Search found 2 matches
- Thu Jun 04, 2020 4:59 pm
- Forum: Response calculations
- Topic: Recalculating electronic polarization from ground state orbitals and orbitals differentiated with respect to k
- Replies: 2
- Views: 2360
Re: Recalculating electronic polarization from ground state orbitals and orbitals differentiated with respect to k
Hi Eric, Thank you for the response. With the formula that I showed, you can compute the polarization once you have the derivatives of the Kohn-Sham orbitals with respect to k. This could be done with berryopt -1 (or -3 if you want the derivatives of the orbitals written) or with DFPT. For abipy, it...
- Mon Jun 01, 2020 5:38 pm
- Forum: Response calculations
- Topic: Recalculating electronic polarization from ground state orbitals and orbitals differentiated with respect to k
- Replies: 2
- Views: 2360
Recalculating electronic polarization from ground state orbitals and orbitals differentiated with respect to k
Dear developers, I would like to recompute the polarization as given in equation 1.26 of https://www.abinit.org/sites/default/files/PhD-M.Veithen.pdf. I have calculated the ground state orbitals and have written to disk the orbitals that have been differentiated with respect to k for AlAs (https://d...