problem reading xml ONCV PSPs in abinit-8.8.2?

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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sartyukhin
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Joined: Sun Jun 03, 2018 5:00 am
Location: Italian Institute of Technology, Genova, Italy
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problem reading xml ONCV PSPs in abinit-8.8.2?

Post by sartyukhin » Sun Jun 03, 2018 5:23 am

Dear All,

I'm trying to use Abinit 8.8.2 with ONCVPSP. Аbinit is compiled with gcc 7.2.1, and statically linked to libpsml-1.1.7 and xmlf90-1.5.4 installed in /usr/local/

psml-related configure options:
--with-trio-flavor="netcdf+psml" --with-psml-incs="-I/usr/local/include" \
--with-psml-libs="/usr/local/lib/libpsml.a /usr/local/lib/libxmlf90.a -static-libgfortran

throws a "BUG" message while reading ONCV PSPs, after reading the complete PSP file e.g. http://quantum-simulation.org/potential ... BE-1.0.xml

Code: Select all

- inpspheads : Reading pseudopotential header in XML form from /home/artyukhin/BFO/pp/Bi_ONCV_PBE-1.0.xml
 Element: fpmd:species
 Element: description
 -- end Element: description
 Element: symbol
 -- end Element: symbol
 Element: atomic_number
 -- end Element: atomic_number
*** abbreviated here ***
 Element: d_ij
 -- end Element: d_ij
 Element: d_ij
 -- end Element: d_ij
 -- end Element: norm_conserving_semilocal_pseudopotential
 -- end Element: fpmd:species
 
--- !BUG
src_file: m_psxml2ab.F90
src_line: 457
mpi_rank: 0
message: |
    Cannot reach provenance level
...
 leave_new: decision taken to exit ...


Any insights are appreciated.

Kind regards,
Sergey
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sartyukhin
Posts: 2
Joined: Sun Jun 03, 2018 5:00 am
Location: Italian Institute of Technology, Genova, Italy
Contact:
Contact sartyukhin

Re: problem reading xml ONCV PSPs in abinit-8.8.2?

Post by sartyukhin » Mon Jun 04, 2018 3:46 am

The workaround that I have found is to replace "upf+fpmd" by "psp8" in the third line of the ONCV input for the pseudo and regenerate it, e.g.

Code: Select all

oncvpsp.x <Bi_ONCV_PBE-1.0.dat >Bi_ONCV_PBE-1.0.out
awk '/Begin PSPCODE8/{fl++;next}fl==1{print}' Bi_ONCV_PBE-1.0.out >Bi_ONCV_PBE-1.0.psp8

Abinit is then able to read the resulting .psp8 file.
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setten
Posts: 4
Joined: Thu May 11, 2017 11:44 am

Re: problem reading xml ONCV PSPs in abinit-8.8.2?

Post by setten » Wed Aug 15, 2018 10:06 am

your work around means you just use a psp8 pseudo. All psp8 ONCVPSP pseudos are a vailable at www.pseudo-dojo.org so there is no need to regenerate them.

the direct use of the psml format in abinit is not fully developed yet
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