energy-cut-off

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Collection of useful bash and python scripts for preparing calculations with VASP

dft vasp convergence k-space energy-cut-off

GUI for automatic creation of POTCAR for POSCAR and calculations energy cut-off (Ecut) and k-space sampling convergence in VASP.

gui vasp convergence poscar automatically k-space geometry-optimization ecut kpoints streamlit incar energy-cut-off k-sampling potcar oszicar

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