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
