You should not need to redo the Green's function files, they are the same. However, I would do the SCF from scratch, i.e. delete the DM and TSDE files, then run transiesta.
Kind regards Nick 2013/11/5 zgp121 <[email protected]> > Oh, it is a bad news. You mean I should do the calcuation from the > begining? I should recalcuation the Green's function for the electrodes and > do the SCF for the device from a siesta calculation? > > Best regards. > > Guangping Zhang > > 2013-11-05 > ------------------------------ > ------------------------------ > *发件人：*Nick Papior Andersen <[email protected]> > *发送时间：*2013-11-05 11:28 > *主题：*Re: [SIESTA-L] Bias drop in the transiesta is incorrect > *收件人：*"[email protected]"<[email protected]> > *抄送：* > > In principle yes, in practice no. siesta does not recognize the lattice > vector shift as such. > I would restart. > > Kind regards Nick > > > 2013/11/5 zgp121 <[email protected]> > >> Dear Nick, >> >> Thanks for your reply. When I translate the system by a vector, can I >> reuse the converged *TSDE file to inite the SCF or the *TSDE is also >> converged for the translated system. That is, is the *TSDE related to the >> coordinates of the system? >> >> With best regards. >> >> Guangping Zhang >> >> 2013-11-05 >> ------------------------------ >> ------------------------------ >> *发件人：*Nick Papior Andersen <[email protected]> >> *发送时间：*2013-11-04 21:57 >> *主题：*Re: [SIESTA-L] Bias drop in the transiesta is incorrect >> *收件人：*"[email protected]"<[email protected]> >> *抄送：* >> >> Your system must be inside the unitcell in the transport direction. >> This means you must move the atoms to 0,0,0. Then try again. >> The reason is that the potential ramp is placed geometrically in the unit >> cell as though the electrodes starts/ends at z=0, z=c. >> >> Kind regards Nick >> >> >> 2013/11/3 zgp121 <[email protected]> >> >>> Dear transiesta users: >>> >>> When I use the .VT for 1.0V minus the .VT for 0.0V, I should have 0.5 eV >>> for left electrode and -0.5eV for right electrode. But the resluts are very >>> strange for the left electrode as attached. The input files are also >>> attached. In addition, this is a Gamma point calculation due to a large >>> area in the xy plane. >>> >>> Can someone point out what wrong? >>> >>> Thanks. >>> >>> Guangping >>> >>> 2013-11-03 >>> ------------------------------ >>> >> >> >
