<div dir="ltr"><span style="color:rgb(80,0,80);font-size:12.8px">Dear Prof Tran, </span><div style="color:rgb(80,0,80);font-size:12.8px">Thank you very much for your email, </div><div style="color:rgb(80,0,80);font-size:12.8px">1-Yes i <span style="font-size:12.8px">executed init_hf_lapw, i change alpha to 0.2, i have 12 NB occ, so i add 15 for NB, i used F for unscreening cause i am using B3PW91 or B3LYP.</span></div><div style="color:rgb(80,0,80);font-size:12.8px"><span style="font-size:12.8px">2- i increase the EMAX from 1.5 to 6 in case.in0</span></div><div style="color:rgb(80,0,80);font-size:12.8px"><span style="font-size:12.8px">3- i change the case.in0 (XC_B3PW91 or XC_B3LYP) and case.in0_grr (EX_SLDA VX_SLDA). in both case i have this error in appear in my screen </span></div><div style="color:rgb(80,0,80);font-size:12.8px"><span style="font-size:12.8px"> hf -model -p (11:53:20) running HF in parallel mode</span></div><div style="color:rgb(80,0,80);font-size:12.8px"><span style="font-size:12.8px"> ** HF crached!</span></div><div style="color:rgb(80,0,80);font-size:12.8px"><span style="font-size:12.8px">0.076u 0.032s 0:05.14 4.6% 0+0k 32+1064io 0pf+0w</span></div><div style="color:rgb(80,0,80);font-size:12.8px"><span style="font-size:12.8px">error: command /appli/wien2k_serial/hfpara hf.def failed</span></div><div style="color:rgb(80,0,80);font-size:12.8px"><span style="font-size:12.8px"><br></span></div><div style="color:rgb(80,0,80);font-size:12.8px"><span style="font-size:12.8px">> stop error</span></div><div style="color:rgb(80,0,80);font-size:12.8px"><span style="font-size:12.8px"><br></span></div><div style="color:rgb(80,0,80);font-size:12.8px"><div style="font-size:12.8px"><span style="font-size:12.8px">PS: I dont have this problem when i did the same for PBE, </span></div><div style="font-size:12.8px"><span style="font-size:12.8px">1-</span>Yes i <span style="font-size:12.8px">executed init_hf_lapw</span></div><div style="font-size:12.8px"><span style="font-size:12.8px">2- change put the band number (15) in case.inhf</span></div><div style="font-size:12.8px"><span style="font-size:12.8px">3-increase the emax </span></div><div style="font-size:12.8px"><span style="font-size:12.8px">4-run_kgenhf_lapw</span></div><div style="font-size:12.8px"><span style="font-size:12.8px">5-run_lapw -hf [-redklist] -NI -i 120 -ec 0.0001 -cc 0.001 -p</span></div><div style="font-size:12.8px"><span style="font-size:12.8px">thats work but bang gap aroud 2.4 eV</span></div><span class="gmail-m_-7727465016584202132gmail-im" style="font-size:12.8px"><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Thank you very much </span></div><div><span style="font-size:12.8px">Best </span></div></span></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><strong style="font-size:12.8px"><font color="#00A4E4">Cordialement,</font></strong><br></div><div><p style="font-size:12.8px;vertical-align:baseline"><a name="UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_m_-4389409281071430534_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter__MailAutoSig"><b><span style="font-size:9pt;font-family:Arial,sans-serif;color:rgb(0,158,224)">Rabih AL RAHAL AL ORABI , PhD</span></b></a></p><p style="font-size:12.8px;vertical-align:baseline"><a name="UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter_m_-4389409281071430534_UNIQUE_ID_SafeHtmlFilter_UNIQUE_ID_SafeHtmlFilter__MailAutoSig"><b style="font-size:12.8px;color:rgb(0,164,228)"> R&I Scientist</b></a></p><p style="font-size:12.8px;vertical-align:baseline"><b><span style="font-size:9pt;font-family:Arial,sans-serif;color:black">Design and Development of Functional Materials Department </span></b></p><p style="font-size:12.8px;vertical-align:baseline"><b style="font-size:12.8px;color:rgb(80,0,80)"><span style="font-size:9pt;color:black">Research & Innovation Center of Paris, Modeling Energy Conversion Materials</span></b></p><p style="font-size:12.8px;vertical-align:baseline"><font color="#000000"><b>AXEL'ONE Collaborative Platform - Innovative Materials</b></font></p><p style="font-size:12.8px;vertical-align:baseline"><span style="color:black;font-family:Arial,sans-serif;font-size:9pt"><b>87 rue des freres Perret – BP62</b></span></p><p style="font-size:12.8px;vertical-align:baseline"><b><span lang="FR" style="font-size:9pt;font-family:"Times New Roman",serif"></span></b></p><p style="font-size:12.8px;vertical-align:baseline"><span lang="FR" style="font-size:9pt;font-family:Arial,sans-serif;color:black"><b>69192 Saint FONS Cedex</b></span><span lang="FR" style="font-size:9pt;font-family:"Times New Roman",serif"></span></p><p style="font-size:12.8px"><span lang="FR" style="font-size:9pt;font-family:Arial,sans-serif;color:black"><b>Tel.: <a href="tel:%2B%2033%20%280%294%2028%2027%2010%2027" value="+33428271027" style="color:rgb(17,85,204)" target="_blank">+ 33 (0)4 28 27 10 80</a></b></span></p><p style="font-size:12.8px"><span lang="FR" style="font-size:9pt;font-family:Arial,sans-serif;color:black"><b>Cell.: <a href="tel:%2B%2033%20%280%294%2028%2027%2010%2027" value="+33428271027" style="color:rgb(17,85,204)" target="_blank">+ 33 (0)6 10 72 05 51</a></b></span></p><p style="font-size:12.8px"><b><span lang="FR" style="font-size:9pt;font-family:Arial,sans-serif">email :<span style="color:rgb(0,158,224)"> </span></span><span lang="FR" style="font-size:9pt;font-family:Arial,sans-serif;color:blue"><a href="mailto:rabih.orabi@solvay.com" style="color:rgb(17,85,204)" target="_blank">rabih.orabi@solvay.com</a></span></b></p><p style="font-size:12.8px"><img src="http://brand.solvay.com/signature/solvaylogo.png" width="108" height="46" alt="SOLVAY"><br></p><p style="font-size:12.8px"><a href="http://www.solvay.com/" style="color:rgb(17,85,204)" target="_blank"><font color="#00A4E4">www.solvay.com</font></a></p></div></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">2017-08-02 11:23 GMT+02:00 <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">It's difficult to help you without more information.<br>
Did you execute init_hf_lapw?<br>
Did you increase EMAX in case.in1 to a larger value?<br>
What is error message on your screen when the calculation stops?<br>
<br>
FT<br>
<br>
On Wednesday 2017-08-02 11:14, AL RAHAL AL ORABI, Rabih wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Date: Wed, 2 Aug 2017 11:14:04<br>
From: "AL RAHAL AL ORABI, Rabih" <<a href="mailto:rabih.orabi@solvay.com" target="_blank">rabih.orabi@solvay.com</a>><br>
Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
Subject: [Wien] Error in Parallel HF<span class=""><br>
<br>
Dear Prof Blaha and Wien2k Users, I am trying to do a fuul Hybrid calculation for CeO2 (cause i did not find an accurate band gap with mBJ functional). When i<br>
did my calculation follow the user guide for B3LYP or B3PW91 option. I always got this error when start hf -model -p (** Error in Parallel HF ** testerror:<br>
Error in Parallel HF)<br>
I dont understant how it can be a problem in parallel mode since the Lapw0 -grr -p , lapw1 -p and lapw2 -p where done in parallel mode.<br>
<br>
Can someone explain to me what is the problem here ?<br>
<br>
Thank you very much <br>
Best <br>
Rabih <br>
Cordialement,<br>
<br>
Rabih AL RAHAL AL ORABI , PhD<br>
<br>
R&I Scientist<br>
<br>
Design and Development of Functional Materials Department <br>
<br>
Research & Innovation Center of Paris, Modeling Energy Conversion Materials<br>
<br>
AXEL'ONE Collaborative Platform - Innovative Materials<br>
<br>
87 rue des freres Perret – BP62<br>
<br>
69192 Saint FONS Cedex<br>
<br>
Tel.: <a href="tel:%2B%2033%20%280%294%2028%2027%2010%2080" value="+33428271080" target="_blank">+ 33 (0)4 28 27 10 80</a><br>
<br>
Cell.: <a href="tel:%2B%2033%20%280%296%2010%2072%2005%2051" value="+33610720551" target="_blank">+ 33 (0)6 10 72 05 51</a><br>
<br>
email : <a href="mailto:rabih.orabi@solvay.com" target="_blank">rabih.orabi@solvay.com</a><br>
<br></span>
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