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. P. > 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 > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
