Dear yoshi, I can not understand OccupationFunction MP and FD,this option is not in the manual,is it useful to use it in the transiesta *.fdf input? Bye the way I have a Au(111) electrode-3*3*4. It is not enought? Thanks ! 2010-05-09
Guangping Zhang 发件人: yo...@df.ufscar.br 发送时间: 2010-05-09 21:42 主 题: Re: [SIESTA-L] why transiesta can not get convergence 收件人: siesta-l@uam.es About this problem, You can include more electrode structures in scattering region. This should increase the convergence. There are two way to perform scf: OccupationFunction MP or the default OccupationFunction FD if you use the MP, you can use high temperatures, like 600-700. But beware about the temperature at FD option. regards. > If you are using DZP, you may need to increase the tempereture to 600-700 > K. > SZP usually converges at 300K. > > > > On Sun, May 9, 2010 at 1:28 PM, Kemal Bagci <vmkba...@gmail.com> wrote: > >> Hello everyone, >> >> I have encountered the same problem. My convergence numbers were much >> worse >> though. >> >> I believed that the problem had to do with reading the .TSHS file >> obtained >> from the electrode run, but I think it is deeper then that. >> >> If anyone had encountered a similar problem, let's exchange information. >> I >> can also send the output file I have for the failed run. >> >> Cheers, >> >> Kemal >> > >
