Re: [sdpd] Fullprof: separator missing & thermal parameters

[Armel Le Bail <armel...@fluo.univ-lemans.fr>]

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>What does "separator missing" mean in Fullprof ?

I never encountered that error. In the Fortran source code (Ffaux.for),
it is question of having a blank or a tab in first position, but
it is not clear which line (a separator is a blank or a tab):

c---- if not 1rst field, 1rst character must be a separator 
      if (nC_L.gt.1) Then   
      nC_L = nC_L+1    
      Car  = aLine(nC_L:nC_L)    
      if (Car.ne.' ' .and. Car.ne.cTab) then     
      iErr = iErrSepMiss              ! separator missing    
      Return    
     end if    
     nC_X = nC_X+1  
     End if

I have tried to introduce faults in a .pcr file without obtaining that
kind of answer. Having your .pcr would help to understand.

>I also wish to know how to set the "initial thermal parameters" in a first
>Rietveld Refinement try.

Depends on the temperature measurement and on the kind of
sample :

-room temperature
             -  inorganic sample :    thermal B factor for
                                          O, F, N :    B = 1. to 1.5
                                          small cations (Fe, Zn, ...) : B = 0.5 
                                          large cations : B = 1. to 1.5
             -  organic sample :
                                       C, O, N : B = 2. to 3.

- low temperature : less than above, divide by 2 if T < 40K.

These are only recommendations...

Best,

Armel Le Bail
http://www.cristal.org/