>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 RMua RMub RMuc Jtyp
1 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0
!
! Max_dst(dist) (angles) Bond-Valence Calc.
3.5000 0.0000 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/
