What is in case.grr? If it contains ****, case.output0_grr will probably show a problem with the calculated AVERAGE GRAD RHO/RHO.
On 11/8/2012 6:27 AM, tripurari sinha wrote: > Dear Prof. Blaha, > > Thanks for your reply of my previous mail. > > Using runsp command MBJ calculation is done successfully for > spin-polarized case. > > Now I have tried for MBJ calculation for a perovskite system with Fm3m > (cubic) structure with spin-polarized as well as spin-orbit coupling. > > I have done the following steps: > 1) simple spin-polarized GGA calculation > 2) next the MBJ calculation successfully > 3) after that include the spin-orbit coupling and on-site Coulomb > potential (orbital potential) > 4) then run another scf cycle without changing any files of MBJ > calculation (except indm, indmc, inorb files) > > At that moment it shows error in lapw0. > > The error is "can not find case.grr file which is required for MBJ > calculations". > > Without MBJ calculation same system has run successfully with > spin-orbit coupling and orb potential. > > Please help me to resolve this problem. > > > With kind regards > T. P. Sinha > > From: Prof. T. P. Sinha > Department of Physics > Bose Institute > 93/1, Acharya Prafulla Chandra Road > Kolkata - 700009, India > Cell No. 09830159422 > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121108/50e262b6/attachment.htm>