01 Nov 2010 02:56:47 Wei Xie wrote: > We encountered some problem when running in parallel (K-point, MPI or > both)--the calculations crashed at LAPW2. Note we had no problem running > it in serial. > This is a TiC example running
Dear Wei, Isn't the error connected with spin-polarised - spin-UNpolarised cases? TiC is to be calculated unpolarised, as far as I know. > 1. stdout (abridged) ... > TiC.scf1up_1: No such file or directory. Was lapw1 really successfull? > 3. uplapw2.error > Error in LAPW2 > 'LAPW2' - can't open unit: 18 > 'LAPW2' - filename: TiC.vspup > 'LAPW2' - status: old form: formatted It looks like your initialization was done without spin-polarization, but runsp_lapw was run. But in this case lapw1 must also be unsuccessful (?). Best regards, Lyudmila Dobysheva ------------------------------------------------------------------ Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA ------------------------------------------------------------------ Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.fti.udmurtia.su lyuka17 at mail.ru lyu at otf.pti.udm.ru http://fti.udm.ru/content/view/25/103/lang,english/ ------------------------------------------------------------------