pspheads.F90 error on PAW dataset (xml files)  [SOLVED]

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

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AlexandrePy
Posts: 2
Joined: Tue Oct 03, 2017 8:34 pm

pspheads.F90 error on PAW dataset (xml files)

Post by AlexandrePy » Tue Oct 03, 2017 9:03 pm

Hello everyone,

I am currently running a few tests on the wurtzite ZnO, and after a few runs with the norm-conservative pseudopotentials without any problem I switched to the PAW method.
Well, I tried to. I downloaded the GGA-JTH.xml files from the Abinit website (https://www.abinit.org/downloads/PAW2) and tried to launch a first run.

However, Abinit return a peculiar error message when it tries to read the input files:
--- !ERROR
src_file: inpspheads.F90
src_line: 528
mpi_rank: 0
message: |
Bad real number in item 1 of list input
...


I am quite new to Abinit (first post on the forum by the way), and after looking for a similar case on the forum I could not find anything.
From what I understood, it has something to do with the inpspheads.F90 file, which I did not modify.
The line 526-528 of this file reads:
! Handle IO error
10 continue
MSG_ERROR(errmsg))


The error certainly comes from me, though I cannot tell what went wrong.
If it helps, you can find enclosed the input file I used.
Here is what the .files file contains:
testZnO_PAW.in
testZnO_PAW.out
testZnO_PAWi
testZnO_PAWo
testZnO_PAWtmp
O.GGA_PBE-JTH.xml
Zn.GGA_PBE-JTH.xml


Thanks a lot for taking a look at my problem !
Attachments
testZnO_PAW.in
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AlexandrePy
Posts: 2
Joined: Tue Oct 03, 2017 8:34 pm

Re: pspheads.F90 error on PAW dataset (xml files)  [SOLVED]

Post by AlexandrePy » Wed Oct 04, 2017 6:24 pm

[Update]

After a bit of time, I downloaded the PAW datasets from the same link (just to be sure), and... it actually worked this time.
Although I still do not really understand what happened with the first datasets, I guess the problem is solved.

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