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"
