[Wien] Empty lattice for testing purposes

[Peter Blaha]

You cannot do this easily with standard procedures.

I'd initialize a simple cubic case with some atom, but then "hack" case.vsp
and put zeros into this file. (Make sure, case.vns does not exist either)

Then you can probably run   x lapw1.
Be carefully with setting energy parameters. This will greatly influence the
results for such a case.

> 1) I would like to understand the unit of measure for the <i | grad |j> matrix elements written
> in the case.mommat file. They should be in units of inverse length that is 1/Bohr. But they llok to
> be smaller that I expect.
> 2) It would be easy to verify it if I could run an empty lattice or a lattice with an empty sphere
> the init_lapw fails to do so. I suppose there is a trick to get it. Do you have an example case.struct file for empty lattice ?
>
>
> Thank you
> F. Bernardini
>

-- 

                                       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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