[Pw_forum] bfgs optimization not going anywhere
Matej Huš
matej.hus at gmail.com
Tue Nov 24 09:43:02 CET 2015
Dear PW community
I have a problem when trying to find optimized geometry of an adsorbed
intermediate in "benzene" hydrogenation on Ru surface (see input below).
I believe I am fairly close to optimised structure since I'm only adding one
hydrogen atom to an already optimised reactant and only slight displacing
the adjacent atoms.
The problem is that BFGS doesn't seem to go anywhere. Energy only
fluctuates, which to my understanding is a sign of being close to a minimum.
However, forces remain large.
I've switched to the damp algorithm and the problem persists. I've searched
through the forum and the usual approaches of tackling this issue do not
seem to work.
Any ideas? Thank you!
Matej Hus
Laboratory of Catalysis and Chemcial Reaction Engineering
National Institute of Chemistry
Ljubljana, Slovenia
OUTPUT:
Total force = 0.377547 Total SCF correction = 0.000233
Total force = 0.290735 Total SCF correction = 0.000272
Total force = 0.292438 Total SCF correction = 0.000238
Total force = 0.338997 Total SCF correction = 0.000229
Total force = 0.358435 Total SCF correction = 0.000297
Total force = 0.337403 Total SCF correction = 0.000028
Total force = 0.348615 Total SCF correction = 0.000012
Total force = 0.353731 Total SCF correction = 0.000027
Total force = 0.356168 Total SCF correction = 0.000037
Total force = 0.357346 Total SCF correction = 0.000022
Total force = 0.357909 Total SCF correction = 0.000028
Total force = 0.358211 Total SCF correction = 0.000040
Total force = 0.358327 Total SCF correction = 0.000048
Total force = 0.358419 Total SCF correction = 0.000029
Total force = 0.288584 Total SCF correction = 0.000013
Total force = 0.281519 Total SCF correction = 0.000024
Total force = 0.325271 Total SCF correction = 0.000022
Total force = 0.342948 Total SCF correction = 0.000049
Total force = 0.350916 Total SCF correction = 0.000026
Total force = 0.354742 Total SCF correction = 0.000015
total energy = -7426.57738045 Ry
total energy = -7426.51356677 Ry
total energy = -7426.57388244 Ry
total energy = -7426.57758011 Ry
total energy = -7426.57784907 Ry
total energy = -7426.57707917 Ry
total energy = -7426.57763184 Ry
total energy = -7426.57777696 Ry
total energy = -7426.57782155 Ry
total energy = -7426.57783739 Ry
total energy = -7426.57784377 Ry
total energy = -7426.57784657 Ry
total energy = -7426.57784787 Ry
total energy = -7426.57784849 Ry
total energy = -7426.51197755 Ry
total energy = -7426.57231380 Ry
total energy = -7426.57690438 Ry
total energy = -7426.57767359 Ry
total energy = -7426.57782320 Ry
total energy = -7426.57785046 Ry
INPUT
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = './tmp/$filename/' ,
pseudo_dir = '../../pseudo/' ,
prefix = '$PROJECT.$PREFIX' ,
tstress = .true. ,
tprnfor = .true. ,
tefield = .true.
,
dipfield = .true.
,
wf_collect = .true. ,
forc_conv_thr = 1.0d-2 ,
etot_conv_thr = 1.0d-3 ,
/
&SYSTEM
ibrav = 0,
nat = 169,
ntyp = 4,
ecutwfc = 50. ,
ecutrho = 400. ,
occupations = 'smearing' ,
degauss = 0.01 ,
smearing = 'gaussian' ,
nspin = 2,
starting_magnetization(3) = 0.1D0,
edir = 3 ,
emaxpos = 0.70 ,
eopreg = 0.10 ,
eamp = 0. ,
vdw_corr = 'grimme-d2' ,
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.7 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
C 12.0107 C.pbe-van_ak.UPF
O 15.9994 O.pbe-van_ak.UPF
H 1.00794 H.pbe-van_ak.UPF
Ru 101.07 Ru.pbe-n-van.UPF
CELL_PARAMETERS (angstrom)
16.321200000000001 0.0000000000000000 0.0000000000000000
-8.1603024666000010 14.134052780999999 0.0000000000000000
0.0000000000000000 0.0000000000000000 16.449990000000000
ATOMIC_POSITIONS {angstrom}
C 3.823435 4.428351 -2.238119
C 4.207660 7.066097 -1.957571
C 5.382535 6.245297 -2.046714
C 2.826156 6.592102 -2.044417
C 2.605150 5.211015 -1.862465
C 5.239533 4.845664 -1.857622
H 6.289090 6.563743 -2.479089
H 2.056333 7.198156 -2.447744
H 5.901797 4.091352 -2.346132
C 4.356069 8.532511 -2.316072
H 4.612650 8.548608 -3.368310
H 3.373673 9.046938 -2.254871
C 5.463282 9.426981 -1.698096
H 6.495975 8.975869 -1.885484
C 5.405119 10.834051 -2.080030
H 6.295699 11.303877 -2.501651
H 4.458970 11.177894 -2.511771
O 1.435424 4.469087 -2.181152
O 3.856994 4.338965 -3.691012
H 3.056321 3.845227 -3.936256
C 0.279435 5.298750 -2.364509
H 0.319958 6.268073 -1.757642
H -0.601019 4.681992 -2.169727
H 0.256687 5.698418 -3.369246
Ru -0.001369337 1.556584593 0.075560866
Ru -0.000332396 1.570948941 4.343508964
Ru 1.365399095 0.783715910 2.186895546
Ru 1.360130130 0.785217302 6.450041079 0 0 0
Ru -1.395141299 3.901664942 0.104266016
Ru -1.358003051 3.925332407 4.347877622
Ru 0.001086078 3.133790672 2.185915046
Ru 0.000079719 3.140892766 6.450041079 0 0 0
Ru -2.734179783 6.282896555 0.078376985
Ru -2.720474098 6.281410601 4.344732131
Ru -1.371333197 5.496660844 2.194198333
Ru -1.359970692 5.496568229 6.450041079 0 0 0
Ru -4.075816415 8.634392357 0.072172378
Ru -4.079453331 8.635363049 4.344025158
Ru -2.722886017 7.851015877 2.186163273
Ru -2.720021103 7.852243693 6.450041079 0 0 0
Ru -5.438087227 10.991883567 0.073453130
Ru -5.440646605 10.991998561 4.342465402
Ru -4.077621786 10.206705204 2.182915408
Ru -4.080071514 10.207919156 6.450041079 0 0 0
Ru -6.797369367 13.348181237 0.072990617
Ru -6.801031281 13.350484654 4.345639267
Ru -5.436787433 12.561653380 2.179262317
Ru -5.440121925 12.563594620 6.450041079 0 0 0
Ru 2.715311852 1.527647616 0.101989659
Ru 2.720550343 1.570752007 4.343568642
Ru 4.083701186 0.788237572 2.191274875
Ru 4.080330130 0.785217302 6.450041079 0 0 0
Ru 1.332796727 3.884730461 0.108449956
Ru 1.359815757 3.925053389 4.348864911
Ru 2.724454938 3.135003661 2.187748195
Ru 2.720279719 3.140892766 6.450041079 0 0 0
Ru -0.036540681 6.293690017 0.113273071
Ru 0.000250876 6.283398964 4.341473656
Ru 1.368363479 5.492984760 2.210886929
Ru 1.360229308 5.496568229 6.450041079 0 0 0
Ru -1.360181166 8.645849465 0.076512823
Ru -1.358220502 8.635315522 4.345131190
Ru 0.003606413 7.857454617 2.180903123
Ru 0.000178897 7.852243693 6.450041079 0 0 0
Ru -2.717550655 10.991441853 0.074578409
Ru -2.719667640 10.994672359 4.343879458
Ru -1.363703428 10.205564339 2.180413112
Ru -1.359871514 10.207919156 6.450041079 0 0 0
Ru -4.079425193 13.348859379 0.073102562
Ru -4.078243428 13.348918804 4.343696706
Ru -2.716957713 12.559541929 2.180220058
Ru -2.719921925 12.563594620 6.450041079 0 0 0
Ru 5.444305011 1.544140673 0.077580391
Ru 5.441262148 1.570210548 4.345124348
Ru 6.799253570 0.780757966 2.174142918
Ru 6.800530130 0.785217302 6.450041079 0 0 0
Ru 4.101075051 3.918487481 0.089328061
Ru 4.080503512 3.922448428 4.345807657
Ru 5.453996130 3.132523123 2.203765433
Ru 5.440479719 3.140892766 6.450041079 0 0 0
Ru 2.693781051 6.301502557 0.080052232
Ru 2.719965269 6.285376244 4.346166655
Ru 4.082545252 5.495838294 2.230179298
Ru 4.080429308 5.496568229 6.450041079 0 0 0
Ru 1.333524093 8.673068207 0.090057277
Ru 1.361314630 8.639443068 4.351871754
Ru 2.713937768 7.851947852 2.205515356
Ru 2.720378897 7.852243693 6.450041079 0 0 0
Ru 0.002938643 10.992338155 0.068816656
Ru 0.002246837 10.992781035 4.345012471
Ru 1.359046268 10.202045681 2.173065312
Ru 1.360328486 10.207919156 6.450041079 0 0 0
Ru -1.354515229 13.346965578 0.075509661
Ru -1.358807460 13.349373114 4.343294393
Ru 0.000846349 12.564362626 2.182306066
Ru 0.000278075 12.563594620 6.450041079 0 0 0
Ru 8.162177605 1.566177227 0.071766246
Ru 8.159873412 1.569936529 4.345021195
Ru 9.520566278 0.786144384 2.181250719
Ru 9.520730130 0.785217302 6.450041079 0 0 0
Ru 6.844051215 3.896707075 0.083664510
Ru 6.803962082 3.925582765 4.345935419
Ru 8.160944133 3.140480398 2.169878594
Ru 8.160679719 3.140892766 6.450041079 0 0 0
Ru 5.472098724 6.284364197 0.090046323
Ru 5.445173418 6.283512626 4.348352138
Ru 6.804685068 5.491581122 2.194295602
Ru 6.800629308 5.496568229 6.450041079 0 0 0
Ru 4.071317294 8.662559165 0.110981014
Ru 4.081139663 8.638147385 4.346996601
Ru 5.439541337 7.852516353 2.200433273
Ru 5.440578897 7.852243693 6.450041079 0 0 0
Ru 2.685022010 11.008754602 0.089154929
Ru 2.720793459 10.991899265 4.343967689
Ru 4.077047703 10.205591104 2.199390834
Ru 4.080528486 10.207919156 6.450041079 0 0 0
Ru 1.363042993 13.347745207 0.073583190
Ru 1.361559290 13.350430104 4.345054503
Ru 2.723577783 12.560504157 2.185933511
Ru 2.720478075 12.563594620 6.450041079 0 0 0
Ru 10.882444998 1.569152377 0.072781538
Ru 10.881496739 1.570363867 4.342648671
Ru 12.237584817 0.781437792 2.173528146
Ru 12.240930130 0.785217302 6.450041079 0 0 0
Ru 9.523726899 3.928213295 0.073805473
Ru 9.521412239 3.925515706 4.344705779
Ru 10.881229587 3.140405760 2.182553636
Ru 10.880879719 3.140892766 6.450041079 0 0 0
Ru 8.189451105 6.281486450 0.081381753
Ru 8.160703714 6.280573700 4.346822355
Ru 9.517621531 5.499394333 2.173047145
Ru 9.520829308 5.496568229 6.450041079 0 0 0
Ru 6.841663951 8.643529802 0.068313157
Ru 6.801904020 8.635893952 4.339414209
Ru 8.168141305 7.845815871 2.185333857
Ru 8.160778897 7.852243693 6.450041079 0 0 0
Ru 5.433547125 10.992149835 0.049127076
Ru 5.442657302 10.995054115 4.340836317
Ru 6.815744098 10.204943141 2.198574971
Ru 6.800728486 10.207919156 6.450041079 0 0 0
Ru 4.079480921 13.360641882 0.078153880
Ru 4.080494286 13.349362578 4.343090628
Ru 5.440940622 12.563860374 2.187844380
Ru 5.440678075 12.563594620 6.450041079 0 0 0
Ru 13.604344342 1.565286819 0.072478575
Ru 13.601163563 1.568664789 4.341371157
Ru 14.966982409 0.780981459 2.171507067
Ru 14.961130130 0.785217302 6.450041079 0 0 0
Ru 12.241120605 3.924345358 0.072554514
Ru 12.241744039 3.923837130 4.343597181
Ru 13.606742641 3.142557639 2.175631341
Ru 13.601079719 3.140892766 6.450041079 0 0 0
Ru 10.884351321 6.278690027 0.072299677
Ru 10.879668506 6.281316628 4.344298574
Ru 12.243274378 5.496483653 2.180453775
Ru 12.241029308 5.496568229 6.450041079 0 0 0
Ru 9.531759423 8.633513554 0.076632767
Ru 9.520456632 8.639518177 4.346293156
Ru 10.881698865 7.856614979 2.176720077
Ru 10.880978897 7.852243693 6.450041079 0 0 0
Ru 8.195939103 11.007704289 0.083611578
Ru 8.161520470 10.993102063 4.345293546
Ru 9.520699512 10.210057797 2.178590684
Ru 9.520928486 10.207919156 6.450041079 0 0 0
Ru 6.804866616 13.357686743 0.079162526
Ru 6.801935753 13.349151958 4.343390811
Ru 8.155982796 12.556965776 2.185900158
Ru 8.160878075 12.563594620 6.450041079 0 0 0
H 3.668277 3.396562 -1.870805
K_POINTS automatic
2 2 1 1 1 0
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