CSHIFT: Difference between revisions
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{{TAGDEF|CSHIFT|[real]|0.1}} | {{TAGDEF|CSHIFT|[real]}} | ||
{{DEF|CSHIFT|{{TAG|OMEGAMAX}}*1.3 / max({{TAG|NOMEGA}},40)| for [[GW calculations]] |0.1| for response function calculations}} | |||
Description: {{TAG|CSHIFT}} sets the (small) complex shift η in the [[LOPTICS#kramerskronig|Kramers-Kronig transformation]]. | Description: {{TAG|CSHIFT}} sets the (small) complex shift η in the [[LOPTICS#kramerskronig|Kramers-Kronig transformation]]. | ||
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Revision as of 11:37, 8 March 2011
CSHIFT = [real]
| Default: CSHIFT | = OMEGAMAX*1.3 / max(NOMEGA,40) | for GW calculations |
| = 0.1 | for response function calculations |
Description: CSHIFT sets the (small) complex shift η in the Kramers-Kronig transformation.
The default CSHIFT=0.1 is perfectly acceptable for most calculations and causes a slight smoothening of the real part of the dielectric function. If the gap is very small (i.e. approaching two times CSHIFT), slight inaccuracies in the static dielectric constant are possible, which can be remedied by decreasing CSHIFT. If CSHIFT is further decreased, it is strongly recommended to increase the parameter NEDOS to values around 2000.