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Dear Ricardo,<br>
I found finally the same bug as your with the 8.2 version.<br>
I use Intel Fortran 10.1.011 and I run WIEN2k on AMD<br>
The problem appears in main.f after the call to init.<br>
I have natorb that is equal to zero.<br>
If I keep -O3 but remove -ip in the command line, it solves the problem.<br>
<blockquote type="cite"><tt>ifort -FR -mp1 -w -prec_div -pc80 -pad -O3
-xW -c main.f</tt></blockquote>
This change is only needed for main.f<br>
<br>
Regards<br>
Florent<br>
<br>
Ricardo Faccio a écrit :
<blockquote type="cite">
<pre wrap="">Fixed
I compiled the orb routine with a lower degree of optimization -O1 and
then it works!
The over-optimization was the problem.
Sorry for this annoying emails :-|
Regards
Ricardo
-------------------------------------------------------------------------
----- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
Facultad de Química, Universidad de la República
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: <a class="moz-txt-link-abbreviated" href="mailto:rfaccio@fq.edu.uy">rfaccio@fq.edu.uy</a>
Phone: 598 2 9241860 Int. 109
598 2 9290705
Fax: 598 2 9241906
Web: <a class="moz-txt-link-freetext" href="http://cryssmat.fq.edu.uy/ricardo/ricardo.htm">http://cryssmat.fq.edu.uy/ricardo/ricardo.htm</a>
----- Original Message -----
From: "Ricardo Faccio" <a class="moz-txt-link-rfc2396E" href="mailto:rfaccio@fq.edu.uy"><rfaccio@fq.edu.uy></a>
To: "A Mailing list for WIEN2k users" <a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a>
Sent: Monday, May 26, 2008 12:47 PM
Subject: Re: [Wien] possible orb bug?
</pre>
<blockquote type="cite">
<pre wrap="">Dear Prof. Blaha
I tried it again in 32-bit machine and it works. Maybe the problem is
related with my 64-bit compilation of the code. I'll change my default
options in order to find the problem.
Thanks again
Ricardo
-------------------------------------------------------------------------
----- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
Facultad de Química, Universidad de la República
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: <a class="moz-txt-link-abbreviated" href="mailto:rfaccio@fq.edu.uy">rfaccio@fq.edu.uy</a>
Phone: 598 2 9241860 Int. 109
598 2 9290705
Fax: 598 2 9241906
Web: <a class="moz-txt-link-freetext" href="http://cryssmat.fq.edu.uy/ricardo/ricardo.htm">http://cryssmat.fq.edu.uy/ricardo/ricardo.htm</a>
----- Original Message -----
From: "Peter Blaha" <a class="moz-txt-link-rfc2396E" href="mailto:pblaha@theochem.tuwien.ac.at"><pblaha@theochem.tuwien.ac.at></a>
To: "A Mailing list for WIEN2k users" <a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a>
Sent: Monday, May 26, 2008 3:27 AM
Subject: Re: [Wien] possible orb bug?
</pre>
<blockquote type="cite">
<pre wrap="">I cannot reproduce this problem.
When you start in a fresh directory with reinitialization, in the first
scf-cycle there should NOT be any vorbup/dn produced (since there are no
dmatup/dn files yet).
Ricardo Faccio schrieb:
</pre>
<blockquote type="cite">
<pre wrap="">Dear Wien users
I am still performing LDA+U calculations in cuprates-cobaltites
systems with wien2k. In the past I didn't have problems with this, but
with the new version WIEN2k08.2 I found some problems, in particular
with the orb routine. In order to find the problem I took a simple
example as NiO (the input files have been attached to this email).
When I started with the WIEN2k08.1 => NO PROBLEM
When I started with the WIEN2k08.2 (all files
re-initialized) => PROBLEMS!
##########################################################
LAPW0 END
ORB END
ORB END
forrtl: severe (24): end-of-file during read, unit 7, file
/home/rfaccio/calculo/wien2k/nio/nio.vorbup
Image PC Routine Line Source
lapw1 080FAB17 Unknown Unknown Unknown
lapw1 080FA137 Unknown Unknown Unknown
lapw1 080BE446 Unknown Unknown Unknown
lapw1 08090D82 Unknown Unknown Unknown
lapw1 08090A1D Unknown Unknown Unknown
lapw1 080A752B Unknown Unknown Unknown
lapw1 0806DD02 inilpw_ 243 inilpw.f
lapw1 0807000E MAIN__ 40 lapw1_tmp_.F
lapw1 0804AB81 Unknown Unknown Unknown
libc.so.6 408DDEA8 Unknown Unknown Unknown
lapw1 0804AAC1 Unknown Unknown Unknown
########################################################
The content of the nio.vorbup is near empty, this is the only line:
########################################################
1 1 1 0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up
~
########################################################
After this I performed one last test. I went to the folder with the
converged-charge-density (using the WIEN2k08.1 version), and I run the
WIEN2k08.2 version of the code. After this I found NO PROBLEMS (??).
Therefore, the problem seems to be related to some file "well generated"
by the old version, that cannot be generated (in a first stage) by the
new code.
In all the cases the case.struct, case.dmat(up/dn), case.inorb,
case.indm, case.vorb((up/dn), case.energy(up/dn), case.vsp(up/dn) are
present.
Any hint?
Best regards
Ricardo
-------------------------------------------------------------------------
----- Dr. Ricardo Faccio
Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
Facultad de Química, Universidad de la República
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: <a class="moz-txt-link-abbreviated" href="mailto:rfaccio@fq.edu.uy">rfaccio@fq.edu.uy</a> <a class="moz-txt-link-rfc2396E" href="mailto:rfaccio@fq.edu.uy"><mailto:rfaccio@fq.edu.uy></a>
Phone: 598 2 9241860 Int. 109
598 2 9290705
Fax: 598 2 9241906
Web: <a class="moz-txt-link-freetext" href="http://cryssmat.fq.edu.uy/ricardo/ricardo.htm">http://cryssmat.fq.edu.uy/ricardo/ricardo.htm</a>
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</pre>
</blockquote>
<pre wrap="">--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: <a class="moz-txt-link-abbreviated" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW:
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</pre>
</blockquote>
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<pre wrap=""><!---->
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</pre>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="80">--
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| Florent BOUCHER | |
| Institut des Matériaux Jean Rouxel | <a class="moz-txt-link-freetext" href="Mailto:Florent.Boucher@cnrs-imn.fr">Mailto:Florent.Boucher@cnrs-imn.fr</a> |
| 2, rue de la Houssinière | Phone: (33) 2 40 37 39 24 |
| BP 32229 | Fax: (33) 2 40 37 39 95 |
| 44322 NANTES CEDEX 3 (FRANCE) | <a class="moz-txt-link-freetext" href="http://www.cnrs-imn.fr">http://www.cnrs-imn.fr</a> |
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