[Wien] error on SCF calculation

[pieper]

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
>> 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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