H2 example with PAW pseudopotential and spinorbital effects

Moderators: torrent, jzwanzig

Post Reply
miro_ilias
Posts: 10
Joined: Thu Jul 19, 2018 8:18 pm

H2 example with PAW pseudopotential and spinorbital effects

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.
Attachments
H2_paw.in
(2.67 KiB) Downloaded 40 times
H2_paw.out
(855 Bytes) Downloaded 42 times
out.err
(1.37 KiB) Downloaded 39 times
out.log
(4.62 KiB) Downloaded 41 times
H2_paw.files.in
(80 Bytes) Downloaded 39 times

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: H2 example with PAW pseudopotential and spinorbital effects

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

User avatar
gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: H2 example with PAW pseudopotential and spinorbital effects

Post 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.

Post Reply