[Pw_forum] Alignment Procedure of Energy level in Different Systems

[Ngoc Linh Nguyen]

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
> 地址：天津市南开区卫津路９４号南开大学天南大联合研究大厦Ａ座７０１室（300071)
> 声 明：本电子邮件及其附件是发送至特定收件人的。如果您不是特定收件人，请立即通知发件人，并在计算机系统内删除该邮件及其附件，不得进行任何形式的披露、复制、分发。
> _______________________________________________
> 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"