<div>Dear Users,</div><div><br></div><div><br></div><div>If the MULT=2, should I increase NE in case.in2 by 2x?</div><div>For example, if the original NE is 632 and x = 0.1, the new NE is 632.2?</div><div><br></div><div>And the transition metals such as Fe, Co, Ni, etc work for VCA? </div>
<div><br></div><div><br></div><div>------ If you change for example the electrons at a transition metal atom, then you should change the number of d electrons in case.inst</div>(they are different for each TM atom, and the occupation of d3/2 and d5/2 depends on kind of atom as well as spin polarised or not).<br>
<br>I have case.inst file as below,<div><br><div>Fe</div><div>Ar 3</div><div>3, 2, 2.0 N</div><div>3, 2, 2.0 N</div><div>3, -3, 2.5 N</div><div>3, -3, 0.0 N</div><div>4, -1, 1.0 N</div><div>4, -1, 0.5 N</div><br class="Apple-interchange-newline">
If x = 0.1 [MULT=2, Total # of atoms = 64, # of sublattice = 11, particularly the Fe atom above include 12 Fe atoms (This atom has 12 different positions)], should I change the d electrons in the line "3, -3, 2.5 N" to "3, -3, 2.6 N"?</div>
<div>But if so, total increase in electrons = 2.4 (0.1 * 2 f.u. per u.c. * 12 Fe atoms). Then in this case, what it should be?</div><div><div><br></div><div>------ Did you check what numbers change in the input files when you go from x=0.0 to x=1.0 (or from one atom to a neighbouring) ?</div>
<div><br></div><div>No, I have not checked yet. Should I check it and see what changes and difference?</div><div><br></div><div>Thank you so much for your help.</div><div><br></div><div><br>All my best,</div><div>Jihoon Park<br>
<br>On Fri, Aug 24, 2012 at 1:50 PM, Jihoon Park <<a href="mailto:maximumenergyproduct@gmail.com">maximumenergyproduct@gmail.com</a>> wrote:<br>><br>> Dear Dr. Gerhard H. Fecher and other users,<br>><br>><br>
> I am sorry that I send the same question multiple times.<br>> I think my account setting has some problems, therefore, I thought that my message was not sent.<br>> That's why I tried to send multiple time.<br>
> Thank you for your answers.<br>><br>><br>> All my best,<br>> Jihoon Park<br>><br>><br>> On Fri, Aug 24, 2012 at 10:27 AM, Jihoon Park <<a href="mailto:maximumenergyproduct@gmail.com">maximumenergyproduct@gmail.com</a>> wrote:<br>
>><br>>> Dear Users, <br>>><br>>><br>>> I am trying to perform a calculation using "virtual-crystal" method. <br>>> I have found the way to do this and it is as below. <br>>><br>
>> - run through inil_lapw using default atomic numbers <br>>> - edit nuclear charges in case.struct <br>>> - edit corresponding occupancies in case.inst <br>>> - edit the total number of electrons in case.in2 <br>
>> - run SCF circle But I do not understand a few things. <br>>><br>>> First, I do not know how I should change the occupation number. <br>>> 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? <br>
>> There are numbers like "1.0, 2.0, 3.0 and so on..." <br>>><br>>> 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? <br>
>> For example, if the current # of electrons is 25, should I put the # of electrons as 26? <br>>><br>>><br>>> All my best, <br>>> Jihoon Park<br>><br>><br></div></div>