[Wien] Strange Error with "x lstart"

[Michael Frotscher]

-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1

Dear Dr. Blaha,
> 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

I do have that file and could re-create it with instgen_lapw, but that did not 
help, I still get that "STOP OPEN FAILED" - anything else I might miss?
Neither did running structgen and saving the struct-file again change 
anything.

> 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.

Well, that ZnS-case is just for testing, to see if the calculations run smooth 
and produce reasonable output. The real calculations I want to do will be 
rhomboedic boron with 105 atoms in the elementary cell and even modified 
structures with several boron atoms replaced by copper.

Btw, is there a reason why structgen expects rhomboedical coordinates when 
doing those cells? I thought nobody used these anymore...

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


 
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.2.2-rc1-SuSE (GNU/Linux)

iD8DBQE/XcqZ/f+kgY+d9bQRAiCeAKDic6RZhBWbvt7SDXBJDNFBGoYclgCfcEJQ
9Wb2BB0r/zSvtsGoB3lKcX8=
=i1LX
-----END PGP SIGNATURE-----