1. please guide me for the changes i need to make for running spin polarized vol opt for Rare eath hexaborides like compounds RB6 in the file optimize.job??2 also whether or not the saved case.scf has any effect on the vol opt results. ?
--- On Wed, 23/6/10, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: From: Peter Blaha <pbl...@theochem.tuwien.ac.at> Subject: Re: [Wien] volume optimization To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> Date: Wednesday, 23 June, 2010, 7:10 PM Do you have a spin-polarized case and did not modify optimize.job to change from run_lapw to runsp_lapw ?? sandeep chettri schrieb: > In the volume optimization how to solve the following error in the performing > run optimize.job > > /The error file is in lapw1.error,/ > /The message in it is/ > > 'INILPW' -can't open unit:18 > 'INILPW' -? ? ? ? filename: case_vol.vsp > 'INILPW' -? ? ? ? ???status: old? ? ? ? ? ? ? ? ? ???form: formated > 'LAPW1'? - INILPW aborted unsucessfully. > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://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 ----------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100628/dd22101c/attachment.htm>
