[Wien] Strange Error with "x lstart"

[Jorissen Kevin]

you don't have an inst-file.  run instgen from the command line to get an inst-file; this will probably solve your problem.

kevin.


-----Original Message-----
From:	Michael Frotscher [mailto:frotscher at chemie.uni-hamburg.de]
Sent:	Tue 9/9/2003 10:37 AM
To:	wien at zeus.theochem.tuwien.ac.at
Cc:	
Subject:	[Wien] Strange Error with "x lstart"

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Hello, Wien-ML

I try get WIEN up and running on several machines and I now experience a very 
strange error.
I try to calculate hexagonal ZnS, Wurtzite, using the very same struct-file, 
which is ok, according to icsd. On two of my systems (SuSE Linux 
SMP-machines), x lstart runs fine, giving:
SELECT XCPOT:
  recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               14: GGA (Perdew-Wang 91)
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
FORTRAN STOP LSTART ENDS
2.840u 0.000s 0:02.83 100.3%	0+0k 0+0io 192pf+0w

On the other system (HP-UX multiprocessor machine), however, x lstart fails:
STOP OPEN FAILED
  SELECT XCPOT:
  recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               14: GGA (Perdew-Wang 91)
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ERROR IN OPENING UNIT: 5
        FILENAME: znsh.inst                                                                         
STATUS: old          FORM:formatted  
0.0u 0.1s 0:01 7%

As I plan on running most of my calculations on the HP system, I really need 
an error-free WIEN there.
What could I have done wrong? I might add that I had to compile Wien with 
64bit-Code to avoid certain shell-limitations. Could that be the reason?

Sincerely,
- -- 
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany


 
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