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 >> ------------------------------ >> > >
