iterations/neb0_image07_iter53_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 13:56:57
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 0.303 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 1.59 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 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.66
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 0.317 0.595 0.614- 39 1.62 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 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 57 1.61 51 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 0.810 0.124 0.618- 66 1.64 76 1.65 47 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 74 1.63 68 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 1.57 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 0.659 0.654- 92 1.63 97 1.64 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 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.226 0.652- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.595 0.504 0.719- 95 1.64 92 1.66 100 1.67 101 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 0.303 0.189 0.553- 3 1.64 7 1.65
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 0.354 0.440 0.595- 10 1.62 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 1.66
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 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 0.374 0.689 0.561- 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 0.182 0.866 0.520- 12 1.63 14 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 0.540 0.679- 29 1.67 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 0.781 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 1.57 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 0.665 0.109 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.151 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 0.825 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 0.881 0.978 0.595- 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 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.587 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.609 0.673- 117 0.96 10 1.64
95 0.548 0.351 0.697- 30 1.61 31 1.64
96 0.541 0.276 0.585- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.161 0.649 0.625- 114 0.98 10 1.63
100 0.719 0.466 0.765- 115 0.97 31 1.67
101 0.488 0.586 0.765- 116 0.96 31 1.70
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 0.612 0.229 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.112 0.616 0.659- 99 0.98
115 0.797 0.528 0.767- 100 0.97
116 0.526 0.585 0.803- 101 0.96
117 0.374 0.654 0.707- 94 0.96
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
0.303250440 0.089732630 0.609502470
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342341220 0.349079470 0.536642920
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.317301240 0.595250140 0.613955470
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341378380 0.841505410 0.538699590
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.810206310 0.123950960 0.617560720
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833677040 0.353821230 0.536047310
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812227970 0.659040200 0.653901240
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835590760 0.855891460 0.545477710
0.963152070 0.388391390 0.650738250
0.539188860 0.225942890 0.652305670
0.594736020 0.503947440 0.718892310
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303202730 0.188563170 0.552779930
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.353788810 0.440324280 0.594537920
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193663990 0.406827060 0.513995600
0.262802610 0.072679470 0.356440280
0.150455950 0.073218170 0.637474660
0.009476160 0.147120430 0.336272340
0.896833920 0.231031450 0.658467930
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.374266860 0.689095100 0.561292730
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374280100 0.945374260 0.591504840
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182122070 0.866147410 0.519860440
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921428810 0.539632440 0.678988600
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781446550 0.201149880 0.556279640
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918216980 0.429160680 0.585923280
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701828510 0.437190990 0.514529070
0.754273190 0.099930330 0.359976310
0.665215280 0.109137280 0.653344140
0.503729170 0.188385610 0.338070050
0.392548010 0.150683160 0.663070340
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825106160 0.718155020 0.587221950
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.880735500 0.978410610 0.594750360
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688282020 0.907552100 0.519259870
0.771688900 0.624455430 0.359925960
0.663268080 0.586832850 0.664136010
0.515654500 0.683876040 0.334365410
0.405612170 0.609060810 0.673492960
0.548385380 0.350595460 0.697408500
0.541393690 0.276461680 0.585046500
0.834141750 0.783969480 0.699808460
0.119822880 0.367814120 0.672708030
0.161024430 0.649394310 0.625085160
0.718973750 0.465627350 0.765159490
0.488231150 0.585854290 0.765454020
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
0.611873340 0.229369040 0.562255370
0.081302220 0.015838160 0.618807380
0.769737340 0.859680010 0.695935700
0.147283370 0.270987720 0.673919300
0.111567620 0.615559980 0.658561820
0.796598610 0.527538050 0.766928730
0.525904380 0.584681160 0.803423690
0.373639420 0.654232380 0.707316140
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
0.30325044 0.08973263 0.60950247
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34234122 0.34907947 0.53664292
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31730124 0.59525014 0.61395547
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34137838 0.84150541 0.53869959
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81020631 0.12395096 0.61756072
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83367704 0.35382123 0.53604731
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81222797 0.65904020 0.65390124
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83559076 0.85589146 0.54547771
0.96315207 0.38839139 0.65073825
0.53918886 0.22594289 0.65230567
0.59473602 0.50394744 0.71889231
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30320273 0.18856317 0.55277993
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35378881 0.44032428 0.59453792
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19366399 0.40682706 0.51399560
0.26280261 0.07267947 0.35644028
0.15045595 0.07321817 0.63747466
0.00947616 0.14712043 0.33627234
0.89683392 0.23103145 0.65846793
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37426686 0.68909510 0.56129273
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37428010 0.94537426 0.59150484
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18212207 0.86614741 0.51986044
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92142881 0.53963244 0.67898860
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78144655 0.20114988 0.55627964
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91821698 0.42916068 0.58592328
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70182851 0.43719099 0.51452907
0.75427319 0.09993033 0.35997631
0.66521528 0.10913728 0.65334414
0.50372917 0.18838561 0.33807005
0.39254801 0.15068316 0.66307034
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82510616 0.71815502 0.58722195
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88073550 0.97841061 0.59475036
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68828202 0.90755210 0.51925987
0.77168890 0.62445543 0.35992596
0.66326808 0.58683285 0.66413601
0.51565450 0.68387604 0.33436541
0.40561217 0.60906081 0.67349296
0.54838538 0.35059546 0.69740850
0.54139369 0.27646168 0.58504650
0.83414175 0.78396948 0.69980846
0.11982288 0.36781412 0.67270803
0.16102443 0.64939431 0.62508516
0.71897375 0.46562735 0.76515949
0.48823115 0.58585429 0.76545402
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
0.61187334 0.22936904 0.56225537
0.08130222 0.01583816 0.61880738
0.76973734 0.85968001 0.69593570
0.14728337 0.27098772 0.67391930
0.11156762 0.61555998 0.65856182
0.79659861 0.52753805 0.76692873
0.52590438 0.58468116 0.80342369
0.37363942 0.65423238 0.70731614
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95496933 0.87438346 14.27922883
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33588240 3.40154206 12.57229860
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09188482 5.80030784 14.38355229
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32650018 8.19989800 12.62048161
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.89490955 1.20781782 14.46801493
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12361585 3.44774729 12.55834484
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91460925 6.42189860 15.31938900
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14226375 8.34008027 12.77927724
9.38526198 3.78460999 15.24528748
5.25402879 2.20165982 15.28200850
5.79529809 4.91062512 16.84197899
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95450443 1.83741987 12.95035131
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.44743138 4.29066069 13.92864414
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88712389 3.96425306 12.04172444
2.56083273 0.70821201 8.35056882
1.46609092 0.71346128 14.93455234
0.09233874 1.43358855 7.87808077
8.73903670 2.25124438 15.42637595
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.64697605 6.71476316 13.14978646
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64710506 9.21202931 13.85758611
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77465573 8.44001753 12.17912403
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97869718 5.25835118 15.90712764
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61466525 1.96006880 13.03234140
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94740008 4.18187900 13.72682311
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83884159 4.26012891 12.05422240
7.34987933 0.97375311 8.43340980
6.48207056 1.06346858 15.30633744
4.90849823 1.83568967 7.92019695
3.82511342 1.46830493 15.53419974
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04009846 6.99793232 13.75724793
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.58216855 9.53394608 13.93362111
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70684025 8.84347808 12.16505407
7.51958358 6.08489354 8.43223021
6.46309642 5.71828708 15.55916592
5.02470246 6.66390697 7.83340583
3.95241478 5.93488343 15.77837755
5.34364263 3.41631435 16.33866317
5.27551336 2.69393108 13.70628219
8.12814414 7.63924948 16.39488866
1.16759249 3.58409849 15.75998846
1.56907357 6.32790596 14.64429510
7.00591029 4.53722190 17.92591168
4.75748056 5.70875168 17.93281184
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
5.96228962 2.23504532 13.17233889
0.79223485 0.15433210 14.49722128
7.50056696 8.37699712 16.30415888
1.43517629 2.64059106 15.78836571
1.08715059 5.99821342 15.42857558
7.76231177 5.14049957 17.96736087
5.12458057 5.69732032 18.82235311
3.64086207 6.37504967 16.57077619
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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) : 0.4238233E+04 (-0.2386421E+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 = 46034.40254781
-Hartree energ DENC = -76139.53789329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12046474
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02308525
eigenvalues EBANDS = -1929.78851567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.23343473 eV
energy without entropy = 4238.25651998 energy(sigma->0) = 4238.24112982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4665284E+04 (-0.4567525E+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 = 46034.40254781
-Hartree energ DENC = -76139.53789329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12046474
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01386453
eigenvalues EBANDS = -6595.10992489
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.05102470 eV
energy without entropy = -427.06488923 energy(sigma->0) = -427.05564621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5156370E+03 (-0.5133942E+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 = 46034.40254781
-Hartree energ DENC = -76139.53789329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12046474
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12550997
eigenvalues EBANDS = -7110.85858821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.68804258 eV
energy without entropy = -942.81355255 energy(sigma->0) = -942.72987923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233684E+02 (-0.1228986E+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 = 46034.40254781
-Hartree energ DENC = -76139.53789329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12046474
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13515526
eigenvalues EBANDS = -7123.20506923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02487831 eV
energy without entropy = -955.16003357 energy(sigma->0) = -955.06993007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4052489E+00 (-0.4046935E+00)
number of electron 560.0000344 magnetization
augmentation part 51.9014157 magnetization
Broyden mixing:
rms(total) = 0.81238E+01 rms(broyden)= 0.81182E+01
rms(prec ) = 0.84363E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -76139.53789329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12046474
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13297568
eigenvalues EBANDS = -7123.60813856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.43012722 eV
energy without entropy = -955.56310290 energy(sigma->0) = -955.47445245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1080163E+03 (-0.4708789E+02)
number of electron 560.0000297 magnetization
augmentation part 42.2658882 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37604E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
1.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -77464.73263700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96991426
PAW double counting = 45880.25921031 -45483.63679265
entropy T*S EENTRO = 0.09583249
eigenvalues EBANDS = -5750.48910672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.41386052 eV
energy without entropy = -847.50969301 energy(sigma->0) = -847.44580468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6143658E+00 (-0.1481563E+01)
number of electron 560.0000292 magnetization
augmentation part 41.5775145 magnetization
Broyden mixing:
rms(total) = 0.14784E+01 rms(broyden)= 0.14781E+01
rms(prec ) = 0.15076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
1.2343 1.3368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -77682.50840256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12842920
PAW double counting = 65449.65153061 -65052.72446778
entropy T*S EENTRO = 0.09146218
eigenvalues EBANDS = -5543.55776519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79949472 eV
energy without entropy = -846.89095691 energy(sigma->0) = -846.82998212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3109892E+00 (-0.9990124E-01)
number of electron 560.0000295 magnetization
augmentation part 41.7567855 magnetization
Broyden mixing:
rms(total) = 0.60096E+00 rms(broyden)= 0.60082E+00
rms(prec ) = 0.62100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
1.0715 1.0715 2.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -77792.59929181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.22857352
PAW double counting = 75914.32409789 -75517.40650252
entropy T*S EENTRO = 0.07543976
eigenvalues EBANDS = -5437.23054119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48850554 eV
energy without entropy = -846.56394530 energy(sigma->0) = -846.51365213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.9651410E-01 (-0.7526587E-01)
number of electron 560.0000294 magnetization
augmentation part 41.7519049 magnetization
Broyden mixing:
rms(total) = 0.14408E+00 rms(broyden)= 0.14383E+00
rms(prec ) = 0.15853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
2.5022 1.1314 1.1314 0.7699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -77906.96973483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.04734716
PAW double counting = 82628.45501145 -82231.97749186
entropy T*S EENTRO = 0.07028554
eigenvalues EBANDS = -5327.13712772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39199145 eV
energy without entropy = -846.46227699 energy(sigma->0) = -846.41541996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1232852E-01 (-0.1998843E-01)
number of electron 560.0000295 magnetization
augmentation part 41.6993510 magnetization
Broyden mixing:
rms(total) = 0.19283E+00 rms(broyden)= 0.19235E+00
rms(prec ) = 0.21619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
2.5452 1.1382 1.1382 0.5628 0.5628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -77940.56816392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35747898
PAW double counting = 83306.04078068 -82909.67707243
entropy T*S EENTRO = 0.09118799
eigenvalues EBANDS = -5294.74359302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37966292 eV
energy without entropy = -846.47085091 energy(sigma->0) = -846.41005892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4020
total energy-change (2. order) : 0.6966470E-02 (-0.6210820E-02)
number of electron 560.0000294 magnetization
augmentation part 41.6961546 magnetization
Broyden mixing:
rms(total) = 0.11603E+00 rms(broyden)= 0.11500E+00
rms(prec ) = 0.12864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
2.5506 1.5463 1.0328 0.8592 0.8592 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -77950.51083624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50190146
PAW double counting = 83342.88738553 -82946.50777426
entropy T*S EENTRO = 0.10272571
eigenvalues EBANDS = -5284.96581745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37269645 eV
energy without entropy = -846.47542216 energy(sigma->0) = -846.40693836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.6530278E-02 (-0.7730340E-02)
number of electron 560.0000293 magnetization
augmentation part 41.6807587 magnetization
Broyden mixing:
rms(total) = 0.10965E+00 rms(broyden)= 0.10939E+00
rms(prec ) = 0.12514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
2.5751 1.8047 0.9790 0.9790 0.6096 0.4650 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -77967.88824535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74071949
PAW double counting = 82857.26826944 -82460.83077976
entropy T*S EENTRO = 0.11447478
eigenvalues EBANDS = -5267.89032357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36616618 eV
energy without entropy = -846.48064095 energy(sigma->0) = -846.40432444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3885
total energy-change (2. order) : 0.2074503E-01 (-0.3173235E-02)
number of electron 560.0000293 magnetization
augmentation part 41.6767506 magnetization
Broyden mixing:
rms(total) = 0.60411E-01 rms(broyden)= 0.60215E-01
rms(prec ) = 0.70878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.5892 1.8164 1.0052 0.9346 0.9346 0.5490 0.5490 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -77976.09862937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84551751
PAW double counting = 82689.39419136 -82292.93106976
entropy T*S EENTRO = 0.12094913
eigenvalues EBANDS = -5259.79609882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34542114 eV
energy without entropy = -846.46637027 energy(sigma->0) = -846.38573752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1862400E-02 (-0.2490349E-02)
number of electron 560.0000294 magnetization
augmentation part 41.6840858 magnetization
Broyden mixing:
rms(total) = 0.38047E-01 rms(broyden)= 0.37669E-01
rms(prec ) = 0.47725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
2.6004 2.1194 1.0983 1.0983 0.9985 0.5777 0.4493 0.4493 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -77981.08665292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84346548
PAW double counting = 82609.32630366 -82212.83350102
entropy T*S EENTRO = 0.11971557
eigenvalues EBANDS = -5254.83260832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34355874 eV
energy without entropy = -846.46327431 energy(sigma->0) = -846.38346393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.3445128E-03 (-0.1078567E-02)
number of electron 560.0000293 magnetization
augmentation part 41.6867896 magnetization
Broyden mixing:
rms(total) = 0.53960E-01 rms(broyden)= 0.53707E-01
rms(prec ) = 0.65228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0588
2.6142 2.2398 1.1860 1.1860 1.0364 0.6012 0.5445 0.5445 0.3177 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -77991.52019077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87023226
PAW double counting = 82444.85353129 -82048.32493552
entropy T*S EENTRO = 0.12487078
eigenvalues EBANDS = -5244.46644107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34321423 eV
energy without entropy = -846.46808501 energy(sigma->0) = -846.38483782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) : 0.1088032E-02 (-0.2120121E-02)
number of electron 560.0000293 magnetization
augmentation part 41.6885115 magnetization
Broyden mixing:
rms(total) = 0.40737E-01 rms(broyden)= 0.40197E-01
rms(prec ) = 0.50858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0750
2.7404 2.6044 1.0779 1.0779 1.0865 1.0865 0.6036 0.4840 0.4840 0.2900
0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -77998.62621477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89415750
PAW double counting = 82388.19389686 -81991.64993789
entropy T*S EENTRO = 0.13229233
eigenvalues EBANDS = -5237.40603904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34212620 eV
energy without entropy = -846.47441853 energy(sigma->0) = -846.38622364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.7161517E-03 (-0.8922354E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6860577 magnetization
Broyden mixing:
rms(total) = 0.16835E-01 rms(broyden)= 0.16518E-01
rms(prec ) = 0.22445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
2.9268 2.5602 1.6100 1.1209 1.1209 1.1093 0.9340 0.5537 0.4855 0.4855
0.2839 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78009.27596232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96001541
PAW double counting = 82301.19881999 -81904.64228877
entropy T*S EENTRO = 0.13475855
eigenvalues EBANDS = -5226.83647171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34141005 eV
energy without entropy = -846.47616859 energy(sigma->0) = -846.38632956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2780971E-02 (-0.6100561E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6843428 magnetization
Broyden mixing:
rms(total) = 0.17982E-01 rms(broyden)= 0.17904E-01
rms(prec ) = 0.22505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
3.0582 2.6234 2.1441 1.0625 1.0625 1.0854 0.8817 0.8817 0.4855 0.4855
0.5321 0.2835 0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78019.24737159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99951753
PAW double counting = 82339.37880052 -81942.81850637
entropy T*S EENTRO = 0.13995604
eigenvalues EBANDS = -5216.91630595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34419102 eV
energy without entropy = -846.48414705 energy(sigma->0) = -846.39084303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.2647184E-02 (-0.3660553E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6846860 magnetization
Broyden mixing:
rms(total) = 0.12396E-01 rms(broyden)= 0.12218E-01
rms(prec ) = 0.15597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
3.5473 2.6143 2.3150 1.0945 1.0759 1.0759 0.9439 0.9439 0.6924 0.4866
0.4866 0.5068 0.2831 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78025.79103299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01022330
PAW double counting = 82366.06840398 -81969.50633501
entropy T*S EENTRO = 0.14155607
eigenvalues EBANDS = -5210.38937235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34683820 eV
energy without entropy = -846.48839427 energy(sigma->0) = -846.39402356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2068878E-02 (-0.1033341E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6845842 magnetization
Broyden mixing:
rms(total) = 0.54093E-02 rms(broyden)= 0.53878E-02
rms(prec ) = 0.70552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
3.7130 2.6735 2.3372 1.2709 1.1448 1.1448 0.9842 0.9842 0.7605 0.7605
0.4861 0.4861 0.4948 0.2832 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78030.07667962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02222612
PAW double counting = 82376.24989541 -81979.68701013
entropy T*S EENTRO = 0.14267012
eigenvalues EBANDS = -5206.11972779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34890708 eV
energy without entropy = -846.49157720 energy(sigma->0) = -846.39646378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1475158E-02 (-0.3134363E-04)
number of electron 560.0000293 magnetization
augmentation part 41.6844567 magnetization
Broyden mixing:
rms(total) = 0.99582E-02 rms(broyden)= 0.99392E-02
rms(prec ) = 0.11955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
4.2230 2.7806 2.4832 1.3031 1.3031 1.0255 1.0255 0.9828 0.9220 0.9220
0.4870 0.4870 0.6201 0.5123 0.2831 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78032.09036639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02605455
PAW double counting = 82386.70894492 -81990.14691471
entropy T*S EENTRO = 0.14206252
eigenvalues EBANDS = -5204.10988193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35038224 eV
energy without entropy = -846.49244476 energy(sigma->0) = -846.39773641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1303933E-02 (-0.6334183E-04)
number of electron 560.0000293 magnetization
augmentation part 41.6844272 magnetization
Broyden mixing:
rms(total) = 0.67171E-02 rms(broyden)= 0.66055E-02
rms(prec ) = 0.77701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
5.0174 2.6149 2.3587 1.4236 1.4236 1.2808 1.0711 1.0711 0.9515 0.7596
0.7596 0.4859 0.4859 0.4980 0.4980 0.2831 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78034.72486701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02882492
PAW double counting = 82395.62581107 -81999.06374947
entropy T*S EENTRO = 0.14301263
eigenvalues EBANDS = -5201.48043711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35168617 eV
energy without entropy = -846.49469880 energy(sigma->0) = -846.39935705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.6342719E-03 (-0.1262450E-04)
number of electron 560.0000293 magnetization
augmentation part 41.6846476 magnetization
Broyden mixing:
rms(total) = 0.30922E-02 rms(broyden)= 0.30775E-02
rms(prec ) = 0.37186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
5.7483 2.7924 2.5134 1.6758 1.6758 1.1034 1.1034 1.1184 1.1184 0.8235
0.8235 0.6589 0.4859 0.4859 0.4880 0.4880 0.2831 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78035.72752563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03018961
PAW double counting = 82393.33087791 -81996.76795563
entropy T*S EENTRO = 0.14292199
eigenvalues EBANDS = -5200.48054748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35232044 eV
energy without entropy = -846.49524243 energy(sigma->0) = -846.39996110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.6434997E-03 (-0.5883147E-05)
number of electron 560.0000293 magnetization
augmentation part 41.6847067 magnetization
Broyden mixing:
rms(total) = 0.34788E-02 rms(broyden)= 0.34774E-02
rms(prec ) = 0.40812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3653
6.6719 2.6597 2.4529 2.4529 1.3759 1.1855 1.1855 1.0366 1.0366 1.0575
0.9589 0.6724 0.6724 0.4858 0.4858 0.4918 0.4918 0.2831 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78036.57962442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02997130
PAW double counting = 82396.23548951 -81999.67346102
entropy T*S EENTRO = 0.14291236
eigenvalues EBANDS = -5199.62797047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35296394 eV
energy without entropy = -846.49587630 energy(sigma->0) = -846.40060139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.3274009E-03 (-0.9015976E-05)
number of electron 560.0000293 magnetization
augmentation part 41.6844744 magnetization
Broyden mixing:
rms(total) = 0.27762E-02 rms(broyden)= 0.27347E-02
rms(prec ) = 0.32252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
6.8323 2.8915 2.5221 2.5221 1.5069 1.0672 1.0672 1.1996 1.1996 1.1726
0.7630 0.7630 0.7822 0.7198 0.4860 0.4860 0.2831 0.2831 0.4809 0.4809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78037.18276992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03360491
PAW double counting = 82395.46053835 -81998.89913887
entropy T*S EENTRO = 0.14264696
eigenvalues EBANDS = -5199.02789159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35329134 eV
energy without entropy = -846.49593830 energy(sigma->0) = -846.40084033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.1190478E-03 (-0.2287885E-05)
number of electron 560.0000293 magnetization
augmentation part 41.6843523 magnetization
Broyden mixing:
rms(total) = 0.21764E-02 rms(broyden)= 0.21753E-02
rms(prec ) = 0.25222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
7.1320 3.2021 2.5275 2.0436 2.0436 1.3131 1.1047 1.1047 1.0627 1.0627
0.9036 0.9036 0.9096 0.6796 0.6796 0.4859 0.4859 0.2831 0.2831 0.4840
0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78037.32992038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03445286
PAW double counting = 82395.28762067 -81998.72666384
entropy T*S EENTRO = 0.14255396
eigenvalues EBANDS = -5198.88117247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35341039 eV
energy without entropy = -846.49596435 energy(sigma->0) = -846.40092838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4982612E-04 (-0.1304467E-05)
number of electron 560.0000293 magnetization
augmentation part 41.6843547 magnetization
Broyden mixing:
rms(total) = 0.70302E-03 rms(broyden)= 0.68849E-03
rms(prec ) = 0.78123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
7.4425 3.3984 2.5281 2.3897 2.3897 1.4548 1.1459 1.1459 1.0225 1.0225
1.0162 1.0162 0.9346 0.9346 0.6866 0.6866 0.4859 0.4859 0.2831 0.2831
0.4836 0.4836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78037.42119123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03378596
PAW double counting = 82396.59183038 -82000.03096675
entropy T*S EENTRO = 0.14258346
eigenvalues EBANDS = -5198.78922085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35346022 eV
energy without entropy = -846.49604368 energy(sigma->0) = -846.40098804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.4135835E-04 (-0.3811337E-06)
number of electron 560.0000293 magnetization
augmentation part 41.6844412 magnetization
Broyden mixing:
rms(total) = 0.37846E-03 rms(broyden)= 0.37660E-03
rms(prec ) = 0.46091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
8.0188 3.8244 2.6024 2.6024 2.2271 1.5221 1.1317 1.1317 1.1943 1.1943
0.9737 0.9737 1.0292 0.8236 0.8236 0.7020 0.7020 0.4859 0.4859 0.2831
0.2831 0.4835 0.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78037.44917599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03295222
PAW double counting = 82395.06786738 -81998.50669038
entropy T*S EENTRO = 0.14259005
eigenvalues EBANDS = -5198.76076366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35350157 eV
energy without entropy = -846.49609162 energy(sigma->0) = -846.40103159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1625633E-04 (-0.3082111E-06)
number of electron 560.0000293 magnetization
augmentation part 41.6844896 magnetization
Broyden mixing:
rms(total) = 0.51390E-03 rms(broyden)= 0.50950E-03
rms(prec ) = 0.59345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
8.0568 3.8720 2.5619 2.5619 2.3769 1.5713 1.1350 1.1350 1.0524 1.0524
1.1475 1.1475 0.9714 0.9714 0.7735 0.7735 0.4859 0.4859 0.6832 0.6832
0.2831 0.2831 0.4835 0.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78037.46914585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03277362
PAW double counting = 82394.38966350 -81997.82834132
entropy T*S EENTRO = 0.14258199
eigenvalues EBANDS = -5198.74076856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35351783 eV
energy without entropy = -846.49609982 energy(sigma->0) = -846.40104516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2286251E-05 (-0.1070529E-06)
number of electron 560.0000293 magnetization
augmentation part 41.6844896 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.40254781
-Hartree energ DENC = -78037.46915463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03305514
PAW double counting = 82394.71696134 -81998.15569272
entropy T*S EENTRO = 0.14255979
eigenvalues EBANDS = -5198.74096784
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35352012 eV
energy without entropy = -846.49607991 energy(sigma->0) = -846.40104005
--------------------------------------------------------------------------------------------------------
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 -90.1076 2 -90.1227 3 -90.1340 4 -89.9147 5 -89.9454
6 -90.1078 7 -90.2414 8 -90.0422 9 -90.0701 10 -89.7739
11 -89.9144 12 -90.2466 13 -90.1056 14 -90.0777 15 -90.2425
16 -90.0799 17 -90.9976 18 -89.9180 19 -90.2159 20 -90.0725
21 -90.2692 22 -90.0274 23 -89.9969 24 -90.5057 25 -89.9193
26 -90.3597 27 -90.0840 28 -91.1375 29 -90.6115 30 -90.4514
31 -90.3128 32 -75.4675 33 -76.1154 34 -75.9936 35 -76.0160
36 -76.4598 37 -75.9468 38 -75.9849 39 -75.6166 40 -75.9855
41 -76.1527 42 -76.0059 43 -75.7004 44 -75.9863 45 -76.2307
46 -75.9569 47 -76.5018 48 -75.4495 49 -75.9226 50 -75.9459
51 -75.9442 52 -76.4466 53 -76.0643 54 -76.0055 55 -76.1143
56 -75.9923 57 -76.1441 58 -76.0019 59 -76.1800 60 -75.9392
61 -75.9022 62 -76.3569 63 -75.4558 64 -76.2947 65 -75.9513
66 -76.7207 67 -76.4910 68 -76.2269 69 -75.9443 70 -76.4050
71 -76.0027 72 -76.2044 73 -75.9965 74 -76.3589 75 -76.0316
76 -76.5091 77 -76.0816 78 -76.1860 79 -75.4526 80 -75.9014
81 -75.9283 82 -76.3734 83 -76.4964 84 -76.0106 85 -75.9798
86 -76.7537 87 -76.0124 88 -76.3533 89 -76.0087 90 -76.2862
91 -75.9535 92 -75.9242 93 -75.9726 94 -76.0601 95 -76.2504
96 -76.2925 97 -76.1759 98 -76.1814 99 -75.7806 100 -75.7720
101 -75.9885 102 -38.9463 103 -40.6885 104 -38.9596 105 -40.6685
106 -38.9281 107 -40.7133 108 -38.9456 109 -40.7209 110 -40.2632
111 -40.2100 112 -40.4608 113 -40.0462 114 -39.9077 115 -40.1017
116 -40.2851 117 -40.2421
E-fermi : -2.3001 XC(G=0): -6.1298 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2139 2.00000
2 -21.6965 2.00000
3 -21.6469 2.00000
4 -21.5352 2.00000
5 -21.5079 2.00000
6 -21.4072 2.00000
7 -21.3870 2.00000
8 -21.3412 2.00000
9 -21.3079 2.00000
10 -21.2860 2.00000
11 -21.2739 2.00000
12 -21.2555 2.00000
13 -21.2087 2.00000
14 -21.1000 2.00000
15 -21.0978 2.00000
16 -20.9742 2.00000
17 -20.9331 2.00000
18 -20.9252 2.00000
19 -20.8662 2.00000
20 -20.8270 2.00000
21 -20.7753 2.00000
22 -20.7659 2.00000
23 -20.7425 2.00000
24 -20.7101 2.00000
25 -20.6158 2.00000
26 -20.5238 2.00000
27 -20.4650 2.00000
28 -20.4335 2.00000
29 -20.3631 2.00000
30 -20.3392 2.00000
31 -20.3027 2.00000
32 -20.2791 2.00000
33 -20.2716 2.00000
34 -20.2046 2.00000
35 -20.1875 2.00000
36 -20.1116 2.00000
37 -20.1047 2.00000
38 -20.0868 2.00000
39 -20.0637 2.00000
40 -20.0511 2.00000
41 -20.0438 2.00000
42 -19.9507 2.00000
43 -19.9399 2.00000
44 -19.9103 2.00000
45 -19.8934 2.00000
46 -19.8600 2.00000
47 -19.8411 2.00000
48 -19.8231 2.00000
49 -19.7671 2.00000
50 -19.7580 2.00000
51 -19.7452 2.00000
52 -19.7343 2.00000
53 -19.7130 2.00000
54 -19.6865 2.00000
55 -19.6786 2.00000
56 -19.6689 2.00000
57 -19.6629 2.00000
58 -19.6571 2.00000
59 -19.6406 2.00000
60 -19.6343 2.00000
61 -19.6285 2.00000
62 -19.6176 2.00000
63 -19.6141 2.00000
64 -19.6007 2.00000
65 -19.5850 2.00000
66 -19.5696 2.00000
67 -19.5599 2.00000
68 -19.5488 2.00000
69 -19.5384 2.00000
70 -19.4116 2.00000
71 -11.5462 2.00000
72 -11.1179 2.00000
73 -11.0294 2.00000
74 -10.7888 2.00000
75 -10.7677 2.00000
76 -10.7322 2.00000
77 -10.7219 2.00000
78 -10.6806 2.00000
79 -10.6285 2.00000
80 -10.5681 2.00000
81 -10.3506 2.00000
82 -9.9608 2.00000
83 -9.9453 2.00000
84 -9.9376 2.00000
85 -9.7884 2.00000
86 -9.7757 2.00000
87 -9.7545 2.00000
88 -9.7469 2.00000
89 -9.6897 2.00000
90 -9.6069 2.00000
91 -9.5581 2.00000
92 -9.3025 2.00000
93 -9.0534 2.00000
94 -8.8973 2.00000
95 -8.8812 2.00000
96 -8.7926 2.00000
97 -8.7657 2.00000
98 -8.7453 2.00000
99 -8.7092 2.00000
100 -8.6418 2.00000
101 -8.5722 2.00000
102 -8.5131 2.00000
103 -8.4639 2.00000
104 -8.3284 2.00000
105 -8.3005 2.00000
106 -8.2625 2.00000
107 -8.1601 2.00000
108 -8.1243 2.00000
109 -8.0234 2.00000
110 -8.0172 2.00000
111 -8.0084 2.00000
112 -7.9798 2.00000
113 -7.9186 2.00000
114 -7.9018 2.00000
115 -7.8736 2.00000
116 -7.8380 2.00000
117 -7.8177 2.00000
118 -7.8001 2.00000
119 -7.7706 2.00000
120 -7.7290 2.00000
121 -7.7032 2.00000
122 -7.6705 2.00000
123 -7.6582 2.00000
124 -7.6110 2.00000
125 -7.5901 2.00000
126 -7.5440 2.00000
127 -7.5261 2.00000
128 -7.4878 2.00000
129 -7.4802 2.00000
130 -7.4641 2.00000
131 -7.4089 2.00000
132 -7.3935 2.00000
133 -7.3421 2.00000
134 -7.3373 2.00000
135 -7.3244 2.00000
136 -7.2556 2.00000
137 -7.1996 2.00000
138 -7.1805 2.00000
139 -7.0083 2.00000
140 -6.9220 2.00000
141 -6.7462 2.00000
142 -6.3620 2.00000
143 -6.0531 2.00000
144 -5.8452 2.00000
145 -5.7307 2.00000
146 -5.6947 2.00000
147 -5.6529 2.00000
148 -5.5894 2.00000
149 -5.5292 2.00000
150 -5.4976 2.00000
151 -5.4486 2.00000
152 -5.4204 2.00000
153 -5.3855 2.00000
154 -5.3500 2.00000
155 -5.3309 2.00000
156 -5.2956 2.00000
157 -5.2861 2.00000
158 -5.2744 2.00000
159 -5.2449 2.00000
160 -5.2353 2.00000
161 -5.2270 2.00000
162 -5.1871 2.00000
163 -5.1537 2.00000
164 -5.1285 2.00000
165 -5.1105 2.00000
166 -5.1031 2.00000
167 -5.0741 2.00000
168 -5.0060 2.00000
169 -4.9937 2.00000
170 -4.9601 2.00000
171 -4.9228 2.00000
172 -4.9146 2.00000
173 -4.8875 2.00000
174 -4.8506 2.00000
175 -4.8297 2.00000
176 -4.8242 2.00000
177 -4.7977 2.00000
178 -4.7630 2.00000
179 -4.7157 2.00000
180 -4.6992 2.00000
181 -4.6818 2.00000
182 -4.6550 2.00000
183 -4.6480 2.00000
184 -4.6225 2.00000
185 -4.5893 2.00000
186 -4.5660 2.00000
187 -4.5622 2.00000
188 -4.5426 2.00000
189 -4.5398 2.00000
190 -4.5217 2.00000
191 -4.4978 2.00000
192 -4.4594 2.00000
193 -4.4323 2.00000
194 -4.4167 2.00000
195 -4.4014 2.00000
196 -4.3911 2.00000
197 -4.3544 2.00000
198 -4.3495 2.00000
199 -4.3228 2.00000
200 -4.2810 2.00000
201 -4.2510 2.00000
202 -4.2231 2.00000
203 -4.1945 2.00000
204 -4.1694 2.00000
205 -4.1493 2.00000
206 -4.1446 2.00000
207 -4.1132 2.00000
208 -4.0891 2.00000
209 -4.0841 2.00000
210 -4.0594 2.00000
211 -4.0495 2.00000
212 -4.0310 2.00000
213 -3.9845 2.00000
214 -3.9409 2.00000
215 -3.9094 2.00000
216 -3.8784 2.00000
217 -3.8681 2.00000
218 -3.8076 2.00000
219 -3.7977 2.00000
220 -3.7796 2.00000
221 -3.7668 2.00000
222 -3.7578 2.00000
223 -3.7386 2.00000
224 -3.6948 2.00000
225 -3.6691 2.00000
226 -3.6475 2.00000
227 -3.6293 2.00000
228 -3.6114 2.00000
229 -3.6033 2.00000
230 -3.5833 2.00000
231 -3.5650 2.00000
232 -3.5563 2.00000
233 -3.5431 2.00000
234 -3.5150 2.00000
235 -3.4832 2.00000
236 -3.4463 2.00000
237 -3.4186 2.00000
238 -3.4115 2.00000
239 -3.3965 2.00000
240 -3.3692 2.00000
241 -3.3617 2.00000
242 -3.3353 2.00000
243 -3.2976 2.00000
244 -3.2834 2.00000
245 -3.2539 2.00000
246 -3.2025 2.00000
247 -3.1847 2.00000
248 -3.1786 2.00000
249 -3.1642 2.00000
250 -3.1483 2.00000
251 -3.1253 2.00000
252 -3.1084 2.00000
253 -3.0788 2.00000
254 -3.0700 2.00000
255 -3.0398 2.00000
256 -3.0142 2.00001
257 -2.9944 2.00001
258 -2.9609 2.00003
259 -2.9594 2.00003
260 -2.9505 2.00004
261 -2.9388 2.00006
262 -2.9038 2.00017
263 -2.8845 2.00029
264 -2.8749 2.00037
265 -2.8569 2.00059
266 -2.7998 2.00233
267 -2.7736 2.00410
268 -2.7418 2.00771
269 -2.7115 2.01326
270 -2.6676 2.02609
271 -2.6636 2.02757
272 -2.6012 2.05484
273 -2.5506 2.07069
274 -2.5414 2.07081
275 -2.5179 2.06412
276 -2.4973 2.04721
277 -2.4535 1.96210
278 -2.4473 1.94355
279 -2.4060 1.77160
280 -2.3905 1.68522
281 2.6622 -0.00000
282 3.1223 0.00000
283 3.6661 0.00000
284 4.0584 0.00000
285 4.3830 0.00000
286 4.4073 0.00000
287 4.5009 0.00000
288 4.5820 0.00000
289 4.6567 0.00000
290 4.8459 0.00000
291 4.9458 0.00000
292 5.0633 0.00000
293 5.1165 0.00000
294 5.2997 0.00000
295 5.3032 0.00000
296 5.3843 0.00000
297 5.4190 0.00000
298 5.4363 0.00000
299 5.5466 0.00000
300 5.5563 0.00000
301 5.5922 0.00000
302 5.7005 0.00000
303 5.7774 0.00000
304 5.8427 0.00000
305 5.8656 0.00000
306 5.9435 0.00000
307 6.0148 0.00000
308 6.0853 0.00000
309 6.1609 0.00000
310 6.2155 0.00000
311 6.2482 0.00000
312 6.2822 0.00000
313 6.3379 0.00000
314 6.3723 0.00000
315 6.4098 0.00000
316 6.4499 0.00000
317 6.4820 0.00000
318 6.4989 0.00000
319 6.5415 0.00000
320 6.5651 0.00000
321 6.5988 0.00000
322 6.6165 0.00000
323 6.6464 0.00000
324 6.6825 0.00000
325 6.6988 0.00000
326 6.7499 0.00000
327 6.7935 0.00000
328 6.7991 0.00000
329 6.8632 0.00000
330 6.8766 0.00000
331 6.9257 0.00000
332 6.9276 0.00000
333 6.9378 0.00000
334 6.9934 0.00000
335 7.0279 0.00000
336 7.0461 0.00000
337 7.0833 0.00000
338 7.1035 0.00000
339 7.1875 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1942 2.00000
2 -21.7455 2.00000
3 -21.6055 2.00000
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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 57473.99995 57420.95697-68860.74296 3.85900 307.02621 -148.11793
Hartree 67573.66247 67194.82619-56731.23650 30.17699 302.71681 -41.09995
E(xc) -2611.21311 -2609.48919 -2610.90207 0.78603 -0.15201 -0.34078
Local ************************117703.92981 -10.33574 -613.01683 147.08766
n-local -803.96308 -795.71300 -779.57153 -9.16330 -0.90072 -4.22223
augment 337.12255 331.43471 328.77221 -0.32037 0.33864 3.10475
Kinetic 10559.59634 10467.87230 10425.37572 -6.89252 4.42509 46.60879
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.6991109 -25.4742931 -40.7781192 8.1100856 0.4371967 3.0203058
in kB -11.3071533 -18.3476465 -29.3700993 5.8412213 0.3148873 2.1753500
external PRESSURE = -19.6749664 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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length of vectors
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0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.109E+02 0.119E+02 -.419E-03 -.678E-04 0.701E-03
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0.890E+01 0.630E+02 -.126E+03 -.130E+02 -.788E+02 0.112E+03 0.528E+01 0.155E+02 0.122E+02 0.511E-03 0.104E-03 -.209E-02
0.552E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.510E+01 -.584E-03 -.249E-03 0.180E-02
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0.131E+02 0.213E+03 -.903E+03 -.190E+02 -.235E+03 0.919E+03 0.594E+01 0.219E+02 -.161E+02 -.132E-03 -.368E-03 -.255E-02
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0.768E+02 0.127E+03 -.992E+03 -.888E+02 -.131E+03 0.102E+04 0.120E+02 0.342E+01 -.293E+02 -.719E-03 -.348E-03 -.253E-02
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.225E-03 -.359E-03 0.324E-02
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0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 -.237E-03 0.220E-03 0.835E-03
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0.446E+01 0.490E+02 0.702E+03 -.452E+01 -.641E+02 -.705E+03 0.158E+00 0.151E+02 0.362E+01 0.231E-03 0.517E-03 0.154E-02
0.475E+02 0.623E+02 -.184E+03 -.617E+02 -.757E+02 0.168E+03 0.131E+02 0.136E+02 0.174E+02 -.178E-03 0.160E-03 -.217E-02
0.119E+01 -.921E+02 0.655E+03 -.336E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.264E-03 0.279E-03 0.170E-02
0.234E+02 0.156E+02 -.390E+03 -.333E+02 -.928E+01 0.402E+03 0.100E+02 -.636E+01 -.122E+02 -.320E-03 0.379E-03 -.260E-02
-.362E+02 0.228E+02 0.127E+03 0.459E+02 -.302E+02 -.112E+03 -.973E+01 0.739E+01 -.145E+02 -.475E-03 -.956E-04 -.881E-03
0.560E+02 -.114E+03 -.645E+03 -.735E+02 0.115E+03 0.626E+03 0.175E+02 -.121E+01 0.194E+02 0.345E-03 0.970E-03 -.439E-02
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0.488E+02 -.138E+03 -.814E+03 -.222E+02 0.124E+03 0.808E+03 -.265E+02 0.132E+02 0.535E+01 -.161E-02 0.243E-03 -.287E-02
0.586E+02 0.997E+02 -.913E+03 -.662E+02 -.103E+03 0.925E+03 0.767E+01 0.361E+01 -.128E+02 -.207E-02 -.269E-02 -.281E-02
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0.859E+02 -.152E+03 -.694E+03 -.983E+02 0.176E+03 0.669E+03 0.123E+02 -.238E+02 0.257E+02 -.245E-04 -.134E-03 -.243E-02
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0.154E+03 -.127E+03 -.860E+03 -.186E+03 0.140E+03 0.843E+03 0.317E+02 -.134E+02 0.160E+02 -.223E-02 0.753E-03 0.800E-03
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-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.378E-04 0.136E-03 0.444E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.207E-04 0.137E-04 0.423E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.576E-04 -.108E-03 0.501E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.114E-03 -.199E-03 0.484E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.290E-04 0.687E-04 0.504E-03
-.299E+02 0.430E+02 -.292E+02 0.353E+02 -.466E+02 0.247E+02 -.537E+01 0.354E+01 0.444E+01 -.126E-03 -.310E-04 -.476E-03
0.458E+02 0.545E+02 -.938E+02 -.515E+02 -.591E+02 0.904E+02 0.570E+01 0.463E+01 0.343E+01 0.812E-04 0.116E-03 -.379E-03
0.503E+02 -.752E+02 -.145E+03 -.554E+02 0.817E+02 0.145E+03 0.523E+01 -.637E+01 0.542E+00 -.152E-04 0.289E-03 -.279E-03
-.254E+02 0.748E+02 -.160E+03 0.278E+02 -.825E+02 0.161E+03 -.238E+01 0.773E+01 -.350E+00 0.477E-04 -.155E-03 -.274E-03
0.273E+02 -.378E+01 -.197E+03 -.315E+02 0.122E+01 0.203E+03 0.418E+01 0.259E+01 -.645E+01 -.427E-04 -.812E-04 -.207E-03
-.802E+02 -.499E+02 -.154E+03 0.871E+02 0.550E+02 0.154E+03 -.668E+01 -.506E+01 -.507E+00 0.172E-02 0.112E-02 0.231E-03
-.140E+02 -.151E+02 -.196E+03 0.174E+02 0.150E+02 0.205E+03 -.312E+01 0.348E-02 -.802E+01 -.286E-03 0.175E-03 0.962E-03
0.495E+02 -.679E+02 -.203E+03 -.525E+02 0.722E+02 0.211E+03 0.260E+01 -.393E+01 -.743E+01 -.415E-03 0.295E-03 -.130E-03
-----------------------------------------------------------------------------------------------
-.932E+02 -.782E+02 0.529E+02 0.298E-12 -.298E-12 0.250E-11 0.933E+02 0.782E+02 -.528E+02 -.215E-02 -.244E-02 -.738E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.037949 0.055560 0.014484
3.59852 1.21201 7.19910 -0.071513 -0.054910 0.020940
2.95497 0.87438 14.27923 -0.086336 -0.051787 -0.015882
0.93550 3.87752 3.50982 -0.018325 -0.010401 0.084560
0.86725 3.72603 10.84013 -0.206226 0.331121 -0.692778
3.38170 3.61775 5.35951 0.014410 0.014260 0.064823
3.33588 3.40154 12.57230 -0.103422 -0.030515 0.040412
1.21249 6.15458 8.95201 -0.053100 -0.156500 0.100366
3.65594 6.08705 7.18763 0.009993 0.020201 0.114799
3.09188 5.80031 14.38355 0.152343 -0.056522 0.235208
1.06302 8.73520 3.43736 0.015425 -0.009665 0.087995
0.81718 8.54004 10.86348 0.261886 -0.080338 -0.041029
3.46113 8.49872 5.35635 -0.002353 -0.048633 0.087737
3.32650 8.19990 12.62048 -0.111744 0.112694 0.066956
6.04509 1.69179 9.06343 0.066061 -0.091390 -0.240341
8.42924 0.96791 7.22369 0.080155 -0.006172 -0.013729
7.89491 1.20782 14.46801 -0.004943 0.044414 0.010678
5.77098 3.59982 3.48316 0.014603 0.023053 0.069817
5.80366 4.14238 10.80307 -0.179022 0.885709 -0.299706
8.20936 3.39079 5.37960 0.035446 0.001542 0.098511
8.12362 3.44775 12.55834 -0.007838 -0.057984 0.034187
6.11699 6.61877 9.02632 -0.044501 -0.064896 0.093264
8.49158 5.89577 7.15046 0.002388 0.031427 0.085470
7.91461 6.42190 15.31939 -0.045934 -0.131500 -0.101175
5.84218 8.47711 3.46119 0.001981 0.012466 0.077998
5.70641 9.01642 10.85556 0.328972 -0.663508 0.435220
8.30775 8.28976 5.30811 0.003883 -0.011747 0.118723
8.14226 8.34008 12.77928 -0.046737 -0.081788 -0.004202
9.38526 3.78461 15.24529 -0.031614 -0.031807 0.065453
5.25403 2.20166 15.28201 0.013366 0.004994 0.109196
5.79530 4.91063 16.84198 -0.428036 0.393639 0.252483
0.65333 0.17188 2.42458 -0.009878 -0.011900 -0.031485
0.74994 0.30361 10.27605 -0.112632 0.000735 -0.066250
2.89341 2.36961 6.29161 -0.001914 0.038295 -0.016806
2.95450 1.83742 12.95035 0.005108 -0.059935 -0.056213
1.46045 2.64167 2.52413 0.008969 0.008445 -0.041125
1.47769 2.71859 9.72552 -0.026764 -0.109444 -0.044143
4.03057 4.79419 6.27937 0.011089 -0.108686 -0.058766
3.44743 4.29066 13.92864 -0.028866 0.200483 0.168865
4.48867 3.03385 4.31613 0.054489 -0.022633 -0.047034
4.32554 3.67707 11.26406 -0.428102 -0.668598 1.157750
2.12600 4.26732 4.55778 -0.071249 0.019050 -0.050468
1.88712 3.96425 12.04172 0.028978 -0.041888 0.008640
2.56083 0.70821 8.35057 0.041787 -0.002399 -0.024625
1.46609 0.71346 14.93455 0.017750 -0.050483 -0.099778
0.09234 1.43359 7.87808 -0.024066 0.023706 -0.033576
8.73904 2.25124 15.42638 0.013458 0.068701 -0.034585
0.45069 5.09392 2.57366 0.006802 -0.002785 -0.017646
0.64666 5.15975 10.10701 -0.252199 0.133457 -0.361337
2.96019 7.25541 6.28748 -0.022933 0.083501 -0.067342
3.64698 6.71476 13.14979 -0.045856 -0.104894 -0.007621
1.57142 7.45479 2.50207 0.002965 -0.011793 -0.032310
1.35941 7.60751 9.65855 -0.030483 0.103229 0.061577
4.06550 9.69238 6.28906 0.018882 -0.061052 -0.038661
3.64711 9.21203 13.85759 -0.036600 -0.036627 -0.028311
4.59993 7.91068 4.35144 0.056428 0.007713 -0.041965
4.24174 8.50351 11.33393 0.371319 0.218064 -0.476421
2.23129 9.13437 4.50555 -0.067302 0.022100 -0.051402
1.77466 8.44002 12.17912 0.024543 0.052184 0.004805
2.65578 5.64968 8.40041 0.030242 0.021122 -0.055233
0.23574 6.28246 7.66394 0.005609 0.046755 -0.055548
8.97870 5.25835 15.90713 0.126482 0.057327 -0.041851
5.39286 9.64919 2.45196 0.025663 -0.019043 -0.026139
5.56414 0.80571 10.34677 0.074113 -0.045021 0.254603
7.92117 1.92295 6.01240 -0.025910 0.061481 -0.024058
7.61467 1.96007 13.03234 0.000534 -0.002051 0.039933
6.29447 2.33133 2.54012 -0.008724 -0.005501 -0.030841
6.37552 3.18754 9.61375 0.059612 -0.047658 0.208321
8.52188 4.35878 6.64657 -0.010627 -0.108887 -0.088303
8.94740 4.18188 13.72682 -0.002039 0.050581 0.034356
9.45771 3.23266 4.35854 0.091992 -0.017077 -0.077775
9.17844 3.20512 11.41567 1.141248 -0.327166 -1.803483
6.93539 3.97313 4.56129 -0.069621 0.019795 -0.050286
6.83884 4.26013 12.05422 -0.022786 0.027820 -0.006448
7.34988 0.97375 8.43341 -0.105985 0.030714 0.074818
6.48207 1.06347 15.30634 0.028722 -0.116922 -0.018048
4.90850 1.83569 7.92020 0.045843 0.017748 0.062037
3.82511 1.46830 15.53420 -0.054119 0.033542 -0.022052
5.35614 4.78866 2.48025 0.012446 0.009302 -0.044443
5.68422 5.66589 10.26642 -0.202331 0.024265 -0.311498
8.00619 6.80270 5.89388 -0.018453 0.076376 -0.067606
8.04010 6.99793 13.75725 0.028591 0.100567 -0.036032
6.33458 7.19421 2.52223 0.011457 0.003568 -0.028521
6.27448 8.11851 9.63065 -0.022426 0.118919 -0.056518
8.62408 9.22829 6.60010 0.002688 -0.070424 -0.057830
8.58217 9.53395 13.93362 -0.046937 0.075893 0.026107
9.55504 8.15649 4.28762 0.093427 -0.006311 -0.072494
9.08290 8.09782 11.38952 -1.012268 0.273147 2.087504
7.03777 8.88650 4.49301 -0.086007 0.050299 -0.074617
6.70684 8.84348 12.16505 0.123813 -0.017175 0.109935
7.51958 6.08489 8.43223 -0.012438 -0.012609 -0.019327
6.46310 5.71829 15.55917 -0.018045 0.024100 -0.008432
5.02470 6.66391 7.83341 -0.029660 0.016826 -0.075566
3.95241 5.93488 15.77838 0.062442 -0.397303 -0.946952
5.34364 3.41631 16.33866 0.061157 -0.057140 0.002877
5.27551 2.69393 13.70628 -0.071964 0.052666 -0.038789
8.12814 7.63925 16.39489 0.081952 0.142998 0.082243
1.16759 3.58410 15.75999 0.047362 0.011730 0.002461
1.56907 6.32791 14.64430 -0.103682 -0.030479 0.034580
7.00591 4.53722 17.92591 0.172996 -0.152919 0.093098
4.75748 5.70875 17.93281 0.292632 -0.362734 -0.691511
0.96103 1.11568 2.52083 -0.000626 -0.002990 0.004703
1.90207 2.92574 1.70741 0.006974 -0.012089 0.017546
0.89076 5.98822 2.57460 -0.000540 -0.007691 0.010000
2.00258 7.70348 1.66802 0.001084 -0.010144 0.033228
5.72800 0.84158 2.53904 0.001547 -0.012755 -0.013070
6.67070 2.59686 1.68494 0.001242 -0.006018 0.022158
5.73064 5.71084 2.54542 0.005926 -0.005992 0.007192
6.72419 7.44694 1.66909 0.007680 -0.013485 0.029355
5.96229 2.23505 13.17234 0.021341 0.017019 0.002529
0.79223 0.15433 14.49722 0.019373 0.043058 0.045802
7.50057 8.37700 16.30416 0.061518 0.046576 0.077566
1.43518 2.64059 15.78837 -0.008285 0.064870 0.000389
1.08715 5.99821 15.42858 0.065415 0.037645 -0.108239
7.76231 5.14050 17.96736 0.180854 0.048927 -0.036763
5.12458 5.69732 18.82235 0.252246 -0.096570 0.459906
3.64086 6.37505 16.57078 -0.337793 0.380953 0.530820
-----------------------------------------------------------------------------------
total drift: 0.014693 -0.006982 0.051965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3535201164 eV
energy without entropy= -846.4960799084 energy(sigma->0) = -846.40104005
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.608 0.935 0.479 2.022
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.986 0.502 2.117
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.528 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.937 0.462 2.018
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.088
27 0.617 0.981 0.519 2.116
28 0.597 0.880 0.422 1.899
29 0.623 0.957 0.475 2.055
30 0.623 0.969 0.491 2.084
31 0.608 0.913 0.446 1.967
32 1.239 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 2.975 0.006 4.217
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 3.007 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.239 3.003 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.240 2.967 0.010 4.216
46 1.230 3.006 0.005 4.241
47 1.237 2.961 0.006 4.203
48 1.239 2.972 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 2.994 0.006 4.238
52 1.238 2.972 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 2.985 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.233
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 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 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 1.239 2.954 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.243 2.974 0.007 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 2.960 0.004 4.193
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 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.952 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.975 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.239 2.994 0.010 4.242
95 1.227 2.999 0.004 4.231
96 1.246 2.980 0.011 4.236
97 1.245 2.954 0.011 4.210
98 1.245 2.957 0.011 4.213
99 1.243 2.963 0.010 4.216
100 1.246 2.950 0.011 4.206
101 1.249 2.940 0.011 4.199
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.158 0.006 0.000 0.164
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.13 239.29 16.09 363.51
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1102.130
User time (sec): 887.069
System time (sec): 215.060
Elapsed time (sec): 1102.672
Maximum memory used (kb): 953116.
Average memory used (kb): N/A
Minor page faults: 343779
Major page faults: 0
Voluntary context switches: 25601