You have to uncomment - x dstart #-c
-x dstart -up #-c -x dstart -dn #-c Change the command line from run_lapw to runsp_lapw Cheers _____ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of sandeep chettri Sent: Monday, June 28, 2010 2:10 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] volume optimization 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/aae06766/attachment.htm>