question geometry optimization doped silicon |
- Date: 2023/12/11 19:34
- Name: Marc
<marc.tunica-i-rosich@universite-paris-saclay.fr>
- References: Correction
- Dear colleagues,
I am using OpenMX to simulate substitutional defect in silicon, such as Gallium, using a large supercell.
Upon relaxing the structure, I observed that in the case of OpenMX one of the bonds is larger by the third decimal, breaking the tetrahedral symmetry. This difference in bond lengths is not observed in Quantum ESPRESSO or Siesta.
To relax the system I am using non-spin polarization GGA with the following parameters:
scf.energycutoff 600.0
scf.EigenvalueSolver cluster
scf.Kgrid 1 1 1
scf.Mixing.Type rmm-diisk
scf.Init.Mixing.Weight 0.010
scf.Min.Mixing.Weight 0.001
scf.Max.Mixing.Weight 0.200
scf.Mixing.History 30
scf.Mixing.StartPulay 10
scf.criterion 1.0e-10
MD.Type RF
MD.Opt.DIIS.History 3
MD.Opt.StartDIIS 5
MD.Opt.EveryDIIS 200
MD.maxIter 100
MD.Opt.criterion 0.0001
Does somebody have a possible explanation for the mismatch between the codes? Could it be a problem with the parameters I am using?
Thank you in advance and best regards!
Marc
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