sorry, i think i was not clear about the reported value of the cohesive energy of W, Ni, Al and Ta . It is the experimental result from kittel. I need to calculate the cohesive energy of W, Ni, Al and Ta and not Fe.
with regards vicky singh On Fri, Dec 17, 2010 at 2:42 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote: > On 12/17/2010 06:47 AM, vicky singh wrote: > > sorry for late reply. so what is your suggestion for getting the > > accurate value for cohesive energy for W. I also tried another BCC > > material Ta and its cohesive energy is also more than 22% higher than > > the reported value (kittel). > > Which kind of value? Is it from experimental results, from HF, DFT, or > more sophisticated calculations? Have you tried bcc iron, > for instance? I think that for this material you would be able to find > many DFT results to compare with in the literature. > In order to get a well converged value there are many critical points to > take care of in the calculation, especially that for the atom. There has > been several discussions about that in the last month on the forum, and > for sure many others earlier. Please take a few minutes to browse the > archives. > > > GS > > > But when i calculated the cohesive energy for FCC Ni and Al the > > difference from experimental result is around 6 % (on the higher side) > > > > Thanks in advance > > > > Vicky singh > > Bangalore > -- > > Gabriele Sclauzero, EPFL SB ITP CSEA > PH H2 462, Station 3, CH-1015 Lausanne > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101217/aa35d261/attachment.htm
