[Pw_forum] cohesive energy of tungsten
kirtinandan07 at gmail.com
Fri Dec 17 14:55:08 CET 2010
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.
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
> > 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
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