Dear all
I am trying to calculate DOS for water splitting reactions on semi-conducting metal surface by using QUANTUM-ESPRESSO suite of programs. Whenever the reaction intermediate OH and H species adsorption on surface, the overall system becomes open-shell (odd number of electrons). I have calculated DOS and projected DOS for these open-shell systems. The resultant DOS file has four columns for energy (eV), DOSUP, DOSDOWN and INT DOS data.
My query is, the data from which column has to be considered to plot DOS?. (means, DOSUP or DOSDOWN or INT DOS)
Because, the metal slab system and H2O adsorption slabs are closed shell systems while H and OH adsorption slabs are open-shell systems. Even, I am not clear to plot projected DOS for understanding the contribution from relevant atomic orbitals (in this case, the resulted file contains DOSUP and DOSDOWN while INT DOS is not present).
Your valuable inputs will definitely helpful to understand the mechanism of water splitting reactions and will be greatly acknowledged.
dear Krishna Chaitanya Gunturu it should be noted that the output of the PDOS doesn't depend on the water-splitting or special subject you are working on. Following links can be helpful whether in making input or analyzing output.
http://web.mit.edu/espresso_v6.1/i386_linux26/qe-6.1/Doc/INPUT_PW.html
https://www.quantum-espresso.org/Doc/INPUT_DOS.html
Feel free to ask any further questions.
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