Solution LAB3 hBN

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Revision as of 18:11, 15 March 2022 by Andrea Ferretti (talk | contribs)
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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 (at the LDA level, a = 4.654 Bohr)
  • For the bulk structure the c/a cell parameter is 2.582 (including 2 hBN layers)