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Dear Wien2k users,<br>
<br>
I have a very basic question relating to supercell that I really
need help. <br><br>
I'm studying the influence of impurity to property of
materials.<br><br>
Let suppose I have a case1.struct. <br>
I generate a supercell. <br>
An impurity is doped. I have case1_super.struct. <br><br>
Now I have two .struct files in the same directory: case1.struct and
case1_super.struct. <br><br>
I would like to calculation the electronic structure of doped
material. What should I do now? <br><br>
<font color="#0000FF">1- I will carry on my calculation in case1 with two
.struct files: case1.struct and case1_super.struct.<br><br>
2- I will copy case1_super.struct to the new directory, suppose it is
case2, rename case1_super.struct to case2.struct and carry on calculation
(for doped materials) with case2.struct. The other way to do is:
copy case1_super.struct to case1.struct. <br><br>
</font>- <i>I do notice that by carrying calculation on case1 (with two
.struct file) it seems what I am calculating is for undoped material and
not for doped material. Am I correct? <br><br>
</i>- <i>By copy case1_super.struct to the new directory, case2, and
rename it to case2.struct (structure file for doped material) I can
obtain new space group and struct file generated by Wien2k. I believe
that this is the correct way to do with doped materials. But I want to
have a confirmation for this.<br><br>
</i>Please give me your advice on this. Many thanks.<br><br>
Regards,<br>
Khuong<br><br>
<br>
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