Dear Siesta users, I'm currently working on relaxation calculations for a molecular junction ( Please see figures 8, 9 and 11 of the article " https://urldefense.com/v3/__https://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.165401__;!!D9dNQwwGXtA!RFzNsWVuURE6G4-aGPFeW3zMgHQ3Z4TxT8NGrC3ykKZ--sjsFh9sW3AoLlw8v4Zgpm0D4ZLsx6he-K4CsA$ .")
For relaxation calculations of a molecular junction, which includes a scattering region and electrodes, is it possible to keep the atomic positions of the electrode region fixed, only allowing for changes in the atomic positions of the scattering region? Best regards, Zahra Sartipi
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
