Difference between revisions of "Solution LAB3 hBN"

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*Use the same input used for graphene inserting the two non-equivalent atoms
 
*Use the same input used for graphene inserting the two non-equivalent atoms
 
*Relax the cell as done before
 
*Relax the cell as done before
*For the bulk structure the c/a cell parameter is 2.582 bohr
+
*For the bulk structure the c/a cell parameter is 2.582 (including 2 hBN layers)

Revision as of 17:03, 15 March 2022

Now we do have two non-equivalent atoms

  • If you do not have already done, git pull the LabQSM repository to get the Boron pseudo-potential
  • Use the same input used for graphene inserting the two non-equivalent atoms
  • Relax the cell as done before
  • For the bulk structure the c/a cell parameter is 2.582 (including 2 hBN layers)