Dear Gautam, Try to open the file PW/src/wsweight.f90 and change the value of parameter nx from 2 to 3, or maybe increase eps to 1.d-5 parameter (eps=1.0d-6,nx=2) then recompile pw and ph.
If this does not work, please provide a full input/output and dynamical matrix files so we can have a look. kind regards On 19/11/17 19:45, Gautam Gaddemane wrote: > Hello All, > I am trying to calculate the phonons for monolayer phosphorene and I > used 5*5*1 q points. And 10*10*1 k points in the scf calculations. > After calculating the force constants from q2r.x, when I run matdyn.x i > get the following error. > > *Error in routine frc_blk (1): > wrong total_weight > > * > When I run with 6*6*1, I do not encounter the error. Please help me > understand the issue > > Thank you > Gautam > ** > * > * > GAUTAM GADDEMANE > DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING > UNIVERSITY OF TEXAS AT DALLAS > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
