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Table of Contents
The AFLOW standard for high-throughput materials science calculations
1 Introduction
2 AFLOW calculation types
3 The AFLOW standard parameter set
3.1 k-point sampling
3.2 Potentials and basis set
3.3 Fourier transform meshes
3.4 DFT+U corrections
3.5 Spin polarization
3.6 Calculation methods and convergence criteria
3.6.1 Electronic degrees of freedom
3.6.2 Ionic degrees of freedom and lattice vectors
3.7 Output options
4 Conclusion
Acknowledgments
Appendix A Supplementary material
References