[Pw_forum] Body Centered Tetragonal

[Eyvaz Isaev]

Hi,

--- On Wed, 1/27/10, vtmtrinh at caltech.edu <vtmtrinh at caltech.edu> wrote:
  
> Therefore, I cannot use the current coordinates that I have
> for the input to run pw.x. 

You can use "angstrom" keyword in Atomic_Positions if you have them in Cartesian and Angstrom, or "alat" - again, Cartesian, but wrt the lattice parameter a_0.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com