[Wien] mbj on Diamond

[Saeid Jalali]

Hello Martin,

I added the line "tau_falsch = 0D0 "

right before the "IF (RHO .GT. 1D-18) THEN" in the brj.f subroutine as you
would see below:

      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).

      USE xcparam

      IMPLICIT REAL*8(A-H,O-Z)

      SAVE X,iint,isphere
      DATA X/0D0/,iint/0/,isphere/0/
      PI = 4D0*DATAN(1D0)
      tau_falsch = 0D0

      IF (RHO .GT. 1D-18) THEN

...

But, again the segmentation fault error occurred at line 47:

LAPW0 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source

lapw0              000000000040AA2D  brj_                       47  brj.f
lapw0              0000000000479D34  vxclm2_                   534  vxclm2.f
lapw0              0000000000482849  xcpot1_                   365  xcpot1.f
lapw0              000000000043A7C7  MAIN__                   1696  lapw0.F
lapw0              0000000000403D3C  Unknown               Unknown  Unknown
libc.so.6          000000350A41EB1D  Unknown               Unknown  Unknown
lapw0              0000000000403C39  Unknown               Unknown  Unknown


The line 47 is exactly the last line, i.e. 46, as I inserted one additional
line:

if(tau.eq.tauw .and. ir.gt.900.and.iint.lt.10) then

Thank you for your very friendly help, like your last valuable contribution
on the last 32 and 64 bit problem.

Kind regards,
Saeid.

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
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

>-----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: Saturday, October 23, 2010 9:39 PM
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: *** SPAM *** [5.7] [Wien] mbj on Diamond
>
>I am probably not qualified to comment on what brj.f does, but I do
>notice that the segmentation fault in line 46 occurs on a line that
>tries to print tau_falsch when no value has ever been assigned to
>this variable.
>You could try inserting the line "tau_falsch = 0D0"  before the
>"IF RHO.GT.1.D-18" block.
>--
>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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