First-principles calculation of the photothreshold of a β-GaS layered crystal

Jahangirli, Z. A.; Gashimzade, F. M.; Guseinova, D. A.; Mekhtiev, B. G.; Mustafaev, N. B.

doi:10.1134/s1063783416090134

Cited by 4 publications

(1 citation statement)

References 11 publications

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“…It has been thought for years that no convergence plane wave cut-off is needed because it is determined by the elemental cut-off during PP generation. However, several recent studies showed [17][18][19][20][21][22][23][24] very high (up to 1400 eV [17][18][19][20][21][22][23][24]) plane wave-cutoff and very high k-points grid densities are needed for some materials for accurately predicting their elastic constants [24][25][26], phonons [12] and magnetic properties [27]. Some important previous works in elaborating the effects of convergence were done by Milman et al [28] and by Payne et al [29].…”

Section: Introductionmentioning

confidence: 99%

Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations

Choudhary

Tavazza

2019

Computational Materials Science

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In this work, we developed an automatic convergence procedure for k-points and plane wave cutoff in density functional (DFT) calculations and applied it to more than 30000 materials. The computational framework for automatic convergence can take a user-defined input as a convergence criterion. For k-points, we converged energy per cell (EPC) to 0.001 eV/cell tolerance and compared the results with those obtained using an energy per atom (EPA) convergence criteria of 0.001 eV/atom. From the analysis of our results, we could relate k-point density and plane wave cut-off to material parameters such as density, the slope of bands, number of band-crossings, the maximum plane-wave cut-off used in pseudopotential generation, crystal systems, and the number of unique species in materials. We also identified some material species that would require more careful convergence than others. Moreover, we statistically investigated the dependence of kpoints and cutoff on exchange-correlation functionals. We utilized all this data to train machine learning models to predict the k-point line density and plane-wave cut-off for generalized materials. This would provide users with a good starting point towards converged DFT calculations. The code used, and the converged data are available on the following websites: https://jarvis.nist.gov/, and https://github.com/usnistgov/jarvis .

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