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Electron Localization Function Date: 2023/05/10 03:06 Name: Tomoya Naito Dear All, I want to visualize the electron localization function (ELF) using OpenMX. I think the output file does not contain the ELF. Can I calculate (visualize) the ELF from the output of OpenMX or modify the OpenMX code to output the ELF easily? Thank you very much! Best regards, Tomoya

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Re: Electron Localization Function ( No.1 ) Date: 2023/08/11 16:20 Name: Naoya Yamaguchi Hi, In the current implementation of OpenMX, the ELF is not evaluated, and you need to modify it to do so. However, the constituents of the ELF are calculated, so that you can relatively easily modify the source code to get the ELF. Regards, Naoya Yamaguchi Re: Electron Localization Function ( No.2 ) Date: 2023/05/14 04:25 Name: Tomoya Naito Dear Naoya, Thank you very much for your reply. Then, I will check the code in detail and try to implement it. Best regards, Tomoya

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