Hi users,
how to calculate elastic constants c11, c22 and c44 of material using vasp 4.6 . As I know that vasp guide with the link
http://cms.mpi.univie.ac.at/vasp/vasp/node115.html
says it all but I could not calculate it.
Thanks
elastic constants c11, c22 and c44
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mann
elastic constants c11, c22 and c44
Last edited by mann on Mon Apr 16, 2007 5:48 am, edited 1 time in total.
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forsdan
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elastic constants c11, c22 and c44
Dear mann,
According to page you'll need IBRION = 6, ISIF >= 3 in order to calculate the elastic constants, but at the top of the page it says that IBRION = 6 is only supported starting from VASP 5.1, so this feature is not implemented in your version.
Instead, one suggestion for example is to use the approach described by M. J. Mehl, J. E. Osburn, D. A. Papaconstantopoulos, and B. M. Klein in Phys. Rev. B Vol 41 p10311. At least this is what I'm using to calculate the elastic constants (the different strain matrices that is). But maybe someone else use a different method?
Best regards
/Dan Fors
<span class='smallblacktext'>[ Edited Mon Apr 16 2007, 08:12AM ]</span>
According to page you'll need IBRION = 6, ISIF >= 3 in order to calculate the elastic constants, but at the top of the page it says that IBRION = 6 is only supported starting from VASP 5.1, so this feature is not implemented in your version.
Instead, one suggestion for example is to use the approach described by M. J. Mehl, J. E. Osburn, D. A. Papaconstantopoulos, and B. M. Klein in Phys. Rev. B Vol 41 p10311. At least this is what I'm using to calculate the elastic constants (the different strain matrices that is). But maybe someone else use a different method?
Best regards
/Dan Fors
<span class='smallblacktext'>[ Edited Mon Apr 16 2007, 08:12AM ]</span>
Last edited by forsdan on Mon Apr 16, 2007 6:05 am, edited 1 time in total.