dear Sanjeev, matdyn computes the weight of the contribution of a pair of atoms to the dynamical matrix on the basis of their separation. the weight is 1 if the separation is inside an expanded Wigner-Seitz cell, 0 if it is outside and an appropriate fraction if it is ON one or more planes at the border [wsweight=1/(number_of_planes +1]. This check is done with a threshold (10-6 in PW/src/wsweight.f90) and for numerical reasons the result may not be correct if the atomic coordinated are defined at the same level of accuracy.
you can try to 1) play with this threshold (for instance, reduce it to 10^-5) and see if this solves the problem and results make sense. 2) increase the accuracy used in atomic coordinates of your system. best stefano On 08/02/2012 08:40 AM, Sanjeev Gupta wrote: > Dear PWSCF user > Greetings > > > > *For Phonon calculation:* > After successfully running q2r.in. But matdyn.in running > &input > amass(1)=65.409, > amass(2)=15.9994, > asr='crystal', > flfrc='zno.fc', > flfrq='zno.freq' > / > ............... > ............. > > I am getting this error like this > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from frc_blk : error # 1 > wrong total_weight > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Please suggest me. > Best Regards > Sanjeev > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120802/c40da109/attachment.htm
