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

Mon Aug 9 22:07:29 CEST 2021

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<mailto: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://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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