[Pw_forum] about band gap

[Giovanni Cantele]

Ezad Shojaee wrote:

> thank you Giovanni
> don't you think that if i want to use the cartesian coordinates as you 
> said , i have to convert them to BOHR? because the celldm(1) must be 
> speciefied in Bohr  & so on.
> thanks

If you use
ATOMIC_POSITIONS {Angstrom}

then Cartesian coordinates are read in Angstrom. This is independent of 
units of celldm(1), that instead
is always in bohr.

Giovanni


-- 



Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. G
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: Giovanni.Cantele at na.infn.it
Web: http://people.na.infn.it/~cantele