[Wien] mbj of Diamond

[Saeid Jalali]

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
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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
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>-----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
>
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