[CPMD-list] How to determine the space group of md result using NPT ensemble?

[osirixu-cpmd at yahoo.com.cn]

Dear cpmders,

     Although we could calculate the crystal parameters by the average geometry from the equilibrated md trajectory, I usually find it is difficult to determine the space group of the final equilibrated system, especially when proton disorder is involved, e.g. in ice. Would any one here please teach me a way?
     
     BTW, are there articles or books talking detaily about this issue? 
     
     Thank you a million!
     Sincerely yours,
       Rex


		
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