Hi, All:
According to the link:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html
It seems that it's impossible to realize atomic position relaxation with full
relaxation functional. Then, does it mean that the forces obtained with MSR1a
are all wrong? I'm also
Forces for full hybrid functionals are wrong. The same when SOC is
included whatever is the functional used (LDA, GGA, LDA+U, etc.).
However, for on-site eece hybrids (without SOC), forces are ok.
Onn, 31 Jan 2016, Hu, Wenhao wrote:
Hi, All:
According to the link:
As a clarification, this means that neither MSR1a nor PORT will work
correctly with full hybrids or SOC.
What could be done is to incorporate a code such as PRAXIS (e.g.
https://people.sc.fsu.edu/~jburkardt/f_src/praxis/praxis.html) into PORT do
do a derivative-free optimization. If anyone is
lt;wenhao...@uiowa.edu>
Enviado: domingo, 31 de enero de 2016 01:30 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] A basic question about full hybrid functional calculation
Hi, All:
According to the link:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html
One thing is the relaxation and another is a calculation of electronic
properties; the better the functional the better the results.
Pablo
Thank you all for the suggestions. I was considering doing a full hybrid
functional calculation. Since the
Thank you all for the suggestions. I was considering doing a full hybrid
functional calculation. Since the corresponding structure optimization is not
implemented so far, I may postpone it until I have extra node to try it.
BTW, as Pablo mentioned in his post, a unrelaxed structure can give a
6 matches
Mail list logo
