<DIV><FONT size=3>Dear wien2k master:</FONT></DIV>
<DIV><FONT size=3> So sorry to trouble you again, two more question about EFG: </FONT></DIV>
<DIV><FONT size=3> (1) I read the "step by step DFT theory" written by S. Cottenier, and it said EFG is a very sensitive quantity, and <STRONG><FONT color=#ff00ff>if this one converge, other quantities will usually converge,too.</FONT></STRONG> My question is: <FONT color=#ff0000><STRONG>Is this <FONT color=#0000ff>usually</FONT> true during the convergence check of RKM or kmesh, espeically for magnetic system?</STRONG></FONT></FONT></DIV>
<DIV><FONT color=#ff0000 size=3><STRONG> </STRONG><FONT color=#000000>(2) Whether it's true or not, how to calculate EFG ? I checked userguide, it said <FONT color=#0000ff>'EFG' in case.in2 will computes decomposition of electric field gradient </FONT>(EFG), contributions from inside spheres (the total EFG is computed in lapw0), set automatically by switch -efg. </FONT><FONT color=#ff00cc><STRONG>But my question is: even I used 'TOT' in case.in2, there are still :EFG*** result in case.scf , so if I wanna get EFG, do I need to switch on 'EFG' in case.in2 ? do i need other parameters to get the EFG result? </STRONG></FONT></FONT></DIV>
<DIV><FONT color=#000000 size=3> Thanks a lot:)</FONT></DIV>
<DIV><FONT size=3></FONT> </DIV>
<DIV><FONT size=3>Yours sincerely:</FONT></DIV>
<DIV><FONT size=3>Hui</FONT></DIV> <br><!-- urlfiles --><br><br><!-- footer --><br>