Dear Francois, As you say there were a couple of things wrong in your INP file:
1. The bond valence sum for W will get calculated for each W in the cell. The valence sum then becomes 6*4=24 in this specific case. 2. You just need to specify the atom labels as O1 O3 and O4. The lines you need are: atomic_interaction W1_0_val = (Exp((1.921-R)/0.37)); ai_radius 3.5 ai_sites_1 W1 ai_sites_2 "O4 O1 O3" penalty = val_weight ( W1_0_val-24)^2; prm W1_0_num = W1_0_val;:23.39556` Best, John ********************************************************************** Prof John S.O. Evans, Professor of Inorganic and Solid State Chemistry, Department of Chemistry, Science Laboratories, South Road, Durham, DH1 3LE. Tel: 0191 33 42093 (direct) Fax: 0191 384 4737 Office: CG109j http://www.dur.ac.uk/chemistry http://www.dur.ac.uk/chemistry/staff/profile/?id=180 http://www.dur.ac.uk/john.evans [sent from desktop] From: rietveld_l-requ...@ill.fr <rietveld_l-requ...@ill.fr> On Behalf Of François Goutenoire Sent: 07 March 2019 16:42 To: rietveld_l@ill.fr Subject: Re: Bond Valence Restraints in Topas Dear all, At least I have the beginning of my question : The labeling of the atoms are not needed !!! '---------------Bond valence Penalty------------------------------------------------- ' this is valence penalty for a W site '------------------------------------------------------------------------------------ prm !val_weight 1.0 'this weights the valence penalties relative to other penalties atomic_interaction W1_0_val = (Exp((1.917-R)/0.37)); ai_radius 2.5 ai_sites_1 W1 ai_sites_2 "O4 O1 O1 O1 O3" penalty = val_weight ( W1_0_val-6)^2; ' instead of : ai_radius 3.5 ai_sites_1 W1 ai_sites_2 "O4_0 O1_8 O1_0 O1_6 O3_0" penalty = val_weight ( W1_0_val-6)^2; WRONG !!!!! prm W1_0_num = W1_0_val/4;:4.25724` ! Divided by the site symmetry 4 It gives the same solution as BondStr ------------------------------------------------------------------- => Bond-valence and coordination of atom: W1 occupancy: 1.000( 0) ------------------------------------------------------------------- (W1 )-(O1 ) : 1.9408( 0) 0.938( 0) (W1 )-(O1 ) : 1.9408( 0) 0.938( 0) (W1 )-(O1 ) : 1.9408( 0) 0.938( 0) (W1 )-(O3 ) : 2.4695( 0) 0.225( 0) (W1 )-(O4 ) : 1.8435( 0) 1.220( 0) Coordination number: 5 Eff.Coor. number: 5.00 for atom: W1 Average distance : 2.0271( 0) Distortion: 122.539 xE-04 Predicted distance: 1.8495 Single bond-valence S= 1.200 Valence: 6.000 Sums: 4.257( 0) Deviation from the Valence Sum Rule (r1,%dev): -1.743 29.045 {r1=Sumj(sij)-Vi, %dev=100abs(r1)/Vi} Deviation from the Equal Valence Rule (r2): 0.332 {r2=<sij-<sij>>rms} I need now to see the penalties !! need also some help ! Best whishes, François Le 07/03/2019 à 16:03, François Goutenoire a écrit : Dear Rietveld users, especially Topas users, I am now exploring the TOPAS in launch mode with some possibilities.... I am trying to use the Bond Valence Restraints on the ZrW2O8 (Tutorial 17 from John Evans) I am difficulties to run the Bond Valence Restraints see files on the link http://perso.univ-lemans.fr/~fgouten/Topas If some one have used such restraint ? Best whishes François Goutenoire ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please do NOT attach files to the whole list <alan.he...@neutronoptics.com><mailto:alan.he...@neutronoptics.com> Send commands to <lists...@ill.fr><mailto:lists...@ill.fr> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -- ********************************************************************************************* Pr. Francois GOUTENOIRE e-mail: francois.gouteno...@univ-lemans.fr<mailto:francois.gouteno...@univ-lemans.fr> Tel: 02.43.83.33.54 FAX: 02.43.83.35.06 Skype Entreprise visio conférence Département des Oxydes et Fluorures Institut des Molécules et des Matériaux du Mans IMMM - UMR CNRS 6283 Université du Maine - Avenue Olivier Messiaen F-72085 Le Mans Cedex 9 FRANCE ********************************************************************************************* Formation Rietveld CNRS 2019 https://cnrsformation.cnrs.fr/stage.php?stage=19089 Formation SAXS et Réflectivités pour couches minces et matériaux nanostructurés. https://cnrsformation.cnrs.fr/stage.php?stage=19093 Bibliographie https://scholar.google.fr/citations?hl=fr&user=qC-lmN4AAAAJ&view_op=list_works&authuser=1&sortby=title https://orcid.org/0000-0001-5339-3002
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please do NOT attach files to the whole list <alan.he...@neutronoptics.com> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
