[Wien] Strange Error with "x lstart"

[Peter Blaha]

> 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

It seems to be very easy: For lstart you need not only   case.struct
but also case.inst. The latter is generated by w2web/structgen or using
instgen_lapw


> 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?

Have you ever compiled WIEN with a smaller NMATMAX ? For a small case like
your ZnS I doubt that it is necessary to compile with the 64bit option.
However, I must admit that we don't have HPs anymore.

                                      P.Blaha
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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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