Dear SIESTA Users, I'm trying to compute the band structure of a 4-zGNR, using GGA-PBE as exchange functional, however at the end I got a FM ground state, in which I see no band gap in the plot. Since such result is unexpected does someone could explain me why this is happening???
I've attached my fdf and XV files (with relaxed positions) for better understanding of my question. Thanks for your time and attention, -- ******************************************* Francisco Wellery Nunes Silva. ******************************************* Skype >> silvafwn *Ph.D*. *student at,* Universidade Federal do Ceará (UFC), Block 928, Ground Floor, Room -- 02 Caixa Postal 6030 ( Mail-Box 6030 ) C.E.P -- 60.455-900 Fortaleza - Ceará – Brasil *******************************************
8zGNR.fdf
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8zGNR.XV
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