Hello everyone, Firstly I am grateful to the Quantum Espresso Team for building this free software and maintaining this forum, all without any costs. You have truly taken a step forward for growing education without any possible fees.
*Coming to my questio**n*, I am trying to calculate the vacuum potential of a hexagonal unit cell of graphene of two atoms. I proceed in the following way: *What I did:* 1) scf with pw.x 2) pp.in with pp.x 3) using a code to find the planar average electrostatic potential in the z (vacuum) direction. As I could not figure out how to use the average.x tool. 4) identify the vacuum potential, which in my case is not zero (should be zero as written in literature https://doi.org/10.1016/j.ijhydene.2022.09.249 ). all the files are attached. *My question is that:* 1) is my method correct ? 2) if yes then why is the vacuum potential non zero? What can I do to make it zero ? 3) I am trying to find the vacuum potential so that I can calculate work function and vbm cbm values with respect to vacuum potential for photocatalytic application. Kindly help me. I have been stuck at this for a long time. google drive link <https://drive.google.com/drive/folders/1knK2PNlKFH26ri84sLJGKM2LVRN789BC?usp=sharing> . I have attached all the files in the google drive link. If you can't read it I'll send in whichever manner needed. Ashley Cooper Phd Assam University Silchar Assam, India
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