Dear Evan,
I would consult literature for that matter. It is very difficult and
counterproductive to discuss this in an online forum.
Mostafa
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，Mostafa Youssef <myous...@mit.edu> 写道:-原始邮件-
发件人: Mostafa Youssef <myous...@mit.edu>
发送时间: 2016年5月27日 星期五
收件人: "pw_forum@pwscf.org" <pw_forum@pwscf.org>
主题: Re: [Pw_forum] Band gap value through charged supercell calculation
Correction:
I-A= E
Correction:
I-A= E(N+1)+E(N-1)-2E(N)
Mostafa
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Dear Evan and Layla,
E(N+x) where x is a real number can be calculated using tot_charge:
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6396048
The ionization potential is not well-defined in bulk as Layla described but the
difference I-A is well-defined for bulk.
@mit.edu>
> *发送时间:* 2016年5月26日 星期四
> *收件人:* "pw_forum@pwscf.org" <pw_forum@pwscf.org>
> *主题:* Re: [Pw_forum] Band gap value through charged supercell calculation
>
>
> Dear Perevalov,
>
>
> The K-S gap in left panel of Fig.2 in the paper is not wh
w_forum@pwscf.org" <pw_forum@pwscf.org>
主题: Re: [Pw_forum] Band gap value through charged supercell calculation
Dear Perevalov,
The K-S gap in left panel of Fig.2 in the paper is not what you get directly
from the occupations of the neutral cell. What is shown in the figure is
calculated u
Dear Perevalov,
The K-S gap in left panel of Fig.2 in the paper is not what you get directly
from the occupations of the neutral cell. What is shown in the figure is
calculated using equation 13 which uses eigenvalues from the neutral cell and
occupations from charged cell. This way there
Dear QE users,
I deal with band gap calculations for dielectrics (currently with monoclinic
ZrO2).
The Eg value, obtained as the difference between ionization potential and
electron affinity (I-A), is depends on the supercell size as a decreasing (like
hyperbole) function. The Eg, obtained as
