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Materials Project
Materials Project
1:04 AM
Materials Project - Materials Science Community…: How to get INCAR setting for elastic property calculations
posted on August 09, 2022 by mathsphy

Hi, I am trying to reproduce the elastic properties of some entries in Materials Project. Could you please let me know how to obtain the corresponding INCAR setting? 1 post - 1 participant Read full topic

 
 
14 hours later…
Materials Project
Materials Project
2:53 PM
Materials Project - Materials Science Community…: Apparently wrong (permuted) rutile TiO2 elastic constants in new web site
posted on August 09, 2022 by noam.bernstein

The elastic constants listed in the new web site for rutile TiO2 mp-2657: TiO2 (Tetragonal, P4_2/mnm, 136) show c11 != c22 == c33. This is weird, because normally I’d expect the zz components of a tetragonal structure to be the different one, and indeed the lattice constants have a == b != c. Am I correct that this is weird, perhaps wrong? I wasn’t sure where to open a PR, since I…

 

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