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<body class='hmmessage'><div dir='ltr'>Dear Gavin,<br>Thank you too much and thank to you all. <br>my problem is solved :)<br><br>Best regards,<br>Rachida<br><div><hr id="stopSpelling">Date: Wed, 20 May 2015 11:01:31 -0600<br>From: gsabo@crimson.ua.edu<br>To: wien@zeus.theochem.tuwien.ac.at<br>Subject: Re: [Wien] error on SCF calculation<br><br>
<div class="ecxmoz-cite-prefix">1) Run: ./siteconfig<br>
2) Select: O specify compiler options, BLAS and LAPACK<br>
3) Try adding "-ffree-line-length-none" to the compiler options<br>
<br>
a) Change<br>
<br>
Compiler options: -ffree-form -O2<br>
<br>
to<br>
<br>
Compiler options: -ffree-form -O2 -ffree-line-length-none<br>
<br>
b) S Save and Quit<br>
<br>
4) Recompile<br>
<br>
a) Select: R Compile/Recompile<br>
b) Select: A Compile all programs<br>
<br>
5) Check SRC_lapw1/compile.msg, is the error resolved?<br>
<br>
On 5/20/2015 10:33 AM, rachida lamouri wrote:<br>
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<div dir="ltr">Dear all,<br>
i'm not that good at programmation, i can't undestand what i get
in the file (SRC_lapw1/compile.msg) <br>
this is the file SRC_lapw1/compile.msg :<br>
<br>
<br>
<div>
<hr id="ecxstopSpelling">Date: Wed, 20 May 2015 10:11:37 -0600<br>
From: <a class="ecxmoz-txt-link-abbreviated" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a><br>
To: <a class="ecxmoz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
Subject: Re: [Wien] error on SCF calculation<br>
<br>
<div class="ecxmoz-cite-prefix">As Pavel mentioned, open the
SRC_lapw1/compile.msg file in a text editor and check for
error messages (e.g., enter in a terminal: gedit
$WIENROOT/SRC_lapw1/compile.msg).<br>
<br>
On 5/20/2015 9:52 AM, rachida lamouri wrote:<br>
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<div dir="ltr">Dear all, <br>
<span id="ecxresult_box" lang="en"><span class="ecxhps">I'm
sorry, i made a</span> <span class="ecxhps">careless</span>
<span class="ecxhps">mistake; lapw1c doesn't exist.<br>
what should I do???<br>
</span></span><br>
Best regards,<br>
Rachida <br>
<div>> Date: Wed, 20 May 2015 17:21:47 +0200<br>
> From: <a class="ecxmoz-txt-link-abbreviated" href="mailto:pieper@ifp.tuwien.ac.at">pieper@ifp.tuwien.ac.at</a><br>
> To: <a class="ecxmoz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
> Subject: Re: [Wien] error on SCF calculation<br>
> <br>
> Dear Rachida,<br>
> <br>
> Pavel asked you to check if lapw1c exists - the c
at the end is <br>
> important!<br>
> <br>
> Does ZnS need the complex version?<br>
> <br>
> Did you have any error messages during
initialization?<br>
> <br>
> Are you able to do SCF's on example structures (the
TiC example)?<br>
> <br>
> Best regards,<br>
> <br>
> Martin Pieper<br>
> <br>
> ---<br>
> Dr. Martin Pieper<br>
> Karl-Franzens University<br>
> Institute of Physics<br>
> Universitätsplatz 5<br>
> A-8010 Graz<br>
> Austria<br>
> Tel.: +43-(0)316-380-8564<br>
> <br>
> <br>
> Am 20.05.2015 15:54, schrieb rachida lamouri:<br>
> > Dear Pavel,<br>
> > thank you for your contribution.<br>
> > I checked if lapw1 exists and there is, and
for version 14.2 I have<br>
> > tried and I had the same problem.<br>
> > I thought it may be due to an error in the
installation, if there is a<br>
> > trick or something to change during
installation.<br>
> > <br>
> > Best regards.<br>
> > Rachida.<br>
> > <br>
> >> From: <a class="ecxmoz-txt-link-abbreviated" href="mailto:pavel.ondracka@email.cz">pavel.ondracka@email.cz</a><br>
> >> To: <a class="ecxmoz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
> >> Date: Wed, 20 May 2015 14:58:52 +0200<br>
> >> Subject: Re: [Wien] error on SCF
calculation<br>
> >> <br>
> >> Dear Rachida,<br>
> >> <br>
> >> the "hup: Command not found." line is
harmless, however the "lapw1c:<br>
> >> Command not found" is not.<br>
> >> It looks like the lapw1c doesn't exist. It
is possible it wasn't<br>
> >> compiled properly (especially since there
are multiple known<br>
> > problems<br>
> >> when compiling Wien2k 13 with gfortran).
Check if the lapw1c binary<br>
> >> exists and if not then check your compile
log for errors (file<br>
> >> compile.msg in SRC_lapw1 subfolder).<br>
> >> Also Wien2k 14.2 is the recommended
version with many compilation<br>
> > fixes,<br>
> >> so please upgrade to the latest version.<br>
> >> <br>
> >> Best regards<br>
> >> Pavel<br>
> >> <br>
> >> <br>
> >> On Wed, 2015-05-20 at 13:18 +0100, rachida
lamouri wrote:<br>
> >> > hello,<br>
> >> > I am running wien2k_13 with gfortran
compiler.<br>
> >> > when i try to run SCF calculation for
ZnS, i get this error msg :<br>
> >> ><br>
> >> > hup: Command not found.<br>
> >> > STOP LAPW0 END<br>
> >> > /home/rachida/wien2k/lapw1c: Command
not found.<br>
> >> ><br>
> >> > > stop error<br>
> >> ><br>
> >> > If you could help me I would be very
honorable.<br>
> >> > Pending a favorable response, please
accept my respectful<br>
> > greetings.<br>
> >> > best regards.<br>
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