Dear Singh, I would not fix Z since you could have a kind of zig-zag bonding in your sheet (I don't actually know how your structure is...), instead I would fix just one atom in the space of the supercell, by putting 0 0 0 in front of its coordinates (see if_pos(1), if_pos(2), if_pos(3) in the manual of pw.x).
Best regards, Em seg., 19 de set. de 2022 às 10:08, naval singh via users < [email protected]> escreveu: > Hello all, > i am working on 2 D sheet and i was confused about one thing that whether > one should fix the z -coordinate doing relaxation(not vc-relaxation ) for > calculation , and in which conditions do we fix the positions except for > slab model > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Marcelo Falcão de Oliveira Professor Associado Departamento de Engenharia de Materiais EESC - USP Av. João Dagnone, 1100, Jd. Sta Angelina CEP: 13563-120, São Carlos - SP - Brasil e-mail: [email protected] Fone: (16) 3373-9583 Fax: (16) 3373-9590 Agenda: http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
