Leave E-cut at -6.0 Ry.
A charge leakage of 0.0001 is not a problem, but treating these states
at -7.5 Ry as valence requires huge RKmax for convergence and still
neglects spin-orbit coupling, which is sizable as you can see from the
energy difference of 3P* and 3p
On 07/06/2015 03:27 PM, Seyyed Amir Abbas Emami wrote:
​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 verySensitive 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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