Thursday, 4 November 2021

You are using the Gamma-point only version with more than one k-point or some other non Gamma k-point: error in vasp calculation

This error "You are using the Gamma-point only version with more than one k-point or some other non Gamma k-point: error in vasp calculation" may occur in vasp calculation, if you are using wrong executable. 

You may know that there are three different executable are created when you compile the VASP code. 

vasp_gam

vasp_std

vasp_ncl

When to use these different executable is written given in this blog. 

Now let us come to the reason for the error. You may have used vasp_gam (or vasp_ncl) with more than 1 k-points (given in KPOINTS input file). 

So, check the KPOINTS file. If you use more than one k-point in KPOINTS file, you may need to use vasp_std executable.


 ----------------------------------------------------------------------------- 

|                                                                             |

|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |

|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |

|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |

|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |

|     E        R   R    R   R    O     O  R   R                               |

|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |

|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |

|                                                                             |

|      You are using the Gamma-point only version with more than one k-point  |

|      or some other non Gamma k-point   )                                    |

|                                                                             |

 ----------------------------------------------------------------------------- 

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