About charge doping |
- Date: 2023/12/14 19:33
- Name: YSW
<yao_sw@163.com>
- 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"？ 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,
YaoShunWei
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