[Pw_forum] about epsilon

Andrea Ferretti ferretti.andrea at unimore.it
Thu Dec 14 12:54:33 CET 2006

> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from epsilon : error #         1
>     USPP are not implemented
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> i think this error says that the epsilon.x doesn't  work on US
> pseudopotential 

this is exactly the point, you are right...

> ------
> IF ( okvan ) CALL errore('epsilon','USPP are not implemented',1)
> ------
> i don't know what okvan is?is this mean a spatial kind of USPP i should use
> or it said that i can't use US pseudopotential.

okwan is a logical variable which is .TRUE. if at least one of the 
pseudopotentials in the calculation is ultrasoft (or vanderbilt type)... 

> I also want to test it with non conserving potential bur unfortunately  i
> couldn't find any pseudopotential for ZnS.

unfortunately, while S does not need USPP, Zn is it quite hard in terms of 
cutoff energy, and therefore, after a brief check, it seems the pseudopage 
of espresso does not contain any norm-conserving pseudo for Zn.


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