QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: luigi9213 on January 22, 2015, 13:10

Title: Phosphorene
Post by: luigi9213 on January 22, 2015, 13:10

Hello everyone
I follow step by step this tutorial (http://quantumwise.com/publications/tutorials/item/516-how-to-create-a-crystal-structure-with-the-crystal-builder) but the final result isn't equal!!!!

Why??? The bandstructure analysis don't leave me to select the "S" route of brillon zone.

Please help meee

Title: Re: Phosphorene
Post by: Umberto Martinez on January 22, 2015, 13:41

Please check if your bulk configuration has the proper symmetry type. From Bulk Tools->Lattice parameters select simple orthorhombic.
Depending on the operation you have done on your structure you may have accidentally changed it to "Unit Cell", i.e. no symmetry.

If you still have problems you should attach your structure here.

Title: Re: Phosphorene
Post by: luigi9213 on January 22, 2015, 14:42

Thank you very much... in the tutorial there isn't this passage <3

Title: Re: Phosphorene
Post by: Umberto Martinez on January 23, 2015, 08:50

You do not need this step if you follow the tutorial exactly ;)
The structure you create with the Crystal Builder contains the correct symmetry type.
But it's probably a good idea to add a note about that, thanks!

Title: Re: Phosphorene
Post by: luigi9213 on January 23, 2015, 09:09

after the crystal was builder there is the simmetry, but after the sweep no

Title: Re: Phosphorene
Post by: Umberto Martinez on January 29, 2015, 11:34

right! tutorial updated:
How to create a crystal structure with the Crystal Builder (http://quantumwise.com/publications/tutorials/item/516-how-to-create-a-crystal-structure-with-the-crystal-builder)