Re: [SIESTA-L] Fwd: Transiesta error in electrode size

Dear Nick, That's an impressive paper. I really enjoy it. Bests, Anita On 5 December 2016 at 11:52, Nick Papior wrote: > The new transiesta version introduces many more checks regarding the setup > of the transiesta calculation. Indeed if the latest transiesta

Re: [SIESTA-L] Fwd: Transiesta error in electrode size

Dear Dr. Nick Papior Thanks for your effective help. Wish you all the bests, Anita On 5 December 2016 at 11:52, Nick Papior wrote: > The new transiesta version introduces many more checks regarding the setup > of the transiesta calculation. Indeed if the latest

Re: [SIESTA-L] Transmission Coefficients

Hi, You have attached the transmission spectrum (not the transmission eigenvalues). Most likely you should first try and get the correct electronic structure in your electrodes. You do not use any k-points? Why? Is the gamma point enough? Also, when experiencing these problems you should

Re: [SIESTA-L] Fwd: Transiesta error in electrode size

Please read my previous mail. 1) you see this error because your electrode is too short in the semi-infinite direction (transport direction) 2) transiesta versions prior to 4.0 did not check this and actually allowed calculations with too short electrodes (this is why you don't see the error