[CPMD-list] two questions about MD

[qfzhang]

Hi,expert!
   This is my first time to send email to this mailing list. I have two question
s in MD.
   The first one is about BOMD.I want to use k points to simulate the crystal sy
stem. but when I specified the keyword MOLECULAR DYNAMICS BO in $CPMD, and used 
KPOINTS MONKHORST-PACK, I find that the electronic energy in the loop of 'force 
initialization' can never converge.I don't know why. Must I specified some speci
al keywords in the input file?
  The second is about the output file CONSTRAINTS. when I get the CONSTRAINTS fi
le. How can I get the constraint force? I have fixed the structure of distance d
ifference--DIFFER.


   best wishes
                                                   Qianfan Zhang
                                                    2007-02-23