Hi,
Is a converter available for transforming the pseudopotentials as outputted by either FHI98PP or OPIUM into the QBox XML format?
Thanks,
Nichols A. Romero
pseudopotential
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fgygi
- Site Admin
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Re: pseudopotential
Conversion programs from the FHI format and from the PWSCF format are being developed. Opium should be considered as well. Creaing an XML species document requires the values of the pseudopotential on a linear mesh for all angular momenta. The corresponding pseudo atomic orbitals should also be available on a linear mesh. Note that the orbitals should be u(r), not r*u(r), i.e. the l=0 orbital is finite at r=0. The following document gives more details about the species.xsd XML Schema:
http://www.quantum-simulation.org/schem ... schema.pdf
http://www.quantum-simulation.org/schem ... schema.pdf
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fgygi
- Site Admin
- Posts: 167
- Joined: Tue Jun 17, 2008 7:03 pm
Re: pseudopotential
The conversion programs qso2upf and upf2qso can be used to convert pseudopotentials from the quantum-simulation.org (QSO) format (used by Qbox) to the UPF format used by Quantum Espresso (and back). The programs are available at http://eslab.ucdavis.edu/software/index.htm