<div dir="ltr"><font size="2"><font face="tahoma,sans-serif">Hi,<br><br>I complied WIEN2k10.1 in (new) Redhat EL6 with ifor 12.0 + mkl 10.3 without any error or warring.<br><br>But in TiC case, lstart return this <br><br></font></font>Commandline: <b>x lstart -up </b><br>
Program input is: <b>"13
-6.0
"</b>
<br>
<br>
<pre> SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
forrtl: severe (71): integer divide by zero
Image PC Routine Line Source
lstart 00000000004A9608 Unknown Unknown Unknown
Stack trace terminated abnormally.
0.000u 0.002s 0:00.00 0.0% 0+0k 0+72io 0pf+0w
error: command /opt/WIEN2k/lstart uplstart.def failed<br><br></pre>What is wrong?<br><font size="2"><font face="tahoma,sans-serif"><br><br></font></font><br><div class="gmail_quote">On Fri, Nov 19, 2010 at 5:24 PM, César de la Fuente <span dir="ltr"><<a href="mailto:cesar@unizar.es">cesar@unizar.es</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;">It works. Thanks you.!<br>
<br>
-----Mensaje original-----<br>
De: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
[mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] En nombre de Peter Blaha<br>
Enviado el: viernes, 19 de noviembre de 2010 14:46<br>
<div class="im">Para: A Mailing list for WIEN2k users<br>
Asunto: Re: [Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?<br>
<br>
</div><div><div></div><div class="h5">> But, how you could fix the compilation error #5012 Cannot open include<br>
file<br>
> '<a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a>' for the programs: lapw0, lapw1 and lapw2?<br>
<br>
You have to setup your environment properly by sourcing two setup files for<br>
compiler<br>
and mkl.<br>
I guess, siteconfig even recommends this to you, otherwise search the old<br>
mailinglist.<br>
<br>
<br>
> I've also found an additional compilation error probably because some kind<br>
> of incompatibility between wien2k-10.1 and the new intel software:<br>
><br>
> /opt/intel/composerxe-2011.0.084/bin/ia32/icc -c W2kutils.c<br>
> W2kutils.c(131): warning #167: argument of type "void (*)()" is<br>
incompatible<br>
> with parameter of type "__sighandler_t"<br>
> signal ( SIGINT, w2ksignal_int ); /* Interrupt */<br>
<br>
Also this was discussed in the mailing list before, but probably is only a<br>
warning.<br>
<br>
<br>
--<br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW:<br>
<a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>
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