Dear Wien2k users The modified case.in0 file looks like: TOT VX_SLATER (XC_LDA,VC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) NR2V IFFT (R2V) 36 36 36 2.0 1 min IFFT-parameters,enhancement factor,iprint With Regards Aditya Pande