<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">In order for you to answer that, you
have to know what the magnetic material is (Fe, NiO, NiFe, ...)
and what 'initial' spin configuration it has (ferromagnetic,
antiferromagnetic, ...). The -ask is usually chosen, since it
allows for the specification of any linear configuration (note:
WIENncm is needed for non-collinear magnetism [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/ncm/">http://www.wien2k.at/reg_user/ncm/</a> ]).<br>
<br>
Regarding "y: Command not found", my guess is that you set the
EDITOR in .bashrc to "y" instead of a text editor like "gedit",
"nano", or "vi".<br>
<br>
Not enough information is given to know why you are getting an
error in lapw1. First, I would suggest that you redo the
initialization from the beginning in a new directory (starting
with just the case.struct file). Second, for a spin-polarized
calculation, make sure you are using runsp_lapw (not run_lapw).
Lastly, for such an error, you should check for error messages in
the case.dayfile, STDOUT, and error files (like lapw1.error);
others have usually experienced these error messages and solutions
typically can be found by searching the mailing list archive [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/search?q=Error+in+LAPW1&l=wien@zeus.theochem.tuwien.ac.at">http://www.mail-archive.com/search?q=Error+in+LAPW1&l=wien@zeus.theochem.tuwien.ac.at</a>
].<br>
<br>
On 10/14/2014 12:28 PM, Qasim Mahmood wrote:<br>
</div>
<blockquote
cite="mid:CACkG0g9OQLB11mrh=JB=3pk_Pk7tL=ZbqVC+PUVegmobOBZVZg@mail.gmail.com"
type="cite">
<div dir="ltr"><br clear="all">
<div>
<div dir="ltr">
<div>
<div><br>
</div>
<div>After completion of SCF when do inilization in
terminal for magnetic material, what command we should
do below like -up or etc. when I give the command -up
and select the spinpolarization, command not found
appeared as shown below and after running error in lapw1
occur. for magnetic material what command i have to
select. please guide me i shall be very thankful to the
wien2k users.<br>
</div>
<div><br>
CREATE A NEW eos.inst FILE with PROPER ATOMS<br>
Eventually specify switches for instgen_lapw (or press
ENTER): <br>
-up (default) -dn -nm (non-magnetic) -ask <br>
<br>
<br>
-----> do you want to perform a spinpolarized
calculation ? (n/y)<br>
y<br>
> dstart -up -c (22:13:36) DSTART ENDS<br>
1.792u 0.020s 0:01.88 96.2% 0+0k 0+1272io 0pf+0w<br>
y: Command not found.<br>
> dstart -dn -c (22:13:38) DSTART ENDS<br>
1.792u 0.028s 0:01.83 98.9% 0+0k 0+1272io 0pf+0w<br>
y: Command not found.<br>
<br>
<br>
</div>
<div>after executig error like stop lapw1 appeared <br>
</div>
<div><br>
<br>
<br>
<b><i><span style="color:rgb(0,0,255)"><br>
<br>
<br>
</span></i></b></div>
<div><b><i><span style="color:rgb(0,0,255)">Best Regards<br>
</span></i></b></div>
<div><b><i><span style="color:rgb(0,0,255)"><br>
<br>
<br>
<br>
<br>
<br>
Mr.Qasim Mahmood<br>
</span></i></b></div>
<b><i><span style="color:rgb(0,0,255)">Ph.D Schollar,
PU,Lahore,Pakistan</span></i></b><br>
</div>
</div>
</div>
</div>
</blockquote>
<br>
</body>
</html>