Dear Users, <div><br></div><div><br></div><div>I am trying to perform a calculation using "virtual-crystal" method. </div><div>I have found the way to do this and it is as below. </div><div><br></div><div>- run through inil_lapw using default atomic numbers </div>
<div>- edit nuclear charges in case.struct </div><div>- edit corresponding occupancies in case.inst </div><div>- edit the total number of electrons in case.in2 </div><div>- run SCF circle But I do not understand a few things. </div>
<div><br></div><div>First, I do not know how I should change the occupation number. </div><div>I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? </div>
<div>There are numbers like "1.0, 2.0, 3.0 and so on..." </div><div><br></div><div>Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? </div>
<div>For example, if the current # of electrons is 25, should I put the # of electrons as 26? </div><div><br></div><div><br></div><div>All my best, </div><div>Jihoon Park</div>