[Wien] Empty lattice for testing purposes

[Fabio Bernardini]

It works !!!
Optical matrix elements in case.mommat are in 1/bohr unit
Thank you very much !
F.B.

On 3/1/11 12:23 PM, Peter Blaha wrote:
> 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
>>
>

-- 
                   Fabio Bernardini
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