Dear Jayraj Anadani > in both cases my g(r) RDF does not look smooth compared to the g(r) > of LAMMPS MD simulation.
Did you use the same super-cell for these calculations? Look at the atomic positions of the LAMMPS you evaluated the RDF and convert these into the QE input format. And calculate the system using cp.x for 'one MD time step' and evaluate the RDF. The RDF graph must be the same as that of the LAMMPS. If not, there must be some wrong points in the RDF calculation codes. Note that: if you are using the same supercell and there is no wrong point in the RDF calculation codes, you can consider the time average of the quantity. The 'Ergodic theory' helps you to get the reliable smooth data. 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp https://sites.google.com/site/nisidatelab/ _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
