Choosing pseudopotentials: Difference between revisions
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For many elements several pseudopotential choices exist. The usual tradeoff between computational cost and accuracy and transferability applies. The choice of [[Construction:POTCAR#Different_variants|pseudopotential variant]] is not always straight forward. For the PBE generated latest PAW potential set (potpaw_PBE) we provide some recommendations for [[Construction:Recommended_PAW_potentials_for_calculations_involving_unoccupied_states|calculations involving a significant number of states far above the Fermi energy]], and for those that are mainly evolved with [[Construction:Recommended_PAW_potentials_for_calculations_of_mainly_occupied_states|states below or around the Fermi level.]] | For many elements several pseudopotential choices exist. The usual tradeoff between computational cost and accuracy and transferability applies. The choice of [[Construction:POTCAR#Different_variants|pseudopotential variant]] is not always straight forward. For the PBE generated latest PAW potential set (potpaw_PBE) we provide some recommendations for [[Construction:Recommended_PAW_potentials_for_calculations_involving_unoccupied_states|calculations involving a significant number of states far above the Fermi energy]], and for those that are mainly evolved with [[Construction:Recommended_PAW_potentials_for_calculations_of_mainly_occupied_states|states below or around the Fermi level.]] | ||
==Step-by-step instructions== | |||
'''Step 1:''' Analyze your structure. | |||
:Your pseudopotential choice depends on the type of structure you have and the species it contains. Not all [[POTCAR#Different_variants|variants]] are available for all elements. E.g. there are now GW potentials for the lanthanides. Bond lengths are also critical. | |||
{{NB|tip| If dimers with short bonds are present in the compound (O2, CO, N2, F2, P2, S2, Cl2), we recommend to use the _h potentials. Specifically, C_h, O_h, N_h, F_h, P_h, S_h, Cl_h.|:}} | |||
Revision as of 14:21, 18 October 2023
For many elements several pseudopotential choices exist. The usual tradeoff between computational cost and accuracy and transferability applies. The choice of pseudopotential variant is not always straight forward. For the PBE generated latest PAW potential set (potpaw_PBE) we provide some recommendations for calculations involving a significant number of states far above the Fermi energy, and for those that are mainly evolved with states below or around the Fermi level.
Step-by-step instructions
Step 1: Analyze your structure.
- Your pseudopotential choice depends on the type of structure you have and the species it contains. Not all variants are available for all elements. E.g. there are now GW potentials for the lanthanides. Bond lengths are also critical.
Tip: If dimers with short bonds are present in the compound (O2, CO, N2, F2, P2, S2, Cl2), we recommend to use the _h potentials. Specifically, C_h, O_h, N_h, F_h, P_h, S_h, Cl_h.