Is there a way to obtain electron localization function (ELF) information from the wavefunction (.WFSX or .WFS) produced by SIESTA?

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Pablo Mtz

Yes, with the Multiwfn program developed by Tian

http://sobereva.com/multiwfn/

Free and easy to use. Good luck!

Arman Duha

Hi Pablo, thank you for your answer.

I have tried using multiwfn program, but it seems the wavefunction files outputed by SIESTA (.wfs) does not contain the basis information that multiwfn program uses to output the ELF file. Multiwfn program is compatible with wavefunction files with extension like .wfn, .fch, .mwfn, etc. Let me know if my understanding is wrong and there indeed is a way to get ELF information from SIESTA output. Thanks.

Maybe you need to get the correct wfn format, there is an explanation about it in the Multiwfn manual. I've also used Molden files for analysis of wavefunctions. It should be better to ask directly to Tian, he replies fast and willing to help.