[GSAS-II] wrong intensities in calculated speactrum

[Bell, Anthony]

Having the wrong origin when refining a calibration standard in Rietveld is a common problem, I have been caught out a couple of times refining silicon standard data until I realised I was using the wrong origin.

Best wishes

Dr. Tony Bell
Senior X-ray Technician
Materials and Engineering Research Institute
Sheffield Hallam University
City Campus
Howard Street
Sheffield
S1 1WB

Anthony.Bell at shu.ac.uk
0114 225 3401

-----Original Message-----
From: gsas-ii-bounces at aps.anl.gov [mailto:gsas-ii-bounces at aps.anl.gov] On Behalf Of Monica Dapiaggi
Sent: 20 October 2017 13:59
To: Ivo Alxneit
Cc: gsas-ii at aps.anl.gov
Subject: Re: [GSAS-II] wrong intensities in calculated speactrum

Did you check which origin of the cell you are using? 
Best
Monica

---
Monica Dapiaggi

> Il giorno 20 ott 2017, alle ore 14:47, Ivo Alxneit <ivo.alxneit at psi.ch> ha scritto:
> 
> Dear all
> 
> I am trying to fit my diamond standard. The pattern shows 111, 220, 
> and 311. In the fitted pattern I see the 222 reflection (I100 about 2) 
> that is forbidden and I100=0 for the allowed 220 peak. Data from the 
> cif file attached.
> 
> my setup:
> 
> (gsas) alxneit at PC12348:$ gsas
> GSAS-II binary directory: /fast_home/alxneit/GSAS-II/bin
> 4 values read from config file /fast_home/alxneit/GSAS-II/config.py
> Python module versions loaded:
>  Python:      2.7.14
>  wx:          3.0.0.0
>  matplotlib:  2.0.2
>  numpy:       1.13.3
>  scipy:       0.19.1
>  OpenGL:      3.1.1a1
>  PIL.Image:   1.1.7
>  Platform:    linux2 64bit x86_64
> This is GSAS-II revision 3135
> 
> --
> Dr. Ivo Alxneit
> Catalysis for Energy Group
> Bioenergy and Catalysis Laboratory        phone: +41 56 310 4092
> Paul Scherrer Institute                     fax: +41 56 310 2688
> CH-5232 Villigen                      gnupg key: 0x515E30C7
> Switzerland
> https://www.psi.ch/ceg/
> <diamond.cif>
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> GSAS-II mailing list
> GSAS-II at mailman.aps.anl.gov
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