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Energy cut off and FFT mesh - VASP Wiki

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In general, the energy-cut-off must be chosen according to the pseudopotential. All POTCAR files contain a default energy cut off. Use this energy cut-off, but please also perform some bulk calculations with different energy cut-off to find out whether the recommended setting is correct. The cut-off which is specified in the POTCAR file will usually result in an error in the cohesive energy which is less than 10 meV. You should be aware of the difference between absolute and relative convergence. The absolute convergence with respect to the energy cut off ENCUT is the convergence speed of the total energy, whereas relative convergence is the convergence speed of energy differences between different phases (e.g. energy of fcc minus energy of bcc structure). Energy differences converge much faster than the total energy. This is especially true if both situations are rather similar (e.g. hcp - fcc). In this case the error due to the finite cut-off is 'transferable' from one situation to t

Energy cutoff and FFT meshes - VASP Wiki Jump to content Requests for technical support from the VASP team should be posted in the VASP Forum . From VASP Wiki (Redirected from Energy cut off and FFT mesh ) The plane-wave expansion of the Kohn-Sham (KS) orbitals are associated to a mesh to perform FFTs from real space coordinates $\mathbf{r}$ to reciprocal coordinates $\mathbf{G}$ and vice versa. These have a very large impact on the accuracy of any ab-initio calculation particularly including basic electronic minimization calculations . The so-called FFT mesh and thus basis-set truncation is a

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