[GSAS-II] refinement of D/H structures

[Andrzej Falenty]

Dear Bob,

I have come across another issue with GSASII but this time with neutron 
data on partially deuterated samples. It appears that having a structure 
with both deuterium and hydrogen is impossible at the moment. The 
organisation of the General tab seems to be a weak point here. We would 
need multiple columns (in my case two) if multiple isotopes of one 
element are present in a cif/EXP/"whatever format" source. Thank you in 
advance.

Best regards

Andrzej


Error description:

Deuterium "D" not recognized in: /Phase data>General tab /when structure 
loaded via: /Import>Phase>From GSAS .EXP file/

One might go around the issue by changing D to H in /Atoms/ tab via 
periodic table and changing it back in /General /tab H to isotope 2. 
Unfortunately, it also means that one cannot work on part deuteratred 
and part hydrogenated samples as it in my case (methane hydrates with 
hydrogenated gas and deuteratred water frame) . Only fully deuterated or 
hydrogenated  structures are fine.

*Error message:*

*-------------------------------------------------------------------------------------------------------------------------------------------*

Traceback (most recent call last):

File "C:\GSASII\GSASIIphsGUI.py", line 1079, in AtomTypeSelect

SetupGeneral()

File "C:\GSASII\GSASIIphsGUI.py", line 163, in SetupGeneral

Info = G2elem.GetAtomInfo(atom[ct])

File "C:\GSASII\GSASIIElem.py", line 165, in GetAtomInfo

AtomInfo['Color'] = ET.ElTable[Elements.index(ElS)][6]

ValueError: u'D' is not in list

*-------------------------------------------------------------------------------------------------------------------------------------------*


-- 
--
Dr. Andrzej Falenty <afalent at gwdg.de>
Abt. Kristallographie
GZG, Georg-August-Universität
Goldschmidtstraße 1
D-37077 Göttingen

Tel. 0049 551 3912150
http://kristall.uni-mki.gwdg.de/

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