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I want to incorporate the temperature effect on elastic constant (EC) of a system using VASP. Standard DFT calculation with IBRION = 5 or 6 with ISIF = 3 tags can generate elastic constant at 0...
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Hello all, I am doing a phonon calculation for a phase using a 2x2x1 supercell (after geometry optimization of the structure). I am getting an error when computing the DOS and band...
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Hello all, How can we decide the parameters like (which planes are to be removed or added, what is the cluster radius and energy) etc? How can we control the number of atoms present in my nano...
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