Dear Souraya,<br>
When I check the file then case.dmatup and case.dmatdn file has no data
and for <br>
running LSDA + U this file is necessary. I checked also other posible
way but it is not creating . I run both serially and parallel way. But
its not working . <br>
Can you help me.<br>
<br>
Swarup<br>
<br>
<span class="gmail_quote"><b class="gmail_sendername"><span style="font-weight: bold;"></span><br>
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</span></span></span></span></b></span><br>---------- Forwarded message ----------<br><span class="gmail_quote">From: <b class="gmail_sendername">Souraya GOUMRI-SAID</b> <<a href="mailto:goumri-said@univ-paris12.fr">goumri-said@univ-paris12.fr
</a>><br>Date: Jun 18, 2007 7:44 PM<br>Subject: [Wien] Problem when running LSDA + U<br>To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br><br></span>Dear Saha,<br><br>I have examined you input files
case.inorbc and case.indmc. The intrduced<br>data about orbitals and atoms are correct.<br><br>You have two solutions :<br><br>1- Try in the bigining to use only case.inorb and case.indm ( without c)<br><br>2- If you still have the same pb, try to run you LDA+U calculation without -
<br>p. Sometimes parallel running doesn't work with AFM and LDA+U calculations.<br><br><br>I hope it will hel you,<br><br>regards,<br>souraya,<br>_______________________________________________<br>Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>