[SIESTA-L] Wavefunctions

Dear Siesta users and developers, I am looking to write a small program that will reconstruct the total wavefunctions calculated by SIESTA. My aim is the code to work with every system and calculation that can be done with SIESTA. I've been through the relevant literature about atomic orbitals an

Re: [SIESTA-L] Wavefunctions

Dear Nilolaos, The numerical atomic orbitals can be found in the ORB* files which siesta produces in the directory where it is run. The radial part of the orbitals (phi (r)) are stored as r, phi(r)/r**l where l is the quantum number of each one. The ORB* files are named following this procedu

Re: [SIESTA-L] Wavefunctions

fully this would help you. Andrey -Original Message- From: Nikolaos Beglitis Sent: Mar 7, 2007 11:24 AM To: SIESTA-L@listserv.uam.es Subject: [SIESTA-L] Wavefunctions Dear Siesta users and developers,I am looking to write a small program that will reconstructthe total wavefunctions cal