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
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
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
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