Dear Wien2k users, I'm trying to get mBJ (modified Becke-Johnson) results for a slab calculation. I'm using Wien2k program with version 11. I converged a usual LDA calculation successfully, When I start mBJ loop, after "x lapw0 -grr" succeeds, "x lapw0" freezes. When I track the problem, It seems that the problem comes from the evaluation of interstitial potential: XCPOT3
As Professor Blaha pointed out recently, it might be related to the unphysical evaluation of mBJ potential near vacuum region. I want to try the "trick" Prof Blaha suggested - using bulk grr file. - but I dont' knot how to cook that. Assume that I have the following unit cell. (Vacuum------A1-----A2-----A1-------Vacuum) : slab (---A1---) : bulk then I get bulk potentials : vns_grr and vsp_grr. they consist of expansions of spherical harmonics in MT(A1) and interstitial potential. then In the case of slab, should I substitute all the MT potentials in slab with MT potential(A1) and its copies plus interstitial potential of bulk? And should I replace the potential for every iteration in mBJ loop? I'm somehow confused here. Thanks, Chang-Jong Kang -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130228/949ece9e/attachment.htm>
