Re: Bond lengths calculation by Fullprof

[Armel Le Bail]

For those who use fullprof  could someone tell me how to generate the bond lengths 
and angles with their esd' s by fullprof? I have already tried to do what is reffered 
to an old mail at reitveld list regarding the generation of the bond lenths. 
According to this mail this is possible by setting the parameter JDIST to 3 but 
unfortunately it didn't work.

The fact is that the Fullprof manual does not mention any JDIST=3
option.

Some text about that option is in the fp2k.inf file :
 The calculation of distances and angles, as well as bond
   valence sums can be done automatically, without using external
   programs (e.g. BONDSTR). This is obtained using JDIST=3,4.
   Output files with extension dis contain all the relevant
   information for the different phases.

Trying to guess what should have been explained into the manual,
I succeeded in making the stuff working in one hour this morning  ;-)).
The tbbaco.pcr example was taken from the series of Fullprof
examples, and the following changes were made :

Sy0 =1 and Sym =1 at the following line :

!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 Syo Prf Ins Rpa Sym Hkl Fou Sho Ana
0   0   1   0   1   0   4   0   1   1   0   1   1   0   0   0   0

Then :
More = 1 as below,
then 2 additional lines are needed , with jdi (=JDIST) = 3 at the first
additional line and details about the distance calculations in the second
additional line, before the space group :

!---
!  Data for PHASE number:   1  == Current R_Bragg for Pattern#  1: 8.85
!---
Tb2BaCoO5   
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ   Nvk Npr More
5   0   0 0.0 0.0 1.0   0   0   0   0   0 1188.24   0   5   1
!
!Jvi Jdi Hel Sol Mom Ter  Brind   RMuaRMubRMuc   Jtyp
1   3   0   0   0   0  1.  0.  0.  0.   0
!
! Max_dst(dist) (angles)  Bond-Valence Calc.
   3.5000  0.1  
I m m m  --Space group symbol


This should work (at least in that case), provided
you perform the last refinement cycle at which the
calculation is done.

In case of problems, use the old good BONDSTR.EXE program, 
available at the same place as Fullprof by anonymous FTP :
charybde.saclay.cea.fr/pub/divers/fullp/ms-dos/

Best,

Armel Le Bail
http://sdpd.univ-lemans.fr/course/

RE: Bond lengths calculation by Fullprof

[Yokochi, Alexandre]

Armel, Irini, and all,

The option to do bond length calculations and BVS calculations, etc,
is not explicitly given in the HTML fullprof manual.  It is, however,
described in the appendix included with the more recent releases of Fullprof
(you know, the big ol pdf file called something like app_fp2k_man.pdf, right
about page 20).  I only caught onto it after I had a lead from someone here.
Below, is a slice of a prf file that does the bond lengths and stuff
correctly.  Also, if you're really interested in the BVS calculations, you
may be better off using Brown's Valist program.

AlexY




!  ZeroCodeSycosCode   SysinCode  Lambda Code MORE
-Patt# 1
 -0.01583   0.50  0.0   0.10  0.0   0.10 0.000.00   0
!   Background coefficients/codes  for Pattern#  1
  138.71 -4.4682 0.53262  0.  0.  0.
   0.500   0.500   0.500   0.100   0.100   0.100
!---

!  Data for PHASE number:   1  == Current R_Bragg for Pattern#  1: 0.00
!---

2H-CuScO2

!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ   Nvk Npr More
   4   0   0 0.0 0.0 1.0   0   0   0   0   00.00   0   7   1
!
!Jvi Jdi Hel Sol Mom Ter  Brind   RMuaRMubRMuc   Jtyp
   2   3   0   0   0   0  1.  0.  0.  0.   1
!
! Max_dst(dist) (angles)  Bond-Valence Calc.
  2.9000180.BVS
!  N_cations   N_anions Tolerance(%) / Name or cations/ and Anions
   3   1   80.00
CU+1 SC+3 MG+2
O-2 
!
P 63/m m c   --Space group symbol
!Atom Typ   XYZ Biso  Occ In Fin N_t Spc
/Codes
!beta11   beta22   beta33   beta12   beta13   beta23  /Codes
Cu   CU  0.35645  0.71293  0.25000  0.0  2.0   0   0   20
   10.2010.40 0.00 0.10 0.00