Dear Giacomo The following error message > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 1 > from read_namelists : error # 88 > reading namelist system > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
means that there is a problem with parameters in the &system namelist of the input file. So you need to look here: > &SYSTEM > ibrav= 4, celldm(1) = 5.462171712, celldm(3) = 3.7856422, nat= 3, ntyp= > 2, > ecutwfc =100.0, nbnd=100, force_symmorphic=.true., nspin=2, > occupations='smearing' > smearing='gauss', > degauss=0.01, > starting_magnetization(1) = 1., > nelup=14, > neldw=11, > nelec=25, > / Apparently something has changed between versions. From the description of the input file in the following link: http://www.quantum-espresso.org/input-syntax/INPUT_PW.html I think the parameters that are no longer in use are nelec, neldw, and nelup. look for the tot_charge and tot_magnetization etc. cheers emine kucukbenli, sissa, italy
