[Pw_forum] lattice parameter of Co

vicky singh kirtinandan07 at gmail.com
Fri Dec 17 06:57:01 CET 2010

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
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