[lammps-users] Help regarding Lattice command

Hi,

I am a newbie for LAMMPS.

I am stuck at a Lattice command.

I am doing of Ti a= 2.95 angs c=4.68

A 1 | = | ½ a X - ½ 31/2 a Y |

  • | - | - |

A2 | = | ½ a X + ½ 31/2 a Y |

  • | - | - |

A3 | = | c Z |

  • | - | - |

and Basis vector

B1 | = | 1/3 A1 + 2/3 A2 + ¼ A3 |

  • | - | - |

B2 | = | 2/3 A1 + 1/3 A2 + ¾ A3 |

  • | - | - |

I am using the following command, please let me know where am I going wrong,
lattice custom 2.95 a1 1.475 -2.56 0.0 a2 1.475 2.56 0.0 a3 0.0 0.0 4.68 &
basis 0.334 0.667 0.250 basis 0.667 0.334 0.750

PLease let me know what should be the correct way.

Thanks in advance

Regards
Swaraj Dubli

What does LAMMPS do that you don’t expect, based on the
doc page for the lattice command?

Steve