<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">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 <div> 2 also whether or not the saved case.scf has any effect on the vol opt results. <br><br>--- On <b>Wed, 23/6/10, Peter Blaha <i><pblaha@theochem.tuwien.ac.at></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Peter Blaha <pblaha@theochem.tuwien.ac.at><br>Subject: Re: [Wien] volume optimization<br>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br>Date: Wednesday, 23 June, 2010, 7:10 PM<br><br><div class="plainMail">Do you have a spin-polarized case and did not modify optimize.job<br>to change from run_lapw to runsp_lapw ??<br><br>sandeep chettri schrieb:<br>> In the
volume optimization how to solve the following error in the performing run optimize.job<br>> <br>> /The error file is in lapw1.error,/<br>> /The message in it is/<br>> <br>> 'INILPW' -can't open unit:18<br>> 'INILPW' - filename: case_vol.vsp<br>> 'INILPW' - status: old form: formated<br>> 'LAPW1' - INILPW aborted unsucessfully.<br>> <br>> <br>> <br>> ------------------------------------------------------------------------<br>> <br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br>-- -----------------------------------------<br>Peter Blaha<br>Inst. Materials Chemistry, TU Vienna<br>Getreidemarkt 9, A-1060 Vienna, Austria<br>Tel: +43-1-5880115671<br>Fax: +43-1-5880115698<br>email: <a ymailto="mailto:pblaha@theochem.tuwien.ac.at" href="/mc/compose?to=pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a><br>-----------------------------------------<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></div></blockquote></div></td></tr></table><br>