MSDGW NXI: Difference between revisions
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Description: Number of pseudo orbitals per compressed energy of mixed stochastic-deterministic compression algorithm.{{cite|altman:prl:2024}} | Description: Number of pseudo orbitals per compressed energy of mixed stochastic-deterministic compression algorithm.{{cite|altman:prl:2024}} | ||
{{Available|6.6.0}} | |||
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{{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, energies beyond the protected space defined by {{TAG|MSDGW_NP}} are subdivided into energy bins of width <math>\Delta E_i</math> and replaced by their average energy <math>E_i</math>, such that <math>F=\Delta E_i/E_i</math>. The original orbitals are replaced by {{TAG|MSDGW_NXI}} randomly linear combined orbitals. Larger values of {{TAG|MSDGW_NXI}} decrease the compression level and improve accuracy of results. The same holds true for smaller values of {{TAG|MSDGW_F}}. | {{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, energies beyond the protected space defined by {{TAG|MSDGW_NP}} are subdivided into energy bins of width <math>\Delta E_i</math> and replaced by their average energy <math>E_i</math>, such that <math>F=\Delta E_i/E_i</math>. The original orbitals are replaced by {{TAG|MSDGW_NXI}} randomly linear combined orbitals. Larger values of {{TAG|MSDGW_NXI}} decrease the compression level and improve accuracy of results. The same holds true for smaller values of {{TAG|MSDGW_F}}. | ||
==Use cases== | ==Use cases== | ||
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[[Category:INCAR]][[Category:GW]][[Category:Constrained-random-phase_approximation]] | |||
Latest revision as of 09:00, 29 January 2026
MSDGW_NXI = [integer]
Default: MSDGW_NXI = 2
Description: Number of pseudo orbitals per compressed energy of mixed stochastic-deterministic compression algorithm.[1]
| Mind: Available as of VASP 6.6.0 |
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.
Use cases
The pseudo-random phases used to construct the stochastic orbitals are generated from the seed MSDGW_SEED.