Hi, i would like to ask something. I'm new to DFT and quantum-espresso. What was the reason to choose 148 points for the k-path? Why so many? It's at 8:26 minutes. Thank you..
Please brother do it for any kind of compound (X2YZ) please..... Dont take any kind of simple compound... And please make video in details how to do volume optimization with FM and AFM please. And tell us about translation vector and other which is given in Wien2k
Sir, I am calculating mechanical properties of a material and gessting some issues. At first when I am running it, it runs successfully, but while running at last stage it gets crashed and says lau class not available. I am getting the volume optimization curve but i cant get the elqstuc constant values, what is the problem, can you tell me the solution
Thank you so much for this video, it's incredibly informative! 🙏 It would be amazing if you could show us how to calculate the density of states in this case. I really appreciate your clear explanations and teaching style. 😊
Where will I get the rest of the information as shown in your video inside the scf folder? Or how to extract them? Would please explain the full procedure?
Nice video brother.... If i need to calculate DOS and Optical property then for each property alag alag se initialization calculation karna parega keya?
The bandgap value is not always correct in .scf file, it should be always do the band structure calculations to deduce the bandgap value. The 2nd fig, the Fermi level across the valance band so there is no gap here, something is wrong in this calculation.
