MSDGW NP: Difference between revisions
(Created page with "{{TAGDEF|MSDGW_NP|[integer]|2*max(NELECT/2+NIONS/2,NELECT*0.6)}} Description: Number of protected bands in mixed stochastic-deterministic compression algorithm.{{cite|altman:prl:2024}} ---- {{TAG|MSDGW_NP}} determines how many bands are protected by the mixed stochastic-deterministic compression of unoccupied bands. Bands beyond {{TAG|MSDGW_NP}} are compressed. This tag is set in combination with {{TAG|MSDGW_F}}, the constant energy ratio <math>F</math> of the compressi...") |
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{{TAG|MSDGW_NP}} determines how many bands are protected by the mixed stochastic-deterministic compression of unoccupied bands. Bands beyond {{TAG|MSDGW_NP}} are compressed. 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, states beyond {{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_NP}} determines how many bands are protected by the mixed stochastic-deterministic compression of unoccupied bands. Bands beyond {{TAG|MSDGW_NP}} are compressed. 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, states beyond {{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.|:}} | ||
== Related tags and articles== | == Related tags and articles== | ||
Latest revision as of 14:13, 25 March 2025
MSDGW_NP = [integer]
Default: MSDGW_NP = 2*max(NELECT/2+NIONS/2,NELECT*0.6)
Description: Number of protected bands in mixed stochastic-deterministic compression algorithm.[1]
MSDGW_NP determines how many bands are protected by the mixed stochastic-deterministic compression of unoccupied bands. Bands beyond MSDGW_NP are compressed. 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, states beyond 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.
Related tags and articles
MSDGW_F, MSDGW_NXI, MSDGW_SEED