Dear experts, developers and users,
I want to extract data stored in the binary files named `prefix.dvscf_q*`, or w_pot files (dV_scf in real space), which can be used to calculate electron-phonon matrix elements. Is there any way I can read the data stored in those binary files, and/or know the structure of these binary files.
I would appreciate any help or recommendation.
Thank you,
Shubham
Extracting data from dvscf/w_pot files?
Moderator: stiwari
Re: Extracting data from dvscf/w_pot files?
Hi Shubham,
Yes, you can read the dvscf files, they have a format dvscfin(dfftp%nnr, nspin_mag, npe), where nnr is the FFT grid, nspin is the spin, and npe is the number of perturbations for the particular dvscf.
These files can be read using EPW by adding some print/write statements in subroutines ep_coarse.f90 and io.f90.
Best regards,
Sabya.
Yes, you can read the dvscf files, they have a format dvscfin(dfftp%nnr, nspin_mag, npe), where nnr is the FFT grid, nspin is the spin, and npe is the number of perturbations for the particular dvscf.
These files can be read using EPW by adding some print/write statements in subroutines ep_coarse.f90 and io.f90.
Best regards,
Sabya.