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The errro of E_g for Si is so big betweeen the computational and experimental results.

From: Hongyi Zhao <hongyi.zhao@gmail.com>
To: forum@abinit.org
Subject: The errro of E_g for Si is so big betweeen the computational and experimental results.
Date: Sun, 15 Apr 2007 16:50:21 +0800
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Dear Abinit Users,

Now, as a test, I use the following input file *si.in* I posted here in the
attachment to computate the band structure of Crystalline silicon.
After the computation is complete, the band structure of the second
dataset in the *si.out* is plotted by the python script
*AbinitBandStructureMaker.py*, but I find that the value of E_g is about
0.45702eV, which is smaller then the experimental value, that is, 1.12eV
under the room temperature and atmospheric pressure.

For your information, I posted here all the files I used to fulfill
this computation except the *14si.pspnc*, which can be obtained from
the abinit's homepage.

Thanks in advance.
---
Hongyi Zhao
GnuPG DSA: 0xD108493B

Attachment: band-structure.tar.gz
Description: Binary data

The errro of E_g for Si is so big betweeen the computational and experimental results., Hongyi Zhao, 04/15/2007
- AtomPaw, Pascal Rausch, 04/16/2007
  - Atompaw generated Ge error: Sphere grid data are inconsistent (rcut/=r(imax)), Pascal Rausch, 04/16/2007
    - Re: [abinit-forum] Atompaw generated Ge error: Sphere grid data are inconsistent (rcut/=r(imax)), Natalie Holzwarth, 04/17/2007
  - Re: [abinit-forum] AtomPaw, Guillaume Dumont, 04/16/2007
- <Possible follow-up(s)>
- Re: The errro of E_g for Si is so big betweeen the computational and experimental results., paul . boulanger, 04/15/2007