Has anyone else encountered a problem with lapw0 in running modified Becke Johnson potential calculations? I am looking at UO2, have run a regular GGA scf cycle, but after following carefully the procedure in the user's guide x lapw0 –grr runs properly in a couple seconds but the regular "x lapw0" just sits there, bot running even after a full minute. I attach case.in0 and case.in0_grr. Thanks, David Parker
in0 TOT 28 (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS) R2V IFFT (R2V) 40 40 40 2.00 1 min IFFT-parameters, enhancement factor, iprint in0_grr TOT 50 (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS) R2V IFFT (R2V) 40 40 40 2.00 1 min IFFT-parameters, enhancement factor, iprint _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
