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Dear Bob,<br>
<br>
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.<br>
<br>
Best regards<br>
<br>
Andrzej<br>
<br>
<br>
Error description:<br>
<br>
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<p class="MsoNormal">Deuterium “D” not recognized in: <span
style="mso-spacerun:yes">�</span><i
style="mso-bidi-font-style:normal">Phase
data>General tab </i>when structure loaded via: <i
style="mso-bidi-font-style:
normal">Import>Phase>From GSAS .EXP file</i><o:p></o:p></p>
<p class="MsoNormal">One might go around the issue by changing D to
H in <i style="mso-bidi-font-style:normal">Atoms</i> tab via
periodic table and changing it back in <i
style="mso-bidi-font-style:normal">General </i>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.<o:p></o:p></p>
<p class="MsoNormal"><b style="mso-bidi-font-weight:normal">Error
message:<o:p></o:p></b></p>
<p class="MsoNormal"><b style="mso-bidi-font-weight:normal">-------------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></b></p>
<p class="MsoNormal">Traceback (most recent call last):<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes">� </span>File
"C:\GSASII\GSASIIphsGUI.py", line 1079, in AtomTypeSelect<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes">��� </span>SetupGeneral()<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes">� </span>File
"C:\GSASII\GSASIIphsGUI.py", line 163, in SetupGeneral<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes">��� </span><span
style="mso-ansi-language:DE" lang="DE">Info =
G2elem.GetAtomInfo(atom[ct])<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:DE" lang="DE"><span
style="mso-spacerun:yes">� </span></span>File
"C:\GSASII\GSASIIElem.py", line 165, in GetAtomInfo<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes">��� </span>AtomInfo['Color']
=
ET.ElTable[Elements.index(ElS)][6]<o:p></o:p></p>
<p class="MsoNormal">ValueError: u'D' is not in list<o:p></o:p></p>
<p class="MsoNormal"><b style="mso-bidi-font-weight:normal">-------------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></b></p>
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Dr. Andrzej Falenty <a class="moz-txt-link-rfc2396E" href="mailto:afalent@gwdg.de"><afalent@gwdg.de></a>
Abt. Kristallographie
GZG, Georg-August-Universit�t
Goldschmidtstra�e 1
D-37077 G�ttingen
Tel. 0049 551 3912150
<a class="moz-txt-link-freetext" href="http://kristall.uni-mki.gwdg.de/">http://kristall.uni-mki.gwdg.de/</a></pre>
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