Setting for trigonal (P-3m1, 164) for elastic constant calculation
Posted: Wed Nov 17, 2010 1:52 pm
Hi All,
I am a new VASP user. I am trying to do elastic constant calculation using stress-strain calculated by vasp4.6. After straining the relaxed cell with (100000), I am getting C14=0 (all the forces for different strain magnitudes are zero), but the C15 is non-zero, with a value close to what I expected. We know for 3m class, C14 is not zero, but C15 is zero. Is my problem caused by the crystallographic setting I am using?
Thanks for your help. -BBL
I am a new VASP user. I am trying to do elastic constant calculation using stress-strain calculated by vasp4.6. After straining the relaxed cell with (100000), I am getting C14=0 (all the forces for different strain magnitudes are zero), but the C15 is non-zero, with a value close to what I expected. We know for 3m class, C14 is not zero, but C15 is zero. Is my problem caused by the crystallographic setting I am using?
Thanks for your help. -BBL