[CPMD-list] Help on cluster point group!

Fri Nov 11 05:32:12 CET 2005

Dear cpmd user:
  How to specify the point group of the cluster in the isolate box? This problem appears in my calculation of Al clusters. The geometry of candinate cluster changed much after its geometry optimization and it lose the higher symmetry. So I think it maybe related with the point group and I want to add the cluster point group in the calculation, but I don't know how to complete it! Fox example, I build a ioslated 18 angstrom cubic box and place the cluster on the center of the box. For the 5 Al atoms cluster, it's point group is <6>m2(d3h),  when I use it like this 
  POINT GROUP
  NAME=D3H
but the outfile displays that it's always wrong and change to the symmetry of the isolated  box 1(c1). So how do I to specify the point group of the Al cluster on the center of the isolate box? What shoud I do? Any advice is appreciated!
  Thanks in advance!
  Best reagrds!
  shyma
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