Dear Emine, Thank you very much. I have read those papers, and it seems it is not easy for solids with non-cubic lattice. Best Regards, Coy ------------------------------------------------------------------------- Chenghua Sun, PhD
ARC Centre of Excellence for Functional Nanomaterials Centre for Computational Molecular Science Australian Institute for Bioengineering and Nanotechnology, AIBN Building 75, The University of Queensland Qld 4072, Brisbane, Australia Tel (617) 33463972; Fax (617) 33463992 email: c.sun1 at uq.edu.au <mailto:c.sun1 at uq.edu.au> Web: http://web.aibn.uq.edu.au/cbn <https://exchange.uq.edu.au/exchweb/bin/redir.asp?URL=http://web.aibn.uq.edu.au/cbn> -------------------------------------------------------------------------- ________________________________ From: [email protected] on behalf of Emine Kucukbenli Sent: Mon 2011-2-7 20:14 To: pw_forum at pwscf.org Subject: Re: [Pw_forum] an error with do_ee Dear Coy, > (I runned with assume_isolated = .true., and the calculated energy > is exactly same as that without the correction. it is indicated that > the correction is only applied for cubic lattice) I am now looking at the 4.2.1 version of the code. If you realized, there is a Doc directory in it, which holds a file called INPUT_PW.txt (or html), Please take a look at that file to see how assume_isolated variable works (now it is a character variable). There is also some minimal explanation on different methods that can be employed and references. Please take a look at the theory papers there to decide which option to use, as what they do (just a shift in the energy or corrected potential etc) are different. Makov Payne correction requires the madelung constant for a given bravais lattice, and it is only implemented for cubic lattices (ibrav 1, 2, 3).Theoretically it is possible to extend it to other kinds of lattices as well. It is also possible practically, if you are willing to calculate the analytical integrals and plug them in the code. cheers, emine ---------------------------------------------------------------- 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: 6351 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110207/0140ef01/attachment.bin
