how to obtain all-electron charge distribution
Posted: Thu Jan 02, 2020 1:38 pm
Dear Managers, Experts and friends
Happy new year! wish you well in 2020!
According to our research requestment, we need to obtain the all-electron charge distribution and wave function inside core radius instead of PAW treatment. We found that there is “ae wavefunction” and “core charge-density” in POTCAR, may we use this as individual atom all-electron wave function and charge density, then obtain the final all-electron charge distribution and wave function inside and outside core radius in bulk crystal after relaxation and SCF? If so, how to operate it in INCAR and so on?
Any suggestion is appreciated.
Best regards
Happy new year! wish you well in 2020!
According to our research requestment, we need to obtain the all-electron charge distribution and wave function inside core radius instead of PAW treatment. We found that there is “ae wavefunction” and “core charge-density” in POTCAR, may we use this as individual atom all-electron wave function and charge density, then obtain the final all-electron charge distribution and wave function inside and outside core radius in bulk crystal after relaxation and SCF? If so, how to operate it in INCAR and so on?
Any suggestion is appreciated.
Best regards