​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
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,
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