Modar internal command:


 nonbond

To setup the crystal cell box for periodic condition boundary.

  • Syntax
    Nonbond <argument> ...

  • Examples
    pbcbox type=orth a=64 b=63 c=62 

  • Keywords

    type=<cell type >

    Available types are:

       cubic       a=b=c  alpha=beta=gamma=90

       tetragonal   a=b    alpha=beta=gamma=90

       rectangular  a/A=b/B=c/C alpha=beta=gamma=90

       orthorhombic a,b,c   alpha=beta=gamma=90

       octahidralt   a=b=c  alpha=beta=gamma=ACOS(-1/3)

    a=<real>

    b=<real>

    c=<real>

    The cell edges length

    alpha=<real>

    beta=<real>

    gamma=<real>

    The angles of cell, currently, Modar assigns these values automatically


  • Variables exported
    none



 

 

 

 

 

 

 

 

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