Hi<br>I am extremly sorry to attach wrong code for Co. Kindly ignore it. I am attaching the correct code.<br><br>vicky singh<br><br><div class="gmail_quote">On Fri, Dec 17, 2010 at 11:09 AM, vicky singh <span dir="ltr"><<a href="mailto:kirtinandan07@gmail.com">kirtinandan07@gmail.com</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;">Hi<br>I am trying to determine the lattice parameter of hcp Co. The reported experimental results is a = 4.74 bohr c/a = 1.62 but i am getting a = 4.675 and c/a = 1.58 . I am using the GGA PP Co.pbe-nd-rrkjus.UPF which is expected to overestimate the lattice parameter as compared to LDA PP but here it is underestimating the lattice parameter by around 2%. am i doing any thing wrong or this value i should proceed with this result for my further calculation. I am attaching the input file and the plot of E vs lattice parameter. <br>
<br>Please help. Thanks in advance.<br><font color="#888888"><br>vicky singh <br>research student <br>Bangalore<br>
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