[Wien] SELECT - ERROR

[Peter Blaha]

> When we go for high compression, lapw1 gives this select error.
>
> we have changed value of EMAX in case.in1 from 1.5 to 7.5 and mixing
> parameter also from 0.4 to 0.001.
> even than we are getting same problem. Kindly suggest us, now where are
> making something wrong ????

For high compression (or very heavy elements) you must also change the
defaults in case.in1.  EF increases (therefore the larger EMAX !), so
you must adjust all energy parameters and move them from their default
(0.3) to higher values .
Eventually use   run_lapw -in1new  , but remember, once you do that,
do it all the time!! (or use -in1old)

Regards

                                      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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