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- From: "张�s" <zhangting1980323@gmail.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] problem
- Date: Tue, 16 Oct 2007 12:57:56 +0800
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Hi
If my understanding is correct, your question is how to set number of valence electrons in a calculation? It depends on your pseudopotentail. How many electrons in your PSP? For example, in a NC-PSP describing C atom, the number of valence electrons is 4, while C has 6 electrons in total. So make sure first how many valence electrons in your PSP. Then, add them all for 80 atoms, and if spin off, divide by 2, that's your number of valence bands. For a calculation, you should set some additional empty bands.
Regards
Zhang Ting
Peking Univ.
Oct, 16th 2007
2007/10/15, m_mousavi1980@yahoo.com <m_mousavi1980@yahoo.com>:
Dear abinit users,
Thanks a lot for your attentions. I want to calculate, number of electrons in valence band for In2O3 with 80 atoms in unit cell. How can I calculate, the number of electrons in valence band for In2O3?
Thank you for any suggestion in advanced.
- problem, m_mousavi1980, 10/07/2007
- Re: [abinit-forum] problem, Anglade Pierre-Matthieu, 10/08/2007
- <Possible follow-up(s)>
- problem, m_mousavi1980, 10/15/2007
- Re: [abinit-forum] problem, Hua Bao, 10/15/2007
- Re: [abinit-forum] problem, 张�s, 10/16/2007
- Re: [abinit-forum] problem, Xavier Gonze, 10/17/2007
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