How to compute the elastic moduli?
Posted: Mon Jan 11, 2010 1:38 pm
I want to do some computation of the CNT's elastic moduli .And I don't know how to set the parameters in INCAR .
I use
IBRION =6
ISIF =3
NFREE =4
And I don't know whether the parameter is ok or not .Can you give some suggestions on it ?
I use
IBRION =6
ISIF =3
NFREE =4
And I don't know whether the parameter is ok or not .Can you give some suggestions on it ?