Hi, I would need your files case.struct, case.klist_ibz, case.klist_fbz and case.outputkgenhf to see what is the problem.
F. Tran -----wien-bounces at zeus.theochem.tuwien.ac.at wrote: ----- To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> From: Saeid Jalali Sent by: wien-bounces at zeus.theochem.tuwien.ac.at List-Post: wien@zeus.theochem.tuwien.ac.at Date: 03/13/2013 02:22PM Subject: [Wien] runsp_lapw -hf -p Dear All, 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.? 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). But, we got the following error in the first iteration:? error in create_stars 2 runsp_lapw -hf -p -in1ef -cc 0.00001? Wed Mar 13 16:15:23 IRST 2013> (x) lapw0 -grr -p Wed Mar 13 16:15:36 IRST 2013> (x) lapw0 -p Wed Mar 13 16:15:49 IRST 2013> (x) lapw1 -up -p Wed Mar 13 16:16:05 IRST 2013> (x) lapw1 -dn -p Wed Mar 13 16:16:23 IRST 2013> (x) lapw2 -up -p Wed Mar 13 16:16:35 IRST 2013> (x) sumpara -up -d Wed Mar 13 16:16:37 IRST 2013> (x) lapw2 -dn -p Wed Mar 13 16:16:53 IRST 2013> (x) sumpara -dn -d Wed Mar 13 16:16:54 IRST 2013> (x) lcore -up Wed Mar 13 16:16:55 IRST 2013> (x) lcore -dn Wed Mar 13 16:16:55 IRST 2013> (x) hf -up -p We repeated the calculations by adding the -nonself flag to our runsp_lapw, but the same error occurs. We detected that the source of this error originates from the zero value for the nok parameter used in?create_stars.f program: create_stars.f: ? ? ? ?if (nok .eq. 0) stop 'error in create_stars 2' Can be this problem due to the MPI parallelization? ? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. ? :+98-0311-793 2435 Office ? ? ? ? ? ? ? :+98-0311-793 4776 Fax No. ? ? ? ? ? ?:+98-0311-793 4800 E-mail ? ? ? ? ? ? ?:sjalali at phys.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ?? ?? :sjalali at sci.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at mailaps.org ? ? ? ? ? ? ? ? ? ? ? ? ? :saeid.jalali.asadabadi at gmail.com ? ? ? ? ? ? ? ? ? ? ? ? ? :s_jalali_a at yahoo.com Homepage ? ? ? ?:http://sci.ui.ac.ir/~sjalali www ? ? ? ? ? ? ? ?? :http://www.ui.ac.ir /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130314/f6bf3068/attachment.htm>
