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Band Structure calculation of PAW

From: Yong Liu <occupierliu@yahoo.com.cn>
To: forum@abinit.org
Subject: Band Structure calculation of PAW
Date: Sun, 26 Nov 2006 18:58:56 +0800 (CST)
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Dear abinitors:
         I've done some band structure calculations of tetragonal PbTiO3 using PAW potential which is generated by Vanderbilt's USPP package with its defualt AE and GEN files. The unexpected result, which is different from using extended norm-conserving potential downloaded from abinit website, was obtained, especially in the vicinity of the conductive band edge contributed by the Ti 3d orbits.
        Since the limitation of the maximum size of this forum, only the input and output files are attached and the potential files can be sent directly to your email box. The version of the abinit is 4.6.5.
        I just wonder whether I forgot something in the calculation or the PAW can't give the ideal band structure with abinit 4.6.5.
        Thanks in advance.

Sincerely.
Yong Liu

雅虎免费邮箱-3.5G容量，20M附件

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Band Structure calculation of PAW, Yong Liu, 11/26/2006