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About calculating bulk system with coulomb cutoff method Date: 2022/09/19 12:02 Name: Tsubasa Hase   <hase@cp.prec.eng.osaka-u.ac.jp> Dear developers, I want to ask you whether the coulomb cutoff method in OpenMX can be applied for bulk system? When I calculated the total energy of bulk system with the coulomb cutoff method, the calculated total energy was overestimated compared to one without the coulomb cutoff method. I think this is because the influence of the neighboring unit cells disappears. I want to calculate the charged state in bulk system with defect(for example oxygen vacancy). Is it possible to calculate accurate charged states in bulk system by OpenMX? If there are any papers that can be used as references, could you please let me know? Sincerely, Tsubasa

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Re: About calculating bulk system with coulomb cutoff method ( No.1 ) Date: 2022/09/21 22:08 Name: T. Ozaki Hi, I think that it would be interesting to apply the coulomb cutoff method for the charged state in bulk system with defect. However, we have never seriously tested the application yet, and I wonder that no one has tested it based on OpenMX. The idea might be an alternative technique to methods including https://doi.org/10.1103/PhysRevB.89.195205 Regards, TO Re: About calculating bulk system with coulomb cutoff method ( No.2 ) Date: 2022/11/17 20:51 Name: Tsubasa Hase  <hase@cp.prec.eng.osaka-u.ac.jp> Dear Mr T. Ozaki Thank you for replying my question and sending the paper. It is very helpful of my research. I have one more question about coulomb cutoff method. According to the manual of OpenMX, the binding Energies of core-level calculation using OpenMX is able to be applied to bulk system. The supercell in final state is charged to +1, so I think it has the same problem as the calculation of charged state in bulk system. Could you please tell me why it is possible to calculate the binding Energies of core-level of bulk system? Sincerely, Tsubasa Re: About calculating bulk system with coulomb cutoff method ( No.3 ) Date: 2022/12/02 07:26 Name: T. Ozaki Hi, The Coulomb interaction of the charged system with a core hole is treated in the exact Coulomb cutoff method as explaned in https://doi.org/10.1103/PhysRevLett.118.026401 Also, the following Japanese articles may help you understand the idea: https://t-ozaki.issp.u-tokyo.ac.jp/mpcoms2021_lectures/XPS-notes.pdf https://www.jstage.jst.go.jp/article/vss/65/5/65_20180877/_article/-char/ja/ Regards, TO

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