[Pw_forum] hgh to UPF

[Layla Martin-Samos]

Dear Carsten most of the HGH pseudo are now available in upf format at
http://www.quantum-espresso.org/?page_id=190 just filter by PP
LIBRARY.

cheers

Layla

2013/2/28 Carsten <qwcarsten at gmail.com>:
>>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.
>>
>> -------------- next part --------------
>> A non-text attachment was scrubbed...
>> Name: zr.in
>> Type: application/octet-stream
>> Size: 220 bytes
>> Desc: not available
>> Url :
> http://www.democritos.it/pipermail/pw_forum/attachments/20110920/06321aae/attachment.obj
>
>> -------------- next part --------------
>>
>>
>> ---
>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>
> i'm trying to convert a couple of .hgh pseudopotential files to upf2
> format using upftools/cpmd2upf.
> i understand that i need to setup a input file that contains the
> filename of the hgh. could someone point me to any documentation about
> cpmd2upf and a working example? that would be most helpful.
>
> Thank you very much in advance,
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum