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Ground-state properties of N, P, As

Posted: Wed Jun 20, 2007 3:32 pm
by VitOldy
Dear Vasp users,
I'm trying to calculate enthalpies of formation of a complex compound, so I
need to know the total energies of the elemental phases. Thus I'm looking for
lattice constants/atomic positions of nitrogen molecular dimer (N); black
phosphorus (P); and alpha-As. Could anybody provide me such information.
Thank you in advance.

Ground-state properties of N, P, As

Posted: Thu Jun 21, 2007 12:00 pm
by admin
if you need the preciese energies for the formation enthalpies, you have to calculate the reference states with the PP you use for the compound calculations as well.
concerning a initial structure for the inputs, please have a look at eg. www.webelements.com or check the literature for calculated results