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
