Thanks for replying I haven't seen this before. but I checked the input file(.fdf), it is just same as mine.
-- 2014-12-18 5:19 GMT+08:00 Mehmet Topsakal <[email protected]>: > > 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..... >> >> >> >> >> > > -- > Mehmet Topsakal > Chemical Engineering and Materials Science, > University of Minnesota, Postdoctoral Associate, > www.researchgate.net/profile/Mehmet_Topsakal >
