[QE-users] pslibrary.1.0.0 - Problem generating Pt pbesol kjpaw pseudopotential (PP)

[Lorenzo Paulatto]

Dear Ian,
Could be related to issue #367 https://gitlab.com/QEF/q-e/-/issues/367 (https://link.getmailspring.com/link/8738EDA2-D567-427E-9CB8-8E0D7195249C@getmailspring.com/0?redirect=https%3A%2F%2Fgitlab.com%2FQEF%2Fq-e%2F-%2Fissues%2F367&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D), the library that read XML files has been replaced recently and may have problems with some specific case, but usually it can be easily solved. I could regenerate the pseudopotentials from the input you sent, but it works perfectly fine for me with QE 6. and 6.8. If you can send the actual file that fails, we can have a look.

I've put the file generated by me here: https://drive.google.com/file/d/18E09sS7wpiEw4xTbpQrjscEKbxq6Wzmp/view?usp=sharing (https://link.getmailspring.com/link/8738EDA2-D567-427E-9CB8-8E0D7195249C@getmailspring.com/1?redirect=https%3A%2F%2Fdrive.google.com%2Ffile%2Fd%2F18E09sS7wpiEw4xTbpQrjscEKbxq6Wzmp%2Fview%3Fusp%3Dsharing&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
hth
--
Lorenzo Paulatto - Paris
On Aug 9 2021, at 9:13 pm, Shuttleworth, Ian <ian.shuttleworth at ntu.ac.uk> wrote:
>
> Dear all
>
>
> I am using pslibrary.1.0.0.
>
> I have created the pbesol pseudopotentials (PP’s) for Pt using ld1.x compiled from qe-6.7 - in serial form using gfortran - and the “. ../make_ps” approach outlined in the file AAREADME which comes bundled with pslibrary_1.0.0.
>
> Using this code I have created the two PP files – kjpaw and rrkjus – and which are in part attached. I have only attached the first 200 lines of each file, which I hope is enough to show what the problem is. I have done this to conform to the size of posting criteria of this list, but I can supply the full files if required.
>
> The rrkjus PP works no problem. However, when I try to run the kjpaw PP I get the following error message:
>
>
>
> xmlr_opentag: severe error, line too long
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine readpp (1):
> file ../pseudos/Pt.pbesol-n-kjpaw_psl.1.0.0.UPF not readable
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>
> Is there an easy fix to this, or am I doing something wrong in the way I am creating the PP’s?
>
>
> With thanks
>
> Dr Ian Shuttleworth
>
> School of Science and Technology
> Nottingham Trent University
> Nottingham NG11 8NS
> United Kingdom
>
> Tel: +44 (0)115 848 3341
> E-mail: ian.shuttleworth at ntu.ac.uk (https://link.getmailspring.com/link/8738EDA2-D567-427E-9CB8-8E0D7195249C@getmailspring.com/2?redirect=mailto%3Aian.shuttleworth%40ntu.ac.uk&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
>
>
>
>
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