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.<br><br>
with regards<br>vicky singh <br><br><div class="gmail_quote">On Fri, Dec 17, 2010 at 2:42 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div class="im">On 12/17/2010 06:47 AM, vicky singh wrote:<br>
> sorry for late reply. so what is your suggestion for getting the<br>
> accurate value for cohesive energy for W. I also tried another BCC<br>
> material Ta and its cohesive energy is also more than 22% higher than<br>
> the reported value (kittel).<br>
<br>
</div>Which kind of value? Is it from experimental results, from HF, DFT, or<br>
more sophisticated calculations? Have you tried bcc iron,<br>
for instance? I think that for this material you would be able to find<br>
many DFT results to compare with in the literature.<br>
In order to get a well converged value there are many critical points to<br>
take care of in the calculation, especially that for the atom. There has<br>
been several discussions about that in the last month on the forum, and<br>
for sure many others earlier. Please take a few minutes to browse the<br>
archives.<br>
<font color="#888888"><br>
<br>
GS<br>
</font><div class="im"><br>
> But when i calculated the cohesive energy for FCC Ni and Al the<br>
> difference from experimental result is around 6 % (on the higher side)<br>
><br>
> Thanks in advance<br>
><br>
> Vicky singh<br>
> Bangalore<br>
</div>--<br>
<div><div></div><div class="h5"><br>
Gabriele Sclauzero, EPFL SB ITP CSEA<br>
PH H2 462, Station 3, CH-1015 Lausanne<br>
<br>
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