Hi! Xianlong,
For your question, I think it is dependent on both the simulated
temperature and the band gap.
In principle, if the partially occupied states are significantly increased
at a specific temperature, i.e, the system is already significantly "metallic",
the O-N method may become more fragile and doesn't work well.
Anyway, you should do some tests to check whether it works well on your
systems.
Good luck!
S.F.Li
-----Original Message-----
From: XLwang [mailto:[email protected]]
Sent: Sat 1/22/2011 6:45 AM
To: siesta-l
Subject: [SIESTA-L] Help for Order-N method of MD simulation
Dear siesta uses:
Recently, I want to do some molecular dynamic simulations at finite
temperature for large systems containing about 600 atoms. As the
system is huge one, Order-N method is a good choice. I do not have
experience about Order-N calculations and need helpfrom you.
I have two questions as list following:
I.:Can I use Order-N method to do finite-temperature(for example 3500K)
molecular dynamic calculations?
II:The Order-N method just can be used for the system with large band gap.
Does there some criterion existing for the value of band gap?
In other words, How can I determine where the band gap is enough or
not for the Order-N method?
Thanks very much!
Best wishes
Yours: Wang
