Nichols: Siesta 1.3 calculates all eigenvectors but next version will calculate only the occupied ones, since this is considerably faster, specially with large basis sets (dzp). To my knowledge, there is no switch to print the occupancies. Jose
Nichols A. Romero wrote:
Hi, I have an algorithmic question about SIESTA. Does SIESTA calculate the eigenfunctions of only the occupied states? Or does it calculate the eigenfunction for every state whose eigenenergy is printed out (which would include unoccupied states)? Is there a Switch to tell SIESTA to print out the occupancies? Thank you, -- Nichols A. Romero 4-133 ESB, MC 704 508 East Michigan Avenue 1110 West Green Street Apartment 12 Urbana, IL 61801-3080 Urbana, IL 61801-5176 (217) 333-6108 (217) 417-5210
