Thank you, i have known about that.<br><br>Li Fei<br><br><div class="gmail_quote">在 2010年4月13日 下午4:40，Ngoc Linh Nguyen <span dir="ltr"><<a href="mailto:nnlinh@sissa.it">nnlinh@sissa.it</a>></span>写道：<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
idoldog wrote:<br>
> Dear PWSCF users,<br>
><br>
> 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.<br>
><br>
> so my question is:<br>
><br>
> 1. what is meaning about the Fermi level given by PWSCF code directly? in the output file, it might look like this:<br>
> ----------------------------------------------------------------------<br>
> the Fermi energy is 12.3654 ev<br>
><br>
> ! total energy = -2320.88829157 Ry<br>
> Harris-Foulkes estimate = -2320.88829157 Ry<br>
> estimated scf accuracy < 7.7E-10 Ry<br>
> ---------------------------------------------------------------------<br>
><br>
The question about Fermi energy is asked by many times, here is one<br>
explanation as example:<br>
<br>
<a href="http://www.democritos.it/pipermail/pw_forum/2009-April/012396.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2009-April/012396.html</a><br>
> 2. i have got a lot of Fermi level with different systems. Can they compare with each other?<br>
Depend on what do you want to obtain. For example, it is interesting if<br>
we consider the change of Ef as impurity's adoption.<br>
<br>
Best regards,<br>
<br>
<br>
Linh<br>
<br>
> Look forward to your reply and ANY SUGGESTION IS APPRECIATED.<br>
><br>
><br>
><br>
> Li Fei<br>
> 2010-04-13<br>
><br>
><br>
> --<br>
><br>
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> 南开大学新催化材料科学研究所<br>
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-----------------------------------------------------<br>
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c/o: SISSA & CNR-INFM Democritos,<br>
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</blockquote></div><br><br clear="all"><br>-- <br>南开大学化学学院材料化学系<br>天津市南开区卫津路94号<br>南开大学理化楼<br><a href="mailto:Email%3Alifei.job@gmail.com">Email:lifei.job@gmail.com</a><br>