[Wien] error on SCF calculation

[Gavin Abo]

1) Run: ./siteconfig
2) Select: O specify compiler options, BLAS and LAPACK
3) Try adding "-ffree-line-length-none" to the compiler options

a) Change

Compiler options: -ffree-form -O2

to

Compiler options: -ffree-form -O2 -ffree-line-length-none

b) S Save and Quit

4) Recompile

a) Select: R Compile/Recompile
b) Select: A Compile all programs

5) Check SRC_lapw1/compile.msg, is the error resolved?

On 5/20/2015 10:33 AM, rachida lamouri wrote:
> Dear all,
> i'm not that good at programmation, i can't undestand what i get in 
> the file (SRC_lapw1/compile.msg)
> this is the file SRC_lapw1/compile.msg :
>
>
> ------------------------------------------------------------------------
> Date: Wed, 20 May 2015 10:11:37 -0600
> From: gsabo at crimson.ua.edu
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] error on SCF calculation
>
> 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).
>
> On 5/20/2015 9:52 AM, rachida lamouri wrote:
>
>     Dear all,
>     I'm sorry, i made a careless mistake; lapw1c doesn't exist.
>     what should I do???
>
>     Best regards,
>     Rachida
>     > Date: Wed, 20 May 2015 17:21:47 +0200
>     > From: pieper at ifp.tuwien.ac.at <mailto:pieper at ifp.tuwien.ac.at>
>     > To: wien at zeus.theochem.tuwien.ac.at
>     <mailto:wien at zeus.theochem.tuwien.ac.at>
>     > Subject: Re: [Wien] error on SCF calculation
>     >
>     > Dear Rachida,
>     >
>     > Pavel asked you to check if lapw1c exists - the c at the end is
>     > important!
>     >
>     > Does ZnS need the complex version?
>     >
>     > Did you have any error messages during initialization?
>     >
>     > Are you able to do SCF's on example structures (the TiC example)?
>     >
>     > Best regards,
>     >
>     > Martin Pieper
>     >
>     > ---
>     > Dr. Martin Pieper
>     > Karl-Franzens University
>     > Institute of Physics
>     > Universitätsplatz 5
>     > A-8010 Graz
>     > Austria
>     > Tel.: +43-(0)316-380-8564
>     >
>     >
>     > Am 20.05.2015 15:54, schrieb rachida lamouri:
>     > > Dear Pavel,
>     > > thank you for your contribution.
>     > > I checked if lapw1 exists and there is, and for version 14.2 I
>     have
>     > > tried and I had the same problem.
>     > > I thought it may be due to an error in the installation, if
>     there is a
>     > > trick or something to change during installation.
>     > >
>     > > Best regards.
>     > > Rachida.
>     > >
>     > >> From: pavel.ondracka at email.cz <mailto:pavel.ondracka at email.cz>
>     > >> To: wien at zeus.theochem.tuwien.ac.at
>     <mailto:wien at zeus.theochem.tuwien.ac.at>
>     > >> Date: Wed, 20 May 2015 14:58:52 +0200
>     > >> Subject: Re: [Wien] error on SCF calculation
>     > >>
>     > >> Dear Rachida,
>     > >>
>     > >> the "hup: Command not found." line is harmless, however the
>     "lapw1c:
>     > >> Command not found" is not.
>     > >> It looks like the lapw1c doesn't exist. It is possible it wasn't
>     > >> compiled properly (especially since there are multiple known
>     > > problems
>     > >> when compiling Wien2k 13 with gfortran). Check if the lapw1c
>     binary
>     > >> exists and if not then check your compile log for errors (file
>     > >> compile.msg in SRC_lapw1 subfolder).
>     > >> Also Wien2k 14.2 is the recommended version with many compilation
>     > > fixes,
>     > >> so please upgrade to the latest version.
>     > >>
>     > >> Best regards
>     > >> Pavel
>     > >>
>     > >>
>     > >> On Wed, 2015-05-20 at 13:18 +0100, rachida lamouri wrote:
>     > >> > hello,
>     > >> > I am running wien2k_13 with gfortran compiler.
>     > >> > when i try to run SCF calculation for ZnS, i get this error
>     msg :
>     > >> >
>     > >> > hup: Command not found.
>     > >> > STOP LAPW0 END
>     > >> > /home/rachida/wien2k/lapw1c: Command not found.
>     > >> >
>     > >> > > stop error
>     > >> >
>     > >> > If you could help me I would be very honorable.
>     > >> > Pending a favorable response, please accept my respectful
>     > > greetings.
>     > >> > best regards.
>
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