Dear All,
I am minimizing the energy of a gyroid filled with FCC lattice atoms.
When I use sss boundary conditions the energy gets minimized nicely.
However, when I use ppp boundary conditions, potential energy in the 0th step comes out to be infinite and pxx, pyy and pzz become “nan”.
I am attaching data, potential and input script files with this mail
Could anyone help me
Regards
Sivashankar
Au.eam.alloy (296 KB)
gyroid_data (515 KB)
in.begin (620 Bytes)
Dear All,
I am minimizing the energy of a gyroid filled with FCC lattice atoms.
When I use sss boundary conditions the energy gets minimized nicely.
However, when I use ppp boundary conditions, potential energy in the 0th
step comes out to be infinite and pxx, pyy and pzz become "nan".
I am attaching data, potential and input script files with this mail
Could anyone help me
have you checked for overlapping atoms?
specifically at the overlapping boundaries.
axel.