External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)
Moderators: ebousquet, bxu
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miro_ilias
- Posts: 10
- Joined: Thu Jul 19, 2018 8:18 pm
Post
by miro_ilias » Sun Jul 12, 2020 9:22 pm
Hello,
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
--- !ERROR
src_file: m_pspheads.F90
src_line: 519
mpi_rank: 0
message: |
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 ?
Files are attached.
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Attachments
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H2_paw.in- (2.67 KiB) Downloaded 362 times
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- H2_paw.out
- (855 Bytes) Downloaded 368 times
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- out.err
- (1.37 KiB) Downloaded 372 times
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- out.log
- (4.62 KiB) Downloaded 372 times
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- H2_paw.files.in
- (80 Bytes) Downloaded 382 times
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ebousquet
- Posts: 469
- Joined: Tue Apr 19, 2011 11:13 am
- Location: University of Liege, Belgium
Post
by ebousquet » Mon Jul 13, 2020 11:59 am
Dear Miro,
In my remember Abinit do not read the UPF format, somebody might correct me if not...
Best wishes,
Eric
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gmatteo
- Posts: 291
- Joined: Sun Aug 16, 2009 5:40 pm
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by gmatteo » Fri Sep 25, 2020 6:20 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.
