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 --- Paolo Giannozzi, Democritos and University of Udine, Italy