[Pw_forum] Too many r-vectors?
paolo.giannozzi at uniud.it
Tue Mar 11 22:17:21 CET 2014
On Wed, 2014-03-12 at 17:50 +0900, pourya wrote:
> I just would like to know that after changing these value
> I have to compile just pw again or whole package.
"make" keeps track of what has to be recompiled: just "make all".
I think none of these is actually used beyond PWscf.
> Best Regard,
> Pourya Ayria
> PhD student
> Tohoku University Japan
> On 03/11/2014 12:49 AM, Paolo Giannozzi wrote:
> > There is a parameter "mxr" set to 50 in a few routines:
> > espresso/PW/src/ewald_dipole.f90: integer, parameter :: mxr = 50
> > espresso/PW/src/ewald.f90: integer, parameter :: mxr = 50
> > espresso/PW/src/force_ew.f90: integer, parameter :: mxr=50
> > espresso/PW/src/stres_ewa.f90: integer, parameter :: mxr = 50
> > This is maximum number of neighboring cell used in Ewald sums in
> > real space. Since very few such vectors are usually needed in order
> > to have converged Ewald sums, 50 is usually more than sufficient.
> > Try to increase it to 100 or so, recompile.
> > P.
> > On Mon, 2014-03-10 at 13:59 +0000, Harper, Lenora K. wrote:
> >> Dear Sir or Madam,
> >> I am running a vc-relax calculation on an organic 78 atom molecular
> >> system under extreme pressure (50 kbar) and am receiving an error,
> >> "too many r-vectors." I see that my problem could lie in the fact that
> >> my cutoffs are too low. Which cutoff are we speaking of and what would
> >> be an acceptable cutoff for this type of system?
> >> Thank you for your time,
> >> Lenora Harper
> >> Old Dominion University
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Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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