Hi, what is the radius of the Ga and P spheres?
FT On Friday 2018-06-29 08:44, sandeep arora wrote:
Date: Fri, 29 Jun 2018 08:44:48 From: sandeep arora <sndp.ar...@rediffmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] scan xc functional Dear wien2k users I want to use scan exchange correlation for optimization of binary semiconductors(GaP).But the lattice constant varies with Rkmax at third decimal place even on increasing rkmax up to 11 and increasing ifft enhancement factor up to 4 in case.in0.although the E-V graph is smooth. Please suggest some solution to converge the lattice constant with rkmax. the results obtained are RK 8.0 5.4663 8.5 5.4651 9.5 5.4642 10.0 5.4633 Thanks Sandeep
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