I am using MedeA VASP for DFT calculations but do not have the MT module, which helps generate distorted structures for stiffness tensor calculations. Could anyone suggest GNU software or provide a tutorial for manually generating distorted structures to calculate mechanical properties?
Heey Santhy Kathirvel
Just to see if I got you right, you're looking for ways to relate stress to strain in a material to characterize mechanical properties like rigidity or flexibility?
Is this something like what you want?
Best,
Gabriel Vinicius
I like to predict the mechanical properties like bulk modulus, young's modulus and shear modulus using Density functional theory
Got it. You can apply strain by manually modifying the lattice vectors 'a' and 'b' by a certain percentage, say 1%. Then, you can automate the rest by writing a script to relax the 'c' lattice vector (similar to what's done in the Fcc Si example*) and find the optimal 'c' for your modified 'a' and 'b' lattice vectors. After determining the optimal 'c' for the strained structure, you can proceed to the next steps to calculate the desired properties.
* https://www.vasp.at/wiki/index.php/Fcc_Si
Best,
Gabriel Vinicius
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