[Octopus-users] UPF pseudopotentials
xavier at tddft.org
Tue Mar 30 10:54:03 WEST 2010
You might still have to remove one extra line (that is not mentioned in
the specifications), but octopus 3.2.0 reads the pseudopotentials
correctly and gives corrects results (for all the pseudos we tested).
I would still recommend you to verify the output to check that the lmax
and lloc are properly read and compare the results with pwscf for some
simple systems (just the atomic systems are enough).
On Mon, 29 Mar 2010, ivan marri wrote:
> Dear all,
> I would like to ask you if the new version of octopus (3.2.0)
> correctly reads the UPF pseudopotential generated using the ld1.x
> program (quantum espresso package).
> Octopus-users mailing list
> Octopus-users at tddft.org
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