To check whether electronic transitions are allowed between valence band maximum (VBM) and conduction band minimum (CBM) as per Laporte's rule, the parity of VBM/CBM is needed to be known. This paper discusses this in the second paragraph of page no.5. I would like to know how one can find out th...

I recently installed Intel® oneAPI Base Toolkit and Intel® oneAPI HPC Toolkit using the cimmands: sudo yum install intel-basekit sudo yum install intel-hpckit The packages are installed in /opt/intel/oneapi but when I run ./configure it usually specifies other compilers: directory QEHeat/src : o...

As is well known, the compilation and ./configure stage is the most tricky part in installing QE. As it depends on the environment of the operating system and the availability of many auxiliary packages. So my question is if there are pre-compiled QE in which I can directly run my calculations?