[Pw_forum] hgh to UPF

[Paolo Giannozzi]

On Sep 20, 2011, at 14:22 , giacsport at libero.it wrote:

> Is there a .hgh to .UPF pseudo converter?

the answer to all questions like "is there a converter from
format X to .UPF" is invariably "if it is not mentioned, there
isn't any, and you are welcome to contribute one"
(something that nobody ever does). However ...

Recently the cpmd2upf converter has been extended to HGH
pseudopotentials. The conversion works by projecting onto
a radial logarithmic grid, so it may introduce minor numerical
differences  wrt CPMD results. From the first tests, differences
seem to be sufficiently small and should not affect the physics
(or the chemistry). The new converter is available in the SVN
version of QE: see http://qe-forge.org/scm/?group_id=10

After conversion, it is convenient to generate the atomic
(pseudo-)orbitals using code ld1.x. Attached is an example
of ld1.x input for Zr: it reads the converted file Zr-q12.UPF,
and (among other things) produces an output UPF file Zr.wfc.UPF,
containing (pseudo-)orbitals and (pseudo-)charge density. You can
directly use the latter file, but I prefer to replace the <PP_PSWFC>
and <PP_RHOATOM> fields in the converted file with those of
the output UPF file. You will need to edit the "number_of_wfc"
field as well. Please carefully check if everything is working properly!

P.

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---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222