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I dowloaded https://www.quantum-espresso.org/upf_fi ... .1.0.0.UPF
PAW full-relativistic potential for H atom and tried test calculation with H2 molecule in box.
I got error related to to reading the pseudopotential
list-directed I/O syntax error, unit 1024, file /u/milias/Work/qch/projects/open-collection/theoretical_chemistry/software_runs/abinit/runs/H2_in_box/paw/H.rel-pbe-kjpaw_psl.1.0.0.UPF
Does abinit work with this kind of pseudopotentials ?
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In my remember Abinit do not read the UPF format, somebody might correct me if not...
- Posts: 291
- Joined: Sun Aug 16, 2009 5:40 pm
Abinit can only read UPF1 files, the UPF2 format is not supported.
Moreover it's not possible to use PAW or Ultrasoft pseudopotentials from QE, even if they are given in UPF1 format.
For PAW calculations with Abinit, you can use the JTH table available at http://www.pseudo-dojo.org/
Abinit and QE implement the PAW formalism in a different way and this is reflected in the information that is stored in the PAW files.