hi roberto,
I think that you may replace Et(1) by E(64)/64. perhaps the
other users can correct me, if I am making a mistake...
best regards,
pablo
----- Original Message -----
From: Roberto Veiga
To: SIESTA-L@listserv.uam.es
Sent: Friday, August 01, 2008 10:08 AM
Subject: [SIESTA-L] Vacancy formation energy
Hi, everybody:
I would like to calculate the formation energy for a single vacancy in
bcc-iron (64-atoms supercell). The more obvious way (at least it is what I
think) is to use the following equation:
Ef=Et(64)-Et(63)-Et(1), where Et(1) is the total energy of the 1-atom unit
cell.
Is it OK? Is it completely wrong?
Roberto Veiga
PhD student
INSA-Lyon
__________ NOD32 3303 (20080728) Information __________
This message was checked by NOD32 antivirus system.
http://www.eset.com
