EPW Forum

Dear EPW experts,
In the last card of the file epw.in, where I have to put the values of xq(1) xq(2) xq(3) and wq (Cartesian). I have found the values of xq(1) xq(2) xq(3) from my phonon data but the values of wq is not given there.I would like to know that from where can I get the value of wq corresponding to xq(1) xq(2) xq(3) or will it be computed manually.I need help in this regard.

Thanks and regards,
Anindya Bose
Research Fellow,
IIIT ALLAHABAD

In the latest EPW version, you only need to specify the three coordinates and can skip the weight.

If you are using an older version and need wq, you can do a separate self-consistent run with that grid and QE will print the weights in the output.

Cheers,

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada