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
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
