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Re: [lammps-users] Regarding Periodicity in Z-direction for HCP crystal
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Re: [lammps-users] Regarding Periodicity in Z-direction for HCP crystal


From: Steve Plimpton <sjplimp@...24...>
Date: Thu, 27 Jul 2017 08:39:20 -0600

The periodicity Q is also a function or you box
size.  Unless the z dim on the box is a multiple
of c, then your lattice is not commensurate with
the box.

Steve

On Wed, Jul 26, 2017 at 11:57 AM, Sharma MD <sa.md.dtm@...24...> wrote:
Hello all,
I am simulating Be system of particles whose lattice is described below(HCP). Z-dimension is kept in periodic. As a rule if any dimension is in periodicity, it should be defined in such a way that it should be in integral multiple of the lattice constant in that dimension. I used a multiple of 'variable c' (18.134 nm) but atoms are getting unstable. I want to know which variable multiple should be used for z-dimension to be periodic.

variable a equal 2.2568
variable b equal $a*sqrt(3.0)
variable c equal $a*1.5682

lattice custom 1.0 a1 $a 0.0 0.0 &
               a2 0.0 $b 0.0 &
               a3 0.0 0.0 $c &
               basis 0.0 0.0 0.0 &
               basis 0.5 0.5 0.0 &
               basis 0.0 0.33333333 0.5 &
               basis 0.5 0.83333333 0.5


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