QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Heinz on November 17, 2014, 09:46

Title: About the phosphorene tutorial
Post by: Heinz on November 17, 2014, 09:46

Hi,

I set up 2D phosphorene per the tutorial: http://quantumwise.com/publications/tutorials/item/516-how-to-create-a-crystal-structure-with-the-crystal-builder

However I cannot follow the bandstructure route as the key S is not allowed.  How was the bandstructure route set for this tutorial? Could you please send the input .py file for this tutorial?

Best,

Title: Re: About the phosphorene tutorial
Post by: Anders Blom on November 18, 2014, 22:44

I don't have the scripts at my fingertips but looking at how the structure is set up, I believe the monolayer structure is represented as a SimpleOrthorhombic lattice class, for which S is available.

Title: Re: About the phosphorene tutorial
Post by: Heinz on November 21, 2014, 09:38

Unfortunately it doesn't permit S key. Do you have any suggestions?

Title: Re: About the phosphorene tutorial
Post by: Anders Blom on November 21, 2014, 11:05

For sure S is allowed if you use SimpleOrthorhombic - see picture.