Dear Dr. Koichi, Thank you very much for your report.
I can confirm that your findings and suggestion is correct. So far, we used ALWAYS the APW/LAPW setting of the first atom and l=0. However, I guess in practically ALL cases, the default input case.in1 would have worked correctly. Problems occur, if you manually select "LAPW" for the l=0 channel of the first atom, (but not for the p-channels), because of incompatibilities of lapwso and lapw2. In any case, I recommend the change indicated below and I'll update my source. Thanks Peter Blaha Am 29.01.2013 11:32, schrieb Kitahara Koichi: > Dear Prof. Blaha, > > I've found a minor bug in SRC_lapwso/atpar.f code. > > At the line 292, > call abc_r(jatom,L,p,dp,pe,dpe,pei,rmt(jatom),isi,lapw) > it passes `lapw' switch for jatom=1 & l=0 to abc_r routine. > > It should be that of the corresponding atom & l as > call abc_r(jatom,L,p,dp,pe,dpe,pei,rmt(jatom),isi,lapw(l,jatom)) > > Best regards, > Koichi Kitahara > ---- > Department of Advanced Materials Science > Graduate School of Frontier Sciences > The University of Tokyo, Japan > E-mail: kitahara at phys.mm.t.u-tokyo.ac.jp > -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671