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exercises:2016_ethz_mmm:geometry_optimization

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exercises:2016_ethz_mmm:geometry_optimization [2016/02/03 09:54] 127.0.0.1 external edit |
exercises:2016_ethz_mmm:geometry_optimization [2016/02/25 12:06] (current) sclelia |
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====== Geometry Optimization ====== | ====== Geometry Optimization ====== | ||

- | In this exercise you will run a geometry optimization calculation, for two Xe atoms placed at distance $r=3.00Å$. | + | In this exercise you will run a geometry optimization calculation, for two Kr atoms placed at distance $r=3.00Å$. |

=== 1. Step === | === 1. Step === | ||

Line 20: | Line 20: | ||

&NONBONDED | &NONBONDED | ||

&LENNARD-JONES | &LENNARD-JONES | ||

- | atoms Xe Xe | + | atoms Kr Kr |

- | EPSILON [K_e] 232 | + | EPSILON [K_e] 164.56 |

- | SIGMA [angstrom] 3.98 | + | SIGMA [angstrom] 3.601 |

RCUT [angstrom] 25.0 | RCUT [angstrom] 25.0 | ||

&END LENNARD-JONES | &END LENNARD-JONES | ||

&END NONBONDED | &END NONBONDED | ||

&CHARGE | &CHARGE | ||

- | ATOM Xe | + | ATOM Kr |

CHARGE 0.0 | CHARGE 0.0 | ||

&END CHARGE | &END CHARGE | ||

Line 45: | Line 45: | ||

&COORD | &COORD | ||

UNIT angstrom | UNIT angstrom | ||

- | Xe 0 0 0 | + | Kr 0 0 0 |

- | Xe 3 0 0 | + | Kr 3 0 0 |

&END COORD | &END COORD | ||

&END SUBSYS | &END SUBSYS | ||

Line 74: | Line 74: | ||

=== 5. Step: Checking the energy === | === 5. Step: Checking the energy === | ||

- | In the geopt.out file you have a list of energies, one for each geometry optimization step that was performed. The overall energy should decrease, untill the minimum. | + | In the geopt.out file you have a list of energies, one for each geometry optimization step that was performed. The overall energy should decrease, until the minimum. |

To check it, you can simply search the geopt.out file with the ''grep'' command: | To check it, you can simply search the geopt.out file with the ''grep'' command: | ||

<code> | <code> |

exercises/2016_ethz_mmm/geometry_optimization.txt · Last modified: 2016/02/25 12:06 by sclelia

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