[Wien] mbj of Diamond

Saeid Jalali sjalali at phys.ui.ac.ir
Mon Oct 25 11:30:50 CEST 2010


Dear Peter,

Thank you for your reply and valuable comment.
I replaced the latest brj.f. This time the segmentation fault occurred at
line 103 of the brj.f.
As soon as I received your following comment on "ir", then I removed all the
references to "ir" from the latest brj.f.
I tested the diamond. I am pleased to inform you that the mbj works fine for
the diamond now--all my thanks to you and Martin.

Then I ran the mbj for our case. However, we have still trouble in running
mbj for our cases:
This is more than two hours that the "lapw0 -grr" is running for one of our
case.
I agree that our system is slow, and I do not have access to fast computer.
But our computer could run the "lapw0 -grr" within 14 minutes employing the
original mbj of the current v10.1 on the web for our one of cases.

Is the lapw0 trapped in a loop in brj.f?

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 4176
Fax No.         :+98-0311-793 2409
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
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/


>-----Original Message-----
>From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-
>bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
>Sent: Monday, October 25, 2010 9:25 AM
>To: A Mailing list for WIEN2k users
>Subject: *** SPAM *** [5.7] Re: [Wien] mbj of Diamond
>
>Sorry, again.
>
>I'm using a new WIEN2k version (not released yet) and the new brj.f is
>not compatible with
>the WIENM2k_10.1 version.
>
>Simply remove all references to "ir" (it is used only as guide for
>printing warnings).
>
>Regards
>
>Am 25.10.2010 07:09, schrieb Saeid Jalali:
>> Dear Prof. Kroker,
>>
>> I could print the "tau", "tauw", and "iint":
>>           print*,'tau=',tau,'tauw=',tauw,'iint=',iint
>>           if(tau.eq.tauw .and. ir.gt.900.and.iint.lt.10) then
>>
>>
>print*,'int:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_fals
>ch
>>              iint=iint+1
>>           endif
>>
>> and the result is:
>>
>> tau=   15534.6272805818      tauw=   15534.6272805818      iint=
>0
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image              PC                Routine            Line
>Source
>>
>> lapw0              000000000040ABA9  brj_                       48
>brj.f
>> ...
>>
>> Then, I tried to print "ir" as well:
>>            print*,'ir=',ir
>>            print*,'tau=',tau,'tauw=',tauw,'iint=',iint
>>           if(tau.eq.tauw .and. ir.gt.900.and.iint.lt.10) then
>>
>>
>print*,'int:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_fals
>ch
>>              iint=iint+1
>>           endif
>>
>> and the result is:
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image              PC                Routine            Line
>Source
>>
>> lapw0              000000000040A482  brj_                       36
>brj.f
>>
>> The line 36 starts with an "if" clause:
>>
>>           if(tau.eq.tauw .and.
>rho.lt.10.d0.and.ir.lt.900.and.isphere.eq.0)
>> then
>>
>>
>print*,'sphere:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_f
>alsc
>> h
>>              isphere=1
>>           endif
>>
>> Then, I tried to print the "ir" before line 36:
>>
>>           print*,'ir=',ir
>>
>>           if(tau.eq.tauw .and.
>rho.lt.10.d0.and.ir.lt.900.and.isphere.eq.0)
>> then
>>
>>
>print*,'sphere:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_f
>alsc
>> h
>>              isphere=1
>>           endif
>>
>> The result is:
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image              PC                Routine            Line
>Source
>>
>> lapw0              000000000040A4D7  brj_                       35
>brj.f
>>
>> So the error as you nicely expected comes from the "ir".
>>
>> In the last brj.f subroutine the "ir" was not used:
>>        SUBROUTINE BRJ(RHO,GRHO,G2RHO,TAU,VXBRJ)
>> !A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989).
>> !A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006).
>>
>> But, in the new brj.f subroutine the "ir" is used:
>>        SUBROUTINE BRJ(RHO,GRHO,G2RHO,TAU,VXBRJ,ir)
>> !A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989).
>> !A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006).
>>
>>
>> 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 4176
>> Fax No.         :+98-0311-793 2409
>> 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
>> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>>
>>
>>> -----Original Message-----
>>> From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-
>>> bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Martin Kroeker
>>> Sent: Monday, October 25, 2010 1:48 AM
>>> To: wien at zeus.theochem.tuwien.ac.at
>>> Subject: *** SPAM *** [5.7] [Wien] mbj of Diamond
>>>
>>> This is getting stranger and stranger. So the "print" in itself does
>not
>>> cause the crash, nor do any of the values that are to be printed.
>>> That only leaves the tau, ir and iint of the "if" clause.
>>> What happens if you try to print those ? tau is probably harmless, as
>>> it appears in several comparisons before the one on line 46/47, iint
>has
>>> little chance to get corrupted as well, but maybe we enter brl() with
>an
>>> invalid "ir" parameter. (rho is above 10.d0, so the two preceding
>"if"
>>> statements could be decided without checking ir, so this will be the
>>> first time that ir is used).
>>> --
>>> Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
>>> c/o Prof.Dr. Caroline Roehr
>>> Institut fuer Anorganische und Analytische Chemie der Universitaet
>>> Freiburg
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>--
>
>                                       P.Blaha
>------------------------------------------------------------------------
>--
>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>Email: blaha at theochem.tuwien.ac.at    WWW:
>http://info.tuwien.ac.at/theochem/
>------------------------------------------------------------------------
>--
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



More information about the Wien mailing list