[Pw_forum] Pressure-induced phase transition

[Amin Torabi]

Dear experts!

Forgive me for my naive question... but I am interested in pressure-induced
phase transitions of diborane. Could you please have a look at my input
file, attached to this message.

The following is what I think I should do: (correct me if I'm wrong!)

1. doing separate vc-relax calculation at each pressure
2. comparing the optimized cell_parameters at each pressure to see when the
structure changes

I am wondering how I can use the enthalpy or unit cell volume at each
pressure to make sure that a phase transition has occurred

Thanks in advance


-- 
Amin Torabi
Ph.D. Student
Chemistry Department
*The* University *of* Western Ontario
London, On Canada, N6A 5B7
Phone: 519-661-2111 Ext: 87871
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