Andrzej P. Kądzielawa
Andrzej P. Kądzielawa
From TODO list: A new module ```elastic``` for calculation of the elastic properties from the stress-strain relation based on VASP's ```vasprun.xml``` file. Module ```elastic.CMatrix``` contains a class ```ElasticTensor``` with all...
Is the speed of light correct? The value of ```2.99792458e+10``` is in cm/s.
(i) ```--fermiEnergy``` command-line argument: As the _spaghetti_ calculations usually do not calculate the Fermi energy properly, for precise analysis, the data from the full Brillouin zone integration is necessary. It...