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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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