<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Thank you again Stefaan.</DIV>
<DIV>In the scf calculation of TiC, the amount of force in case.scf is 44.28 (mRid/a.u). Is its means that the TiC structure is under pressure?? what should I do for give the force bellow 5 (mRyd/a.u)?<BR><BR>--- On <B>Sat, 1/19/13, Stefaan Cottenier <I><Stefaan.Cottenier@UGent.be></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid"><BR>From: Stefaan Cottenier <Stefaan.Cottenier@UGent.be><BR>Subject: Re: [Wien] [SPAM] Re: question<BR>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><BR>Date: Saturday, January 19, 2013, 6:23 AM<BR><BR>
<DIV class=plainMail><BR>> How much should be the amount of force for optimized structure? in my<BR>> example, the force is 44.28 (mili Rydberg/ bohr) for TiC structure.<BR>> what is the acceptable amount of force for the relaxed structure? Is it<BR>> 5 miliRydberg/bohr?<BR><BR>It depends on what you're interested in. For phonon calculations, forces should be better than 1 mRy/au. For the E(V)-curve, 5 mRy/au is often sufficient.<BR><BR>In general: inspect how your property of interest (:ENE, :EFG, ...) depends on the forces.<BR><BR>Stefaan<BR><BR>_______________________________________________<BR>Wien mailing list<BR><A href="http://us.mc1607.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto: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"
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