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/20110717/188de3cf/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/20110717/188de3cf/attachment.rtf