SCF potential in Born effective Charge
Posted: Fri Nov 14, 2025 10:38 am
Dear developers and Experts,
Is it possible to collect/extract the dV_scf/du term as shown in the picture attached using QE/EPW? This is a formula for calculating the Born effective charge. I am sure this data (dV_scf) is stored somewhere (most probably in the binary files *.dvscf). If someone knows how can I collect this data, if there is any utility in EPW or QE please let me know. I would really appreciate the help.
Thank you very much.
Sincerely,
Shubham
Is it possible to collect/extract the dV_scf/du term as shown in the picture attached using QE/EPW? This is a formula for calculating the Born effective charge. I am sure this data (dV_scf) is stored somewhere (most probably in the binary files *.dvscf). If someone knows how can I collect this data, if there is any utility in EPW or QE please let me know. I would really appreciate the help.
Thank you very much.
Sincerely,
Shubham