[Wien] GMAX and LAPW0 problems

[Peter Blaha]

> calculations were realized in k-parallel mode.
>
> A final test was carried out with RKMAX=3, GMAX=20 and in
> serial mode. In this case the calculation was correct !!!
>
> Could you give me any suggestions about how to find the
> origin of that problem in k-parallel calculations?

Now you give a little more info!

Serial mode works! Paralell lapw2 does not.

In parallel lapw2 is called several times and produces  case.scf2_1, _2,...
and case.clmval_1, _2,...

How are the charges in these files? These charges are summed up in a small
program sumpara.

If they are zero, the error is already in the parallel lapw2.

Execute    x lapw2 -p
and look for any messages and compare the output2* files with the sequential
run.

                                      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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