Qbox List

Hi,

I am trying to create QSO files from quantum-expresso website for the BLYP xc functional.

I found that upf2qso does not catch all the UPF formats.

After running upf2qso I get errors like this

$>upf2qso 5 < O.blyp-hgh.UPF
upf2qso v1.3 2011-08-03
found EOF before <PP_HEADER>
upf2qso: PeriodicTable.C:27: int PeriodicTable::z(std::string) const: Assertion `i != zmap.end()' failed.
Aborted (core dumped)


Is there another way to create the QSO?

Thanks,
Al


----
PSP from: http://www.quantum-espresso.org/wp-cont ... pz-hgh.UPF

upf2qso from: http://eslab.ucdavis.edu/software/index.htm

Al,
Unfortunately Qbox cannot currently use HGH pseudopotentials. The translation program therefore only deals with norm-conserving potentials.
Note that, if you are interested in looking at this issue, the implementation of HGH potentials should not be too complicated in Qbox. I'd be glad to help if anyone is interested in this project.
Best
Francois

Thanks for the answer, the HGH PSP seems very transferable on systems beyond biorganic molecules and solvents,

In the future of the project we may be interested in to contribute to add this feature, we will see

If you are interested in the oxygen potential, we have obtained very good results using the HSCV pseudopotential at http://fpmd.ucdavis.edu/potentials/O/O_HSCV_PBE-1.0.xml
(this is built using the PBE functional). For an example of result obtained with this potential, see e.g. the water dimer geometry calculation at http://fpmd.ucdavis.edu/reference/waterdimer/index.htm (with comparison with the NIST CCCDBD database).