Running a DFT calculation in VASP

Automated k-point convergence test • EV generation script is called for different k-point grids – 4x4x4, 8x8x8 and 11x11x11 • At each fixed volume static calculation is done • Total cpu time for these grids is recorded • From 4x4x4 grid to 11x11x11 grid the time taken quadruples • Energy difference is – From 4x4x4 to 8x8x8 ~50 meV

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