Dear Users, I am writing this mail for some discrete help. In my research , I need to generate bandstructure for a specific nanowire . Now, I am new to Quantum Espresso. As far as I understand, Quantum Espresso calculates only systems periodic in three directions. But for nanowires (1D) I may need to define vacuum in two directions and periodicity in only the desired directions. After reading various articles I understand that it is done by specifying atomic positions in the input file and creating a supercell. Could anyone please help how can I set atomic positions manually to get any desirable supercell?( Or maybe, how can I define my supercell, because as far as I understand , I know only atomic positions of an unit cell beforehand , PLEASE LET ME KNOW IF I AM WRONG)? How can I do it in any desired direction?. And how do I calculate the atomic position values for putting in the input file so that I can construct any supercell I want ? Could anyone please enlighten me in the right direction or any example input file maybe?( best, if for 1D , 2D or non-periodic system)
Sincerely Akash Bangladesh University of Engineering and Technology
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