Hi 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 Bangalore -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101205/f1fcaf6b/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: W-12.in Type: application/octet-stream Size: 737 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20101205/f1fcaf6b/attachment.obj
