<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
Could you copy and paste the ":log" file?<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
<br>
On 04/10/2012 07:58 AM, arqum hashmi wrote:
<blockquote
cite="mid:1334037517.86700.YahooMailNeo@web120604.mail.ne1.yahoo.com"
type="cite">
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255,
255); font-family: times new roman,new york,times,serif;
font-size: 12pt;">
<div><span>Thanks a lot Sir Xavier,</span></div>
<div><br>
<span></span></div>
<div><span>but i mentioned before that i am doing <span
style="font-weight: bold;">non spin polarized</span>
calculation so why i include spin orbit interaction. why it
gives this option although i did non-spin polarized
calculation.</span></div>
<div><br>
<span></span></div>
<div><span>Please guide me in this regard because this error not
has any sense.</span></div>
<div><br>
<span></span></div>
<div><span>Best Regards</span></div>
<div><span>Arqum hashmi</span></div>
<div><br>
</div>
<div style="font-family: times new roman,new york,times,serif;
font-size: 12pt;">
<div style="font-family: times new roman,new york,times,serif;
font-size: 12pt;">
<div dir="ltr"> <font face="Arial" size="2">
<hr size="1"> <b><span style="font-weight: bold;">From:</span></b>
Rocquefelte <a class="moz-txt-link-rfc2396E" href="mailto:Xavier.Rocquefelte@cnrs-imn.fr"><Xavier.Rocquefelte@cnrs-imn.fr></a><br>
<b><span style="font-weight: bold;">To:</span></b> A
Mailing list for WIEN2k users
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a> <br>
<b><span style="font-weight: bold;">Sent:</span></b>
Monday, April 9, 2012 10:45 PM<br>
<b><span style="font-weight: bold;">Subject:</span></b>
Re: [Wien] Fw: plz help required<br>
</font> </div>
<br>
<div id="yiv1805221213">
<title></title>
<div> The error message indicates that you should include
one more option to your LAPW2 calculation (-so). It
seems that you did a spin-orbit calculation before. <br>
Thus the correct command should be (at least):<br>
<br>
x lapw2 -qtl -c -p -so <br>
<br>
And if you did a spin polarized calculation, you should
also include (-up) and then (-dn):<br>
<br>
x lapw2 -qtl -c -p -so -up<br>
x lapw2 -qtl -c -p -so -dn<br>
<br>
A way to solve the problem yourself is to look at the
origin of the missing file "GBG-2.energyso_1".<br>
In the userguide, at page 36, a table provides all the
input and output files of the routines used in WIEN2k. <br>
It appears in this table that case.energyso is created
by LAPWSO and case.energy is used by LAPW2. <br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
<br>
On 04/09/2012 10:09 AM, arqum hashmi wrote:
<blockquote type="cite">
<div style="color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255); font-family: times new roman,new
york,times,serif; font-size: 12pt;">
<div><span></span></div>
<div style="font-family: times new roman,new
york,times,serif; font-size: 12pt;">
<div style="font-family: times new roman,new
york,times,serif; font-size: 12pt;">
<div id="yiv1805221213">
<div>
<div style="color: rgb(0, 0, 0);
background-color: rgb(255, 255, 255);
font-family: times new roman,new
york,times,serif; font-size: 12pt;">
<div>Dear wien 2k users ,</div>
<div><br>
</div>
<div>i am doing non spin polarized
calculation and i want to calculate
partial charges in DOS. but when i click
in DOS on x lapw2 -qtl -c -p with option
calculate partial charges it gives this
error.</div>
<pre style="color: rgb(192, 0, 0);">running LAPW2 in parallel mode
calculating QTL's from parallel vectors
FERMI - Error
0.084u 0.124s 0:00.32 62.5% 0+0k 0+0io 0pf+0w
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
<span style="color: rgb(0, 0, 0);">when i saw error files in lapw2.error file, this error message is printed there</span>
Error in LAPW2
'LAPW2' - can't open unit: 30
'LAPW2' - filename: GBG-2.energyso_1</pre>
<div>i don't know how to solve this and
why this error occurred.</div>
<div><br>
</div>
<div>Please guide me how to solve this. i
will be very grateful to you.</div>
<div><br>
</div>
<div>Best Regards</div>
<div>Arqum Hashmi<br>
</div>
</div>
</div>
</div>
<br>
<br>
</div>
</div>
</div>
<pre><fieldset class="yiv1805221213mimeAttachmentHeader"></fieldset>
_______________________________________________
Wien mailing list
<a moz-do-not-send="true" rel="nofollow" class="yiv1805221213moz-txt-link-abbreviated" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
</blockquote>
<br>
</div>
</div>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a moz-do-not-send="true"
ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at"
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a moz-do-not-send="true"
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
<br>
</div>
</div>
</div>
<pre wrap="">
<fieldset class="mimeAttachmentHeader"></fieldset>
_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
</blockquote>
<br>
</body>
</html>