Hi all,
I am trying to do minimization (at 0.1 K for 10 ps with 8 ps of equilibration with 0.001 ps step size using nst hoover ensemble), of a unit cell (which has 4 molecules in it) using dl_poly_classic_1.10. I am getting error 95, even though I have used a cut-off which is less than the smallest cell axis length.
My box is given as:
====================================================
4.94530010223389 0.00000000000000 0.00000000000000
-0.00000043239743 9.89210033416748 0.00000000000000
0.11392834037542 -0.00000041450949 9.59612369537354
====================================================
I have used cutoff of 2 Angstrom.
If I change the box to something like(just added 10 Angstrom in each direction):
====================================================
14.94530010223389 0.00000000000000 0.00000000000000
-0.00000043239743 19.89210033416748 0.00000000000000
0.11392834037542 -0.00000041450949 19.59612369537354
====================================================
And use cutoff of 7 Angstrom, then the simulation works fine.
This means that there is something wrong with my box. But the box (or config file) is generated using a cif file for system I of CCDC blind test 1.
Thanks
Rahul