- 95 1.62 92 1.62 100 1.67 94 1.75
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 0.357 0.437 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 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.379 0.688 0.564- 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- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.864 0.520- 12 1.63 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 0.925 0.539 0.679- 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 0.200 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 0.667 0.098 0.651- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.62 3 1.65
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 0.835 0.718 0.586- 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 0.887 0.978 0.594- 17 1.66 28 1.71
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 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.670 0.580 0.652- 24 1.61 31 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.426 0.591 0.680- 10 1.68 31 1.75
95 0.558 0.345 0.693- 30 1.61 31 1.62
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.176 0.645 0.629- 114 0.97 10 1.64
100 0.665 0.501 0.762- 115 0.98 31 1.67
101 0.410 0.653 0.786- 116 1.00 117 1.05
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 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.119 0.614 0.660- 99 0.97
115 0.762 0.528 0.766- 100 0.98
116 0.499 0.610 0.797- 101 1.00
117 0.407 0.655 0.741- 101 1.05
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
0.302681460 0.087866450 0.608659620
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343844280 0.347488600 0.536832380
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.333063340 0.591250210 0.619129090
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344201930 0.838555080 0.539198770
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813270990 0.121636860 0.616803200
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836652970 0.352931810 0.535845820
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.816486990 0.656427390 0.651041570
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839665220 0.856176720 0.544653370
0.965581570 0.387129250 0.650726350
0.542077320 0.217089370 0.650306780
0.576727410 0.509033930 0.701444900
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302335900 0.187020680 0.552105280
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357429640 0.437274950 0.595329840
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196449440 0.406790750 0.513809600
0.265553040 0.071117070 0.356231120
0.150635750 0.071783900 0.637286750
0.012226590 0.145558030 0.336063180
0.896112140 0.230843760 0.658316480
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.378845800 0.687751120 0.564406550
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374950770 0.943770300 0.591365460
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185211300 0.864445330 0.519664170
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924510670 0.539271240 0.679144740
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784217580 0.200446450 0.555935340
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920512730 0.428825300 0.585915710
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704120430 0.436033520 0.514486450
0.757023620 0.098367930 0.359767150
0.667013780 0.098363670 0.651035150
0.506479600 0.186823210 0.337860890
0.393882080 0.148270540 0.662277250
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835462260 0.718276730 0.585652680
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886574420 0.978416550 0.593509970
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691458530 0.907018960 0.519217770
0.774439330 0.622893030 0.359716800
0.669988140 0.579515170 0.652069570
0.518404930 0.682313640 0.334156250
0.425949180 0.590637350 0.679784480
0.558393490 0.345232170 0.692945100
0.541903050 0.268571350 0.583259770
0.829151700 0.778748720 0.698629740
0.121325620 0.365719840 0.673010800
0.175552270 0.644809650 0.628547250
0.664843090 0.501121540 0.762407680
0.409987880 0.652972690 0.785733920
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
0.615013160 0.227725050 0.559865100
0.080994820 0.014404640 0.619007980
0.768484750 0.857367200 0.694910560
0.148710680 0.269161390 0.674675880
0.119383510 0.613545520 0.660318960
0.761925550 0.527578920 0.765645590
0.498924560 0.609608310 0.797333770
0.406763580 0.655439440 0.740857530
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
0.30268146 0.08786645 0.60865962
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34384428 0.34748860 0.53683238
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33306334 0.59125021 0.61912909
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34420193 0.83855508 0.53919877
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81327099 0.12163686 0.61680320
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83665297 0.35293181 0.53584582
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81648699 0.65642739 0.65104157
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83966522 0.85617672 0.54465337
0.96558157 0.38712925 0.65072635
0.54207732 0.21708937 0.65030678
0.57672741 0.50903393 0.70144490
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30233590 0.18702068 0.55210528
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35742964 0.43727495 0.59532984
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19644944 0.40679075 0.51380960
0.26555304 0.07111707 0.35623112
0.15063575 0.07178390 0.63728675
0.01222659 0.14555803 0.33606318
0.89611214 0.23084376 0.65831648
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37884580 0.68775112 0.56440655
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37495077 0.94377030 0.59136546
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18521130 0.86444533 0.51966417
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92451067 0.53927124 0.67914474
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78421758 0.20044645 0.55593534
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92051273 0.42882530 0.58591571
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70412043 0.43603352 0.51448645
0.75702362 0.09836793 0.35976715
0.66701378 0.09836367 0.65103515
0.50647960 0.18682321 0.33786089
0.39388208 0.14827054 0.66227725
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83546226 0.71827673 0.58565268
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88657442 0.97841655 0.59350997
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69145853 0.90701896 0.51921777
0.77443933 0.62289303 0.35971680
0.66998814 0.57951517 0.65206957
0.51840493 0.68231364 0.33415625
0.42594918 0.59063735 0.67978448
0.55839349 0.34523217 0.69294510
0.54190305 0.26857135 0.58325977
0.82915170 0.77874872 0.69862974
0.12132562 0.36571984 0.67301080
0.17555227 0.64480965 0.62854725
0.66484309 0.50112154 0.76240768
0.40998788 0.65297269 0.78573392
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
0.61501316 0.22772505 0.55986510
0.08099482 0.01440464 0.61900798
0.76848475 0.85736720 0.69491056
0.14871068 0.26916139 0.67467588
0.11938351 0.61354552 0.66031896
0.76192555 0.52757892 0.76564559
0.49892456 0.60960831 0.79733377
0.40676358 0.65543944 0.74085753
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94942500 0.85619881 14.25948281
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35052869 3.38604011 12.57673721
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.24547577 5.76133125 14.50475820
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35401375 8.17114904 12.63217624
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92477277 1.18526849 14.45026799
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15261427 3.43908049 12.55362440
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.95611051 6.39643854 15.25239357
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18196660 8.34285994 12.75996486
9.40893580 3.77231129 15.24500870
5.28217487 2.11538829 15.23517914
5.61981644 4.96018950 16.43322665
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94605776 1.82238935 12.93454583
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48290879 4.26094704 13.94719699
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91426621 3.96389924 12.03736689
2.58763380 0.69298749 8.34566869
1.46784295 0.69948529 14.93015005
0.11913981 1.41836402 7.87318064
8.73200345 2.24941547 15.42282783
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.69159471 6.70166699 13.22273604
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65364029 9.19639981 13.85432076
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80475817 8.42343192 12.17452588
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00872781 5.25483153 15.91078564
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64166705 1.95321435 13.02427525
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.96977061 4.17861095 13.72664576
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86117479 4.24885015 12.05322391
7.37668040 0.95852859 8.42850966
6.49959572 0.95848708 15.25224316
4.93529930 1.82046514 7.91529682
3.83811303 1.44479559 15.51561948
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.14101161 6.99911831 13.72048358
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63906485 9.53400396 13.90456165
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73779318 8.83828299 12.16406777
7.54638465 6.06966901 8.42733008
6.52857883 5.64698126 15.27647722
5.05150353 6.64868245 7.82850569
4.15058511 5.75535934 15.92577327
5.44116485 3.36405274 16.23409606
5.28047673 2.61704518 13.66442325
8.07951949 7.58837673 16.36727399
1.18223567 3.56369115 15.76708166
1.71063750 6.28323157 14.72540384
6.47844382 4.88308864 17.86144316
3.99505310 6.36277484 18.40792284
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
5.99288504 2.21902576 13.11634041
0.78923944 0.14036342 14.50192087
7.48836132 8.35446035 16.28014223
1.44908445 2.62279472 15.80609062
1.16331112 5.97858388 15.46974129
7.42444638 5.14089782 17.93729988
4.86168057 5.94021845 18.67968042
3.96363449 6.38681164 17.35657314
--------------------------------------------------------------------------------------------------------
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 426164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12098. 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 1364 (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) : 0.4232474E+04 (-0.2386007E+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 = 45919.74695937
-Hartree energ DENC = -76032.76363522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77583734
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01972539
eigenvalues EBANDS = -1927.36442715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.47437614 eV
energy without entropy = 4232.45465075 energy(sigma->0) = 4232.46780101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661178E+04 (-0.4566529E+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 = 45919.74695937
-Hartree energ DENC = -76032.76363522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77583734
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01611715
eigenvalues EBANDS = -6588.53896963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.70377458 eV
energy without entropy = -428.71989173 energy(sigma->0) = -428.70914696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133183E+03 (-0.5110542E+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 = 45919.74695937
-Hartree energ DENC = -76032.76363522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77583734
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -7101.85273620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.02206092 eV
energy without entropy = -942.03365830 energy(sigma->0) = -942.02592671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1229722E+02 (-0.1225028E+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 = 45919.74695937
-Hartree energ DENC = -76032.76363522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77583734
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -7114.14995208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.31927828 eV
energy without entropy = -954.33087419 energy(sigma->0) = -954.32314359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4044126E+00 (-0.4038441E+00)
number of electron 560.0000020 magnetization
augmentation part 51.8760674 magnetization
Broyden mixing:
rms(total) = 0.81135E+01 rms(broyden)= 0.81079E+01
rms(prec ) = 0.84257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -76032.76363522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77583734
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -7114.55436471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.72369092 eV
energy without entropy = -954.73528682 energy(sigma->0) = -954.72755622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080937E+03 (-0.4707573E+02)
number of electron 560.0000021 magnetization
augmentation part 42.2210493 magnetization
Broyden mixing:
rms(total) = 0.37574E+01 rms(broyden)= 0.37551E+01
rms(prec ) = 0.37900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77337.00901831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.62834057
PAW double counting = 45840.23479455 -45443.56042969
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5762.39943867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63002533 eV
energy without entropy = -846.64162120 energy(sigma->0) = -846.63389062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4575284E+00 (-0.1433773E+01)
number of electron 560.0000023 magnetization
augmentation part 41.5468231 magnetization
Broyden mixing:
rms(total) = 0.14585E+01 rms(broyden)= 0.14582E+01
rms(prec ) = 0.14864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.2760 1.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77543.21187518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.62165535
PAW double counting = 65378.09698243 -64981.05922465
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5567.09576110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17249688 eV
energy without entropy = -846.18409279 energy(sigma->0) = -846.17636219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3270863E+00 (-0.9668273E-01)
number of electron 560.0000023 magnetization
augmentation part 41.7571347 magnetization
Broyden mixing:
rms(total) = 0.59604E+00 rms(broyden)= 0.59603E+00
rms(prec ) = 0.61323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
1.0858 1.0858 2.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77640.00955230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.54818589
PAW double counting = 75316.33752953 -74919.35006081
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5473.84723912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84541055 eV
energy without entropy = -845.85700646 energy(sigma->0) = -845.84927585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4119324E-01 (-0.4156256E-01)
number of electron 560.0000022 magnetization
augmentation part 41.6821693 magnetization
Broyden mixing:
rms(total) = 0.85918E-01 rms(broyden)= 0.85870E-01
rms(prec ) = 0.96325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
2.5198 1.3661 1.0329 1.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77764.50080791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42733197
PAW double counting = 83147.12919150 -82750.70991214
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5354.62574700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80421731 eV
energy without entropy = -845.81581321 energy(sigma->0) = -845.80808261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6097703E-02 (-0.7163298E-02)
number of electron 560.0000023 magnetization
augmentation part 41.6420060 magnetization
Broyden mixing:
rms(total) = 0.60852E-01 rms(broyden)= 0.60824E-01
rms(prec ) = 0.68993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
2.5520 1.6130 1.0205 1.0205 0.6564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77786.94674305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94699693
PAW double counting = 82726.59787392 -82330.14278602
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5332.74138304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81031501 eV
energy without entropy = -845.82191091 energy(sigma->0) = -845.81418031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6556600E-03 (-0.6515280E-03)
number of electron 560.0000023 magnetization
augmentation part 41.6538021 magnetization
Broyden mixing:
rms(total) = 0.34655E-01 rms(broyden)= 0.34652E-01
rms(prec ) = 0.43446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.5165 2.2191 1.0244 1.0244 1.0039 1.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77798.00977443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06202582
PAW double counting = 82518.33610575 -82121.80311726
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5321.87062550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80965935 eV
energy without entropy = -845.82125526 energy(sigma->0) = -845.81352465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2138959E-03 (-0.6715458E-03)
number of electron 560.0000023 magnetization
augmentation part 41.6541664 magnetization
Broyden mixing:
rms(total) = 0.11693E-01 rms(broyden)= 0.11682E-01
rms(prec ) = 0.21083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
2.9387 2.5179 1.1414 1.1414 0.9071 0.9146 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77815.54240306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21047375
PAW double counting = 82189.10496483 -81792.50387924
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5304.55475580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80987324 eV
energy without entropy = -845.82146915 energy(sigma->0) = -845.81373855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2592100E-02 (-0.4382524E-03)
number of electron 560.0000023 magnetization
augmentation part 41.6589833 magnetization
Broyden mixing:
rms(total) = 0.13441E-01 rms(broyden)= 0.13435E-01
rms(prec ) = 0.17720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
3.1057 2.5467 1.1479 1.1479 1.1485 1.1485 0.8880 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77828.84584781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28664899
PAW double counting = 82081.38919215 -81684.73907096
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5291.37911399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81246534 eV
energy without entropy = -845.82406125 energy(sigma->0) = -845.81633065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3769394E-02 (-0.3071105E-03)
number of electron 560.0000023 magnetization
augmentation part 41.6584254 magnetization
Broyden mixing:
rms(total) = 0.93524E-02 rms(broyden)= 0.93432E-02
rms(prec ) = 0.12266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
3.4356 2.4480 2.1438 1.1807 1.1807 0.9141 1.0284 1.0065 1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77836.79649037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31391688
PAW double counting = 82130.04942045 -81733.39901390
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.45979407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81623474 eV
energy without entropy = -845.82783065 energy(sigma->0) = -845.82010004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4557754E-02 (-0.1341277E-03)
number of electron 560.0000023 magnetization
augmentation part 41.6564262 magnetization
Broyden mixing:
rms(total) = 0.41809E-02 rms(broyden)= 0.41744E-02
rms(prec ) = 0.58654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
4.7099 2.7487 2.4861 1.0928 1.0928 1.0813 1.0813 0.9171 0.9171 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77845.65626510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35017264
PAW double counting = 82223.86280751 -81827.22008880
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5274.63314501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82079249 eV
energy without entropy = -845.83238840 energy(sigma->0) = -845.82465780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2130697E-02 (-0.3828287E-04)
number of electron 560.0000023 magnetization
augmentation part 41.6553933 magnetization
Broyden mixing:
rms(total) = 0.38145E-02 rms(broyden)= 0.38134E-02
rms(prec ) = 0.44986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7155
5.2964 2.8138 2.4725 1.0352 1.0352 1.2201 1.0326 1.0326 1.1137 0.8923
0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77849.85665405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35460291
PAW double counting = 82239.09701478 -81842.45789904
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5270.43571406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82292319 eV
energy without entropy = -845.83451910 energy(sigma->0) = -845.82678849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1043106E-02 (-0.2781302E-04)
number of electron 560.0000023 magnetization
augmentation part 41.6554868 magnetization
Broyden mixing:
rms(total) = 0.27509E-02 rms(broyden)= 0.27486E-02
rms(prec ) = 0.32057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7139
5.6379 2.8165 2.4537 1.3119 1.3119 1.2115 1.0590 1.0590 0.8613 0.8613
0.9913 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77851.10314338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35090390
PAW double counting = 82226.26129106 -81829.62288462
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5269.18585952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82396629 eV
energy without entropy = -845.83556221 energy(sigma->0) = -845.82783160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.7130218E-03 (-0.3616711E-05)
number of electron 560.0000023 magnetization
augmentation part 41.6557938 magnetization
Broyden mixing:
rms(total) = 0.13917E-02 rms(broyden)= 0.13914E-02
rms(prec ) = 0.17646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
6.8110 3.1734 2.4999 2.4999 1.1852 1.1852 1.0507 1.0507 0.8801 0.9522
0.9522 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77851.79005328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34760495
PAW double counting = 82215.86711094 -81819.22917574
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5268.49589246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82467932 eV
energy without entropy = -845.83627523 energy(sigma->0) = -845.82854462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5821856E-03 (-0.3808159E-05)
number of electron 560.0000023 magnetization
augmentation part 41.6559867 magnetization
Broyden mixing:
rms(total) = 0.70974E-03 rms(broyden)= 0.70903E-03
rms(prec ) = 0.86169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8500
7.1409 3.3346 2.5636 2.4830 0.9760 0.9760 1.2240 1.2240 1.0283 1.0283
1.0865 1.0865 0.8745 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77852.52812843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34568083
PAW double counting = 82209.40403586 -81812.76706409
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5267.75551194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82526150 eV
energy without entropy = -845.83685741 energy(sigma->0) = -845.82912681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.9889444E-04 (-0.3224846E-05)
number of electron 560.0000023 magnetization
augmentation part 41.6558585 magnetization
Broyden mixing:
rms(total) = 0.67657E-03 rms(broyden)= 0.67538E-03
rms(prec ) = 0.75746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7977
7.3279 3.4159 2.7723 2.4741 1.2494 1.2494 0.9735 0.9735 1.1265 1.1265
0.9495 0.9495 0.8888 0.8888 0.6003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77852.63359882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34728616
PAW double counting = 82210.95617843 -81814.31883532
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5267.65211711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82536040 eV
energy without entropy = -845.83695631 energy(sigma->0) = -845.82922570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4385878E-04 (-0.2982091E-06)
number of electron 560.0000023 magnetization
augmentation part 41.6559535 magnetization
Broyden mixing:
rms(total) = 0.56622E-03 rms(broyden)= 0.56618E-03
rms(prec ) = 0.61763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8103
7.4233 3.6353 2.7787 2.4399 1.5619 0.9683 0.9683 1.2030 1.2030 1.0263
1.0263 1.0608 1.0608 0.8683 0.8704 0.8704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77852.67335655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34741500
PAW double counting = 82210.12416317 -81813.48586031
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5267.61349184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82540425 eV
energy without entropy = -845.83700017 energy(sigma->0) = -845.82926956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2848894E-04 (-0.2678873E-06)
number of electron 560.0000023 magnetization
augmentation part 41.6559887 magnetization
Broyden mixing:
rms(total) = 0.22672E-03 rms(broyden)= 0.22652E-03
rms(prec ) = 0.26345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8929
7.8323 4.6384 2.9095 2.5019 2.1821 0.9743 0.9743 1.2184 1.2184 0.9744
0.9744 1.0029 1.0029 1.0315 1.0315 0.8562 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77852.70578172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34773182
PAW double counting = 82212.02882563 -81815.38991767
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5267.58201707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82543274 eV
energy without entropy = -845.83702866 energy(sigma->0) = -845.82929805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1179969E-04 (-0.1415343E-06)
number of electron 560.0000023 magnetization
augmentation part 41.6559413 magnetization
Broyden mixing:
rms(total) = 0.12163E-03 rms(broyden)= 0.12147E-03
rms(prec ) = 0.14086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8802
7.8441 4.7676 2.8790 2.4785 2.4526 1.3046 1.3046 0.9822 0.9822 1.0792
1.0792 1.1518 0.9891 0.9891 1.0057 0.8491 0.8523 0.8523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77852.75739350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34857709
PAW double counting = 82212.47936678 -81815.84018691
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5267.53153428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82544454 eV
energy without entropy = -845.83704046 energy(sigma->0) = -845.82930985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2352281E-05 (-0.6587636E-07)
number of electron 560.0000023 magnetization
augmentation part 41.6559413 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45919.74695937
-Hartree energ DENC = -77852.77799735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34888645
PAW double counting = 82212.90790372 -81816.26888968
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5267.51107630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82544690 eV
energy without entropy = -845.83704281 energy(sigma->0) = -845.82931220
--------------------------------------------------------------------------------------------------------
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 -90.2859 2 -90.2859 3 -90.2218 4 -89.9540 5 -90.0552
6 -90.2149 7 -90.3781 8 -90.1763 9 -90.2323 10 -90.2964
11 -89.9275 12 -90.4109 13 -90.2028 14 -90.2883 15 -90.4320
16 -90.2675 17 -91.1969 18 -89.9673 19 -90.3631 20 -90.1864
21 -90.4510 22 -90.2247 23 -90.1638 24 -90.6750 25 -89.9472
26 -90.5486 27 -90.1811 28 -91.2217 29 -90.8208 30 -90.6212
31 -91.0604 32 -75.4450 33 -76.2838 34 -76.1416 35 -75.9958
36 -76.4582 37 -76.0999 38 -76.1357 39 -75.8631 40 -76.0577
41 -76.2104 42 -76.0668 43 -75.6996 44 -76.1771 45 -76.2970
46 -76.1795 47 -76.7376 48 -75.4729 49 -75.9764 50 -76.0956
51 -76.0932 52 -76.4283 53 -76.2049 54 -76.1498 55 -76.1873
56 -76.0462 57 -76.2925 58 -76.0471 59 -76.3300 60 -76.1107
61 -76.0656 62 -76.5591 63 -75.4736 64 -76.4752 65 -76.1241
66 -76.9065 67 -76.5090 68 -76.4067 69 -76.1092 70 -76.6023
71 -76.0688 72 -76.3545 73 -76.0528 74 -76.5327 75 -76.2543
76 -76.7441 77 -76.2714 78 -76.3119 79 -75.4982 80 -76.0889
81 -76.0822 82 -76.5363 83 -76.4936 84 -76.2222 85 -76.1507
86 -76.9460 87 -76.0457 88 -76.5253 89 -76.0356 90 -76.4775
91 -76.1665 92 -76.4328 93 -76.1758 94 -76.3499 95 -76.6181
96 -76.4383 97 -76.3488 98 -76.3642 99 -76.0209 100 -76.4791
101 -74.6719 102 -38.9326 103 -40.6693 104 -38.9690 105 -40.6264
106 -38.9450 107 -40.7144 108 -38.9735 109 -40.6971 110 -40.4056
111 -40.2984 112 -40.6086 113 -40.2353 114 -40.0851 115 -40.5775
116 -38.6131 117 -38.0386
E-fermi : -1.2418 XC(G=0): -6.1438 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8501 2.00000
3 -21.8313 2.00000
4 -21.7624 2.00000
5 -21.6350 2.00000
6 -21.5969 2.00000
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215 -4.0722 2.00000
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250 -3.2493 2.00000
251 -3.2378 2.00000
252 -3.2147 2.00000
253 -3.2009 2.00000
254 -3.1838 2.00000
255 -3.1594 2.00000
256 -3.1366 2.00000
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258 -3.0930 2.00000
259 -3.0682 2.00000
260 -3.0594 2.00000
261 -3.0465 2.00000
262 -3.0224 2.00000
263 -3.0038 2.00000
264 -2.9873 2.00000
265 -2.9677 2.00000
266 -2.9609 2.00000
267 -2.9344 2.00000
268 -2.8562 2.00000
269 -2.8316 2.00000
270 -2.7977 2.00000
271 -2.7878 2.00000
272 -2.7238 2.00000
273 -2.6863 2.00000
274 -2.6506 2.00000
275 -2.5637 2.00000
276 -2.5407 2.00000
277 -2.5022 2.00000
278 -2.4508 2.00000
279 -2.4266 2.00000
280 -1.4102 2.00021
281 2.4270 -0.00000
282 3.1196 -0.00000
283 3.3494 -0.00000
284 3.7033 -0.00000
285 4.3381 0.00000
286 4.4526 0.00000
287 4.4748 0.00000
288 4.4880 0.00000
289 4.5489 0.00000
290 4.6710 0.00000
291 4.8298 0.00000
292 4.8913 0.00000
293 5.1609 0.00000
294 5.1921 0.00000
295 5.2350 0.00000
296 5.2957 0.00000
297 5.3326 0.00000
298 5.3666 0.00000
299 5.4178 0.00000
300 5.4683 0.00000
301 5.5794 0.00000
302 5.6472 0.00000
303 5.6697 0.00000
304 5.7228 0.00000
305 5.7622 0.00000
306 5.8530 0.00000
307 5.9159 0.00000
308 6.0189 0.00000
309 6.0234 0.00000
310 6.0971 0.00000
311 6.2032 0.00000
312 6.2295 0.00000
313 6.2348 0.00000
314 6.2488 0.00000
315 6.2953 0.00000
316 6.3254 0.00000
317 6.3630 0.00000
318 6.3875 0.00000
319 6.3964 0.00000
320 6.4291 0.00000
321 6.5405 0.00000
322 6.5507 0.00000
323 6.5912 0.00000
324 6.6171 0.00000
325 6.6485 0.00000
326 6.6611 0.00000
327 6.6714 0.00000
328 6.7484 0.00000
329 6.7710 0.00000
330 6.7970 0.00000
331 6.8169 0.00000
332 6.8363 0.00000
333 6.8663 0.00000
334 6.8868 0.00000
335 6.9152 0.00000
336 6.9358 0.00000
337 6.9670 0.00000
338 6.9946 0.00000
339 7.0692 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3928 2.00000
2 -21.9025 2.00000
3 -21.7854 2.00000
4 -21.7408 2.00000
5 -21.6799 2.00000
6 -21.5759 2.00000
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332 6.8869 0.00000
333 6.9096 0.00000
334 6.9328 0.00000
335 6.9651 0.00000
336 6.9798 0.00000
337 6.9959 0.00000
338 7.0230 0.00000
339 7.0620 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
19.207 26.803 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.803 37.407 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.004 -0.005 7.988 -0.000 0.000 14.907 -0.001 0.000
-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.906
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.014 0.076 -0.081 -0.007 -0.034
-7.078 3.882 -0.118 -0.009 -0.043 0.047 0.004 0.019
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0.014 -0.009 0.060 6.441 0.021 -0.016 -2.147 -0.009
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-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 57485.76934 57450.69198-69016.90295 -32.70556 380.39876 -142.70795
Hartree 67449.21717 67151.40547-56747.78082 16.77729 423.77741 -92.26074
E(xc) -2610.30507 -2608.89931 -2610.19349 0.64253 -0.10996 -0.42101
Local ************************117859.97645 29.53284 -822.97701 200.62295
n-local -800.57779 -794.25050 -781.72956 -9.87697 -5.22387 1.32647
augment 335.35150 331.84347 329.86226 0.47596 1.81565 1.91436
Kinetic 10528.69225 10474.55051 10438.77920 6.29357 27.19348 26.30888
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8008767 -24.0579104 -44.3917192 11.1396636 4.8744480 -5.2170468
in kB -15.7018991 -17.3275088 -31.9727645 8.0232495 3.5107804 -3.7575343
external PRESSURE = -21.6673908 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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0.899E+02 -.152E+03 -.710E+03 -.997E+02 0.174E+03 0.684E+03 0.102E+02 -.229E+02 0.267E+02 -.205E-04 0.230E-03 0.885E-03
-.585E+02 0.261E+02 -.928E+03 0.393E+02 -.421E+02 0.952E+03 0.186E+02 0.168E+02 -.245E+02 -.103E-03 0.482E-04 0.722E-03
0.126E+03 -.117E+03 -.763E+03 -.158E+03 0.132E+03 0.785E+03 0.324E+02 -.151E+02 -.235E+02 -.583E-03 0.284E-03 0.826E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 0.161E-05 -.257E-04 -.186E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.831E-05 -.384E-04 -.566E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.149E-04 0.109E-04 0.878E-05
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.691E-05 0.404E-04 -.862E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.169E-05 -.258E-04 0.137E-06
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.109E-04 -.458E-04 -.253E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.157E-04 -.444E-05 0.311E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.276E-05 0.487E-04 -.455E-04
-.317E+02 0.389E+02 -.268E+02 0.373E+02 -.420E+02 0.223E+02 -.558E+01 0.307E+01 0.455E+01 0.164E-04 -.339E-04 0.223E-04
0.451E+02 0.547E+02 -.957E+02 -.509E+02 -.593E+02 0.924E+02 0.575E+01 0.465E+01 0.336E+01 0.207E-04 -.189E-04 0.785E-04
0.470E+02 -.763E+02 -.146E+03 -.519E+02 0.830E+02 0.145E+03 0.496E+01 -.665E+01 0.491E+00 -.790E-05 -.709E-04 0.969E-04
-.247E+02 0.750E+02 -.162E+03 0.271E+02 -.829E+02 0.162E+03 -.241E+01 0.779E+01 -.445E+00 0.109E-04 0.231E-04 0.178E-03
0.344E+02 -.477E+01 -.195E+03 -.391E+02 0.228E+01 0.201E+03 0.483E+01 0.245E+01 -.628E+01 0.315E-06 0.315E-04 0.184E-03
-.886E+02 -.194E+02 -.155E+03 0.956E+02 0.215E+02 0.156E+03 -.769E+01 -.194E+01 -.880E+00 0.205E-04 0.328E-04 0.794E-04
-.507E+02 0.157E+02 -.147E+03 0.561E+02 -.182E+02 0.149E+03 -.632E+01 0.307E+01 -.235E+01 -.103E-03 0.370E-04 0.798E-04
0.250E+02 -.366E+02 -.907E+02 -.256E+02 0.369E+02 0.873E+02 0.571E+00 -.365E+00 0.587E+01 -.652E-04 0.551E-04 0.180E-03
-----------------------------------------------------------------------------------------------
-.132E+03 -.569E+02 0.803E+02 0.448E-12 -.234E-12 0.853E-13 0.133E+03 0.570E+02 -.802E+02 -.665E-03 0.174E-03 0.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.007782 0.077410 0.091678
3.62532 1.19678 7.19420 -0.074145 -0.051199 -0.062245
2.94943 0.85620 14.25948 -0.008507 0.035972 0.070709
0.96230 3.86229 3.50492 -0.006458 -0.035593 -0.013828
0.89405 3.71081 10.83523 -0.033989 0.492619 -0.524896
3.40850 3.60253 5.35461 -0.015041 0.016376 -0.072351
3.35053 3.38604 12.57674 -0.021779 -0.055407 -0.185297
1.23929 6.13935 8.94711 -0.101550 -0.221925 0.216087
3.68274 6.07182 7.18273 -0.022512 -0.000451 0.042259
3.24548 5.76133 14.50476 0.108412 -0.111622 -0.105536
1.08982 8.71998 3.43246 -0.001618 -0.010321 -0.031482
0.84398 8.52481 10.85858 0.352288 -0.134339 -0.040641
3.48793 8.48349 5.35145 -0.012967 -0.029807 -0.079677
3.35401 8.17115 12.63218 0.015354 -0.041668 -0.040405
6.07189 1.67656 9.05853 0.013936 -0.049941 -0.195443
8.45604 0.95268 7.21879 0.075941 -0.027304 -0.096119
7.92477 1.18527 14.45027 -0.037489 0.071257 -0.002076
5.79779 3.58460 3.47826 0.035438 -0.019759 -0.006767
5.83046 4.12716 10.79817 -0.317681 0.843236 -0.229087
8.23616 3.37556 5.37470 0.017352 0.055475 -0.077693
8.15261 3.43908 12.55362 -0.011280 0.030684 0.000432
6.14379 6.60354 9.02142 -0.064666 -0.079197 0.119593
8.51838 5.88055 7.14556 0.053691 0.022071 0.029603
7.95611 6.39644 15.25239 0.603379 0.202883 -0.089037
5.86898 8.46188 3.45629 0.037520 -0.000064 0.009003
5.73321 9.00119 10.85066 0.300827 -0.637330 0.552084
8.33456 8.27454 5.30321 0.003962 0.005546 -0.102659
8.18197 8.34286 12.75996 0.036231 -0.093406 0.020560
9.40894 3.77231 15.24501 -0.106154 0.078110 -0.028894
5.28217 2.11539 15.23518 0.029948 -0.296811 -0.306642
5.61982 4.96019 16.43323 -0.343978 0.073440 -0.870307
0.68013 0.15666 2.41968 -0.010532 -0.015531 0.015172
0.77674 0.28839 10.27115 -0.122219 0.004378 -0.068917
2.92021 2.35439 6.28671 0.004605 0.010323 0.030210
2.94606 1.82239 12.93455 -0.010522 -0.071132 0.065177
1.48725 2.62644 2.51923 0.006180 0.038345 0.006605
1.50449 2.70336 9.72062 -0.029100 -0.152091 -0.075183
4.05737 4.77897 6.27447 0.022737 -0.073814 -0.012130
3.48291 4.26095 13.94720 0.087443 0.010319 0.116613
4.51547 3.01862 4.31122 0.032339 -0.021286 0.006267
4.35234 3.66185 11.25916 -0.538785 -0.664606 1.341322
2.15280 4.25210 4.55288 -0.041509 0.020980 0.014081
1.91427 3.96390 12.03737 0.028908 -0.003384 -0.033191
2.58763 0.69299 8.34567 0.026728 -0.004595 -0.022922
1.46784 0.69949 14.93015 0.061422 -0.004468 -0.087178
0.11914 1.41836 7.87318 -0.038080 0.026708 -0.030804
8.73200 2.24942 15.42283 -0.053534 0.012227 0.012289
0.47749 5.07869 2.56876 -0.005836 -0.014199 0.019767
0.67346 5.14452 10.10211 -0.266224 0.158458 -0.451682
2.98699 7.24018 6.28258 -0.014993 0.049841 -0.010968
3.69159 6.70167 13.22274 0.246868 -0.074383 0.293225
1.59822 7.43957 2.49717 0.003411 -0.001263 0.016535
1.38621 7.59228 9.65365 -0.030644 0.127371 0.046909
4.09230 9.67716 6.28416 0.019581 -0.029550 0.018024
3.65364 9.19640 13.85432 0.013638 0.077076 0.052085
4.62673 7.89546 4.34654 0.014337 0.003349 0.026459
4.26854 8.48829 11.32903 0.144480 -0.024742 -0.077762
2.25809 9.11915 4.50065 -0.020467 0.025917 0.026107
1.80476 8.42343 12.17453 0.070307 -0.101604 -0.015837
2.68258 5.63446 8.39551 0.059622 0.023097 -0.069395
0.26254 6.26723 7.65904 -0.010325 0.063700 -0.076766
9.00873 5.25483 15.91079 -0.069977 -0.142341 -0.030505
5.41966 9.63397 2.44706 0.010728 -0.014089 0.009010
5.59094 0.79048 10.34187 0.079240 -0.050533 0.234347
7.94797 1.90773 6.00750 -0.027066 0.026797 0.035386
7.64167 1.95321 13.02428 0.013399 -0.020568 0.048321
6.32127 2.31611 2.53522 -0.016990 0.022816 0.005645
6.40232 3.17232 9.60885 0.085288 -0.052849 0.189336
8.54868 4.34355 6.64167 -0.012920 -0.088526 -0.036556
8.96977 4.17861 13.72665 0.041167 0.011456 0.029953
9.48451 3.21744 4.35364 0.053318 -0.031908 -0.003892
9.20524 3.18990 11.41077 1.089176 -0.321674 -1.752799
6.96219 3.95791 4.55639 -0.043763 0.013623 0.010165
6.86117 4.24885 12.05322 0.066933 -0.019614 0.019234
7.37668 0.95853 8.42851 -0.086721 0.025653 0.076030
6.49960 0.95849 15.25224 0.023668 0.183913 0.060221
4.93530 1.82047 7.91530 0.072075 0.016502 0.081112
3.83811 1.44480 15.51562 -0.213447 -0.084826 -0.052317
5.38295 4.77343 2.47535 -0.006278 -0.001990 -0.011140
5.71103 5.65066 10.26152 -0.186526 0.068840 -0.343438
8.03299 6.78748 5.88898 -0.032669 0.040840 0.000006
8.14101 6.99912 13.72048 0.078783 0.126605 -0.145424
6.36138 7.17899 2.51733 0.011568 0.017436 0.009861
6.30128 8.10329 9.62575 -0.002594 0.118658 -0.050344
8.65088 9.21306 6.59520 0.010056 -0.028075 0.014809
8.63906 9.53400 13.90456 -0.047159 0.056012 0.053395
9.58184 8.14126 4.28272 0.062725 -0.026388 0.011954
9.10970 8.08260 11.38462 -0.789712 0.366219 1.728658
7.06457 8.87128 4.48811 -0.057713 0.041059 -0.005460
6.73779 8.83828 12.16407 0.059494 -0.021085 0.025995
7.54638 6.06967 8.42733 -0.020291 -0.008414 -0.007578
6.52858 5.64698 15.27648 0.090649 -0.058314 -0.389845
5.05150 6.64868 7.82851 0.005192 0.021256 -0.048136
4.15059 5.75536 15.92577 0.604657 -0.470489 0.103772
5.44116 3.36405 16.23410 -0.063768 -0.480226 -0.123743
5.28048 2.61705 13.66442 0.004807 0.040737 -0.133388
8.07952 7.58838 16.36727 -0.030024 0.003661 0.059963
1.18224 3.56369 15.76708 0.084024 0.036857 0.010379
1.71064 6.28323 14.72540 0.367166 0.053746 0.309447
6.47844 4.88309 17.86144 -0.595054 0.713495 0.025259
3.99505 6.36277 18.40792 0.706196 -0.233370 -1.091622
0.98784 1.10046 2.51593 0.002897 -0.015911 -0.012804
1.92887 2.91052 1.70251 0.007273 -0.015387 -0.003681
0.91756 5.97300 2.56970 0.009709 0.009576 -0.010329
2.02938 7.68826 1.66312 0.000390 -0.015346 0.006120
5.75480 0.82636 2.53414 0.003332 -0.014286 -0.027548
6.69750 2.58163 1.68004 0.000168 -0.011419 0.002932
5.75744 5.69562 2.54052 0.013327 0.016923 -0.010492
6.75099 7.43171 1.66419 0.004234 -0.019352 0.005442
5.99289 2.21903 13.11634 -0.012530 -0.033738 0.018870
0.78924 0.14036 14.50192 0.001105 0.010311 0.015172
7.48836 8.35446 16.28014 0.003937 0.027742 0.016556
1.44908 2.62279 15.80609 0.019452 -0.053030 0.001801
1.16331 5.97858 15.46974 0.095640 -0.046436 0.195701
7.42445 5.14090 17.93730 -0.641506 0.216808 -0.299885
4.86168 5.94022 18.67968 -0.934685 0.604170 -0.335485
3.96363 6.38681 17.35657 -0.052459 -0.015905 2.446526
-----------------------------------------------------------------------------------
total drift: 0.077683 0.059685 0.057409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8254468952 eV
energy without entropy= -845.8370428086 energy(sigma->0) = -845.82931220
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.982 0.499 2.111
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 0.605 0.926 0.472 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.946 0.473 2.037
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.516 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.471 2.038
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.952 0.476 2.049
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.435 1.931
29 0.623 0.955 0.472 2.051
30 0.627 0.979 0.498 2.104
31 0.611 0.918 0.451 1.980
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.219
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 1.235 3.005 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.237 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.968 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.235 2.985 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.945 0.006 4.192
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.990 0.007 4.239
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 2.997 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.948 0.007 4.196
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.008 4.224
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.971 0.004 4.205
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 2.949 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.997 0.007 4.244
93 1.231 3.007 0.005 4.242
94 1.236 2.941 0.005 4.181
95 1.232 3.008 0.005 4.244
96 1.245 2.985 0.010 4.240
97 1.244 2.956 0.011 4.210
98 1.246 2.959 0.011 4.216
99 1.243 2.960 0.010 4.213
100 1.238 2.948 0.009 4.195
101 1.251 2.894 0.012 4.157
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 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.146 0.005 0.000 0.152
116 0.148 0.005 0.000 0.153
117 0.133 0.005 0.000 0.138
--------------------------------------------------
tot 108.08 239.17 16.06 363.32
total amount of memory used by VASP MPI-rank0 426164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12098. 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): 1080.788
User time (sec): 897.201
System time (sec): 183.588
Elapsed time (sec): 1081.210
Maximum memory used (kb): 943336.
Average memory used (kb): N/A
Minor page faults: 302725
Major page faults: 0
Voluntary context switches: 22866