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 -pWed Mar 13 16:15:36 IRST 2013> (x) lapw0 -pWed Mar 13 16:15:49 IRST 2013> (x) lapw1 -up -pWed Mar 13 16:16:05 IRST 2013> (x) lapw1 -dn -pWed Mar 13 16:16:23 IRST 2013> (x) lapw2 -up -pWed Mar 13 16:16:35 IRST 2013> (x) sumpara -up -dWed Mar 13 16:16:37 IRST 2013> (x) lapw2 -dn -pWed Mar 13 16:16:53 IRST 2013> (x) sumpara -dn -dWed Mar 13 16:16:54 IRST 2013> (x) lcore -upWed Mar 13 16:16:55 IRST 2013> (x) lcore -dnWed 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 /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
-------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130313/7fce58e1/attachment.htm>
