Dear Zeila, Thanks for your suggestion. I don’t know if there’s general solution for this question, but for my current case I did make a supercell which contains more than 200 atoms. This seems to be the only solution now.
Best, Fanmiao Fanmiao Kong Department of Materials, Trinity College, University of Oxford Tel: +44 (0)7529931806 / +86 13162054601 16 Parks Road, OX1 3PH, Oxford, UK From: siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> On Behalf Of Zeila Zanolli Sent: 09 February 2022 15:03 To: siesta-l@uam.es Subject: Re: [SIESTA-L] Siesta calculation for helical structure Dear Fanmiao you can make a supercell large enough to host one period of oscillation. Best Zeila On Tue, Feb 8, 2022 at 10:04 PM Fanmiao Kong <fanmiao.k...@materials.ox.ac.uk<mailto:fanmiao.k...@materials.ox.ac.uk>> wrote: Hi All, I am wondering if there’s a way to calculate helical structures in Siesta? There’s no translational periodic boundary condition but the repeating unit is twisted by an angle. Best wishes, Fanmiao Fanmiao Kong Department of Materials, Trinity College, University of Oxford Tel: +44 (0)7529931806 / +86 13162054601 16 Parks Road, OX1 3PH, Oxford, UK -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) -- --------------------------------------------------------------- Zeila Zanolli | associate professor, Utrecht University Steering Committee, European Theoretical Spectroscopy Facility http://www.etsf.eu/ Treasurer and Board Member, Young Academy of Europe http://yacadeuro.org/ http://zeilazanolli.wordpress.com/home Twitter: @ZeilaZanolli<https://vpn.icn2.cat/proxy/32d9bc05/http/intranet/Lists/Institutional%20signature/@ZeilaZanolli> ----------------------------------------------------------------
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
