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Dear Suddhasattwa<br>
<br>
If you do not set the Z values of the atoms in the struct file
yourselves, but let wien2k take care of this, then there is no need to
change your struct file to a cif file back to a struct file.<br>
<br>
See also the mail of Martin Kroeker (08/02/2011) and or of Peter
(08/03/2011) topic "R0 to big", for the full discussion and solution.<br>
<br>
Best wishes<br>
Maurits<br>
<br>
<br>
On 09/08/2011 05:33 AM, Ghosh SUDDHASATTWA wrote:
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<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;">Dear Wien2k users, <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;">As suggested by Laurence
Marks that the new version of
Wien2k has a new way to find out R0 for heavy elements, so the
following commands
are to be used before the job is initialized. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;">[sghosh@hn1 AB2_random] x
struct2cif <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;">[sghosh@hn1 AB2_random]
cif2struct AB2_random.cif<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;">However, the first
command works well, the second command
gives the following error<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;">ciftbx error:
AB2_random.cif data_Wien2k_Data line: 22<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;">Illegal tag/value
construction<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;">The cif file generated is
ok, but I am not sure why the
error is coming. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;">Any suggestions would be
helpful <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;">Suddhasattwa <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span
style="font-size: 11pt; font-family: Arial;"><o:p> </o:p></span></font></p>
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