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[lammps-users] Error in designing
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[lammps-users] Error in designing


From: Sanghamitra Debroy <sang.debroy@...24...>
Date: Wed, 3 Jun 2015 14:31:06 +0530

Dear sir,
I want to generate  graphene on nickel - structure. I  have tried to use Vmd  but I got error
ERROR


MOLECULE DESTROYED BY FATAL ERROR!  Use resetpsf to start over.

I have written the code in Lammps in order to generate a simulation box containg graphene on Nickel. But may be there is some error. If I am making (z= 0 1) for graphene two layer of graphene are getting generated so I have kept it 0.5. I am also getting the tensile strength values wrong.
can you please help.

The code is given below

units        metal
atom_style    atomic
echo both
boundary    p p p
dimension 3

lattice         custom 2.46 a1 1  0  0  a2 0 1.73203 0 a3 0.0 0.0 3.35 basis 0 0 0  basis 0.5 0.16666666666666666 0 basis 0.5 0.5 0 basis 0 0.6666666666666666 0
region        upper block 0.5 15 0.5 10 -0.5 0.5

lattice         fcc 3.52
region        lower block 0 11 0 12  1 6
region        whole union 2 upper lower

create_box    2 whole
lattice         custom 2.4595 a1 1  0  0  a2 0 1.73203 0 a3 0.0 0.0 3.35 basis 0 0 0  basis 0.5 0.16666666666666666 0 basis 0.5 0.5 0 basis 0 0.6666666666666666 0
create_atoms    1 region upper

lattice     fcc 3.52  orient x 1 1 1 orient y 1 -1 0 orient z 1 1 -2

create_atoms    1 region lower



Thanks & Regards,
Sanghamitra Debroy,
Indian Institute of Technology, Hyderabad 
Phone no. 07569098994
               sang.debroy@...24...
Andhra Pradesh, India