Can someone tell me where possible cause of the problem ?(adsbygoogle = window.adsbygoogle || []).push({});

I am using home made code where LCAO (using LDA and GGA) implemented for calculation of electronic structure. Calculating structure for Cr (BCC) gives 1 Ang off the potential minimum (3.6 A should be 2.88 A). I checked k point mesh, primitive vectors, core charge (18), and atomic positions. If I calculate for SC I am getting the right potential minimum at 2.88.

Thank you so much for your help in advance.

**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!

# Interatomic potential LCAO using GGA

Loading...

Similar Threads - Interatomic potential LCAO | Date |
---|---|

Bond energy - (Force/ potential E vs interatomic separation) | Mar 9, 2015 |

Interatomic potentials for diatomic systems | Feb 17, 2014 |

How to do cyclic permutation on interatomic matrix elements? | Mar 25, 2013 |

Calculating partial charges for interatomic coulombic interactions | Jun 28, 2012 |

Interatomic spacing of iron atoms | Jun 30, 2011 |

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