[Pw_forum] Geometry_Optimization

[Mofrad, Amir Mehdi (MU-Student)]

Dear Quantum Espresso users and developers,


  The material that I'm doing my calculations on is a type of zeolite (composing of Si, Al, and O). When using Siliceous type of zeolites there is no problem regarding the charge of the system because there is only Si (which has 4 valence electrons) and Oxygen so there will be only SiO4 tetrahedra. The problem comes when using Al in the system. For every Al atom introduced to the system there should be a charge compensating cation (here Na) to make the system stay neutral. My questions are as follows:


1. When I use xcrysden to see my input file, the sodium atoms (Na) do not appear in the unit cell.

2. The positions of the sodium atoms are not provided at the end of my geometry optimization.


I am not able to attach my output file because it exceeds the allowed size of 200 KB, so I can only attach my input file.

Any help would be appreciated.


Best,


Amir M. Mofrad

University of Missouri
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