[Pw_forum] Units for celldm(1)

[Lorenzo Paulatto]

On 29/01/18 07:29, Krishnendu Mukherjee wrote:
>   In that case, for the pw.x input what should be the unit of celldm(1)?
Dear Krisjnendu,
celldm(1) is always in bohr units. Jowever, there are otehr ways to 
specify the crystal lattice:
1. you can specify the crystallographic coonstant A in angstrom
2. you can set ibrav=0 and then manually input the unit cell in angstrom
CELL_PARAMETERS Angstrom
a1x a1y a1z
...


Check the manual for more information

kind regards

-- 
Lorenzo Paulatto - CNRS/Université Sorbonne