<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">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="mailto:sjalali@phys.ui.ac.ir">sjalali@phys.ui.ac.ir</a><br> :<a rel="nofollow" target="_blank" href="mailto:sjalali@sci.ui.ac.ir">sjalali@sci.ui.ac.ir</a><br> :<a rel="nofollow" target="_blank" href="mailto:sjalali@mailaps.org">sjalali@mailaps.org</a><br>
:<a rel="nofollow" target="_blank" href="mailto:saeid.jalali.asadabadi@gmail.com">saeid.jalali.asadabadi@gmail.com</a><br> :<a rel="nofollow" target="_blank" href="mailto: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></table>