[Pw_forum] Atom Mass in vc-relax or relaxation
okunoyukihiro2000 at yahoo.co.jp
Thu Sep 6 17:50:48 CEST 2007
Dear PW Users.
I want to optimize the lattice parameter and internal atomic position, so I choose
In the relaxation , can I change atomic mass arbitrary instead of true atom mass?
In the test calculation, I had changed the mass of the system and get almost same
lattice parameter and atomic internal position.
Does not relative relation of crystal coordinate of atoms depend on their mass ?
And if some atoms have heavy mass and does not move, and then they cause the difficulties of conversence,
is it one way to set same masses for all atoms to improve the conversence?
Yukihiro Okuno okunoyukihiro2000 at yahoo.co.jp
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