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<title>Re: [Wien] Identification of Non-Equivalent Atoms in Hellmann-Feynman
Force File</title>
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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Prof.Blaha, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I beg your pardon. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>PHONON 4.30 does accept A1 and A2. I myself created a 2x1x1 supercell
with different non-equivalent atoms. But the analyse_phonon_lapw does not generate
the case.dat file showing A1 nor A2 but only A. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I guess we only have to change the H-F file in the editor and import it
in PHONON. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Thank you and beg your pardon again<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
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<p class=MsoNormal><b><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma;font-weight:bold'>From:</span></font></b><font size=2
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b><span style='font-weight:
bold'>On Behalf Of </span></b><st2:PersonName w:st="on"><st1:GivenName w:st="on">Peter</st1:GivenName>
<st1:Sn w:st="on">Blaha</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Sent:</span></b> Friday, January 28, 2011
11:34 AM<br>
<b><span style='font-weight:bold'>To:</span></b> <st2:PersonName w:st="on"><st1:GivenName
w:st="on">A</st1:GivenName> <st1:middlename w:st="on">Mailing list</st1:middlename>
<st1:middlename w:st="on">for</st1:middlename> <st1:middlename w:st="on">WIEN2k</st1:middlename>
<st1:Sn w:st="on">users</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> Re: [<st1:Sn w:st="on">Wien</st1:Sn>]
Identification of Non-Equivalent Atoms in Hellmann-Feynman Force File</span></font><o:p></o:p></p>
</div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p><font size=2 face="Times New Roman"><span style='font-size:10.0pt'>The new
version of PHONON supports names like Co1,... ; while previous versions<br>
(and the wien2phonon-interface) supported only a single letter (A, B, C,...)<br>
<br>
In the meantime just "rename" your atoms in PHONON to A,B,C again.
The next release of<br>
WIEN2k will support the new feature of PHONON.<br>
<br>
<br>
Am 28.01.2011 03:42, schrieb <st2:PersonName w:st="on"><st1:GivenName w:st="on">Ghosh</st1:GivenName>
<st1:Sn w:st="on">SUDDHASATTWA</st1:Sn></st2:PersonName>:<br>
> Dear <st2:PersonName w:st="on"><st1:title w:st="on">Prof.</st1:title> <st1:Sn
w:st="on">Blaha</st1:Sn></st2:PersonName> and Wien2k users,<br>
><br>
> If the supercell in PHONON is generated with for example, Co and Nb with
Co1, Co2 and Nb1 and Nb2 and is imported in Wien2k for the phonon calculations,
the final H-F file<br>
> actually does not show Co and Nb atoms but C and N. It may be changed in
the editor to Co and Nb any way, but if it is kept as such, it gives the error<br>
><br>
> Inconsistent names of atoms in H-F file<br>
><br>
> The H-F file should show Co1, Co2 and Nb1 and Nb2.<br>
><br>
> Can you please tell me what changes in the script we have to make for the
generation of HF file in Wien2k?<br>
><br>
> Thank you<br>
><br>
> Suddhasattwa<br>
><br>
><br>
><br>
> _______________________________________________<br>
> <st1:Sn w:st="on">Wien</st1:Sn> mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
--<br>
-----------------------------------------<br>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">Peter</st1:GivenName> <st1:Sn
w:st="on">Blaha</st1:Sn></st2:PersonName><br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 <st2:place w:st="on"><st2:City w:st="on">Vienna</st2:City>,
<st2:country-region w:st="on">Austria</st2:country-region></st2:place><br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: pblaha@theochem.tuwien.ac.at<br>
-----------------------------------------<br>
_______________________________________________<br>
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Wien@zeus.theochem.tuwien.ac.at<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></span></font>
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