Mansoureh Pashangpour wrote: > Dear ?? > yes you are right. I am using LSDA+U and sigma-GGA+U for FeO. But I > didn't set U_projection_type to 'file' . Do you think it might be root > of error? I want to test it.
Your additional piece of information doesn't help much in helping you. Anyway, why should you set U_projection to 'file' (unless you know exactly what you are doing)? Unless you want to use projectors other than the atomic wavefunctions (that you must first calculate and put in a file) you must not set it to 'file'. > ( I used starting_ns_eigenvalue in my inputs) It would be more useful if your provide your full input files. Cheers GS > I am look forward to hearing from you > Pashangpour > > On Thu, Jun 11, 2009 at 11:07 AM, ?? <panda.deng.pan at gmail.com > <mailto:panda.deng.pan at gmail.com>> wrote: > > Without detail no one can help you. > > 2009/6/11 Mansoureh Pashangpour <mansourehp at gmail.com > <mailto:mansourehp at gmail.com>> > > Dear all > I have calculated DOS and Bandstructure for a system. > I expect to find similar gap from two runs. > But they have 0.4 eV difference with each other. What is the > root of this differenc? > Thanks > Pashangpour > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
