FPrith

Thank you very much for reply! The high-symmetry k-point paths in the fully relaxed AFM-NiO cell were gererated via the SeeK-path program in vise. I knew that sumo had also...

Thank you very much for your indication. I am a beginner at VASP and vise. In the case of ISPIN=2 for collinear spin-polarized calculations (conventional ferromagnetism, etc.), what NBANDS values...

Thank you for your reply. If antiferromagnetic rhombohedral NiO is treated (to my knowlege, the symmetry of cells with antiferromagnetism is not considered in vise, so the primitive unit cell...

Thank you very much for your reply. At first, I will check whether the band-structure plots and the DOS plots of non-magnetic/ferromagnetic/antiferromagnetic cells change according to NBANDS or not!

Thank you for your reply. 1. I have understood the content. I had an interest on why the even-number k points are imposed in the case of band structure calculations...

Thank you for your reply. What is the crystallographic difference between the unit cells that you mentioned in the case of monoclinic HfO2? I did additional calculations for ZrO2 cells...

Your indication is that, in monoclinic cells, an obtuse angle of beta is needed, isn't it? My calculations of dielectric tensors were done on obtuse-beta cells.

Thank you for sharing a POSCAR example. Do the signs of off-diagonal components in monoclinic cells and triclinic ones affect sperically avaraged ε(ele) to be used for the calculations using...

Thank you for reply. I will do additional calculations in monoclinic (and triclinic) cells and attempt to understand the relation between POSCAR files created via some tools and values of...

Thank you very much for your quick response! I found your suggestion "to write all the orbitals to a text file with the --orbitals option and then create a custom...