Elastic properties
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sharma
- Newbie
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- Joined: Wed Jul 28, 2010 8:30 am
Elastic properties
Is is possible to calculate the elastic properties in VASP 4.6 version? If Possible, what are the INCAR tags should set and how c an we get the c11,c12 and C44? Please give me the out file name and the line ............... Also can we calculate the temperature dependence? Please give me the details where i can find these values in OUTCAR........
Last edited by sharma on Fri Jan 21, 2011 7:20 am, edited 1 time in total.
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forsdan
- Sr. Member
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- Location: Gothenburg, Sweden
Elastic properties
There is no "automatic" way of calculating the elastic constants in VASP 4.6, so you will have to resort the the standard way of making the strain distortions yourself (i.e. change the POSCAR file accordingly) and then derive the elastic constants from either the stress-strain or the energy-volume relations.
Cheers
/Dan
Cheers
/Dan
Last edited by forsdan on Sun Jan 23, 2011 7:21 pm, edited 1 time in total.