[Pw_forum] ph.x v3.2 on NEC SX-8
wlyim at puccini.che.pitt.edu
wlyim at puccini.che.pitt.edu
Thu Jan 4 12:17:58 CET 2007
On Thu, 4 Jan 2007, Paolo Giannozzi wrote:
>
> On Dec 28, 2006, at 23:00 , wlyim at puccini.che.pitt.edu wrote:
>
> > the NEC executables pass a larger "nrxx" value, 22200 in NEC vs 20736
> > in Intel, given that nr1=24,nr2=24,nr3=36. So in NEC, some zero "zeta"
> > were passed to dmxc_spin subroutine which led to "divide by zero"
> > error
> > at line 1192 in Modules/functionals.f90.
>
> this is very unlikely. At line 1192 there is a division by rho
> (= rho up + rho down), but rho > small = 1.d-30 (there is a check
> at the beginning of the function). There is also a division by another
> quantity (dz) that is never smaller than 1.d-6 by construction.
> You may try to increase the value of "small" to something less
> small, e.g. 1.d-10
I've checked, from ir=20737 to 22200, dz is zero. I've also tried to add a
line in functionals.f90:
zeta = (rhoup - rhodw) / rhotot
if (zeta <= small) return ! added line
ph.x can continue but give wrong result.
>
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
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--
Dr. Wai-Leung Yim
Institut fuer Reine und Angewandte Chemie,
Theoretische Chemie,
Carl von Ossiezky Universtaet Oldenburg,
26129 Oldenburg,
Germany
Email: wlyim at puccini.che.pitt.edu
Phone: +49-441-798-3950 (office)
+49-441-798-5102 (home)
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