VASP ENCUT periodic table

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Periodic table of recommended potential and default cutoff energy (ENMAX) for VASP calculation

To achieve reliable and consistent results in density function theory (DFT) calculations, control variables must be used consistently, as experimental scientists do. Several key factors play a crucial role in achieving this consistency, including the size of the unit cell, reciprocal space sampling, choice of functional, and energy cutoff (ENCUT).

In Vienna Ab initio Simulation Package (VASP), appropriate default cutoff energy values are provided for each pseudopotential. VASP automatically selects the highest cutoff energy among the elements present in the calculation. However, it is common to encounter situations when new elements need to be added. In this case, the energy cutoff may vary, so it is essential to use consistent and appropriate ENCUT values from the beginning.

I noticed there is no full-sized periodic table for recommended potential, and cutoff energy. So, I made a periodic table to select suitable PAW potential (POTCAR) and ENCUT for VASP calculation.[1]

Fig. Periodic table for choice VASP POTCAR and ENCUT

Reference

[1] VASP wiki

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