Have you seen these ? https://www.mail-archive.com/siesta-l%40uam.es/msg01041.html http://139.179.64.2/mt2/transiesta/agnr8-transiesta/ http://139.179.64.2/mt2/transiesta/agnr8-transiesta/README.txt http://139.179.64.2/mt2/transiesta/agnr8-transiesta/Phys._Rev._B_81_205437_(2010).pdf
On Tue, Dec 16, 2014 at 10:23 PM, joyce79928cc . <[email protected]> wrote: > > 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]> > > > -- Mehmet Topsakal Chemical Engineering and Materials Science, University of Minnesota, Postdoctoral Associate, www.researchgate.net/profile/Mehmet_Topsakal
