MSDGW NXI

MSDGW_NXI = [integer]
Default: MSDGW_NXI = 2

Description: Number of pseudo orbitals per compressed energy of mixed stochastic-deterministic compression algorithm.^[1]

MSDGW_NXI sets the number of stochastic orbitals per energy in the unprotected space beyond band MSDGW_NP. This tag is set in combination with MSDGW_F, the constant energy ratio $F$ of the compression algorithm. If a positive value of MSDGW_F is found, energies beyond the protected space defined by MSDGW_NP are subdivided into energy bins of width $\Delta E_i$ and replaced by their average energy $E_i$ , such that $F=\Delta E_i/E_i$ . The original orbitals are replaced by MSDGW_NXI randomly linear combined orbitals. Larger values of MSDGW_NXI decrease the compression level and improve accuracy of results. The same holds true for smaller values of MSDGW_F.

Mind: Avaliable as of VASP version > 6.5.0.

References

↑ Altman, A. R. and Kundu, S. and da Jornada, F. H., Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations, Phys. Rev. Lett. 132, 086401 (2024).

[altman:prl:2024-1] Altman, A. R. and Kundu, S. and da Jornada, F. H., Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations, Phys. Rev. Lett. 132, 086401 (2024).

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References