Dear Emine, I also noticed the 'assume_isolated' can only work for cubic lattice. Can I extend it to other systems? In my case the model is a two-dimension system, and it is not cubic. Thanks at advance. Coy
________________________________ From: [email protected] on behalf of Emine Kucukbenli Sent: Sat 2011-2-5 22:21 To: pw_forum at pwscf.org Subject: Re: [Pw_forum] an error with do_ee 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/ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 5235 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110206/af388c20/attachment.bin
