Messages

1

General Questions and Answers / Re: how to analyse lammps trajectory file in ATK

« on: August 19, 2017, 05:31 »

The lattice parameters are defined by the following code in LAMMPS.

lattice custom $a a1 1 0 0 a2 0 1.732051 0 a3 0 0 1.361789 &
              basis 0 0 0 &
         basis 0.5 0.5 0 &
              basis 0.5 0.16666 0 &
              basis 0 0.6666 0

where a= 2.46A. a1, a2, a3 are lattice vectors and the point group symmetry given by the basis. These lattice parameters results in a graphene sheet.
I want to know this parameters for copper sheet??

2

General Questions and Answers / Re: how to analyse lammps trajectory file in ATK

« on: August 18, 2017, 08:10 »

sir i wanted to know the lattice custom command for copper slab?

a1,a2,a3

3

General Questions and Answers / how to analyse lammps trajectory file in ATK

« on: July 20, 2017, 13:25 »

I HAVE TRAJECTORY FILE OF WATER AS OUTPUT FROM LAMMPS.I WANT TO ANALYSE .HOW CAN I BRING IT TO SCRIPTGENERATOR?
thermo       100
thermo_style custom step temp pe etotal press
dump     d_trajectory all custom 100 trajectory.dat id type x y z vx vy vz
i have use this command in lammps to generate the file.