<html dir=""><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body style="font-size: 10pt; font-family: Arial; background-image: none; background-repeat: repeat; background-attachment: fixed;">​dear users<br><br>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<span lang="en"> 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)<br><br> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state<br> 1S -751.662733 -751.664185 1.00 1.00 1.0000 T<br> 2S -92.732470 -92.732331 1.00 1.00 1.0000 T<br> 2P* -82.085471 -82.086189 1.00 1.00 1.0000 T<br> 2P -80.052956 -80.053617 2.00 2.00 1.0000 T<br> 3S -10.872333 -10.873189 1.00 1.00 1.0000 T<br> 3P* -7.431922 -7.433162 1.00 1.00 0.9999 F<br> 3P -7.165398 -7.166702 2.00 2.00 0.9998 F<br> 3D* -1.414753 -1.419390 2.00 2.00 0.9905 F<br> 3D -1.380765 -1.385545 3.00 3.00 0.9900 F<br> 4S -0.622550 -0.674284 1.00 1.00 0.5717 F<br> 4P* -0.158244 -0.214215 0.00 1.00 0.2778 F<br><br>Best Regards<br></span></body></html>