Dear Dr. Blaha; In the UG, section 7, lapw0 (page 81), in format of case.in0, line 3 is "IPRINT, H-mod, FFTopt, LUSE". When I try to use HYBR mod, there is *error* in *lapw0.*
############ case.in0 ################################### TOT 18 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) R2V HYBR IFFT 8 (R2V) 0 0 0 2.00 min IFFT-parameters, enhancement factor ######################################################### According to UG, section 4.5.7, for B3PW91 it is needed to use functional 18 in case.in0, and mode = HYBR and fraction = 0.2 in case.ineece. What is my mistake for using B3PW91? -- H. Abbaszadeh Magnetic Research Laboratory (MRL) Sharif University of Technology (SUT) Tehran, IRAN Mobile: +98(914)4132419 e-mail: abbaszadeh at physics.sharif.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080213/10cdf95e/attachment.html