MSDGW NXI: Difference between revisions
(Created page with "{{TAGDEF|MSDGW_NXI|[integer]|2}} Description: Number of pseudo orbitals per compressed energy of mixed stochastic-deterministic compression algorithm.{{cite|altman:prl:2024}} ---- {{TAG|MSDGW_NXI}} sets the number of stochastic orbitals per energy in the unprotected space beyond band {{TAG|MSDGW_NP}}. This tag is set in combination with {{TAG|MSDGW_F}}, the constant energy ratio <math>F</math> of the compression algorithm. If a positive value of {{TAG|MSDGW_F}} is found...") |
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Revision as of 12:36, 18 February 2025
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 [math]\displaystyle{ F }[/math] 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 [math]\displaystyle{ \Delta E_i }[/math] and replaced by their average energy [math]\displaystyle{ E_i }[/math], such that [math]\displaystyle{ F=\Delta E_i/E_i }[/math]. 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.