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
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VitOldy
Ground-state properties of N, P, As
Last edited by VitOldy on Wed Jun 20, 2007 3:32 pm, edited 1 time in total.
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Ground-state properties of N, P, As
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
concerning a initial structure for the inputs, please have a look at eg. www.webelements.com or check the literature for calculated results
Last edited by admin on Thu Jun 21, 2007 12:00 pm, edited 1 time in total.