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<title>Re: [Wien] Suggestions on case.d45 file and command line options</title>
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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear <st1:GivenName w:st="on">Gerhard</st1:GivenName>, <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 very much. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I got your hint. I am so happy I was struggling with this for days. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>We have to enter like <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>2.5 1-25 <Enter><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>And we have to exit by only <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><Enter><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'>That’s so simple <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'>SG <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">Gerhard</st1:GivenName> <st1:Sn w:st="on">Fecher</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Sent:</span></b> Thursday, December 30, 2010
6:53 PM<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>]
Suggestions on case.d45 file and command line options</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
program asks you to continue with enter (see below "exit with
ENTER-key only"),<br>
so why don't you just do it ?<br>
<br>
Ciao<br>
Gerhard<br>
<br>
====================================<br>
<st2:PersonName w:st="on"><st1:title w:st="on">Dr.</st1:title> <st1:GivenName
w:st="on">Gerhard</st1:GivenName> <st1:middlename w:st="on">H.</st1:middlename>
<st1:Sn w:st="on">Fecher</st1:Sn></st2:PersonName><br>
Institut of Inorganic and Analytical Chemistry<br>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">Johannes</st1:GivenName> <st1:Sn
w:st="on">Gutenberg</st1:Sn></st2:PersonName> - University<br>
55099 <st2:City w:st="on"><st2:place w:st="on">Mainz</st2:place></st2:City><br>
________________________________________<br>
Von: wien-bounces@zeus.theochem.tuwien.ac.at [wien-bounces@zeus.theochem.tuwien.ac.at]&quot;
im Auftrag von &quot;<st2:PersonName w:st="on"><st1:GivenName w:st="on">Ghosh</st1:GivenName>
<st1:Sn w:st="on">SUDDHASATTWA</st1:Sn></st2:PersonName>
[ssghosh@igcar.gov.in]<br>
Gesendet: Donnerstag, 30. Dezember 2010 14:21<br>
Bis: 'A Mailing list for WIEN2k users'<br>
Betreff: [<st1:Sn w:st="on">Wien</st1:Sn>] Suggestions on case.d45 file
and command line options<br>
<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>
I am trying to initialize a case for phonon calculations in Wien2k with
case.d45 file generated using Phonon software. I had created a 48 atom
supercell with 3 inequivalent atoms. The d45 file had 18 different
displacements, so it created 18 structure files<br>
I imported case.d45 file in the Wien2k/lapw directory.<br>
My command options were the following<br>
Init_phonon_lapw<br>
It generates 18 different structure files<br>
It shows<br>
nn is executed next and you must then select proper RMT.<br>
(Ignore at the moment any error messages about equivalent atoms).<br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit (about
1.d-5)]<br>
I enter 2<br>
It automatically gives warning and changes the number of equivalent atoms. The
48 atom supercell changes to 25 atom cell. I also check the case.outputnn file
which shows 25 atoms<br>
A copy is shown here<br>
ATOM KIND: 44 OLD and NEW MULTIPLICITY:
1 0<br>
WARNING: MULT not equal. The new multiplicity is different from the old
one<br>
ATOM INDEX: 44 OLD and NEW ATOM
KIND: 44 23<br>
WARNING: ITYP not equal. The new type is different from the old one<br>
<br>
ATOM KIND: 45 OLD and NEW
MULTIPLICITY: 1 0<br>
WARNING: MULT not equal. The new multiplicity is different from the old
one<br>
ATOM INDEX: 45 OLD and NEW ATOM
KIND: 45 24<br>
WARNING: ITYP not equal. The new type is different from the old one<br>
<br>
ATOM KIND: 46 OLD and NEW
MULTIPLICITY: 1 0<br>
WARNING: MULT not equal. The new multiplicity is different from the old
one<br>
ATOM INDEX: 46 OLD and NEW ATOM KIND:
46 25<br>
WARNING: ITYP not equal. The new type is different from the old one<br>
<br>
ATOM KIND: 47 OLD and NEW
MULTIPLICITY: 1 0<br>
WARNING: MULT not equal. The new multiplicity is different from the old
one<br>
ATOM INDEX: 47 OLD and NEW ATOM KIND:
47 24<br>
WARNING: ITYP not equal. The new type is different from the old one<br>
<br>
ATOM KIND: 48 OLD and NEW
MULTIPLICITY: 1 0<br>
WARNING: MULT not equal. The new multiplicity is different from the old
one<br>
ATOM INDEX: 48 OLD and NEW ATOM
KIND: 48 25<br>
WARNING: ITYP not equal. The new type is different from the old one<br>
<br>
Then it shows<br>
NN created a new CASE.STRUCT_NN FILE<br>
0.049u 0.111s 0:13.87 1.0% 0+0k 0+0io 11pf+0w<br>
cannot open display:<br>
Run 'gedit --help' to see a full list of available command line options.<br>
select RMT radii for atoms with RMT different from 2.0:<br>
Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key only)<br>
<br>
Now I enter<br>
2.5 1-25 <Enter><br>
It still asks for more RMT values to atom numbers. I guess I am making a mistake
here. Can you please suggest what we have to enter here<br>
<br>
Thanks again<br>
<br>
<st1:GivenName w:st="on">Suddhasattwa</st1:GivenName> <st1:Sn w:st="on">Ghosh</st1:Sn><br>
<br>
<br>
________________________________<br>
<br>
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_______________________________________________<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></span></font>
<o:p></o:p></p>
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Version: 10.0.1170 / Virus Database: 1435/3347 - Release Date: 12/29/10<o:p></o:p></span></font></p>
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