Dear Gabriele,<br>I dont use ifort i use Gfortran. I change PP but the problem does not solve.<br><br>Best Regards, <br><br>Mohsen<br><br><br><div class="gmail_quote">On Tue, Sep 7, 2010 at 2:16 PM, Alex Smogunov <span dir="ltr"><<a href="mailto:asmogunov@gmail.com">asmogunov@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Moreover, pwcond is not implemented for f orbitals.<br>But for CNTs, I agree with Gabriel, I am not sure you<br>
really need f projectors ...<br>Alexander.<br><br><br><div class="gmail_quote">2010/9/6 Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it" target="_blank">sclauzer@sissa.it</a>></span><div><div></div>
<div class="h5"><br>
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Dear Mohsen,<br>
<br>
hard to say from your output without any further information. You
should submit the input for scf and cond steps as well. First you could
try to recompile pwcond.x using some debug flags (like "-g -check all
-traceback" for the ifort compiler).<br>
By the way, are you sure that you need to use a PP for C with beta
projectors for the 3d and 4f states?<br>
<br>
GS <br><div><div></div><div>
<br>
On 09/04/2010 09:29 AM, mohsen modaresi wrote:
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<pre>Dear Users,
I tried to calculate conduction of CNT22 with "pwcond.x".
scf calculation had been done successfully. But when i run pwcond.x
calculation stoped and i get this out put.
Could you help me, please?
Sincerely yours,
Mohsen Modarresi
Ferdowsi University of Mashhad
</pre>
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<br>
<br>
<pre cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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