<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Thanks. The problem is fixed by your perfect comment concerning the shift of the klist.<div><div><br>--- On <b>Thu, 3/14/13, f.tran@pci.uzh.ch <i><f.tran@pci.uzh.ch></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: f.tran@pci.uzh.ch <f.tran@pci.uzh.ch><br>Subject: Re: [Wien] runsp_lapw -hf -p<br>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br>Cc: "Saeid Jalali" <s_jalali_a@yahoo.com><br>Date: Thursday, March 14, 2013, 8:13 AM<br><br><div id="yiv1724959258"><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><font size="2" face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif">When you execute run_kgenhf_lapw, at the 2nd line on your screen it is written<br>"Use identical inputs for both runs (number of
k-points / shift)."<br><br>In your case you can not shift the k-mesh for case.klist_ibz (the 1st time your are asked to provide the k-mesh), and therefore<br>you
have to say no (0) when you are asked to shift or not for
case.klist_fbz (the 2nd time your are asked to provide the k-mesh).<br>case.klist_ibz and case.klist_fbz should correspond to the same k-mesh (both shifted or not).<br><br>F. Tran<br></font><br><br><font color="#990099">-----Saeid Jalali <s_jalali_a@yahoo.com> wrote: -----</font><div style="padding-left:5px;"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px;">To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>From: Saeid Jalali <s_jalali_a@yahoo.com><br>Date: 03/14/2013 03:01PM<br>Cc: f.tran@pci.uzh.ch<br>Subject: Re: [Wien] runsp_lapw -hf -p<br><br><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font:inherit;" valign="top">Dear Fabien,<div><br></div><div>Thank you for your reply. </div><div><br></div><div>The requested files are attached to this email. In addition, attached contains case.inhf, case.in0_grr.</div><div><br></div><div>We initialized the
structure file by <span class="yiv1724959258Apple-style-span">init_lapw -b -ecut -9.0 -vxc 13 -numk 100. </span></div><div><br></div><div>We tested and found that the problem is not due to the MPI parallelization. Indeed, the error occurs when we run the case without -p flag.</div><div><br></div><div>It appears that the needed files for the "hf" program are not generated properly. </div><div><br></div><div><br></div><div>Sincerely yours,<br>S.
Jalali<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 4776<br>Fax No. :+98-0311-793 4800<br>E-mail :<a rel="nofollow" ymailto="mailto:sjalali@phys.ui.ac.ir" target="_blank" href="/mc/compose?to=sjalali@phys.ui.ac.ir">sjalali@phys.ui.ac.ir</a><br> :<a rel="nofollow" ymailto="mailto:sjalali@sci.ui.ac.ir" target="_blank" href="/mc/compose?to=sjalali@sci.ui.ac.ir">sjalali@sci.ui.ac.ir</a><br> :<a
rel="nofollow" ymailto="mailto:sjalali@mailaps.org" target="_blank" href="/mc/compose?to=sjalali@mailaps.org">sjalali@mailaps.org</a><br>
:<a rel="nofollow" ymailto="mailto:saeid.jalali.asadabadi@gmail.com" target="_blank" href="/mc/compose?to=saeid.jalali.asadabadi@gmail.com">saeid.jalali.asadabadi@gmail.com</a><br> :<a rel="nofollow" ymailto="mailto:s_jalali_a@yahoo.com" target="_blank" href="/mc/compose?to=s_jalali_a@yahoo.com">s_jalali_a@yahoo.com</a><br>Homepage :<a rel="nofollow" target="_blank" href="http://sci.ui.ac.ir/%7Esjalali">http://sci.ui.ac.ir/~sjalali</a><br>www :<a rel="nofollow" target="_blank" href="http://www.ui.ac.ir/">http://www.ui.ac.ir</a><br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br><br><br>--- On <b>Thu, 3/14/13, f.tran@pci.uzh.ch <i><f.tran@pci.uzh.ch></i></b> wrote:<br><blockquote
style="border-left:2px solid rgb(16, 16, 255);margin-left:5px;padding-left:5px;"><br>From:
f.tran@pci.uzh.ch <f.tran@pci.uzh.ch><br>Subject: [Wien] runsp_lapw -hf -p<br>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br>Date: Thursday, March 14, 2013, 5:29 AM<br><br><div id="yiv1724959258"><font size="2" face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif">Hi,<br><br>I would need your files case.struct, case.klist_ibz, case.klist_fbz and case.outputkgenhf to see what is the problem.<br><br>F. Tran<br><br><font color="#990099">-----wien-bounces@zeus.theochem.tuwien.ac.at wrote: -----</font><div style="padding-left:5px;"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px;">To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>From: Saeid Jalali <br>Sent by: wien-bounces@zeus.theochem.tuwien.ac.at<br>Date: 03/13/2013 02:22PM<br>Subject: [Wien] runsp_lapw -hf -p<br><br><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font:inherit;"
valign="top">Dear All,<div><br><div><div>We would perform screened hybrid functional calculations using k-point and MPI paralyzations. We have followed the steps discussed in the 4.5.8 section of the usersguide. </div><div><br></div><div>The case.klist_ibz, case.kgen_ibz, case.klist_fbz, case.kgen_fbz, and case.outputkgenhf files are generated by run_kgenhf_lapw script (x kgen -hf and x kgen -fbz).</div><div><br></div><div>But, we got the following error in the first iteration: </div><div>error in create_stars 2</div><div><br></div><div>runsp_lapw -hf -p -in1ef -cc 0.00001 </div><div>Wed Mar 13 16:15:23 IRST 2013> (x) lapw0 -grr -p</div><div>Wed Mar 13 16:15:36 IRST 2013> (x) lapw0 -p</div><div>Wed Mar 13 16:15:49 IRST 2013> (x) lapw1 -up -p</div><div>Wed Mar 13 16:16:05 IRST 2013> (x) lapw1 -dn -p</div><div>Wed Mar 13
16:16:23 IRST 2013> (x) lapw2 -up -p</div><div>Wed Mar 13 16:16:35 IRST 2013> (x) sumpara -up -d</div><div>Wed Mar 13 16:16:37 IRST 2013> (x) lapw2 -dn -p</div><div>Wed Mar 13 16:16:53 IRST 2013> (x) sumpara -dn -d</div><div>Wed Mar 13 16:16:54 IRST 2013> (x) lcore -up</div><div>Wed Mar 13 16:16:55 IRST 2013> (x) lcore -dn</div><div>Wed Mar 13 16:16:55 IRST 2013> (x) hf -up -p</div><div><br></div><div>We repeated the calculations by adding the -nonself flag to our runsp_lapw, but the same error occurs.</div><div>We detected that the source of this error originates from the zero value for the nok parameter used in create_stars.f program:</div><div>create_stars.f: if (nok .eq. 0) stop 'error in create_stars 2'</div><div><br></div>Can be this problem due to the MPI parallelization?</div><div> <br>Sincerely yours,<br>S. Jalali<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali
Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 4776<br>Fax No. :+98-0311-793 4800<br>E-mail :<a rel="nofollow" target="_blank" href="https://idlmail05.lotus.uzh.ch/mc/compose?to=sjalali@phys.ui.ac.ir">sjalali@phys.ui.ac.ir</a><br> :<a rel="nofollow" target="_blank" href="https://idlmail05.lotus.uzh.ch/mc/compose?to=sjalali@sci.ui.ac.ir">sjalali@sci.ui.ac.ir</a><br> :<a rel="nofollow" target="_blank"
href="https://idlmail05.lotus.uzh.ch/mc/compose?to=sjalali@mailaps.org">sjalali@mailaps.org</a><br>
:<a rel="nofollow" target="_blank" href="https://idlmail05.lotus.uzh.ch/mc/compose?to=saeid.jalali.asadabadi@gmail.com">saeid.jalali.asadabadi@gmail.com</a><br> :<a rel="nofollow" target="_blank" href="https://idlmail05.lotus.uzh.ch/mc/compose?to=s_jalali_a@yahoo.com">s_jalali_a@yahoo.com</a><br>Homepage :<a rel="nofollow" target="_blank" href="http://sci.ui.ac.ir/%7Esjalali">http://sci.ui.ac.ir/~sjalali</a><br>www :<a rel="nofollow" target="_blank" href="http://www.ui.ac.ir/">http://www.ui.ac.ir</a><br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br><br></div></div></td></tr></tbody></table>
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