./iterations/neb0_image07_iter41_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 09:19:11
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.350 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.596 0.615- 39 1.61 99 1.63 51 1.63 94 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.657 0.653- 92 1.64 97 1.65 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.225 0.652- 95 1.62 78 1.63 96 1.66 76 1.68
31 0.592 0.506 0.719- 95 1.65 92 1.67 101 1.67 100 1.70
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.189 0.553- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.355 0.441 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.689 0.562- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.921 0.539 0.679- 29 1.66 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.107 0.653- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.826 0.718 0.587- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.67
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.586 0.664- 24 1.64 31 1.67
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.611 0.674- 117 0.95 10 1.64
95 0.547 0.351 0.697- 30 1.62 31 1.65
96 0.542 0.276 0.585- 110 0.98 30 1.66
97 0.832 0.782 0.700- 112 0.98 24 1.65
98 0.120 0.367 0.673- 113 0.98 29 1.62
99 0.162 0.649 0.625- 114 0.98 10 1.63
100 0.718 0.465 0.766- 115 0.97 31 1.70
101 0.490 0.587 0.765- 116 0.95 31 1.67
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.613 0.229 0.562- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.98
113 0.147 0.270 0.674- 98 0.98
114 0.111 0.616 0.659- 99 0.98
115 0.796 0.527 0.768- 100 0.97
116 0.523 0.586 0.803- 101 0.95
117 0.374 0.656 0.708- 94 0.95
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303733680 0.089695060 0.609657020
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342437540 0.350286600 0.537271330
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.318611720 0.595627890 0.614697650
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341265090 0.841208760 0.539019210
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811262090 0.123372630 0.617274110
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833749340 0.353584380 0.536191160
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811540600 0.657282320 0.653139890
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836227730 0.855261900 0.545317950
0.963454320 0.387634360 0.650825600
0.540148140 0.224855280 0.652136660
0.592061130 0.505829690 0.719275170
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303596290 0.189225900 0.553079670
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355390540 0.441184330 0.595371290
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194108490 0.407155360 0.514013330
0.262802610 0.072679470 0.356440280
0.151467990 0.072748410 0.637143890
0.009476160 0.147120430 0.336272340
0.896135500 0.231368820 0.658335560
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375938690 0.689370600 0.562169390
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373782910 0.945092210 0.591626600
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182718950 0.865348280 0.519754860
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921217400 0.538656720 0.678655100
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782165970 0.200676650 0.556200740
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918156680 0.429334440 0.585995800
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701873390 0.437000870 0.514573140
0.754273190 0.099930330 0.359976310
0.666268100 0.107046180 0.652897660
0.503729170 0.188385610 0.338070050
0.393348420 0.149616490 0.663144290
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.826310800 0.717719860 0.586649570
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.882730860 0.978844400 0.594304430
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689186640 0.907372140 0.519454180
0.771688900 0.624455430 0.359925960
0.661553290 0.586052080 0.663568400
0.515654500 0.683876040 0.334365410
0.404928320 0.611167180 0.674257490
0.547063920 0.351369630 0.696912760
0.541500550 0.275586260 0.584552870
0.831960210 0.782220200 0.699824930
0.120246890 0.366855550 0.672729990
0.162066180 0.648546100 0.625299710
0.717876920 0.464660530 0.766337730
0.489589110 0.587432660 0.765137940
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.612787020 0.228950560 0.561932050
0.081677470 0.016061250 0.618870330
0.768815420 0.859123560 0.695394090
0.147392450 0.269970250 0.673921810
0.111425990 0.615636200 0.658539360
0.795692130 0.527254370 0.767517300
0.523267630 0.585987100 0.803252720
0.374404200 0.655607480 0.708087230
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)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30373368 0.08969506 0.60965702
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34243754 0.35028660 0.53727133
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31861172 0.59562789 0.61469765
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34126509 0.84120876 0.53901921
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81126209 0.12337263 0.61727411
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83374934 0.35358438 0.53619116
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81154060 0.65728232 0.65313989
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83622773 0.85526190 0.54531795
0.96345432 0.38763436 0.65082560
0.54014814 0.22485528 0.65213666
0.59206113 0.50582969 0.71927517
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30359629 0.18922590 0.55307967
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35539054 0.44118433 0.59537129
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19410849 0.40715536 0.51401333
0.26280261 0.07267947 0.35644028
0.15146799 0.07274841 0.63714389
0.00947616 0.14712043 0.33627234
0.89613550 0.23136882 0.65833556
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37593869 0.68937060 0.56216939
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37378291 0.94509221 0.59162660
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18271895 0.86534828 0.51975486
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92121740 0.53865672 0.67865510
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78216597 0.20067665 0.55620074
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91815668 0.42933444 0.58599580
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70187339 0.43700087 0.51457314
0.75427319 0.09993033 0.35997631
0.66626810 0.10704618 0.65289766
0.50372917 0.18838561 0.33807005
0.39334842 0.14961649 0.66314429
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82631080 0.71771986 0.58664957
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88273086 0.97884440 0.59430443
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68918664 0.90737214 0.51945418
0.77168890 0.62445543 0.35992596
0.66155329 0.58605208 0.66356840
0.51565450 0.68387604 0.33436541
0.40492832 0.61116718 0.67425749
0.54706392 0.35136963 0.69691276
0.54150055 0.27558626 0.58455287
0.83196021 0.78222020 0.69982493
0.12024689 0.36685555 0.67272999
0.16206618 0.64854610 0.62529971
0.71787692 0.46466053 0.76633773
0.48958911 0.58743266 0.76513794
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61278702 0.22895056 0.56193205
0.08167747 0.01606125 0.61887033
0.76881542 0.85912356 0.69539409
0.14739245 0.26997025 0.67392181
0.11142599 0.61563620 0.65853936
0.79569213 0.52725437 0.76751730
0.52326763 0.58598710 0.80325272
0.37440420 0.65560748 0.70808723
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95967817 0.87401737 14.28284957
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33682097 3.41330472 12.58702079
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.10465456 5.80398876 14.40093984
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32539624 8.19700734 12.62796957
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90519741 1.20218239 14.46130032
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12432037 3.44543935 12.56171492
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90791130 6.40476926 15.30155234
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14847059 8.33394564 12.77553443
9.38820720 3.77723325 15.24733389
5.26337632 2.19106180 15.27804899
5.76923311 4.92896636 16.85094851
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95833940 1.84387772 12.95737352
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46303915 4.29904129 13.94816806
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89145524 3.96745212 12.04213981
2.56083273 0.70821201 8.35056882
1.47595256 0.70888379 14.92680317
0.09233874 1.43358855 7.87808077
8.73223108 2.25453182 15.42327483
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66326690 6.71744772 13.17032457
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64226029 9.20928092 13.86043866
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78047192 8.43223055 12.17665054
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97663714 5.24884345 15.89931451
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62167550 1.95545749 13.03049295
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94681250 4.18357217 13.72852208
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83927891 4.25827632 12.05525486
7.34987933 0.97375311 8.43340980
6.49232957 1.04309223 15.29587745
4.90849823 1.83568967 7.92019695
3.83291288 1.45791096 15.53593222
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.05183685 6.99369199 13.74383840
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.60161197 9.53817306 13.92317401
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71565516 8.84172449 12.16960630
7.51958358 6.08489354 8.43223021
6.44638695 5.71067900 15.54586813
5.02470246 6.66390697 7.83340583
3.94575113 5.95540858 15.79628871
5.33076590 3.42385811 16.32704913
5.27655464 2.68540071 13.69471758
8.10688651 7.62220394 16.39527452
1.17172418 3.57475787 15.76050293
1.57922472 6.31964073 14.64932151
6.99522243 4.52780090 17.95351511
4.77071296 5.72413182 17.92540681
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.97119281 2.23096752 13.16476425
0.79589140 0.15650596 14.49869605
7.49158347 8.37157489 16.29147021
1.43623920 2.63067651 15.78842451
1.08577050 5.99895614 15.42804939
7.75347874 5.13773530 17.98114970
5.09888723 5.71004582 18.81834768
3.64831433 6.38844908 16.58884104
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1345
Maximum index for augmentation-charges 1355 (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) : 0.4237899E+04 (-0.2386364E+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 = 46020.32329132
-Hartree energ DENC = -76126.03379519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09789454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02152338
eigenvalues EBANDS = -1929.52715992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.89862378 eV
energy without entropy = 4237.92014716 energy(sigma->0) = 4237.90579824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4663358E+04 (-0.4565641E+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 = 46020.32329132
-Hartree energ DENC = -76126.03379519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09789454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01392561
eigenvalues EBANDS = -6592.92052873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.45929604 eV
energy without entropy = -425.47322165 energy(sigma->0) = -425.46393791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5171291E+03 (-0.5148726E+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 = 46020.32329132
-Hartree energ DENC = -76126.03379519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09789454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02967728
eigenvalues EBANDS = -7110.06533635
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.58835198 eV
energy without entropy = -942.61802926 energy(sigma->0) = -942.59824441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1240040E+02 (-0.1235353E+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 = 46020.32329132
-Hartree energ DENC = -76126.03379519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09789454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03094435
eigenvalues EBANDS = -7122.46700804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.98875660 eV
energy without entropy = -955.01970095 energy(sigma->0) = -954.99907138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4084055E+00 (-0.4078652E+00)
number of electron 560.0000452 magnetization
augmentation part 51.9064986 magnetization
Broyden mixing:
rms(total) = 0.81186E+01 rms(broyden)= 0.81130E+01
rms(prec ) = 0.84308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -76126.03379519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09789454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03034342
eigenvalues EBANDS = -7122.87481263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.39716212 eV
energy without entropy = -955.42750554 energy(sigma->0) = -955.40727660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081336E+03 (-0.4708748E+02)
number of electron 560.0000390 magnetization
augmentation part 42.2663169 magnetization
Broyden mixing:
rms(total) = 0.37582E+01 rms(broyden)= 0.37559E+01
rms(prec ) = 0.37913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -77443.68891638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96354626
PAW double counting = 45861.76964607 -45465.14651488
entropy T*S EENTRO = 0.02673237
eigenvalues EBANDS = -5757.22850616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26355042 eV
energy without entropy = -847.29028279 energy(sigma->0) = -847.27246121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4826229E+00 (-0.1451289E+01)
number of electron 560.0000388 magnetization
augmentation part 41.5782827 magnetization
Broyden mixing:
rms(total) = 0.14582E+01 rms(broyden)= 0.14580E+01
rms(prec ) = 0.14868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.2766 1.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -77661.18554376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.10677928
PAW double counting = 65453.25423985 -65056.32432110
entropy T*S EENTRO = 0.02417533
eigenvalues EBANDS = -5550.69671944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78092753 eV
energy without entropy = -846.80510286 energy(sigma->0) = -846.78898597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3612981E+00 (-0.9444220E-01)
number of electron 560.0000389 magnetization
augmentation part 41.7916844 magnetization
Broyden mixing:
rms(total) = 0.59758E+00 rms(broyden)= 0.59756E+00
rms(prec ) = 0.61610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
1.0866 1.0866 2.5102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -77766.82318421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.05110547
PAW double counting = 75388.77029240 -74991.88983501
entropy T*S EENTRO = 0.03593132
eigenvalues EBANDS = -5448.60440172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41962945 eV
energy without entropy = -846.45556077 energy(sigma->0) = -846.43160656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.9739025E-01 (-0.4454508E-01)
number of electron 560.0000389 magnetization
augmentation part 41.7189987 magnetization
Broyden mixing:
rms(total) = 0.13864E+00 rms(broyden)= 0.13823E+00
rms(prec ) = 0.15436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
2.5152 1.1027 1.1027 0.6179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -77906.72410695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00258333
PAW double counting = 83273.79980012 -82877.48834705
entropy T*S EENTRO = 0.09584580
eigenvalues EBANDS = -5314.04847677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32223920 eV
energy without entropy = -846.41808500 energy(sigma->0) = -846.35418780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) :-0.1249896E-01 (-0.3590225E-01)
number of electron 560.0000388 magnetization
augmentation part 41.6967251 magnetization
Broyden mixing:
rms(total) = 0.13497E+00 rms(broyden)= 0.13411E+00
rms(prec ) = 0.15755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
2.5199 1.5724 1.0417 1.0417 0.3025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -77916.41838162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27073513
PAW double counting = 83060.62026364 -82664.29396929
entropy T*S EENTRO = 0.07192860
eigenvalues EBANDS = -5304.62577694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33473817 eV
energy without entropy = -846.40666677 energy(sigma->0) = -846.35871437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.1230953E-01 (-0.2425874E-02)
number of electron 560.0000390 magnetization
augmentation part 41.6871861 magnetization
Broyden mixing:
rms(total) = 0.13214E+00 rms(broyden)= 0.13123E+00
rms(prec ) = 0.15377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
2.5378 1.6088 1.0368 1.0368 0.3767 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -77938.36999939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60190891
PAW double counting = 82688.77896632 -82292.39276816
entropy T*S EENTRO = 0.09676579
eigenvalues EBANDS = -5283.07776442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32242864 eV
energy without entropy = -846.41919442 energy(sigma->0) = -846.35468390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.2289020E-01 (-0.2757773E-02)
number of electron 560.0000389 magnetization
augmentation part 41.6857657 magnetization
Broyden mixing:
rms(total) = 0.67396E-01 rms(broyden)= 0.67305E-01
rms(prec ) = 0.81853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
2.5498 1.7342 1.0322 1.0322 0.5019 0.5019 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -77944.54787461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65909299
PAW double counting = 82650.26503881 -82253.85836737
entropy T*S EENTRO = 0.09785950
eigenvalues EBANDS = -5276.95575006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29953843 eV
energy without entropy = -846.39739793 energy(sigma->0) = -846.33215827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.4021535E-02 (-0.2387357E-02)
number of electron 560.0000388 magnetization
augmentation part 41.6860835 magnetization
Broyden mixing:
rms(total) = 0.43906E-01 rms(broyden)= 0.43552E-01
rms(prec ) = 0.54291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
2.5783 2.1226 1.0411 1.0411 0.6142 0.4822 0.4822 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -77955.45431306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72199723
PAW double counting = 82532.37505663 -82135.92906740
entropy T*S EENTRO = 0.09988026
eigenvalues EBANDS = -5266.14953287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29551690 eV
energy without entropy = -846.39539716 energy(sigma->0) = -846.32881032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5430386E-02 (-0.1066102E-02)
number of electron 560.0000388 magnetization
augmentation part 41.6899064 magnetization
Broyden mixing:
rms(total) = 0.24529E-01 rms(broyden)= 0.24437E-01
rms(prec ) = 0.34514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
2.6838 2.4455 1.0850 1.0850 0.9189 0.5611 0.4913 0.4913 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -77971.02516935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81845816
PAW double counting = 82341.04257414 -81944.53566362
entropy T*S EENTRO = 0.10627803
eigenvalues EBANDS = -5250.73702619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29008651 eV
energy without entropy = -846.39636454 energy(sigma->0) = -846.32551252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.2054333E-02 (-0.7075378E-03)
number of electron 560.0000388 magnetization
augmentation part 41.6918142 magnetization
Broyden mixing:
rms(total) = 0.18740E-01 rms(broyden)= 0.18709E-01
rms(prec ) = 0.26274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
2.7805 2.5189 1.1119 1.1119 0.8882 0.7112 0.7112 0.4550 0.4550 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -77984.99983733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88542451
PAW double counting = 82240.59255100 -81844.04888750
entropy T*S EENTRO = 0.11244148
eigenvalues EBANDS = -5236.87018665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28803218 eV
energy without entropy = -846.40047366 energy(sigma->0) = -846.32551267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2110375E-03 (-0.3990956E-03)
number of electron 560.0000388 magnetization
augmentation part 41.6908773 magnetization
Broyden mixing:
rms(total) = 0.15591E-01 rms(broyden)= 0.15575E-01
rms(prec ) = 0.21894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1042
2.8823 2.5547 1.1249 1.1249 1.0589 1.0589 0.5818 0.5818 0.4687 0.4687
0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -77993.15922966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91701912
PAW double counting = 82228.59647819 -81832.04386211
entropy T*S EENTRO = 0.11572111
eigenvalues EBANDS = -5228.75483218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28824322 eV
energy without entropy = -846.40396433 energy(sigma->0) = -846.32681692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1141224E-02 (-0.1409231E-03)
number of electron 560.0000388 magnetization
augmentation part 41.6898770 magnetization
Broyden mixing:
rms(total) = 0.89445E-02 rms(broyden)= 0.88929E-02
rms(prec ) = 0.14513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
3.1181 2.6406 2.2917 1.0321 1.0321 0.9404 0.9404 0.7541 0.5385 0.4591
0.4591 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -78002.30333655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95167084
PAW double counting = 82246.68884597 -81850.12978217
entropy T*S EENTRO = 0.11893083
eigenvalues EBANDS = -5219.65617568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28938444 eV
energy without entropy = -846.40831527 energy(sigma->0) = -846.32902805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.4122323E-02 (-0.2426616E-03)
number of electron 560.0000388 magnetization
augmentation part 41.6893102 magnetization
Broyden mixing:
rms(total) = 0.64401E-02 rms(broyden)= 0.64004E-02
rms(prec ) = 0.91246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2252
3.7022 2.6675 2.4483 1.0684 1.0684 0.9904 0.9904 0.6797 0.6797 0.2400
0.4552 0.4552 0.4817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -78015.68416140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98406908
PAW double counting = 82301.90103815 -81905.33931028
entropy T*S EENTRO = 0.12401956
eigenvalues EBANDS = -5206.31962419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29350676 eV
energy without entropy = -846.41752633 energy(sigma->0) = -846.33484662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2002674E-02 (-0.2115167E-03)
number of electron 560.0000388 magnetization
augmentation part 41.6891321 magnetization
Broyden mixing:
rms(total) = 0.74349E-02 rms(broyden)= 0.74194E-02
rms(prec ) = 0.90459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
3.8258 2.6417 2.4588 1.0601 1.0601 1.0680 1.0680 0.6741 0.6741 0.2400
0.4563 0.4563 0.4732 0.4334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -78019.84327764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99381159
PAW double counting = 82310.18456803 -81913.62325901
entropy T*S EENTRO = 0.12544399
eigenvalues EBANDS = -5202.17325871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29550944 eV
energy without entropy = -846.42095343 energy(sigma->0) = -846.33732410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.8234324E-03 (-0.2026520E-04)
number of electron 560.0000388 magnetization
augmentation part 41.6891997 magnetization
Broyden mixing:
rms(total) = 0.59781E-02 rms(broyden)= 0.59772E-02
rms(prec ) = 0.73397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
4.1724 2.6765 2.4236 1.2249 1.2249 1.0626 1.0626 0.7749 0.7749 0.6974
0.6974 0.2400 0.4559 0.4559 0.4876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -78021.01680939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99527996
PAW double counting = 82310.09952127 -81913.53903162
entropy T*S EENTRO = 0.12548323
eigenvalues EBANDS = -5201.00123864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29633287 eV
energy without entropy = -846.42181610 energy(sigma->0) = -846.33816061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1784853E-02 (-0.1809799E-04)
number of electron 560.0000388 magnetization
augmentation part 41.6889343 magnetization
Broyden mixing:
rms(total) = 0.25174E-02 rms(broyden)= 0.25067E-02
rms(prec ) = 0.36345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
5.6349 2.6516 2.4886 1.6623 1.3200 1.0183 1.0183 0.9791 0.7718 0.7718
0.7028 0.7028 0.2400 0.4562 0.4562 0.4919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -78024.00113940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99997923
PAW double counting = 82313.19238850 -81916.63365306
entropy T*S EENTRO = 0.12622319
eigenvalues EBANDS = -5198.02237850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29811772 eV
energy without entropy = -846.42434092 energy(sigma->0) = -846.34019212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1430811E-02 (-0.1575274E-04)
number of electron 560.0000388 magnetization
augmentation part 41.6887004 magnetization
Broyden mixing:
rms(total) = 0.22378E-02 rms(broyden)= 0.22312E-02
rms(prec ) = 0.27719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
6.1480 2.8006 2.4813 1.7388 1.7388 1.0777 1.0777 0.8853 0.8853 0.8861
0.7447 0.7447 0.2400 0.4561 0.4561 0.6312 0.4937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -78026.59158572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00440042
PAW double counting = 82318.47490670 -81921.91758058
entropy T*S EENTRO = 0.12702376
eigenvalues EBANDS = -5195.43717543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29954854 eV
energy without entropy = -846.42657230 energy(sigma->0) = -846.34188979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.4948125E-03 (-0.1091123E-04)
number of electron 560.0000388 magnetization
augmentation part 41.6886697 magnetization
Broyden mixing:
rms(total) = 0.21535E-02 rms(broyden)= 0.21353E-02
rms(prec ) = 0.25554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
6.5731 2.6755 2.4066 1.9453 1.9453 1.0661 1.0661 0.9541 0.9541 0.8053
0.8053 0.7055 0.7055 0.2400 0.4559 0.4559 0.5010 0.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -78027.21115175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00251272
PAW double counting = 82318.95096780 -81922.39422160
entropy T*S EENTRO = 0.12774749
eigenvalues EBANDS = -5194.81636033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30004335 eV
energy without entropy = -846.42779084 energy(sigma->0) = -846.34262584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.1807546E-03 (-0.4028456E-05)
number of electron 560.0000388 magnetization
augmentation part 41.6886449 magnetization
Broyden mixing:
rms(total) = 0.13739E-02 rms(broyden)= 0.13664E-02
rms(prec ) = 0.15899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
6.6630 2.6611 2.5537 1.8957 1.8957 1.1445 1.1445 1.0713 1.0713 0.8988
0.8988 0.7040 0.7040 0.2400 0.4559 0.4559 0.6505 0.5007 0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -78027.40838060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00295062
PAW double counting = 82317.19617818 -81920.63919792
entropy T*S EENTRO = 0.12783953
eigenvalues EBANDS = -5194.62007622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30022410 eV
energy without entropy = -846.42806363 energy(sigma->0) = -846.34283728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1078777E-03 (-0.9878196E-06)
number of electron 560.0000388 magnetization
augmentation part 41.6886628 magnetization
Broyden mixing:
rms(total) = 0.11146E-02 rms(broyden)= 0.11119E-02
rms(prec ) = 0.13652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
7.4650 3.1781 2.5519 2.1644 2.1644 1.3228 1.3228 1.1223 1.1223 0.9605
0.9605 0.7301 0.7301 0.7516 0.7516 0.2400 0.4559 0.4559 0.5050 0.5050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -78027.60069842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00299907
PAW double counting = 82317.39849670 -81920.84138116
entropy T*S EENTRO = 0.12810050
eigenvalues EBANDS = -5194.42831099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30033198 eV
energy without entropy = -846.42843249 energy(sigma->0) = -846.34303215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.1645903E-03 (-0.1246336E-05)
number of electron 560.0000388 magnetization
augmentation part 41.6886422 magnetization
Broyden mixing:
rms(total) = 0.81421E-03 rms(broyden)= 0.80726E-03
rms(prec ) = 0.94031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
7.7878 3.3601 2.5786 2.3773 2.3773 1.2909 1.2909 0.9882 0.9882 1.0841
1.0841 0.2400 0.7290 0.7290 0.7511 0.7511 0.4559 0.4559 0.6591 0.5019
0.5019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -78027.72875345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00280805
PAW double counting = 82316.70726966 -81920.15019037
entropy T*S EENTRO = 0.12841772
eigenvalues EBANDS = -5194.30051048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30049657 eV
energy without entropy = -846.42891429 energy(sigma->0) = -846.34330248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.1912411E-04 (-0.2888680E-05)
number of electron 560.0000388 magnetization
augmentation part 41.6886044 magnetization
Broyden mixing:
rms(total) = 0.53072E-03 rms(broyden)= 0.52831E-03
rms(prec ) = 0.63077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
7.9965 3.5818 2.5779 2.2986 2.2986 1.3317 1.3317 1.0015 1.0015 1.0828
1.0828 0.7937 0.7937 0.7350 0.7350 0.7001 0.2400 0.4559 0.4559 0.5151
0.5042 0.4520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -78027.81146563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00318958
PAW double counting = 82316.06208368 -81919.50486611
entropy T*S EENTRO = 0.12871610
eigenvalues EBANDS = -5194.21863563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30051569 eV
energy without entropy = -846.42923179 energy(sigma->0) = -846.34342106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6107097E-05 (-0.3090265E-06)
number of electron 560.0000388 magnetization
augmentation part 41.6886044 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.32329132
-Hartree energ DENC = -78027.81638975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00315369
PAW double counting = 82315.86500568 -81919.30772531
entropy T*S EENTRO = 0.12881575
eigenvalues EBANDS = -5194.21384418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30052180 eV
energy without entropy = -846.42933755 energy(sigma->0) = -846.34346039
--------------------------------------------------------------------------------------------------------
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 -90.0764 2 -90.0900 3 -90.1095 4 -89.8839 5 -89.9358
6 -90.0755 7 -90.2717 8 -90.0098 9 -90.0398 10 -89.8300
11 -89.8841 12 -90.2498 13 -90.0740 14 -90.0874 15 -90.2154
16 -90.0447 17 -91.0072 18 -89.8874 19 -90.1822 20 -90.0385
21 -90.2685 22 -90.0046 23 -89.9639 24 -90.5800 25 -89.8888
26 -90.3599 27 -90.0497 28 -91.1151 29 -90.6393 30 -90.5209
31 -90.4020 32 -75.4367 33 -76.1013 34 -75.9604 35 -75.9643
36 -76.4324 37 -75.9043 38 -75.9534 39 -75.7452 40 -75.9527
41 -76.0886 42 -75.9736 43 -75.6927 44 -75.9504 45 -76.2567
46 -75.9159 47 -76.5569 48 -75.4186 49 -75.8883 50 -75.9151
51 -75.9654 52 -76.4203 53 -76.0329 54 -75.9738 55 -76.1124
56 -75.9602 57 -76.1115 58 -75.9703 59 -76.1952 60 -75.9062
61 -75.8657 62 -76.4131 63 -75.4254 64 -76.2777 65 -75.9165
66 -76.7450 67 -76.4636 68 -76.1979 69 -75.9093 70 -76.4112
71 -75.9687 72 -76.1806 73 -75.9633 74 -76.3404 75 -76.0006
76 -76.5438 77 -76.0508 78 -76.2131 79 -75.4225 80 -75.8787
81 -75.8940 82 -76.4453 83 -76.4695 84 -75.9973 85 -75.9426
86 -76.7573 87 -75.9785 88 -76.3653 89 -75.9753 90 -76.2630
91 -75.9254 92 -75.9377 93 -75.9463 94 -76.2165 95 -76.2122
96 -76.3021 97 -76.1477 98 -76.2342 99 -75.8582 100 -75.7001
101 -76.2259 102 -38.9173 103 -40.6636 104 -38.9306 105 -40.6448
106 -38.8991 107 -40.6878 108 -38.9170 109 -40.6962 110 -40.2515
111 -40.2773 112 -40.4067 113 -40.0998 114 -40.0011 115 -39.9695
116 -40.6418 117 -40.4984
E-fermi : -2.2679 XC(G=0): -6.1288 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2331 2.00000
2 -21.6901 2.00000
3 -21.6442 2.00000
4 -21.5617 2.00000
5 -21.4956 2.00000
6 -21.4403 2.00000
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100 -8.6286 2.00000
101 -8.5465 2.00000
102 -8.4906 2.00000
103 -8.4655 2.00000
104 -8.3301 2.00000
105 -8.2993 2.00000
106 -8.2722 2.00000
107 -8.2297 2.00000
108 -8.1471 2.00000
109 -8.0081 2.00000
110 -7.9900 2.00000
111 -7.9796 2.00000
112 -7.9511 2.00000
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114 -7.8834 2.00000
115 -7.8435 2.00000
116 -7.8221 2.00000
117 -7.7890 2.00000
118 -7.7714 2.00000
119 -7.7493 2.00000
120 -7.7067 2.00000
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122 -7.6549 2.00000
123 -7.6399 2.00000
124 -7.5980 2.00000
125 -7.5848 2.00000
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127 -7.5132 2.00000
128 -7.4842 2.00000
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130 -7.4540 2.00000
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148 -5.5901 2.00000
149 -5.5344 2.00000
150 -5.4858 2.00000
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153 -5.3639 2.00000
154 -5.3297 2.00000
155 -5.3036 2.00000
156 -5.2903 2.00000
157 -5.2871 2.00000
158 -5.2484 2.00000
159 -5.2363 2.00000
160 -5.2300 2.00000
161 -5.2112 2.00000
162 -5.2018 2.00000
163 -5.1349 2.00000
164 -5.1269 2.00000
165 -5.1055 2.00000
166 -5.0880 2.00000
167 -5.0740 2.00000
168 -5.0012 2.00000
169 -4.9874 2.00000
170 -4.9333 2.00000
171 -4.9211 2.00000
172 -4.8946 2.00000
173 -4.8687 2.00000
174 -4.8473 2.00000
175 -4.8090 2.00000
176 -4.8029 2.00000
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179 -4.6931 2.00000
180 -4.6871 2.00000
181 -4.6652 2.00000
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184 -4.6236 2.00000
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186 -4.5642 2.00000
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204 -4.1530 2.00000
205 -4.1272 2.00000
206 -4.1249 2.00000
207 -4.0936 2.00000
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209 -4.0750 2.00000
210 -4.0520 2.00000
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212 -4.0175 2.00000
213 -3.9902 2.00000
214 -3.9638 2.00000
215 -3.9136 2.00000
216 -3.8674 2.00000
217 -3.8499 2.00000
218 -3.8089 2.00000
219 -3.7828 2.00000
220 -3.7758 2.00000
221 -3.7609 2.00000
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224 -3.6998 2.00000
225 -3.6694 2.00000
226 -3.6410 2.00000
227 -3.6142 2.00000
228 -3.6036 2.00000
229 -3.5875 2.00000
230 -3.5743 2.00000
231 -3.5546 2.00000
232 -3.5482 2.00000
233 -3.5390 2.00000
234 -3.5189 2.00000
235 -3.4797 2.00000
236 -3.4564 2.00000
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239 -3.3794 2.00000
240 -3.3495 2.00000
241 -3.3429 2.00000
242 -3.3240 2.00000
243 -3.2836 2.00000
244 -3.2660 2.00000
245 -3.2560 2.00000
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247 -3.1892 2.00000
248 -3.1807 2.00000
249 -3.1541 2.00000
250 -3.1419 2.00000
251 -3.1250 2.00000
252 -3.0956 2.00000
253 -3.0831 2.00000
254 -3.0690 2.00000
255 -3.0431 2.00000
256 -3.0055 2.00000
257 -2.9686 2.00001
258 -2.9485 2.00002
259 -2.9337 2.00003
260 -2.9290 2.00003
261 -2.9149 2.00005
262 -2.8946 2.00009
263 -2.8663 2.00020
264 -2.8571 2.00025
265 -2.8331 2.00048
266 -2.8215 2.00064
267 -2.7985 2.00114
268 -2.7300 2.00517
269 -2.7137 2.00712
270 -2.6609 2.01787
271 -2.6391 2.02473
272 -2.5968 2.04204
273 -2.5721 2.05342
274 -2.5180 2.07072
275 -2.5076 2.07070
276 -2.4694 2.05184
277 -2.4218 1.96375
278 -2.4174 1.95072
279 -2.3793 1.79970
280 -2.3594 1.69167
281 2.6417 -0.00000
282 3.1418 0.00000
283 3.6654 0.00000
284 4.0465 0.00000
285 4.4005 0.00000
286 4.4238 0.00000
287 4.5176 0.00000
288 4.5779 0.00000
289 4.6186 0.00000
290 4.8215 0.00000
291 4.9260 0.00000
292 5.0167 0.00000
293 5.1324 0.00000
294 5.3024 0.00000
295 5.3132 0.00000
296 5.3914 0.00000
297 5.4187 0.00000
298 5.4486 0.00000
299 5.5420 0.00000
300 5.5515 0.00000
301 5.5969 0.00000
302 5.6763 0.00000
303 5.7667 0.00000
304 5.8369 0.00000
305 5.8536 0.00000
306 5.9411 0.00000
307 6.0067 0.00000
308 6.0798 0.00000
309 6.1466 0.00000
310 6.1925 0.00000
311 6.2448 0.00000
312 6.2995 0.00000
313 6.3358 0.00000
314 6.3640 0.00000
315 6.4176 0.00000
316 6.4595 0.00000
317 6.4728 0.00000
318 6.5060 0.00000
319 6.5418 0.00000
320 6.5717 0.00000
321 6.6031 0.00000
322 6.6117 0.00000
323 6.6478 0.00000
324 6.6896 0.00000
325 6.7151 0.00000
326 6.7513 0.00000
327 6.7956 0.00000
328 6.8136 0.00000
329 6.8772 0.00000
330 6.8794 0.00000
331 6.9247 0.00000
332 6.9372 0.00000
333 6.9475 0.00000
334 7.0050 0.00000
335 7.0409 0.00000
336 7.0655 0.00000
337 7.0983 0.00000
338 7.1197 0.00000
339 7.2065 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2141 2.00000
2 -21.7601 2.00000
3 -21.5783 2.00000
4 -21.5205 2.00000
5 -21.4975 2.00000
6 -21.4338 2.00000
7 -21.4088 2.00000
8 -21.3647 2.00000
9 -21.3058 2.00000
10 -21.2681 2.00000
11 -21.2212 2.00000
12 -21.1963 2.00000
13 -21.1703 2.00000
14 -21.1372 2.00000
15 -21.1224 2.00000
16 -21.0928 2.00000
17 -21.0583 2.00000
18 -21.0200 2.00000
19 -20.8650 2.00000
20 -20.7487 2.00000
21 -20.7363 2.00000
22 -20.7032 2.00000
23 -20.6983 2.00000
24 -20.6410 2.00000
25 -20.5157 2.00000
26 -20.4831 2.00000
27 -20.4663 2.00000
28 -20.4430 2.00000
29 -20.4047 2.00000
30 -20.3787 2.00000
31 -20.3028 2.00000
32 -20.2697 2.00000
33 -20.2596 2.00000
34 -20.1924 2.00000
35 -20.1420 2.00000
36 -20.1387 2.00000
37 -20.1198 2.00000
38 -20.1168 2.00000
39 -20.0635 2.00000
40 -20.0270 2.00000
41 -20.0079 2.00000
42 -19.9683 2.00000
43 -19.9525 2.00000
44 -19.8862 2.00000
45 -19.8684 2.00000
46 -19.8535 2.00000
47 -19.8413 2.00000
48 -19.7911 2.00000
49 -19.7641 2.00000
50 -19.7418 2.00000
51 -19.7266 2.00000
52 -19.7001 2.00000
53 -19.6954 2.00000
54 -19.6766 2.00000
55 -19.6630 2.00000
56 -19.6523 2.00000
57 -19.6402 2.00000
58 -19.6337 2.00000
59 -19.6175 2.00000
60 -19.6138 2.00000
61 -19.6064 2.00000
62 -19.5960 2.00000
63 -19.5927 2.00000
64 -19.5907 2.00000
65 -19.5774 2.00000
66 -19.5609 2.00000
67 -19.5335 2.00000
68 -19.5122 2.00000
69 -19.5089 2.00000
70 -19.4292 2.00000
71 -11.3006 2.00000
72 -11.2115 2.00000
73 -11.0256 2.00000
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75 -10.8701 2.00000
76 -10.7372 2.00000
77 -10.4881 2.00000
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80 -10.4480 2.00000
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84 -10.1933 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 57457.71298 57417.03601-68854.61428 -12.46265 307.06968 -145.01327
Hartree 67563.56559 67194.58994-56730.51087 23.49711 302.04692 -33.97939
E(xc) -2611.16654 -2609.43087 -2610.81177 0.79768 -0.16547 -0.31063
Local ************************117698.16260 12.03904 -612.66532 136.06353
n-local -804.33272 -796.00415 -780.45680 -9.76002 -0.88404 -4.76511
augment 337.23295 331.47903 328.80811 -0.25932 0.39257 3.14071
Kinetic 10559.88939 10467.52904 10424.67884 -5.97456 5.19063 46.91642
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0951940 -25.8592297 -41.1469698 7.8772729 0.9849715 2.0522616
in kB -11.5924288 -18.6248939 -29.6357608 5.6735399 0.7094175 1.4781243
external PRESSURE = -19.9510279 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
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.720E+01 -.146E+03 -.322E+03 0.207E-01 0.167E+03 0.336E+03 0.719E+01 -.211E+02 -.136E+02 0.478E-03 -.238E-02 -.593E-02
-.310E+02 0.590E+02 0.146E+03 0.362E+02 -.742E+02 -.134E+03 -.531E+01 0.152E+02 -.118E+02 -.714E-04 0.379E-03 -.279E-02
0.146E+02 0.211E+03 -.903E+03 -.209E+02 -.233E+03 0.918E+03 0.615E+01 0.224E+02 -.158E+02 -.185E-03 0.127E-02 -.164E-02
-.146E+02 -.616E+02 0.290E+03 0.180E+02 0.779E+02 -.299E+03 -.337E+01 -.163E+02 0.898E+01 0.146E-05 -.213E-03 -.220E-02
0.747E+02 0.127E+03 -.993E+03 -.865E+02 -.130E+03 0.102E+04 0.118E+02 0.346E+01 -.294E+02 0.219E-04 -.159E-03 -.236E-02
0.710E+02 -.473E+02 0.904E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.138E-03 -.517E-03 0.324E-02
0.448E+02 -.580E+02 -.111E+03 -.560E+02 0.702E+02 0.126E+03 0.110E+02 -.122E+02 -.153E+02 0.174E-03 -.789E-03 -.531E-02
0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 0.318E-03 0.364E-03 -.705E-03
-.535E+01 0.536E+01 -.491E+03 0.577E+01 -.205E+02 0.481E+03 -.436E+00 0.151E+02 0.107E+02 -.107E-02 0.147E-02 -.491E-02
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.681E-03 0.732E-03 0.325E-02
-.606E+02 -.367E+02 0.806E+02 0.757E+02 0.487E+02 -.937E+02 -.151E+02 -.119E+02 0.130E+02 0.650E-04 0.134E-02 -.460E-02
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.465E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 0.823E-04 0.840E-03 -.149E-02
-.105E+03 0.605E+02 -.648E+03 0.124E+03 -.684E+02 0.655E+03 -.183E+02 0.784E+01 -.743E+01 -.161E-03 0.328E-02 -.387E-02
0.445E+01 0.490E+02 0.702E+03 -.451E+01 -.641E+02 -.705E+03 0.161E+00 0.151E+02 0.361E+01 0.360E-03 0.112E-02 0.586E-03
0.462E+02 0.623E+02 -.182E+03 -.602E+02 -.756E+02 0.166E+03 0.131E+02 0.135E+02 0.176E+02 -.390E-03 0.173E-02 -.594E-02
0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.415E+01 0.879E-03 0.552E-03 0.136E-02
0.261E+02 0.150E+02 -.389E+03 -.364E+02 -.846E+01 0.401E+03 0.102E+02 -.652E+01 -.120E+02 -.260E-03 0.261E-02 -.508E-02
-.361E+02 0.228E+02 0.127E+03 0.458E+02 -.302E+02 -.113E+03 -.974E+01 0.740E+01 -.144E+02 0.227E-03 -.379E-03 -.315E-02
0.510E+02 -.111E+03 -.644E+03 -.684E+02 0.112E+03 0.625E+03 0.176E+02 -.711E+00 0.194E+02 0.188E-02 -.225E-02 -.284E-03
-.233E+02 -.527E+02 0.302E+03 0.290E+02 0.658E+02 -.313E+03 -.568E+01 -.131E+02 0.113E+02 -.621E-04 0.238E-03 -.272E-02
0.519E+02 -.139E+03 -.816E+03 -.257E+02 0.126E+03 0.809E+03 -.258E+02 0.126E+02 0.564E+01 0.199E-02 -.141E-02 0.144E-02
0.565E+02 0.994E+02 -.911E+03 -.642E+02 -.102E+03 0.923E+03 0.781E+01 0.307E+01 -.120E+02 0.117E-02 -.430E-02 0.204E-02
0.114E+01 -.807E+01 -.495E+03 -.215E+02 0.331E+02 0.487E+03 0.203E+02 -.251E+02 0.802E+01 0.218E-03 -.463E-02 -.406E-02
-.901E+02 -.171E+03 -.942E+03 0.119E+03 0.165E+03 0.968E+03 -.284E+02 0.609E+01 -.264E+02 -.119E-02 0.156E-02 0.859E-03
-.101E+03 0.714E+01 -.922E+03 0.123E+03 0.238E+02 0.933E+03 -.219E+02 -.309E+02 -.105E+02 -.148E-02 -.578E-02 0.270E-03
0.892E+02 -.151E+03 -.694E+03 -.101E+03 0.174E+03 0.668E+03 0.119E+02 -.233E+02 0.259E+02 -.112E-02 0.606E-03 -.404E-02
-.105E+03 0.949E+02 -.908E+03 0.963E+02 -.127E+03 0.926E+03 0.871E+01 0.324E+02 -.180E+02 0.866E-03 -.279E-02 0.543E-02
0.152E+03 -.130E+03 -.863E+03 -.183E+03 0.144E+03 0.846E+03 0.308E+02 -.143E+02 0.162E+02 0.168E-02 -.251E-02 0.534E-02
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.229E-03 -.655E-03 0.338E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.236E-03 -.248E-03 0.720E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.540E-04 0.308E-04 0.497E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.301E-03 0.195E-03 0.806E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.118E-03 0.201E-03 0.493E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.752E-04 -.172E-03 0.651E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.913E-04 0.147E-03 0.561E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.881E-04 0.980E-04 0.726E-03
-.301E+02 0.426E+02 -.295E+02 0.355E+02 -.461E+02 0.251E+02 -.540E+01 0.349E+01 0.438E+01 -.624E-04 -.314E-03 -.800E-03
0.467E+02 0.544E+02 -.945E+02 -.526E+02 -.591E+02 0.910E+02 0.585E+01 0.465E+01 0.341E+01 0.136E-03 0.754E-03 -.626E-03
0.487E+02 -.756E+02 -.144E+03 -.536E+02 0.820E+02 0.143E+03 0.507E+01 -.640E+01 0.640E+00 -.162E-03 0.625E-03 0.361E-04
-.250E+02 0.750E+02 -.160E+03 0.274E+02 -.827E+02 0.161E+03 -.236E+01 0.774E+01 -.345E+00 -.336E-04 -.717E-03 -.166E-03
0.288E+02 -.426E+01 -.197E+03 -.331E+02 0.173E+01 0.203E+03 0.431E+01 0.254E+01 -.645E+01 -.578E-03 -.365E-03 0.392E-03
-.797E+02 -.496E+02 -.152E+03 0.862E+02 0.545E+02 0.152E+03 -.654E+01 -.500E+01 -.379E+00 0.364E-03 -.123E-03 0.884E-03
-.115E+02 -.148E+02 -.199E+03 0.149E+02 0.147E+02 0.208E+03 -.292E+01 0.234E-01 -.848E+01 0.265E-03 -.366E-03 0.841E-03
0.496E+02 -.683E+02 -.204E+03 -.527E+02 0.729E+02 0.213E+03 0.256E+01 -.401E+01 -.770E+01 0.229E-03 0.148E-03 0.106E-02
-----------------------------------------------------------------------------------------------
-.991E+02 -.786E+02 0.487E+02 0.112E-11 -.568E-13 -.853E-12 0.991E+02 0.786E+02 -.484E+02 0.137E-02 -.287E-01 -.161E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.030100 0.081681 -0.004307
3.59852 1.21201 7.19910 -0.078472 -0.055250 0.023566
2.95968 0.87402 14.28285 0.015684 -0.011224 -0.258462
0.93550 3.87752 3.50982 -0.021673 -0.008580 0.091924
0.86725 3.72603 10.84013 -0.124119 0.336048 -0.641408
3.38170 3.61775 5.35951 0.014080 0.011904 0.065082
3.33682 3.41330 12.58702 0.032748 -0.205737 -0.220192
1.21249 6.15458 8.95201 -0.055070 -0.161719 0.094774
3.65594 6.08705 7.18763 0.002520 0.016227 0.113241
3.10465 5.80399 14.40094 0.032973 0.106726 0.063442
1.06302 8.73520 3.43736 0.011284 -0.006932 0.095884
0.81718 8.54004 10.86348 0.318249 -0.103573 -0.075630
3.46113 8.49872 5.35635 -0.001857 -0.047901 0.086956
3.32540 8.19701 12.62797 0.130476 0.069553 -0.131980
6.04509 1.69179 9.06343 0.069189 -0.081304 -0.254538
8.42924 0.96791 7.22369 0.091688 -0.005851 -0.017199
7.90520 1.20218 14.46130 -0.039744 0.018673 0.039302
5.77098 3.59982 3.48316 0.013887 0.025422 0.076871
5.80366 4.14238 10.80307 -0.200948 0.862473 -0.279572
8.20936 3.39079 5.37960 0.036382 0.000869 0.101357
8.12432 3.44544 12.56171 0.018352 0.007715 -0.120473
6.11699 6.61877 9.02632 -0.043495 -0.078868 0.080389
8.49158 5.89577 7.15046 0.010817 0.029802 0.078820
7.90791 6.40477 15.30155 -0.146354 0.066495 0.186665
5.84218 8.47711 3.46119 0.002126 0.016181 0.084963
5.70641 9.01642 10.85556 0.406365 -0.685887 0.562399
8.30775 8.28976 5.30811 0.004776 -0.009786 0.123479
8.14847 8.33395 12.77553 -0.008907 0.142528 -0.024860
9.38821 3.77723 15.24733 -0.024915 0.017571 -0.085160
5.26338 2.19106 15.27805 0.020436 0.194661 0.108969
5.76923 4.92897 16.85095 0.544875 -0.373703 -0.174989
0.65333 0.17188 2.42458 -0.009103 -0.011844 -0.035213
0.74994 0.30361 10.27605 -0.114783 -0.031251 -0.023656
2.89341 2.36961 6.29161 -0.000849 0.038324 -0.017334
2.95834 1.84388 12.95737 -0.012145 -0.012354 0.014222
1.46045 2.64167 2.52413 0.010067 0.006227 -0.045030
1.47769 2.71859 9.72552 -0.031796 -0.105015 -0.021118
4.03057 4.79419 6.27937 0.012099 -0.106940 -0.057905
3.46304 4.29904 13.94817 -0.067548 -0.011179 0.023070
4.48867 3.03385 4.31613 0.055119 -0.023033 -0.048270
4.32554 3.67707 11.26406 -0.509548 -0.638414 1.327379
2.12600 4.26732 4.55778 -0.071493 0.018976 -0.051879
1.89146 3.96745 12.04214 0.002370 0.011371 0.066267
2.56083 0.70821 8.35057 0.042409 -0.004967 -0.023429
1.47595 0.70888 14.92680 -0.129286 0.055530 0.135371
0.09234 1.43359 7.87808 -0.027993 0.019072 -0.027433
8.73223 2.25453 15.42327 0.053269 -0.035487 0.022634
0.45069 5.09392 2.57366 0.007913 -0.001763 -0.021088
0.64666 5.15975 10.10701 -0.249947 0.128023 -0.347849
2.96019 7.25541 6.28748 -0.021888 0.082946 -0.066543
3.66327 6.71745 13.17032 -0.080730 -0.040332 -0.093469
1.57142 7.45479 2.50207 0.004258 -0.014357 -0.036539
1.35941 7.60751 9.65855 -0.039312 0.111679 0.065624
4.06550 9.69238 6.28906 0.019639 -0.062313 -0.038945
3.64226 9.20928 13.86044 0.023907 -0.008863 0.008335
4.59993 7.91068 4.35144 0.056451 0.006768 -0.042662
4.24174 8.50351 11.33393 0.299900 0.164046 -0.291393
2.23129 9.13437 4.50555 -0.067349 0.021399 -0.052937
1.78047 8.43223 12.17665 -0.132600 0.051967 -0.018766
2.65578 5.64968 8.40041 0.032777 0.022916 -0.054867
0.23574 6.28246 7.66394 0.003539 0.046977 -0.054015
8.97664 5.24884 15.89931 0.050281 0.185110 0.056988
5.39286 9.64919 2.45196 0.025875 -0.018827 -0.029325
5.56414 0.80571 10.34677 0.084981 -0.066166 0.277481
7.92117 1.92295 6.01240 -0.027417 0.061401 -0.024147
7.62168 1.95546 13.03049 -0.041621 0.040363 -0.010944
6.29447 2.33133 2.54012 -0.008346 -0.007528 -0.034365
6.37552 3.18754 9.61375 0.062632 -0.047504 0.208226
8.52188 4.35878 6.64657 -0.012335 -0.108693 -0.088186
8.94681 4.18357 13.72852 0.025806 -0.002333 0.054199
9.45771 3.23266 4.35854 0.093907 -0.017438 -0.080361
9.17844 3.20512 11.41567 1.129981 -0.312835 -1.745113
6.93539 3.97313 4.56129 -0.071747 0.019442 -0.052773
6.83928 4.25828 12.05525 0.006368 0.008342 0.015018
7.34988 0.97375 8.43341 -0.112741 0.029174 0.081640
6.49233 1.04309 15.29588 -0.149901 0.056717 0.032169
4.90850 1.83569 7.92020 0.049746 0.016186 0.066177
3.83291 1.45791 15.53593 0.067007 0.090522 0.043312
5.35614 4.78866 2.48025 0.012692 0.010262 -0.047721
5.68422 5.66589 10.26642 -0.190330 0.033473 -0.305796
8.00619 6.80270 5.89388 -0.019820 0.074816 -0.066919
8.05184 6.99369 13.74384 -0.020777 -0.065646 0.186867
6.33458 7.19421 2.52223 0.011636 0.001234 -0.032440
6.27448 8.11851 9.63065 -0.015180 0.130569 -0.037565
8.62408 9.22829 6.60010 0.000358 -0.072583 -0.060197
8.60161 9.53817 13.92317 -0.053246 -0.085793 0.025195
9.55504 8.15649 4.28762 0.095891 -0.007035 -0.075477
9.08290 8.09782 11.38952 -0.884463 0.247732 1.982012
7.03777 8.88650 4.49301 -0.088720 0.049415 -0.077759
6.71566 8.84172 12.16961 -0.112222 0.032553 -0.069027
7.51958 6.08489 8.43223 -0.019120 -0.009533 -0.011917
6.44639 5.71068 15.54587 0.138074 0.022924 0.105512
5.02470 6.66391 7.83341 -0.024283 0.019473 -0.069886
3.94575 5.95541 15.79629 0.350393 -0.621374 -1.117647
5.33077 3.42386 16.32705 0.128585 -0.024818 0.044433
5.27655 2.68540 13.69472 0.005451 -0.029843 0.201944
8.10689 7.62220 16.39527 0.048099 0.065976 -0.117074
1.17172 3.57476 15.76050 0.005555 0.037693 -0.003831
1.57922 6.31964 14.64932 -0.193452 0.033787 -0.014642
6.99522 4.52780 17.95352 -0.076800 0.145046 -0.343724
4.77071 5.72413 17.92541 -0.368668 -0.016781 -0.720048
0.96103 1.11568 2.52083 -0.000914 -0.004708 0.005872
1.90207 2.92574 1.70741 0.006533 -0.012082 0.020302
0.89076 5.98822 2.57460 -0.001427 -0.010118 0.011415
2.00258 7.70348 1.66802 0.000738 -0.009712 0.036078
5.72800 0.84158 2.53904 0.001332 -0.014901 -0.012023
6.67070 2.59686 1.68494 0.001157 -0.005965 0.024456
5.73064 5.71084 2.54542 0.005676 -0.008396 0.008372
6.72419 7.44694 1.66909 0.007690 -0.013322 0.031950
5.97119 2.23097 13.16476 -0.038724 0.032122 -0.000748
0.79589 0.15651 14.49870 -0.076597 -0.051936 -0.042896
7.49158 8.37157 16.29147 0.117667 -0.057846 0.070021
1.43624 2.63068 15.78842 -0.001411 0.041792 0.000891
1.08577 5.99896 15.42805 0.042772 0.007169 -0.051123
7.75348 5.13774 17.98115 0.012179 -0.080260 -0.038653
5.09889 5.71005 18.81835 0.481566 -0.124430 0.977860
3.64831 6.38845 16.58884 -0.518962 0.568790 0.832061
-----------------------------------------------------------------------------------
total drift: 0.028855 0.031702 0.052037
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3005218015 eV
energy without entropy= -846.4293375542 energy(sigma->0) = -846.34346039
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.990 0.508 2.130
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.606 0.929 0.474 2.009
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.994 0.510 2.134
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.117
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.151
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.475 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.929 0.454 1.999
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.428 1.912
29 0.623 0.959 0.477 2.060
30 0.621 0.958 0.480 2.059
31 0.606 0.906 0.439 1.950
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.005 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 1.238 3.004 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.975 0.010 4.223
46 1.230 3.006 0.005 4.241
47 1.237 2.964 0.006 4.206
48 1.239 2.973 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.993 0.006 4.238
52 1.238 2.971 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.954 0.006 4.200
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 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 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.974 0.008 4.224
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.006 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.969 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.238 3.004 0.010 4.252
95 1.227 2.991 0.004 4.222
96 1.246 2.976 0.010 4.232
97 1.245 2.949 0.011 4.204
98 1.245 2.956 0.011 4.213
99 1.242 2.965 0.010 4.218
100 1.247 2.933 0.010 4.191
101 1.247 2.963 0.011 4.221
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 0.153 0.006 0.000 0.159
116 0.160 0.006 0.000 0.167
117 0.156 0.007 0.000 0.163
--------------------------------------------------
tot 108.12 239.28 16.07 363.47
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1109.881
User time (sec): 919.312
System time (sec): 190.569
Elapsed time (sec): 1110.349
Maximum memory used (kb): 947056.
Average memory used (kb): N/A
Minor page faults: 325295
Major page faults: 0
Voluntary context switches: 24828