<div dir="ltr"><div><div><div><div><div>Dear Prof. Blaha and WIEN2k users,<br><br></div>I tried your suggestions for spin up and the bandstructure is plotted successfully.<br></div>But after plotting for spinup I gave the corresponding commands for spin-down for which I am getting an error after x lapwso -dn step as follows:<br>
<br>[saurabh@saurabh ni]$ x lapw1 -band -dn<br> LAPW1 END<br>2.777u 0.044s 0:02.83 99.2% 0+0k 0+3032io 0pf+0w<br>[saurabh@saurabh ni]$ x lapw1 -band -up<br> LAPW1 END<br>2.779u 0.039s 0:02.83 98.9% 0+0k 0+3032io 0pf+0w<br>
[saurabh@saurabh ni]$ x lapwso -dn<br> ERROR IN OPENING UNIT: 9<br> FILENAME: <br> ./ni.vector <br> STATUS: old FORM:unformatted<br>
OPEN FAILED<br>0.002u 0.005s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>[saurabh@saurabh ni]$<br><br></div>Sir, plz help to remove the problem.<br><br></div>Thanking you,<br></div>Saurabh Samant<br><div><div><div><div><br></div>
</div></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Oct 21, 2013 at 12:31 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">You probably plotted the bandstructure for the regular scf-k-mesh.<br>
<br>
The proper steps after the normal scf cycle are:<br>
<br>
x lapw1 -band -up<br>
x lapw1 -band -dn<br>
x lapwso -up<br>
x spaghetti -up -so<br>
<br>
<br>
<br>
------------<br>
Subject:<br>
Bandstructure plot for SO calculations<br>
From:<br>
saurabh samant <<a href="mailto:saurabhsamant9@gmail.com" target="_blank">saurabhsamant9@gmail.com</a>><br>
Date:<br>
10/20/2013 10:12 PM<br>
To:<br>
A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<u></u>at</a>><div><div class="h5"><br>
<br>
Dear WIEN2k authors & users,<br>
<br>
I have done spin-polarized SO calculation of Ni whose SCF ran successfully. While calculating band structure properties through w2web I got a band-structure plot of different nature which doesn't show the different symmetry points of BZ. Also there are many splitting of the plot.<br>
But for spin-polarized calculation without SO of Ni I got a familiar band structure which shows the different symmetry points of the BZ.<br>
I am sending both for your reference.<br>
Whether for SO calculations the band structure becomes like this or I am doing something wrong while calculating bandstructure with SO. An early response is eagerly awaited.<br>
<br>
Thanking you,<br>
Saurabh Samant<br></div></div>
-- <br>
<br>
P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
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</blockquote></div><br></div>