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