professor Paolo Giannozzi and Dear L.Harper-san Hi,
I appreciate for professor Paolo Giannozzi answer and Dear L.Harper-san for your question. I have same problem when I wanted to calculated twisted bilayer graphene there is 76 atoms is one unit cell. I just would like to know that after changing these value I have to compile just pw again or whole package. 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
