Dear Wien Users,<br><br>Thank you for your help answering a previous question I had. I was wondering if I could have help for a further clarification of the case.outputkgen file. I have been unable to find a step by step explanation of the calculations being performed, and if you could direct me to one I would greatly appreciate it. <br>
<br>If that doesn't exist, perhaps you could clarify some of the following points. <br><br>I'd like to be able to plot the reduced mesh in case.klist file in kspace and from there perform symmetry operations to obtain the full mesh. <br>
<br>If I understand correctly, the first list in case.outputkgen divides the paralelepiped formed by the basis of reciprocal lattice vectors. The program later performs some symmetry operations to define equivalent points, but can anyone explain how these symmetry operations work and why for data such as<br>
point coordinates relation<br> 1 0 0 0 1 0.12500 0.12500<br> 2 0 0 1 2 0.25000 0.25000<br> 3 0 0 2 3 0.25000 0.25000<br> 4 0 0 3 4 0.25000 0.25000<br>
5 0 0 4 5 0.25000 0.25000<br> 6 0 0 5 4 0.25000 0.50000<br> 7 0 0 6 3 0.25000 0.50000<br> 8 0 0 7 2 0.25000 0.50000<br> 9 0 0 8 1 0.25000 0.37500<br>
10 0 0 9 10 0.25000 0.25000<br> 11 0 0 10 1 0.12500 0.50000<br>...<br> points 1,9,11 are equivalent but point 10 has no equivalence among these other points.<br><br>Second, how does Wien2k arrive at the final set of points in the case.outputkgen file (note: this is the same list as in the case.klist file).<br>
<br><br>Thank you all,<br><br>Alex Hristov<br>