[Wien] no energy limits found for L= 0B

[Peter Blaha]

> 	I'm trying to do energy calculation for some heavy elements using
> wien2k. For compressions more than around  1.5 times of the normal
> density the calculations are not possible since the code stops showing the
> error in the lapw1.error file:
>
>  'SELECT' - no energy limits found for L= 0
>  'SELECT' - E-bottom   -1.08500   E-top -200.00000

For heavy elements AND high pressure, the default E-paramater in case.in1
are not optimal (or may even lead to a stop).

You will probably notice that EF has risen considerably, so either
adjust E-l manually or use   -in1new  switch.

                                      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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