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

[Stéphane Pons]

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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