[Pw_forum] Pw_forum Digest, Vol 48, Issue 71

Nicola Marzari nicola.marzari at materials.ox.ac.uk
Tue Jun 28 18:58:50 CEST 2011

Thanks Deyu Lu - it looks like

1) the converter fhi2ups might have been changed in the last 5 years,
but now things work properly

2) we should remove O.pbe-mt.UPF from the pseudo table, and replace it
with a O.pbe-mt-new.UPF, that is your O.cpi.UPF.

Paolo, what do you think?

As a side comment - wonderful work. This is really precious.


On 6/28/11 3:48 PM, Deyu Lu wrote:
> Thank Nicola and Paolo for the reply. I did some further tests.
> The oxygen psp (both fhi form and input file) was downloaded from http://www.abinit.org/downloads/psp-links/gga_fhi. In the previous
> test, I converted fhi to UPF directly. Following Nicola's suggestion,
> I regenerated the cpi file with 08-O.GGA.ini using fhi98pp. The output
> (O.cpi) is converted to UPF using fhi2upf. The mesh of the new psp (O.cpi.UPF) starts from 7.81250000000E-04, the same as 08-O.PBE.fhi.UPF, but is slightly different from 7.81252980657E-04 in
> O.pbe-mt.UPF. The resulting lattice constant is 4.633 A, consistent with what I found before.
> In the attachment, I include the input/output using O.pbe-mt.UPF (2.d) and O.cpi.UPF (10.d).
> Best
> Deyu

Prof Nicola Marzari    Department of Materials    University of Oxford
Chair of Materials Modelling  Director, Materials Modelling Laboratory
nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM

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