Hi, Say that one was able to make everything identical (pseudpotential, local potential, k-poins, T_el, SCF tol, etc.)
Is it possible to directly compare the total energies between SIESTA & PW code (e.g. ABINIT)? What should be used as a reference energy? Would binding energies between the two codes agree by including the BSSE? -- Nichols A. Romero, Ph.D. 1613 Denise Dr. Apt. D Forest Hill, MD 21050 443-567-8328 (C) 410-306-0709 (O)
