Dear Emine, Thanks a lot. The keyword assume_isolated does work, as you suggested. I also tested the EE approach (six jobs), and all of those have the convergence problem. So I will use the 'assume_isolated' to do the correction. Just one more thing: I can only use the above key words (both assume_isolated and EE), I can only run 'scf' job, and fail to run 'relax' for version 4.0, 4.1 and 4.2. Is it normal? Thanks again. Coy PhD, Australia
________________________________ From: pw_forum-boun...@pwscf.org 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: 5783 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110206/34fefde6/attachment.bin