<div dir="ltr"><div dir="ltr">Dear experts!<div><br></div><div>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.</div>
<div><br></div><div>The following is what I think I should do: (correct me if I'm wrong!)</div><div><br></div><div>1. doing separate vc-relax calculation at each pressure</div><div>2. comparing the optimized cell_parameters at each pressure to see when the structure changes</div>
<div><br></div><div>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</div><div><br></div><div>Thanks in advance</div><div><br></div><div><br>
</div></div>-- <br><div dir="ltr">Amin Torabi<br>Ph.D. Student<br>Chemistry Department<br><i>The</i> University <i>of</i> Western Ontario<br>London, On Canada, N6A 5B7<br>
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