This is something that should never happen. Please provide the simplest (fastest to execute) input data that exhibits such behavior
Paolo On Mon, 2014-11-03 at 17:53 +0000, Carlo Motta wrote: > Dear all, > > I am running a calculation with HSE, and I get this error after scf cycle has > converged: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine calbec (1): > size mismatch > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > I have no clue about it: could you suggest me how to fix this problem? > Below, you can see my input. > Thank you in advance, > > Carlo > > -- > > Carlo Motta > > PostDoc Researcher > School of Physics and CRANN, IE Mob.: +353 (0) 83440 8930 > Trinity College Dublin, IT Mob: +39 3286845055 > Dublin 2, IRELAND > http://www.spincomp.eu/members/carlo-motta.xml > > &CONTROL > calculation = 'scf', > prefix = "MAPbI3", > pseudo_dir = "/ichec/home/users/cmotta/PPs/", > outdir = "./", > verbosity = 'high', > wf_collect = .true., > !disk_io='none', > / > &SYSTEM > ibrav = 0, > nat = 12, > ntyp = 5, > nbnd = 64, > lspinorb = .true., > noncolin = .true., > ecutwfc = 40.0, > ecutrho = 300.0, > input_dft='hse', > nqx1 = 1, nqx2 = 1, nqx3 = 1, > ! exxdiv_treatment='gygi-baldereschi' > ! ecutvcut=$ecutvcut > ! x_gamma_extrapolation = .true. > use_all_frac = .true., > / > &ELECTRONS > conv_thr = 1.D-8, > mixing_beta = 0.7D0, > / > &IONS > / > > _______________________________________________ > 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
