Dear All,
I made a MD for 10 PS and set the temperature to 600K. The system is equiibrated well within this 10 PS, and now I restarted it by copying CONTCAR to POSCAR. But i find that the temperature starts going do 1deg. can anyone helps me find out where it is going wrong.
MK
MD Restart Pbm
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kmkumar
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MD Restart Pbm
Last edited by kmkumar on Sun Nov 24, 2013 11:56 pm, edited 1 time in total.
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admin
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MD Restart Pbm
maybe the velocities (2nd block of data in CONTCAR) are so small? please check
Last edited by admin on Mon Dec 02, 2013 4:14 pm, edited 1 time in total.