Re: [Wien] Reg: wannier function

2013-07-12 Thread Elias Assmann
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

[Wien] Reg: wannier function

2013-07-09 Thread Swetarekha Ram
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

Re: [Wien] reg: wannier function

2013-05-02 Thread Elias Assmann
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

Re: [Wien] reg: wannier function

2013-04-30 Thread Swetarekha Ram
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