Re: [SIESTA-L] Problem on siesta running on cluster

A suggestion here: transiesta usually starts with a standard siesta run, if you’re not restarting from a .TSDE file for instance - this may explain the speedup you get. arthur > On 29 Aug 2016, at 15:52, Yangchuan Li wrote: > > Hi Nick, > > Thank you for your

Re: [SIESTA-L] Inelastica - bond currents

Dear Nick, thanks for your reply, that paper was very insightful. I still have some questions to get more understanding if you hopefully don't mind. So, in the EigenChannels.py subroutine, the bond current for atoms (ij) is calculated via 4 * pi * Im[H_ij * D_ji] where D is the DOS of the

Re: [SIESTA-L] Inelastica - bond currents

Sorry, it is the proxy used. Here: http://dx.doi.org/10.1088/0953-8984/14/11/314 2016-08-29 16:30 GMT+02:00 Luk Keh : > Dear Nick, > > thanks for your instant reply. It seems that I need a login for the link > you provided. Can you provide another mirror or the paper's

Re: [SIESTA-L] Inelastica - bond currents

Dear Nick, thanks for your instant reply. It seems that I need a login for the link you provided. Can you provide another mirror or the paper's title? Thanks alot, Luk 2016-08-29 16:18 GMT+02:00 Nick Papior : > This paper is excellent in explaining the details concerning

Re: [SIESTA-L] Inelastica - bond currents

This paper is excellent in explaining the details concerning bond-currents: http://dx.doi.org.globalproxy.cvt.dk/10.1088/0953-8984/14/11/314 PS. In the next release of siesta, transiesta/tbtrans also enables the calculation of bond-currents. 2016-08-29 16:11 GMT+02:00 Luk Keh

[SIESTA-L] Inelastica - bond currents

Dear users and developers, could somebody tell me which unit the 'bond currents' in the .curr files produced by Inelastica have? Are those in fact transmissions (since they don't vanish without bias, i.e. [f_L - f_R] = 0 => I_mn = 0) or actual currents (in Ampere)? Also I would like to know how