>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,
