[Wien] error on SCF calculation

rachida lamouri rachida_fsr at hotmail.com
Wed May 20 15:54:57 CEST 2015


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
> To: 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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