Hi I am extremly sorry to attach wrong code for Co. Kindly ignore it. I am attaching the correct code.
vicky singh On Fri, Dec 17, 2010 at 11:09 AM, vicky singh <kirtinandan07 at gmail.com>wrote: > 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/20101217/75e642b1/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: Co-4.75.in Type: application/octet-stream Size: 833 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20101217/75e642b1/attachment.obj
