Hello! I got H (Hamiltonian) & S (Overlap) matrices from SIESTA.
But it seems like SEISTA outputs different iterations of these matrices calculations. Does anyone know what are final matrices? Thank you in advance! Sincerely yours, Aleksey Kletsov
Hello! I got H (Hamiltonian) & S (Overlap) matrices from SIESTA.
But it seems like SEISTA outputs different iterations of these matrices calculations. Does anyone know what are final matrices? Thank you in advance! Sincerely yours, Aleksey Kletsov