Dear Prof. Kroeker, Right before the line 47, where the problem is there, I let be printed values of the "rho,tauw,grho,g2rho, tau_falsch" quantities, as follows:
print*,'int:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_falsch 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 The results by running lapw0 are: int:rho,tauw,grho,g2rho 64.2389762548131 15534.6272805818 1997.92747916902 -24058013.7208862 tauwrong= -4250585.42208186 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source lapw0 000000000040ABB9 brj_ 47 brj.f ... As you would see they are nonzero numbers. You may know that the modified Becke-Johnson potential (mbj) potential, PRL 102, 226401 (2009), is a LDA+U-like or Hybrid-like method for treating with sp-compounds. LDA+U and hybride methods are proper for f- and d-compound. Within mbj method we can improve the band gap too. You would see section 4.5.8 of the v10.1 usersguide. Thank you for your friendly and valuable co-operation. 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: Sunday, October 24, 2010 3:33 PM >To: wien at zeus.theochem.tuwien.ac.at >Subject: *** SPAM *** [5.7] [Wien] mbj of Diamond > >>But, again the segmentation fault error occurred at line 47 >It was only a wild guess. So either one of the other values that >are printed on line 46(47) contains an unprintable value, or - more >likely - an array overflowed somewhere else and the memory management >breaks down on the next attempt to allocate memory (internally in the >print). Further analysis will probably require use of a debugger. >(You could try commenting out the "print" call inside the "if" block, >or separating it into individual print calls for the five variables, >just to see if you get any further). >-- >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