[Pw_forum] how to treat free electron gas, especially how to setup input file

[Paolo Giannozzi]

On Jan 4, 2012, at 11:17 , Lorenzo Paulatto wrote:

> In principle, if you set ntyp=0, nat=0 and nelec>0

tot_charge: nelec is obsolete. The number of bands nbnd is also needed.

> and  input_dft='whatever' the code will perform a calculation for a  
> free electron
> gas in the unit cell you specify with the functional you selected.  
> [...] keep in mind
> that this feature is very rarely used, so you could incur in some  
> unknown bug.

in fact it isn't working any longer, since a long time

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222