[Pw_forum] Alignment Procedure of Energy level in Different Systems

[李飞]

Thank you, i have known about that.

Li Fei

在 2010年4月13日 下午4:40，Ngoc Linh Nguyen <nnlinh at sissa.it>写道：

> 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
> >
> >
> > --
> >
> > 硕士研究生    李飞
> > 南开大学新催化材料科学研究所
> > -----------------------------------------------
> > 网址：http://icm.nankai.edu.cn/sxliu/cn
> > 电话：022-23509005
> > Email：lifei_job at yeah.net
> > MSN：lifei.chn at hotmail.com
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> > 声
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>
> --
> -----------------------------------------------------
>  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"
>
>
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