[Pw_forum] lattice parameter of Co

[vicky singh]

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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