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 > > _______________________________________________ > 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/ --------------------------------------------------------------------------