[Wien] error on SCF calculation

rachida lamouri rachida_fsr at hotmail.com
Wed May 20 19:51:55 CEST 2015


Dear Gavin,
Thank you too much and thank to you all. 
my problem is solved :)

Best regards,
Rachida
Date: Wed, 20 May 2015 11:01:31 -0600
From: gsabo at crimson.ua.edu
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] error on SCF calculation


  
    
  
  
    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

                > To: 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

                > >> 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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