Dear Coy Is there any particular reason why you are using 4.0.5 ? If not, please update the code to the latest version.
then you can use the "assume_isolated" key to get the makov payne corrected energies. EE is another story. cheers, emine kucukbenli, phd student, sissa, italy Quoting Chenghua Sun <c.sun1 at uq.edu.au>: > Dear All, > > Recently I tried to do the Makov-Payne correction on a charged system. I set: > do_ee = .true. > In the &SYSTEM section, and I also set: > which_compensation = 'dcc', > in &EE. > > But I got the error message: > from read_namelists : error # 19 > reading namelist system > > The version is 4.0.5. > > If I delete the setting 'do_ee = .true.', it works well, but without > the Makov-Payne correction. > > Could you help me and give me some ideas? Thanks in advance. > > Coy > > > > ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/