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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