Dear all, I would like to understand better where is the precision leak in the calculation of Hamiltonian matrix (H) and Density matrix (Dscf) in siesta. I am using the test run of iron, included in the directory siesta/Tests/fe. The bcc symmetry of iron would automatically rule out matrix elements of the full real-space hamiltonian between different on-site real-type d-orbitals. This happens down to the 4th decimal, but I think this is a very bad performance in terms of precision. What do you think is the matter here??
Giovanni -- Giovanni Borghi --------------------------------------------------------------------- PhD Student Scuola Internazionale Superiore di Studi Avanzati, via Bonomea, 265 34136 Trieste ITALY --------------------------------------------------------------------- ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
