CSHIFT: Difference between revisions
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The default {{TAG|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 {{TAG|CSHIFT}}), slight inaccuracies in the static dielectric constant are possible, which can be remedied by decreasing {{TAG|CSHIFT}}. If {{TAG|CSHIFT}} is further decreased, it is strongly recommended to increase the parameter {{TAG|NEDOS}} to values around 2000. | The default {{TAG|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 {{TAG|CSHIFT}}), slight inaccuracies in the static dielectric constant are possible, which can be remedied by decreasing {{TAG|CSHIFT}}. If {{TAG|CSHIFT}} is further decreased, it is strongly recommended to increase the parameter {{TAG|NEDOS}} to values around 2000. | ||
For GW type calculations, one should manually check that {{TAG|CSHIFT}} is at least as large | |||
as the grid spacing at low frequencies. If {{TAG|CSHIFT}} is smaller than the grid spacing, | |||
the QP energies might show erratic behavior (for instance large re-normalization factors Z) | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|OMEGAMIN}}, | {{TAG|OMEGAMIN}}, | ||
Revision as of 14:38, 14 March 2017
CSHIFT = [real]
| Default: CSHIFT | = OMEGAMAX*1.3 / max(NOMEGA,40) | for GW calculations |
| = 0.1 | for linear response 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.
For GW type calculations, one should manually check that CSHIFT is at least as large as the grid spacing at low frequencies. If CSHIFT is smaller than the grid spacing, the QP energies might show erratic behavior (for instance large re-normalization factors Z)
Related Tags and Sections
OMEGAMIN, OMEGAMAX, LOPTICS, LNABLA
Example Calculations using this Tag
bandgap of Si in GW, dielectric properties of Si, dielectric properties of SiC