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About charge doping
Date: 2023/12/14 19:33
Name: YSW   <>

Dear experts,

    I want to calculate a doped bulk system.
    I found the example of the spin densities of hole doped, neutral, and electron doped carbon nanotubes, and the input is a scf calculation, I am not sure that is right.

    My question is
    1. whether I need to optimize the structure again when I use the keyword "scf.system.charge"H If yes, whether I should use variable cell optimization?
    2. I want to compare the total energy between different doped bulk systems, I will build 2x1x1 and 2x2x1 supercell, and calculate their energy compared with the total energy of primitive cell, to sure the energy is converged. Do I need to optimize the supercell again?

    Thank you very much and look forward to hearing from you.
Yours sincerely,
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