03.11.2012 18:07, Dr. Dinesh C. Gupta wrotes: > Commandline: ./optimize.job > clmextrapol_lapw has generated a new CrN.clmsum > clmextrapol_lapw has generated a new CrN.clmup > clmextrapol_lapw has generated a new CrN.clmdn ... > LAPW0 END > LAPW1 - Error > > stop error > 'INILPW' - can't open unit: 18 > 'INILPW' - filename: CrN.vsp
Dear Dr. Dinesh C. Gupta, It looks like you had mixed together an sp initialization and a nonsp run of cycles. First, optimize.job constructed clmsum, clmup, and clmdn - that means you have made initialization for spin-polarized calculation. When you came to the run of cycles, I guess, you have asked for runlapw, that is a non-polarized calculation. The program lapw0 looked at files clmup and clmdn, and generated in accordance files of potential vspup, vspdn, vnsup, and vnsdn. But next program lapw1 needs, for a non-spinpolarized case, vsp and vns which are absent. So, make in accordance initialization and the cycle run, either sp or nonsp. Best wishes 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.pti.udm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ ------------------------------------------------------------------