Logan Lang
Logan Lang
Hey cardenas97, sorry for the late response. I finally found the why apply_symmetry was not working. The symmetrization in pyprocar is work as it was suppose to. The reason why...
Hey cardenas97, I briefly looked into the issue. The symmetrization is working correctly. It appears the issue is using an odd vs even gamma-centered mesh. I would say the issue...
Hey alpinnovianus, Sorry for the confusion. We were in the process of updating the packaging and had discrepancies between pypi, github, and the docs Changelog is now -> v6.0.0 Releases...
@alpinnovianus Thank you for the suggestion, you are absolutely right. I will add versions 5.6.4 and 5.6.5 to the GitHub Changelog and GitHub releases. Sorry for the confusion, we were...
Hey, so this issue is due to the symmetrization of the kmesh. In Qunatum Espresso (QE), it is recommended you use ibrav>0 because it will enforce symmetry. When ibrav=0, it...
Hello, I also ran the same calculation as you did with different conditions for the kmesh and symmetry. ibrav=0 seem to work okay. I was able to reproduce the first...
Can you share all your input files in a zip file? (scf.in,nscf.in,kpdos.in) Logan Lang
Hey, I apologize for the delayed reply—I didn’t receive a notification when you sent the files. Thank you for your patience. Upon reviewing the files you provided, I identified the...
Hello! how Pyprocar was downloaded? I believe it is on an older version. I will need to update something in the package. Logan Lang
Thanks for the information. The PyProcar version is behind on conda-forge. I am going to be talking with another developer tomorrow about updating the package. I will keep you updated....