[GSAS-II] wrong intensities in calculated speactrum

[Toby, Brian H.]

Note that G2 does offer a tool for transforming coordinates from origin 1 settings to origin 2, where both exist.

Brian

On Oct 20, 2017, at 8:12 AM, Ivo Alxneit <ivo.alxneit at psi.ch<mailto:ivo.alxneit at psi.ch>> wrote:

Dear all

thanks for the help. Yes it was the wrong origin.

On 20.10.2017 14:47, Ivo Alxneit wrote:
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



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--
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/

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