Hello all,
I am doing equilibration on workpiece atoms(Cu) having three types viz. boundary atoms, thermostat atoms and newtonian atoms. thermostat and boundary atoms have same thickness equal to one lattice unit of Cu. Boundary layer is fixed.
However while equilibration, atoms are getting lost as shown in fig. attached.
Suggestion required!!!
Thanks in advance.
Hi,
Firstly can I suggest the judicious use of Occam’s razor.
I would suggest that you build a block of atoms with full periodic boundaries, and find out what the lattice parameter that this potential file gives you for zero pressure at 300K.
Alternatively, build under pbc, then change the boundaries later.
Nigel
hello,
As suggested, I equilibrated with NPT for equilibrium lattice parameter. However for different starting lattice constant, different Eq. lattice parameter is coming out at the end of run. How is then to select the lattice parameter??
As suggested, I equilibrated with NPT for equilibrium lattice parameter. However for different starting lattice constant, different Eq. lattice parameter is coming out at the end of run. How is then to select the lattice parameter??