Hi 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.
Please help. Thanks in advance. vicky singh research student Bangalore -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101217/05c02e88/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: E_vs_latt_par_compare2.pdf Type: application/pdf Size: 3599 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20101217/05c02e88/attachment-0001.pdf -------------- next part -------------- A non-text attachment was scrubbed... Name: Co.in Type: application/octet-stream Size: 795 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20101217/05c02e88/attachment-0001.obj
