Qbox List

Hi everyone,

I'm trying to convert a NORMCONS PP file used in quantum-espresso to the xml file used in Qbox. However, when I use the upf2qso to convert it, it shows me the following error:

" upf2qso v1.4 2014-02-24
found EOF before <PP_HEADER>
upf2qso: PeriodicTable.C:27: int PeriodicTable::z(std::string) const: Assertion `i != zmap.end()' failed.
Aborted"

Could anyone help me on this please?

The QE PP file can be found here: http://www.quantum-espresso.org/wp-cont ... mt_fhi.UPF

Thanks,
Lesheng Li

Hi Lesheng,
The current version of upf2qso can only read the old UPF format. The new UPF format is quite different (especially in the way it uses XML attributes) and we will need to implement another version of upf2qso.
In the meantime, if you don't have a specific reason to use that particular oxygen potential, I would recommend using the following norm-conserving (HSCV) PBE potential for oxygen:

http://fpmd.ucdavis.edu/potentials/O/O_HSCV_PBE-1.0.xml

This potential has been extensively tested in simulations of water and ice (see e.g. http://dx.doi.org/10.1021/ct2000952 )

Other HSCV potentials are available at http://fpmd.ucdavis.edu/potentials

Francois

Thanks, I'll have a look.

Best,
Lesheng Li

fgygi wrote:Hi Lesheng,
The current version of upf2qso can only read the old UPF format. The new UPF format is quite different (especially in the way it uses XML attributes) and we will need to implement another version of upf2qso.
In the meantime, if you don't have a specific reason to use that particular oxygen potential, I would recommend using the following norm-conserving (HSCV) PBE potential for oxygen:

http://fpmd.ucdavis.edu/potentials/O/O_HSCV_PBE-1.0.xml

This potential has been extensively tested in simulations of water and ice (see e.g. http://dx.doi.org/10.1021/ct2000952 )

Other HSCV potentials are available at http://fpmd.ucdavis.edu/potentials

Francois