Help needed in making a Graphene input file...
Posted: Tue Feb 18, 2014 8:29 am
Dear Friends,
I am new to ABINIT and am really struggling to understand how to add desired number of atoms or making a supercell in ABINIT. Also it becomes complicated if I wish to study doping effects of Graphene. I just fail to visualize how should I make the input file.
I would be grateful to all for any help in this regard. Could anyone make a Graphene input file for a Grapheneof size 10 x 10 Angs? And another file by replacing a Carbon atom with another atom, like Boron.
Please help me understand adding a supercell or a lattice to ABINIT i/p file. I have fairely understood the commands but I am unable to put the same into practise.
I am new to ABINIT and am really struggling to understand how to add desired number of atoms or making a supercell in ABINIT. Also it becomes complicated if I wish to study doping effects of Graphene. I just fail to visualize how should I make the input file.
I would be grateful to all for any help in this regard. Could anyone make a Graphene input file for a Grapheneof size 10 x 10 Angs? And another file by replacing a Carbon atom with another atom, like Boron.
Please help me understand adding a supercell or a lattice to ABINIT i/p file. I have fairely understood the commands but I am unable to put the same into practise.