[Wien] E-cut-off

[Seyyed Amir Abbas Emami]

​dear users

I suppose to run Mn2NiGa heusler compound. I have a problem in determination of Energy cut-off in l-start step. I have a doubt to set Energy cut-off to -6 Ry or -7.5 Ry. Actually charge leakage and atomic energy of Mn and Ni  are not very Sensitive to choosing of -6 Ry or -7.5.In Ga, charge leakage for -7.5Ry is less than -6 but is that correct to select 3P as valence state. (can the charge leakage be a good criteria for determination of Energy cut-off or valence and core states must be considered)

   E-up(Ry)      E-dn(Ry)   Occupancy   q/sphere  core-state
  1S    -751.662733   -751.664185  1.00  1.00    1.0000  T
  2S     -92.732470    -92.732331  1.00  1.00    1.0000  T
  2P*    -82.085471    -82.086189  1.00  1.00    1.0000  T
  2P     -80.052956    -80.053617  2.00  2.00    1.0000  T
  3S     -10.872333    -10.873189  1.00  1.00    1.0000  T
  3P*     -7.431922     -7.433162  1.00  1.00    0.9999  F
  3P      -7.165398     -7.166702  2.00  2.00    0.9998  F
  3D*     -1.414753     -1.419390  2.00  2.00    0.9905  F
  3D      -1.380765     -1.385545  3.00  3.00    0.9900  F
  4S      -0.622550     -0.674284  1.00  1.00    0.5717  F
  4P*     -0.158244     -0.214215  0.00  1.00    0.2778  F

Best Regards
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