MSDGW NXI: Difference between revisions
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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}}. | ||
{{NB| mind | Avaliable as of VASP | {{NB| mind | Avaliable as of VASP.6.5.2.|:}} | ||
==Use cases== | ==Use cases== | ||
Revision as of 14:12, 25 March 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 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 and replaced by their average energy , such that . 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.6.5.2.
Use cases
The pseudo-random phases used to construct the stochastic orbitals are generated from the seed MSDGW_SEED.