[Wien] scan xc functional

sandeep arora sndp.arora at rediffmail.com
Fri Jun 29 08:44:48 CEST 2018


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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