Dear all, I want to calculate total energy and do some structure optimization for charged defects in semiconductors.
Is QE able to do such computations? A paper by Dr. Fabien Bruneval et al points out that in QE's paw code, the averaged smooth electrostatic potential V_H [~(n_Zc)] =sum_a β^a/Omega. How does it affect the total energy computation in QE for charged defects? Paper at PHYSICAL REVIEW B 89, 045116 (2014): " Consistent treatment of charged systems within periodic boundary conditions: The projector augmented-wave and pseudopotential methods revisited". The same authors also point out that the absolute level of electrostatic potential in PHYSICAL REVIEW B 91, 024107 (2015): "Pressure, relaxation volume, and elastic interactions in charged simulation cells". Any comment for this paper? Manhong Zhang NCEPU Beijing China
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