GW convergence: Difference between revisions
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(Created page with "We converge the main parameters of a GW calculation independently. The main variables are: * FFTGvecs: Global cutoff * BndsRnXp: Number of bands in the calculation of the die...") |
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We converge the main parameters of a GW calculation independently. The main variables are: | We converge the main parameters of a GW calculation independently. We make use of the plasmon pole approximation, we use the newton solver | ||
The main variables are: | |||
* FFTGvecs: Global cutoff | * FFTGvecs: Global cutoff | ||
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* NGsBlkXp: Cutoff of the dielectric function. | * NGsBlkXp: Cutoff of the dielectric function. | ||
* GbndRnge: Self-energy. Number of bands. | * GbndRnge: Self-energy. Number of bands. | ||
The convergence with the k-grid is done after these variables are converged and in principle is also independent of them. | |||
Latest revision as of 09:05, 3 March 2017
We converge the main parameters of a GW calculation independently. We make use of the plasmon pole approximation, we use the newton solver
The main variables are:
- FFTGvecs: Global cutoff
- BndsRnXp: Number of bands in the calculation of the dielectric function (PPA).
- NGsBlkXp: Cutoff of the dielectric function.
- GbndRnge: Self-energy. Number of bands.
The convergence with the k-grid is done after these variables are converged and in principle is also independent of them.