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.shuttlewo...@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-boun...@lists.quantum-espresso.org> *On Behalf Of > *Lorenzo > Paulatto > *Sent:* 09 August 2021 20:43 > *To:* Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > *Cc:* users@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.shuttlewo...@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.shuttlewo...@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> > > > > > > > > > > > > > > DISCLAIMER: This email is intended solely for the addressee. It may > contain private and confidential information. If you are not the intended > addressee, please take no action based on it nor show a copy to anyone. In > this case, please reply to this email to highlight the error. Opinions and > information in this email that do not relate to the official business of > Nottingham Trent University shall be understood as neither given nor > endorsed by the University. Nottingham Trent University has taken steps to > ensure that this email and any attachments are virus-free, but we do advise > that the recipient should check that the email and its attachments are > actually virus free. This is in keeping with good computing practice. > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > > users mailing list users@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > > [image: Sent from Mailspring] > DISCLAIMER: This email is intended solely for the addressee. It may > contain private and confidential information. If you are not the intended > addressee, please take no action based on it nor show a copy to anyone. In > this case, please reply to this email to highlight the error. Opinions and > information in this email that do not relate to the official business of > Nottingham Trent University shall be understood as neither given nor > endorsed by the University. 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