On 07/10/2013 05:54 AM, Swetarekha Ram wrote:
But my first few line of the case.outputkgen looks like
DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB= 0 0 0
SYMMETRY MATRIX NR. 1 SYMMETRY MATRIX NR. 2 SYMMETRY MATRIX
NR. 3 SYMMETRY MATRIX NR. 4
100
Dear users,
I am trying to calculate the wannier function of perovskite structure.
I have gone through the UG and I could able to do the same for the SrVO3.
But for my present compounds, I am not getting the same band structure with
wien2k and wannier function programme.
I was checking all
On 04/30/2013 04:14 PM, Swetarekha Ram wrote:
I could understand, that I have to adjust the case.wplotin file.
I have ran the SrVO3 compounds, And I have got the result.
Now what I am trying for is the prototype structure, ABY3 type
So this is also a perovskite?
Here is the my
Thank you Sir,
For your reply.
I could understand, that I have to adjust the case.wplotin file.
I have ran the SrVO3 compounds, And I have got the result.
Now what I am trying for is the prototype structure, ABY3 type
Here is the my case_centres.xyz
X 7.70968951 0.69339674
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