[Wien] kgen and lapw1 on intel machines

[Peter Blaha]

Hi,

I think your problem with lapw1 is with the atlas-blas you are using
(probably some incompatibility with ifc ??).

Try to link with the pure fortran blas_lapw, lapack_lapw libraries (in SRC_lib).
This will be slow, but should run (When you have created these libraries
properly the first time you called siteconfig).

It is well known to me that one cannot use "array checks" in some of the
programs, since they are old f77 (or f66) programs and eventually in
some subroutines DIMENSION A(1) might still be used or something similar.
Still, this should be ok.

> PS: Peter, your example of TiC uses a wrong lattice constant (both the
> userguide and the actual run are incorrect)
> Would you please  give us a corrected one? Thanks!

What do you mean by that ? The UG has 4.328 Ang, and this is what I also
found in the ICSD database (depending on C-stoichiometry the lattice
parameters may change a little bit from reference to reference).


                                      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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