NELMGW: Difference between revisions
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{{TAGDEF|NELMGW|[integer]|1}} | {{TAGDEF|NELMGW|[integer]|1}} | ||
Description: {{TAG|NELMGW}} sets the number of self-consistent GW steps. | Description: {{TAG|NELMGW}} sets the number of self-consistent GW steps, or the number of time steps used during time propagation. | ||
Available as of 6.3.0. | Available as of 6.3.0. | ||
---- | ---- | ||
This tag is effective for {{TAG|ALGO}}=EVGW[0] | QPGW[0] | GW[0][R][K] and ignored otherwise. | This tag is effective for {{TAG|ALGO}}=EVGW[0] | QPGW[0] | GW[0][R][K] | TIMEEV and ignored otherwise. | ||
For instance | For instance | ||
{{TAG|ALGO}} = EVGW0 | {{TAG|ALGO}} = EVGW0 | ||
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Omit {{TAG|NBANDS}} and {{TAG|NELM}} to select the [[GW calculations#GW_in_one_go|single-step GW procedure]]. | Omit {{TAG|NBANDS}} and {{TAG|NELM}} to select the [[GW calculations#GW_in_one_go|single-step GW procedure]]. | ||
When {{TAG|ALGO}} = TIMEEV, VASP will perform a [[Construction:Time-evolution|time-dependent]] calculation. {{TAG|NELMGW}} will determine how many time steps will be performed. If it is lower than 100 VASP will use the default value, 20000. | |||
== Related tags and articles== | == Related tags and articles== | ||
{{TAG|ALGO}}, [[GW calculations]] | {{TAG|ALGO}}, [[GW calculations]], [[Construction:Time-evolution]] | ||
{{sc|NELMGW|Examples|Examples that use this tag}} | {{sc|NELMGW|Examples|Examples that use this tag}} | ||
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[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:GW]][[Category:Low-scaling GW and RPA]] | [[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:GW]][[Category:Low-scaling GW and RPA]][[Category:Linear response]] | ||
Revision as of 12:20, 16 October 2024
NELMGW = [integer]
Default: NELMGW = 1
Description: NELMGW sets the number of self-consistent GW steps, or the number of time steps used during time propagation. Available as of 6.3.0.
This tag is effective for ALGO=EVGW[0] | QPGW[0] | GW[0][R][K] | TIMEEV and ignored otherwise. For instance
ALGO = EVGW0 NELMGW = 4
performs a partially self-consistent GW calculations, where is updated four times.
Omit NBANDS and NELM to select the single-step GW procedure.
When ALGO = TIMEEV, VASP will perform a time-dependent calculation. NELMGW will determine how many time steps will be performed. If it is lower than 100 VASP will use the default value, 20000.
Related tags and articles
ALGO, GW calculations, Construction:Time-evolution