[Wien] runsp_lapw -hf -p

f.tran at pci.uzh.ch f.tran at pci.uzh.ch
Thu Mar 14 16:13:03 CET 2013 

When you execute run_kgenhf_lapw, at the 2nd line on your screen it is written
"Use identical inputs for both runs (number of k-points / shift)."

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
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).
case.klist_ibz and case.klist_fbz should correspond to the same k-mesh (both shifted or not).

F. Tran


-----Saeid Jalali <s_jalali_a at yahoo.com> wrote: -----
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
From: Saeid Jalali <s_jalali_a at yahoo.com>
Date: 03/14/2013 03:01PM
Cc: f.tran at pci.uzh.ch
Subject: Re: [Wien]  runsp_lapw -hf -p

 Dear Fabien,

Thank you for your reply. 

The requested files are attached to this email. In addition, attached contains case.inhf, case.in0_grr.

We initialized the structure file by init_lapw -b -ecut -9.0 -vxc 13 -numk 100. 

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.

It appears that the needed files for the "hf" program are not generated properly. 


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
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--- On Thu, 3/14/13, f.tran at pci.uzh.ch <f.tran at pci.uzh.ch> wrote:

From:  f.tran at pci.uzh.ch <f.tran at pci.uzh.ch>
Subject: [Wien]  runsp_lapw -hf -p
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Thursday, March 14, 2013, 5:29 AM

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
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
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

 
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