[Pw_forum] How we can create Supercell from atomic positions of unit cell?

[GAO Zhe]

There are two choices. First, you'd better learn crystallography well, and calculate the CELL_PARAMTERS and atoms positions by yourself. Second, you can use the program spacegroup in ELK FP-LAPW code to find them.


At 2011-06-13 20:44:09，"zafar rasheed" <zafartariq2003 at yahoo.com> wrote:





Hi

 

   I am PhD scholar and using Quantum Espresso Software. I do not know how to create supercell from unit cell. I do not know how to set CELL PARAMETERS option when we set ibrav=0. We actually want to create nanotube. I hope that you will guide me about this.

 

Best Regards

 

Muhammad zafar

 

PhD scholar

 

TheIslamia University of Bahawalpur, Pakistan
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