Hello, actually I am a newbie in solid state physics computational and I am starting using VASP.(adsbygoogle = window.adsbygoogle || []).push({});

I am practicing to do calculation with bulk Si. I want to calculate the cohesive energy of Si. As I know that cohesive energy equals to the difference between bulk energy/atom and single atom energy. I have calculated the bulk energy of fcc Si (2 atom/unit cell). Now, my problem is calculating the single atom energy. How to calculate the single atom energy? I tried to manipulate the POSCAR input with large size of lattice parameter and change the number of atom to 1, then change the KPOINTS to 1*1*1, however I didn't get appropriate value same with reference. Am I missing some procedure?

Please kindly to help me ^^

**Physics Forums - The Fusion of Science and Community**

The friendliest, high quality science and math community on the planet! Everyone who loves science is here!

# Calculate Si cohesive energy using VASP

Loading...

Similar Threads - Calculate cohesive energy | Date |
---|---|

A How to calculate the degeneracy of an energy band? | Jan 11, 2018 |

A Calculating asymptotic behavior of a correlation function | Sep 16, 2017 |

A DFT Code for Finite-Temperature Calculations | May 8, 2017 |

Cohesive, binding, atomization, ionization energy | Mar 16, 2009 |

**Physics Forums - The Fusion of Science and Community**