[Pw_forum] tempp shoot up problem in CP
amarsingh122014 at rediffmail.com
Mon Feb 5 16:01:06 CET 2018
Dear Friends,I am trying to do CP-MD on a small unit (10 atoms, to start with) following the steps recommended in different examples/user guide. Everything converges fine for achieving electronic ground state and ion relaxation. As soon as I start CP dynamics with verlet, tempp starts to shoot up and never get close to 0K.I tried varying emass/cutoff/ but did not help much. Will be thankful for any suggestion. thanksAmarDMGRU, Chennai
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