Dear: I have learned about how to use Siesta/Transiesta for half of the year. I want to do some calculation with these, but, first of all, I need to check that I have totally understand how to use Siesta/Transiesta with their parameter. So, I tried to repeat the calculation of the article 'Density functional method for nonequilibrium electron transport' which is published by the Siesta/Transiesta team and want to get the same result to prove that I know how to use Siesta/Transiesta. But, half year have passed and I still can't repeat the result of the article.
I think I have tried my best to use the parameter according to the information that gave in the article. for example: 'use only the -point in the transverse (surface) directions.' --> so I used kpoint 1 1 1 0.0 0.0 0.5 'single-ζ'--> basis set The range of interaction between orbitals is limited by the radii of the atomic orbitals to 5.8°A, corresponding to the 4th nearest neighbor in the bulk gold crystal or a range of three consecutive layers in the [111] direction.--> PAO.energyshift = 0.04~0.05 which get the range of 3p orbital 6.08 & 5.933 A respectly (when I increase the PAO.energyshift to 0.06 and get the range of 3p orbital to 5.78 A, but the distance between electrode atoms are not correct (2.81 A) as the figure in the article shows (2.89A). and PAO.energyshift = 0.04 can get the electrode distance 2.89A) and I tried to got the same structure include distance between atoms with the article.( figure attached) but when I use Transiesta and want to get the force on chain under zero bias, the forces are just not correct (force on 1,3 atoms are too large) The result of the Siesta and Transiesta under 0 bias should be the same, but I always got the different result. (files attached have my siesta and transiesta fdf file) can anyone help me solve my problem? please..... -- Best Regards 邱芳瑜 Chiu Fang Yu 國立成功大學 材料科學與工程學系碩二 MOBILE：0930287221(中華) GMAIL：[email protected] <[email protected]>
siesta_calculation.fdf
Description: application/vnd.fdf
Transiesta_calculation.fdf
Description: application/vnd.fdf
