<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:st1="urn:schemas:contacts" xmlns:st2="urn:schemas-microsoft-com:office:smarttags" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv=Content-Type content="text/html; charset=us-ascii">
<meta name=Generator content="Microsoft Word 11 (filtered medium)">
<!--[if !mso]>
<style>
v\:* {behavior:url(#default#VML);}
o\:* {behavior:url(#default#VML);}
w\:* {behavior:url(#default#VML);}
.shape {behavior:url(#default#VML);}
</style>
<![endif]-->
<title>Re: [Wien] Suggestions on case.d45 file and command line options</title>
<o:SmartTagType namespaceuri="urn:schemas:contacts" name="middlename"/>
<o:SmartTagType namespaceuri="urn:schemas-microsoft-com:office:smarttags"
name="City" downloadurl="http://www.5iamas-microsoft-com:office:smarttags"/>
<o:SmartTagType namespaceuri="urn:schemas-microsoft-com:office:smarttags"
name="place" downloadurl="http://www.5iantlavalamp.com/"/>
<o:SmartTagType namespaceuri="urn:schemas:contacts" name="title"/>
<o:SmartTagType namespaceuri="urn:schemas:contacts" name="Sn"/>
<o:SmartTagType namespaceuri="urn:schemas:contacts" name="GivenName"/>
<o:SmartTagType namespaceuri="urn:schemas-microsoft-com:office:smarttags"
name="PersonName" downloadurl="http://www.microsoft.com"/>
<!--[if !mso]>
<style>
st1\:*{behavior:url(#default#ieooui) }st2\:*{behavior:url(#default#ieooui) }
</style>
<![endif]-->
<style>
<!--
/* Font Definitions */
@font-face
{font-family:Tahoma;
panose-1:2 11 6 4 3 5 4 4 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman";}
a:link, span.MsoHyperlink
{color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{color:blue;
text-decoration:underline;}
p
{mso-margin-top-alt:auto;
margin-right:0in;
mso-margin-bottom-alt:auto;
margin-left:0in;
font-size:12.0pt;
font-family:"Times New Roman";}
p.avgcert, li.avgcert, div.avgcert
{mso-margin-top-alt:auto;
margin-right:0in;
mso-margin-bottom-alt:auto;
margin-left:0in;
font-size:12.0pt;
font-family:"Times New Roman";}
span.EmailStyle19
{mso-style-type:personal-reply;
font-family:"Times New Roman";
color:windowtext;
font-weight:normal;
font-style:normal;
text-decoration:none none;}
@page Section1
{size:8.5in 11.0in;
margin:1.0in 1.25in 1.0in 1.25in;}
div.Section1
{page:Section1;}
-->
</style>
</head>
<body lang=EN-US link=blue vlink=blue>
<div class=Section1>
<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'>Thanks <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'>Honestly, I have not picked up the hint you have given. It may be
trivial but I am just not getting it. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>It asks<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with
ENTER-key only)<br>
<br>
<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>I put <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>2.50 1-25 <Enter> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>I use 1-25 as there are 25 atoms in the structure file now <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>Then ……<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>It asks the same question.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>I expected the phonon job script will be ready….<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>But I don’t get any such info as it shows during the making of the
optimize.job script. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>I know sir I am making a great deal of this, but I tried so many times…..it
keeps on and on….<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'>SG <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
10.0pt'><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>
<div>
<div class=MsoNormal align=center style='text-align:center'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'>
<hr size=2 width="100%" align=center tabindex=-1>
</span></font></div>
<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>
No virus found in this message.<br>
Checked by AVG - www.avg.com<<a href="http://www.avg.com">http://www.avg.com</a>><br>
Version: 10.0.1170 / Virus Database: 1435/3343 - Release Date: 12/27/10<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></span></font>
<o:p></o:p></p>
<div class=MsoNormal align=center style='text-align:center'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'>
<hr size=1 width="100%" noshade color="#aca899" align=center>
</span></font></div>
<p class=avgcert color="#000000"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>No virus found in this message.<br>
Checked by AVG - <a href="http://www.avg.com">www.avg.com</a><br>
Version: 10.0.1170 / Virus Database: 1435/3347 - Release Date: 12/29/10<o:p></o:p></span></font></p>
</div>
</body>
</html>