Dear Anik, please post a new message to start a new discussion, do not reply to an existing one.
On 15/10/17 11:07, Anik Mondol wrote: > As I am new to QE, I need to simulate a nanowire in qe, Now, Nanowires > are 1D. Quantum espresso calculates actually periodic crystal. How can > I prepare an input file for my nanowire ? Could you please anyone help > me with some insight or example files maybe ? Or any suggestion on any > specific GUI ? You need to leave some vacuum on the sides for the wire to be isolated from its periodic copies. Once you have the positions of the atoms, it is not difficult to set up the input structure, but do not expect it to take ten minutes, the first time a few hours is a more realistic expectations. There are many GUI that can help you position the atoms correctly, but I cannot hep you choose because I have never used any. You can use xcrysden to visualize an existing input file, but it does not let you move the atoms around. kind regards -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
