[Wien] mbj of Diamond

[Peter Blaha]

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_falsch
>              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_falsch
>              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_falsc
> 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_falsc
> 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
>
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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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