[Pw_forum] Supercell Creation of a 1D system

Anik Mondol anikmondol1206 at gmail.com
Thu Oct 19 10:48:17 CEST 2017

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)

Bangladesh University of Engineering and Technology
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171019/126bb3b5/attachment.html>

More information about the users mailing list