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Protocols

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Pezhman Zarabadi-Poor edited this page Sep 9, 2020 · 1 revision

VaspMultiStageWorkChain operates based on the protocols that user provides to the workchain.Herein, we provide brief description on each provided protocols with plugin.

R03R3S

This protocol applies tight geometry relaxation criteria (EDIFFG = -0.01) and is a three stage protocol:

  1. Initial relaxation with only 5 ionic steps.
  2. Main relaxation stage
  3. Final static calculation

R03R3S_hts

This is slightly modified version of R03R3S protocol to achieve speed up by setting EDIFFG to -0.03. The other modification made here, is having KSPACING = 0.2 in the final static run to have finer mesh in the stage where we want to have accurate energies.

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