[Wien] runsp_lapw -hf -p

[Saeid Jalali]

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>