[Pw_forum] cohesive energy of tungsten

vicky singh kirtinandan07 at gmail.com
Sun Dec 5 07:23:13 CET 2010


I am trying to calculate the cohesive energy for tungsten. the code is
attached. I am able to get the lattice parameter of 3.19 ang while
experimental is 3.16 angs. Then i calculated the cohesive energy of w by
calculating the energy of isolated w atom by changing  lattice parameter up
to 25. I got the cohesive energy of 11.1 ev/atom while reported value is 8.9
ev/atom. This is way too high. can anybody help me. I have varied the K
point as well as The E_cut but no advantage.

vicky singh
research student
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