Dear All,
I have packed 2000 hexane molecules in a cubic cell.The geometry optimization step failed.
The status shown is,No progress with the current method.I have also tried increasing the number of iterations.Still,I end up with the same problem.
I have selected smart algorithm method for optimization.
Could someone suggest me why this step fails?
I have packed 2000 hexane molecules in a cubic cell.The geometry optimization step failed.
The status shown is,No progress with the current method.I have also tried increasing the number of iterations.Still,I end up with the same problem.
I have selected smart algorithm method for optimization.
Could someone suggest me why this step fails?
