[Pw_forum] ph.x v3.2 on NEC SX-8

[Paolo Giannozzi]

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

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy