/categories/physics/Recent content in Physics on Ritwik DasHugo -- gohugo.ioen-usWed, 15 Feb 2023 00:00:00 +0000/2023/02/15/physics/vca/Wed, 15 Feb 2023 00:00:00 +0000/2023/02/15/physics/vca/Virtual crystal approximation (VCA) A. Pseudo-Potential Mixinxg Suppose we want to calculate an alloy, for example, $InSb_{x}As_{1-x}$. We can generate a mixed pseudopotential of $Sb$ and $As$ in the following way: $Sb_x + As_{1-x}$ norm-conserving pseudo-potential (ONCV case), follow the below instruction. Keep ready the original pseudopotentials of $Sb$ and $As$. mkdir mixed-pseudo cd mixed-pseudo git clone https://github.com/pipidog/ONCVPSP.git cd ONCVPSP/sg15 [Optional] For the first time, go to the Quantum Espresso parent (installation) directory and execute