[Wien] "STOP LAPW1 - Error" for TiC example

[Peter Blaha]

You can neglect the messages with
"Invalid null command.“
hup: Command not found.
Also case.inst is no longer created in the structeditor, but during initialization.

Your problem is the definition of the SCRATCH variable.
 >      'INILPW' -        filename: /TiC.vector

You have put SCRATCH to   "/", but it should be "./"

edit .bashrc (.cshrc) and set SCRATCH properly.

Stéphane Pons schrieb:
> Dear wien2K users,
> 
> I am a new user of wien2k. I am following the TiC example of the manual 
> step after step. Unfortunately, I encounter some unexpected problems and 
> I would be happy if someone can help me.
> First, I have to specify that the installation of the package seems 
> successful.
> The program stops during SCF cycles, during "LAPW1" procedure.
> 
> *1/  I cannot use the web brother interface for creating "TiC.inst"*
> I created the “master input” file TiC.struct without difficulties with 
> the graphical interface, following the manual.
> When I used the “save and clean up” option (chapter 3.6), TiC.inst was 
> not created. No error message was delivered.
> So, I used the command line “inst_lapw –nm” in a terminal window to 
> create this file in the TiC folder.
> I’d like to utilise the graphical interface from the beginning to the 
> end if possible, do you have a hint how to fix this problem?
> 
> 2/ *"Invalid null command.“ as a result of the commands in the 
> "Execution _ initialize calc" menu*
> I could execute the commands in the “Execution _ initialize calc” menu, 
> one by one (it was the same result when I used the command lines in a 
> terminal window). But the log page contained each time the following 
> first line: “Invalid null command.“ Is it normal? Anyway, for each 
> command a file was created.
> E.g. for “nm” command, I obtained the following comments:
> --
>     Invalid null command.
>     STOP NN ENDS
>       please specify nn-bondlength factor: (usually=2)
>      DSTMAX: 20.
>      NAMED ATOM: Ti1       Z changed to IATNR+999 to determine equivalency
>      NAMED ATOM: C 2       Z changed to IATNR+999 to determine equivalency
> 
>         ATOM  1  Ti1        ATOM  2  C 2      
>      RMT(  1)=2.09000 AND RMT(  2)=1.85000
>      SUMS TO 3.94000  LT.  NN-DIST= 4.08937
> 
>         ATOM  2  C 2        ATOM  1  Ti1      
>      RMT(  2)=1.85000 AND RMT(  1)=2.09000
>      SUMS TO 3.94000  LT.  NN-DIST= 4.08937
>     0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
> --
> 
> 3/ *I encountered an error during the first SCF cycle*
> Then, I started the SCF cycles and I automatically obtained a  “DSTART 
> Error during TiC initialization”
> 
> The “STDOUT” page contained the following message:
> ---
>     hup: Command not found.
>     Invalid null command.
>     STOP  LAPW0 END
>     Invalid null command.
>     STOP LAPW1 - Error
> ---
> And the ~/TiC/lapw1.error file contained:
> ---
>     'INILPW' - can't open unit: 10
>      'INILPW' -        filename: /TiC.vector
>      'INILPW' -          status: unknown      form: unformatted
>      'LAPW1' - INILPW aborted unsuccessfully.
> ---
> 
> Since I follow very carefully the example of the manual and it is my 
> first attempts with win2K, I have no idea where is the problem.
> I would be very glad if anyone of you could help me,
> Thanks
> 
> Stéphane Pons
> 
> -- 
> ---------------------------------------------------------------------------------------------------------------
> 
> 
> Dr Stéphane Pons 
> 
> http://personnes.epfl.ch/stephane.pons
> 
> Institut de Physique de la Matière Condensée (IPMC)
> Ecole Polytechnique Fédérale de Lausanne (EPFL)
> Station 3 – Boîte B
> CH - 1015 Lausanne
> 
> phone: +41 21 693   33 99 (office) ; 33 20 (secretary) ; 4485 (ARPES Lab)
> fax:      +41 21 693 36 04 
> e-mail:  stephane.pons at epfl.ch
> 
> and
> 
> Département de Physique de la Matière et des Matériaux (DP2M) 
> Institut Jean Lamour (IJL)
> UMR 7198 - Nancy-Université - CNRS
> Boîte Postale 239 F-54506 Vandoeuvre-lès-Nancy France 
> 
> 
> ------------------------------------------------------------------------
> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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