Default | |

if IBRION=0 (MD) | 0 |

else | 2 |

ISIF controls whether the stress tensor is calculated. The calculation of the stress tensor is relatively time-consuming, and therefore by default switched off for ab initio MD's. Forces are always calculated.

In addition ISIF determines which degrees of freedom (ions, cell volume, cell shape) are allowed to change.

The following table shows the meaning of ISIF. At the moment cell changes are only supported for relaxations and nor fot molecular dynamics simulations.

ISIF | calculate | calculate | relax | change | change |

force | stress tensor | ions | cell shape | cell volume | |

0 | yes | no | yes | no | no |

1 | yes | trace only | yes | no | no |

2 | yes | yes | yes | no | no |

3 | yes | yes | yes | yes | yes |

4 | yes | yes | yes | yes | no |

5 | yes | yes | no | yes | no |

6 | yes | yes | no | yes | yes |

7 | yes | yes | no | no | yes |

Trace only means that only the total pressure, i.e. the line

external pressure = ... kBis correct. The individual components of the stress tensor are not reliable in that case. This switch must be used with caution.

Mon Mar 29 10:38:29 MEST 1999