[QE-users] energy due to vacancy

[Matic]

Dear Pooja Vyas

> CELL_PARAMETERS (angstrom)
> 2.0 0.0 0.0
> 0.0 2.0 0.0
> 0.0 0.0 2.0

It seems you specified the cell_parameters in angstrom instead of "alat" 
values. If you use alat values you can still use celldm(), otherwise 
convert this to appropriate angstrom values.

I would suggest you go with the former option and just specify 
CELL_PARAMETERS alat and keep the celldm(1) value in the &system namelist.

Hope this helps,

Best Regards,

Matic

-- 
Matic Poberznik
J. Stefan Institute, Jamova 39, Ljubljana, Slovenia