Dear Dr. Gerhard H. Fecher and other users,<div><br></div><div><br></div><div>I am sorry that I send the same question multiple times.</div><div>I think my account setting has some problems, therefore, I thought that my message was not sent.</div>
<div>That's why I tried to send multiple time.</div><div>Thank you for your answers.</div><div><br></div><div><br></div><div>All my best,</div><div>Jihoon Park<div><br></div><div><br></div><div>On Fri, Aug 24, 2012 at 10:27 AM, Jihoon Park <span dir="ltr"><<a href="mailto:maximumenergyproduct@gmail.com" target="_blank">maximumenergyproduct@gmail.com</a>></span> wrote:</div>
<div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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><span class="HOEnZb"><font color="#888888"><div>Jihoon Park</div>
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