[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
****************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110714/718bfa9b/attachment.htm 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input.rtf
Type: application/rtf
Size: 2053 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110714/718bfa9b/attachment.rtf