I saw an interesting figure (Figure 2 of the file at the link below), which showed both the DOS mentioned in the question above. In fact, they did those calculations using the based-DFT VASP package. However, I was wondering if this would be possible using Quantum Espresso. Does anyone know how to perform such a calculation? As a matter of fact, I know that the program projwfc.x can calculate local DOS inside volumes of boxes containing the FFT grid. But how can I define the spherical radius from a specific atom (for example, for 1 or 2 angstroms radius)? Yet, in the case of the Bader region, I know how to calculate the Bader charge and the Bader volume from postprocessing (using pp.x) code, and using a code from http://theory.cm.utexas.edu/henkelman/code/bader/ <https://www.researchgate.net/deref/http%3A%2F%2Ftheory.cm.utexas.edu%2Fhenkelman%2Fcode%2Fbader%2F>. But I don't know how to perform the DOS projected in those regions. Can someone help me with this? I appreciate it in advance.
Link for the file: https://drive.google.com/file/d/1ddImlngmAdTUN4-oUrPg6h-bQ6n4VUZD/view?usp=sharing * Marcelo Albuquerque* * Ph.D. Student* * Instituto de Física* *Universidade Federal Fluminense (UFF)* * Niteroi/RJ - Brazil*
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