Maybe it is a spin-polarized case ? Then you have to edit optimize.job and execute runsp_lapw instead of run_lapw.
Am 06.11.2011 05:39, schrieb ??: > Thanks. I have drawn the band structure following your advice. > Here is another problem I met. It is my first time to do volume optimization > using Wien. The Optimization always stops with ?LAPW1 -Error?. The lapw.error > file looks like this: > Error in LAPW1 > 'INILPW' - can't open unit: 18 > 'INILPW' - filename: XXX.vsp > 'INILPW' - status: old form: formatted > 'LAPW1' - INILPW aborted unsuccessfully. > I have tried two systems and they are both stopped with the same error. Could > you please help me to find where is wrong? > Thanks again for your help! > > > > > ????????wangjingjing at ciac.jl.cn > ??????????2011-11-06 > _______________________________________________Wien mailing listWien at > zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------