That's due to nearest neighbour distance is less than the sum of rmt's in structure, so reduce them.<br /> <br><br /> <br>Sandeep Kumar <br><!-- Message id:CA+CaqC54thf36WbDW1yFQ4C57qT4EqRN4ZaMyq8_wAWfzfd3sw --><br /><br>From: "Arvind Kumar"arvindkumar@arsd.du.ac.in<br>Sent:Sat, 12 May 2018 09:19:15 +0530<br>To: wien@zeus.theochem.tuwien.ac.at<br>Subject: [Wien] (no subject)<br><div dir="ltr">  <span style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px;background-color:rgb(255,255,255);float:none;display:inline">Dear Prof. Blaha and Wien2k users,</span><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"> </span><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">                     I am trying to run scf on DyInZn and other related compounds but it shows error during run scf</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br /><br>></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>> stop error <br clear="all"></b><div><b><br /><br>></b></div><div><b>LOPW error</b></div><div><b>LAPW0 END</b></div><div><b>hup: Command not found</b></div><div><br /><br>></div><div><br /><br>></div><div>I am running these calculation by Wien2k 16.1 version compiled in HP laptop having 8GB RAM and 1 TB harddisk with mkl library with ifort+ icc compiler.</div><div><br /><br>></div><div><br /><br>></div><div>thanks & regards, </div><div><br /><br>></div><div>Dr. Arvind Kumar</div><div class="gmail-yj6qo gmail-ajU" style="outline:none;padding:10px 0px;width:22px;margin:2px 0px 0px"><div id="gmail-:1gr" class="gmail-ajR" tabindex="0" style="background-color:rgb(241,241,241);border:1px solid rgb(221,221,221);clear:both;line-height:6px;outline:none;width:20px"></div></div></div>  <br clear="all"><div><br /><br>></div>-- <br /><br>><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Dr. Arvind Kumar<div>Assistant Professor</div><div>Department of Physics</div><div>Atma Ram Sanatan Dharma College</div><div>(University of Delhi)</div><div>Dhaula Kuan, New Delhi-110021</div></div></div> </div> _______________________________________________<br /><br>> Wien mailing list<br /><br>> <a href='/ajaxprism/writemail?&mode=mail_to_individual&email=Wien@zeus.theochem.tuwien.ac.at' target='_blank' >Wien@zeus.theochem.tuwien.ac.at</a><br /><br>> <a href=//www.rediffmail.com/cgi-bin/red.cgi?red=http%3A%2F%2Fzeus%2Etheochem%2Etuwien%2Eac%2Eat%2Fmailman%2Flistinfo%2Fwien&rediffng=0&rogue=91b9e450124fbd6097b6ce67672492efd94b678a&rdf=BSMAbAdkAndUJ1NmVndTaFp7UDU= target='_blank' >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br /><br>> SEARCH the MAILING-LIST at:  <a href=//www.rediffmail.com/cgi-bin/red.cgi?red=http%3A%2F%2Fwww%2Email%2Darchive%2Ecom%2Fwien%40zeus%2Etheochem%2Etuwien%2Eac%2Eat%2Findex%2Ehtml&rediffng=0&rogue=a5e7f983b12dc3a73f15f9f9bccd56e9caeb9f5a&rdf=XngCblAzB3JQIwcyAiNTaAUkVTA= target='_blank' >http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br /><br>> <br>