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 ?
How to compute the elastic moduli?
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VASP001
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How to compute the elastic moduli?
Last edited by VASP001 on Mon Jan 11, 2010 1:38 pm, edited 1 time in total.
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admin
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How to compute the elastic moduli?
ISIF=3 is not appropriate for systems containing vacuum
IBRION=6 is not supportted in vasp.4.6
[ Edited Fri Feb 05 2010, 04:32PM ]
IBRION=6 is not supportted in vasp.4.6
[ Edited Fri Feb 05 2010, 04:32PM ]
Last edited by admin on Fri Feb 05, 2010 3:28 pm, edited 1 time in total.