increasing the threshold to 1.d-7 will probably not help.. I think the total weight you have is 7.5 instead of 8.0... is your cell very anisotropic ? try to increase the VERY VERY SAFE RANGE to 3 times nr1,nr2,nr3 ...
stefano On 03/29/2011 03:00 PM, Eyvaz Isaev wrote: > Hi, > > Find subroutine frc_blk(...) inside matdyn.f90 the next line: > > IF (ABS(total_weight-nr1*nr2*nr3).GT.1.0d-8) THEN > > Might be due to some numerical noise this condition is not fulfilled. Then try > 1.d0d-7 (recompile matdyn.f90 using "make ph") and see what happens. If not, > then one has to analyze your input files. > > Bests, > Eyvaz. > > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > > Theoretical Physics Department, Moscow State Institute of Steel& Alloys, > Russia, > > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > ----- Original Message ---- > From: mayank gupta<mayankaditya at gmail.com> > To: pw_forum at pwscf.org > Sent: Tue, March 29, 2011 6:00:15 AM > Subject: [Pw_forum] Error in phonon calculation using matdyn.x > > Dear All I am doing pwscf and phonon calculation for Y2O3. In 2x2x2 Q > mesh it generates 6 irreducible q points (yo.dyn* files). The phonon > frequency calculation using matdyn.x run I got error message > > 7.5000000000000000 > from frc_blk : error # 1 > wrong total_weight > stopping ... > > What could be the possible error. > > > Thanks > > > > > > >
