Hi, May be because, you have changed ecutrho from 320 Ry (in scf) to 160 Ry (in nscf).
Surender Kumar > Dear all, > > I am now calculating the DOS of CsPbI3 using espresso-5.2.0 and would like > to know the contribution of each atom. I succeeded in the calculation of > Pb2+ and I3-, but I failed when I proceeded Cs+ nscf calculation. > > The error was as written on the title: > > Error in routine read_rho_xml (1): > dimensions do not match > > It was my first time to have an error in nscf calculation. Since the scf > calculation was going well, I have no idea why this error appeared. I have > followed a discussion on > http://qe-forge.org/pipermail/pw_forum/2014-October/105331.html but it is > different case. > > Please find below my scf (input and output) and nscf input files. > > I would really appreciate your help on this case. > > Thank you in advance. > > Sincerely, > > Efi > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
