Thank you, i have known about that. Li Fei
? 2010?4?13? ??4:40?Ngoc Linh Nguyen <nnlinh at sissa.it>??? > idoldog wrote: > > Dear PWSCF users, > > > > recently, i was puzzled by an issue about energy level of different > systems. what i studied was doped perovskite-type crystal. because there > were two elements i used to dope, i got some different systems. For example, > in La-doped system, it must contain the element La, however, in Mo-doped > system, there is Mo dopant atoms instead of La impurity. Some scientists say > its zero energy is arbitrariness, so one must preform some alignment > procedure. > > > > so my question is: > > > > 1. what is meaning about the Fermi level given by PWSCF code directly? > in the output file, it might look like this: > > ---------------------------------------------------------------------- > > the Fermi energy is 12.3654 ev > > > > ! total energy = -2320.88829157 Ry > > Harris-Foulkes estimate = -2320.88829157 Ry > > estimated scf accuracy < 7.7E-10 Ry > > --------------------------------------------------------------------- > > > The question about Fermi energy is asked by many times, here is one > explanation as example: > > http://www.democritos.it/pipermail/pw_forum/2009-April/012396.html > > 2. i have got a lot of Fermi level with different systems. Can they > compare with each other? > Depend on what do you want to obtain. For example, it is interesting if > we consider the change of Ef as impurity's adoption. > > Best regards, > > > Linh > > > Look forward to your reply and ANY SUGGESTION IS APPRECIATED. > > > > > > > > Li Fei > > 2010-04-13 > > > > > > -- > > > > ????? ?? > > ?????????????? > > ----------------------------------------------- > > ???http://icm.nankai.edu.cn/sxliu/cn > > ???022-23509005 > > Email?lifei_job at yeah.net > > MSN?lifei.chn at hotmail.com > > ???????????????????????????????????300071) > > ? > ?????????????????????????????????????????????????????????????????????????????? > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > ----------------------------------------------------- > Nguyen Ngoc Linh, PhD Student > c/o: SISSA & CNR-INFM Democritos, > via Beirut 2-4, 34014 Trieste (Italy) > email: nnlinh at sissa.it > phone: +39 04 03787 319 > skype: ngoclinh84phys > ----------------------------------------------------- > "The physics is theoretical but the fun is real" > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ????????????? ?????????94? ??????? Email:lifei.job at gmail.com <Email%3Alifei.job at gmail.com> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100419/9c9f1597/attachment-0001.htm
