Elastic constants of Cr

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Elastic constants of Cr

Post by lochavee » Fri Feb 26, 2021 1:03 pm

Hello everyone.

I followed the tutorial about elastic constants and I wanted to see if I could successfully apply that to another element e.g. Cr. I've made convergence studies (ecut,kpoints) and plotted the corresponding band diagram (which is in very good accordance with what can be found on materials project https://materialsproject.org/materials/mp-90/)

However, when I try to compute the elastic constants, using the converged values obtained during my previous runs (that you can find in Cerla.in attached), the results I obtain are completely off ! Indeed, as you can see in the output file attached, I have C_11= GPa, C_12= GPa, C_13= GPa and C_44= GPa while the correct values are C_11=499 GPa, C_12=139 GPa, C_13=139 and C_14=102 GPa (Cfr. materials project). For your information, I used a NC SR pseudopotential (PBE) found on pseudo dojo (http://www.pseudo-dojo.org/) to be consistent with my input file (ixc 11)

How can I solve this issue ?

Thanks for your help !
Input file
(3.27 KiB) Downloaded 25 times
Output file
(617.14 KiB) Downloaded 20 times

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Re: Elastic constants of Cr

Post by mmazdz » Thu Mar 04, 2021 6:52 pm

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