[Pw_forum] Buildin a nanowire crystal structure. Was: error # 1 no scalar fft driver specified

Lorenzo Paulatto paulatz at gmail.com
Sun Oct 15 14:07:54 CEST 2017

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 

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

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