The error means that in the cell you have chosen the point q= 0.50000000 0.50000000 0.00000000
is actually equivalent to the gamma point (that you have already read). check your structure and your input to phonon code stefano Alcantara Ortigoza, Marisol wrote: >Dear all, > >I trying to get the real force constants for a 9 layers system. But >always when it's reading the second Dynamical matrix file it complains >that nc(1, 1, 1) is already filled! > >This is my output file: >-------------------------------- > reading dyn.mat. from file > cu9lth16.dynG > > Dielectric Tensor not found > nqs= 1 > q= 0.00000000 0.00000000 0.00000000 > reading dyn.mat. from file > cu9lth16.dynX > > nqs= 2 > q= 0.50000000 0.50000000 0.00000000 > 1 1 1 > > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%%%%%% > from init : error # 1 > nc already filled: wrong q grid or wrong nr > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%%%%%% > > stopping ... >------------------------------------------------ > >I'm using a 2x2x1 q-point grid. The dynamical matices are read from 3 >files. One containing the gamma point, another containg two points >(-0.5,0.5, 0) and (0.5,0.5,0); and the last one containing (1,0,0). > >I cannot find what's wrong. This is the first time it gives me this >problem and I couldn't find anything in the user's guide. > >Thank you. I Hope not to annoy you with my question. >Marisol. >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > >
