[Wien] mbj of Diamond
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Oct 25 11:41:59 CEST 2010
lapw0 -grr uses case.in0_grr and this should have option 50
Option 50 does not call subroutine brj
Am 25.10.2010 11:30, schrieb Saeid Jalali:
> 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
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>>
>> --
>>
>> 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/
>> ------------------------------------------------------------------------
>> --
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>
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--
P.Blaha
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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/
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