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 <afal...@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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