[Wien] virtual crystal approximation

[Uday]

In the present form of case.inst it is looking like a 20% hole doped.
The process is..
1. Initialize the calculation with Ba(Z=56).
2. Change Z to 55.90
3. Change case.inst to:
--------------------------------------------------------------
Ba
Xe 1
6,-1,1.0  N
6,-1,0.9  N
---------------------------------------------------------------
4. Changed NE in case.in2*
5. Run the SCF.

Regards
Uday
IIT Kanpur

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> Hi users.<br><br>I want to calculate VCA for 10% hole doping.<br><br>Fist,
> edit Z of an atom in structure file.<br>Second,&nbsp;  in the step of
> check case.in1_st, I face the message "error: case.inst not consistent
> with Z
> &gt; edit<span style="font-family: 돋움;"></span> case.inst and rerun
> lstart afterwards or change Z in StructGen!".&nbsp; <br><br>So, I modified
> the value
> that<br>Ba&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
> <br>Xe 1<br>6,-1,1.0&nbsp; N&nbsp;&nbsp;&nbsp;&nbsp;
> -&gt;&nbsp;&nbsp;&nbsp;&nbsp; 6,-1,0.9 N<br>6,-1,1.0&nbsp;
> N&nbsp;&nbsp;&nbsp;&nbsp; -&gt;&nbsp;&nbsp;&nbsp;&nbsp; 6,-1,0.9
> N<br><br>And then, in case.in2 file<br>NE 67.8
> &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -&gt;&nbsp;&nbsp;&nbsp;&nbsp;
> 67.7<br><br><br>I wonder that this is correct.<br>If not,<br>how do I edit
> the value in case.in1.<br><br>Thanks for reading in
> advance.<br><br>Myung-Chul.<br><br>
>
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