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
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*********************************************************************************************
Pr. Francois GOUTENOIRE
e-mail: 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
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