[Wien] lapw1 and missing vector file

[Michael Gurnett]

It's been working uptil now, so it's strange that something has changed like
this
Thanks for the help Torsten.
----- Original Message ----- 
From: "Torsten Andersen" <thor at physik.uni-kl.de>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, December 07, 2003 12:16 PM
Subject: Re: [Wien] lapw1 and missing vector file


Your $SCRATCH environment variable is set to "workdir". That's what...
change it to your real scratch directory. You probably don't want your
vector files in the main file system.

Best regards,
Torsten Andersen.

Michael Gurnett wrote:
> Iäm getting an error in the first run of an scf cycle as soon as the
> program gets to lapws1. It is
>
> 'INILPW' - can't open unit:
> 10
>  'INILPW' -        filename:
> workdir/Li_Ge3x1_smallergap.vector
>  'INILPW' -          status: unknown      form:
> unformatted
>  'LAPW1' - INILPW aborted unsuccessfully.
>
>
> I thought lapw1 was meant to generate the vector file, so why is it
> looking for it I looked in the lapw1.def file which looks like
>
>  4,'Li_Ge3x1_smallergap.klist',          'unknown','formatted',0
>  5,'Li_Ge3x1_smallergap.in1c',   'old',    'formatted',0
>  6,'Li_Ge3x1_smallergap.output1','unknown','formatted',0
> 10,'workdir/Li_Ge3x1_smallergap.vector', 'unknown','unformatted',9000
> 11,'Li_Ge3x1_smallergap.energy', 'unknown','formatted',0
> 18,'Li_Ge3x1_smallergap.vsp',       'old',    'formatted',0
> 19,'Li_Ge3x1_smallergap.vns',       'unknown','formatted',0
> 20,'Li_Ge3x1_smallergap.struct',         'old',    'formatted',0
> 21,'Li_Ge3x1_smallergap.scf1',   'unknown','formatted',0
> 55,'Li_Ge3x1_smallergap.vec',            'unknown','formatted',0
> 71,'Li_Ge3x1_smallergap.nsh',    'unknown','formatted',0
> 97,'workdir/Li_Ge3x1_smallergap.nohns', 'unknown','formatted',9000
>
> Why do 10 and 97 have workdir/ in the beginning.
>
> Can anyone explain this problem to me
>
> Thanks
>
> Michael
>
>

-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/


_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien