[Wien] lapw1: SELECT error

[Peter Blaha]

> I have a due AMD Opteron CPU machine, and Wien2k package are compiled with a PGroup compiler. When I run scf, the first cycle runs well. However, in the second cycle, after lapw0 is completed, lapw1 crashed, display the following message:
> 
> SELECT error
> 
> what is that mean? And how to solve it? Is there anyone knows the answer?

It means, that lapw1 could not automatically determine the energy 
parameters for a selected state.

There can be several reasons for this.

Check :NEC, :DIS and QTL-B in your scf file, 
check for which state the error occurs (error and output1 files)


                                      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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