Dear Prof. Papio, When using the CG style minimization on a structure in SIESTA, the cell vectors which are initially aligned at 90 degrees to one another experience slight variations. Is there a way to restrain this variation and ensure that the lattice vectors remain perpendicular to one another at the end of the relaxation?
I am working on Si nanowires, and always keep a 15A vacuum in the non-periodic directions. My final requirement is to use the SIESTA calculation with BoltzTraP2, but that package fails if the k-grid is not built on lattice vectors which are not perpendicular to one another (an issue that I am working on to correct if possible). Thank you -- Best regards Pasan Henadeera
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
