[Wien] E-cut-off

[Peter Blaha]

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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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