[Wien] Supercell

[Khuong P. Ong]

Dear Wien2k users,

  I have a very basic question relating to supercell that I really need help.

  I'm studying the influence of impurity to property of materials.

  Let suppose I have a case1.struct.
  I generate a supercell.
  An impurity is doped. I have case1_super.struct.

Now I have two .struct files in the same directory: case1.struct and 
case1_super.struct.

  I would like to calculation the electronic structure of doped material. 
What should I do now?

1- I will carry on my calculation in case1 with two .struct files: 
case1.struct and case1_super.struct.

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.

- 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?

- 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.

Please give me your advice on this. Many thanks.

Regards,
Khuong


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