Dear Saif I am not so much expert but previously i also ask this question regarding the nanoribbons where i have to fix the leads and relax the scattering region so i was suggested some one else on the forum and used his suggestion that just write like this for all the directions to be fixed
%block GeometryConstraints position from 1 to 10 (group of fixed atoms) %endblock GeometryConstraints if you have to fix another group of atoms in the given sheet or ribbon then %block GeometryConstraints position from 1 to 10 #group of fixed atoms position from 50 to 100 # group of another atoms to be remained fixed %endblock GeometryConstraints and if you want to relax in some specific direction then your prepared block is ok wish you best off luck Fazle Subhan PhD Student Deptt.of Physics Pukyung National University Nam-gu Busan, Korea Cell # 010-3774-8303 On 16 February 2018 at 09:25, sullah <sul...@fisica.ufjf.br> wrote: > Dear SIESTA users, > > I'm working with SIESTA and I want to fix some atoms in all directions and > some at specific direction(s), e.g along xy. Let say I have two C atoms > (graphene), and one Li. I want to fix the C atoms in all the directions > while Li in xy only. How can I do this? I tried quite a few things but in > vain. > > %block GeometryConstraints > position from 1 to 2 1.0 1.0 1.0 > position from 3 to 3 1.0 1.0 0.0 > %endblock GeometryConstraints > and > > %block GeometryConstraints > position 1 1.0 1.0 1.0 > position 2 1.0 1.0 1.0 > position 3 1.0 1.0 0.0 > %endblock GeometryConstraints > > etc, but I'm not able to fix. I need your help in this regard. > > Thanks and Regards > > Saif > > UFJF, Brazil >
