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

Wed Aug 11 16:08:56 CEST 2021

Just overwrite the 6.7 version of upflib/xmltools.f90 with the latest one,
recompile, regenerate the pseudopotential.

Paolo

On Mon, Aug 9, 2021 at 10:08 PM Shuttleworth, Ian <
ian.shuttleworth at ntu.ac.uk> wrote:

> Hi Lorenzo
>
>
>
> Thank-you very much for your rapid response.
>
>
>
> Your PP works with my install of qe-6.7 suggesting there could be
> something wrong with my build of ld1.x, or with the xml in qe-6.7 as you
> have outlined. I will now upgrade to 6.8 but it would still be beneficial
> to see how this could be fixed for 6.7, as the rest of my investigation has
> been carried out in 6.7.
>
>
>
> My PP’s in full are here:
>
>
>
>
> https://drive.google.com/file/d/18MBgFcLuvYuVXcMbZZv-RMV1TLtaT2s-/view?usp=sharing
>
>
>
> With thanks
>
>
>
> Ian
>
>
>
> *From:* users <users-bounces at lists.quantum-espresso.org> *On Behalf Of *Lorenzo
> Paulatto
> *Sent:* 09 August 2021 20:43
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Cc:* users at lists.quantum-espresso.org
> *Subject:* Re: [QE-users] pslibrary.1.0.0 - Problem generating Pt pbesol
> kjpaw pseudopotential (PP)
>
>
>
> Dear Ian,
>
> Could be related to issue #367 https://gitlab.com/QEF/q-e/-/issues/367
> <https://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Flink.getmailspring.com%2Flink%2F8738EDA2-D567-427E-9CB8-8E0D7195249C%40getmailspring.com%2F0%3Fredirect%3Dhttps%253A%252F%252Fgitlab.com%252FQEF%252Fq-e%252F-%252Fissues%252F367%26recipient%3DdXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%253D&data=04%7C01%7Cian.shuttleworth%40ntu.ac.uk%7C70e38876ca8b4056765c08d95b6dfed4%7C8acbc2c5c8ed42c78169ba438a0dbe2f%7C1%7C0%7C637641350248595687%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=Q8PgpC%2FCG0JMXMtEPtEvZUQXyG6kaS365wOxhEPmJYA%3D&reserved=0>,
> 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://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Flink.getmailspring.com%2Flink%2F8738EDA2-D567-427E-9CB8-8E0D7195249C%40getmailspring.com%2F1%3Fredirect%3Dhttps%253A%252F%252Fdrive.google.com%252Ffile%252Fd%252F18E09sS7wpiEw4xTbpQrjscEKbxq6Wzmp%252Fview%253Fusp%253Dsharing%26recipient%3DdXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%253D&data=04%7C01%7Cian.shuttleworth%40ntu.ac.uk%7C70e38876ca8b4056765c08d95b6dfed4%7C8acbc2c5c8ed42c78169ba438a0dbe2f%7C1%7C0%7C637641350248605643%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=s5QaKwoZgqPtWDbTCM8sy0qZ0czjaKFnqdJO3GhH5PY%3D&reserved=0>
>
>
>
> 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.
>
>
>
>
>
>
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> 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:
>
>
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> xmlr_opentag: severe error, line too long
>
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>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>
>      Error in routine readpp (1):
>
>
>
>      file ../pseudos/Pt.pbesol-n-kjpaw_psl.1.0.0.UPF not readable
>
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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> Is there an easy fix to this, or am I doing something wrong in the way I
> am creating the PP’s?
>
>
>
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> With thanks
>
>
>
>
>
>
>
> Dr Ian Shuttleworth
>
>
>
>
>
>
>
> School of Science and Technology
>
>
>
> Nottingham Trent University
>
>
>
> Nottingham NG11 8NS
>
>
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> United Kingdom
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> Tel: +44 (0)115 848 3341
>
>
>
> E-mail: ian.shuttleworth at ntu.ac.uk
> <https://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Flink.getmailspring.com%2Flink%2F8738EDA2-D567-427E-9CB8-8E0D7195249C%40getmailspring.com%2F2%3Fredirect%3Dmailto%253Aian.shuttleworth%2540ntu.ac.uk%26recipient%3DdXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%253D&data=04%7C01%7Cian.shuttleworth%40ntu.ac.uk%7C70e38876ca8b4056765c08d95b6dfed4%7C8acbc2c5c8ed42c78169ba438a0dbe2f%7C1%7C0%7C637641350248605643%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=1G4U15uckg%2F0UsaF1LbNnekReVRj6riNL1DJo7f7zv4%3D&reserved=0>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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