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mm5003's Introduction

MM5003: Atomistic Modeling of Materials

  • Session 0 contains details of getting an account on Aqua, VPN, and VESTA.
  • Session 00 contains the basics linux commands needed for the entire coursework.
  • Session 1 deals with creating crystal structures in VESTA software.
  • Session 2 deals with creating primitive cells in VESTA.
  • Session 3 deals with calculating bond length of N2 molecule.
  • Session 4 deals with calculating vibrational frequency of CO molecule.
  • Session 5 deals with structure and geometry optimization of Al.
  • Session 6 deals with kpoint convergence and smearing convergence.
  • Session 7 deals with bulk modulus calculation.

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