[Pw_forum] bfgs optimization not going anywhere
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Tue Nov 24 10:53:05 CET 2015
Dear Matej
I do not see anything particularly wrong in your input. But you are putting together a lot of things that do not make convergence easier...
1) open shell (are you sure you need it even if your total number of electrons is odd?)
2) dipole correction (maybe you can add the correction after a bit of optimization...)
3) k-points (block all the metal atoms and use gamma only. Then refine the optimization, if you are sure you need dispersion, or perform a nscf
calculation to have DOS or whatever)
4) DFT-D2 (known huge overestimation of metal-molecule interaction, see Grimme's 2010 paper if I remember well. vdwdf is better for such systems, and
the open-shell implementation has been recently added to the code).
You may try to switch off one or two of such features and see what happens. It is not a solution to your problem, I know...
HTH
Giuseppe
On Tuesday, November 24, 2015 09:43:02 AM Matej Huš wrote:
> 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
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************
Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterotondo Stazione (RM)
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
ResearcherID: F-6308-2012
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