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<p class="MsoNormal"><span style="mso-fareast-language:JA">Hi Lorenzo<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:JA"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:JA">Thank-you very much for your rapid response.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:JA"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:JA">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:JA"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:JA">My PP’s in full are here:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:JA"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:JA"><a href="https://drive.google.com/file/d/18MBgFcLuvYuVXcMbZZv-RMV1TLtaT2s-/view?usp=sharing">https://drive.google.com/file/d/18MBgFcLuvYuVXcMbZZv-RMV1TLtaT2s-/view?usp=sharing</a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:JA"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:JA">With thanks<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:JA"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:JA">Ian<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:JA"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US">From:</span></b><span lang="EN-US"> users <users-bounces@lists.quantum-espresso.org>
<b>On Behalf Of </b>Lorenzo Paulatto<br>
<b>Sent:</b> 09 August 2021 20:43<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Cc:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] pslibrary.1.0.0 - Problem generating Pt pbesol kjpaw pseudopotential (PP)<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-family:"Helvetica",sans-serif">Dear Ian,</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:"Helvetica",sans-serif">Could be related to issue #367 </span><a href="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" title="https://gitlab.com/QEF/q-e/-/issues/367"><span style="font-family:"Helvetica",sans-serif">https://gitlab.com/QEF/q-e/-/issues/367</span></a><span style="font-family:"Helvetica",sans-serif">,
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.</span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-family:"Helvetica",sans-serif">I've put the file generated by me here:
</span><a href="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" title="https://drive.google.com/file/d/18E09sS7wpiEw4xTbpQrjscEKbxq6Wzmp/view?usp=sharing"><span style="font-family:"Helvetica",sans-serif">https://drive.google.com/file/d/18E09sS7wpiEw4xTbpQrjscEKbxq6Wzmp/view?usp=sharing</span></a><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-family:"Helvetica",sans-serif">hth</span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">--<br>
<span style="font-size:10.0pt;color:gray">Lorenzo Paulatto - Paris</span><o:p></o:p></p>
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<p class="MsoNormal">On Aug 9 2021, at 9:13 pm, Shuttleworth, Ian <<a href="mailto:ian.shuttleworth@ntu.ac.uk">ian.shuttleworth@ntu.ac.uk</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">Dear all<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I am using pslibrary.1.0.0.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">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.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">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.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">The rrkjus PP works no problem. However, when I try to run the kjpaw PP I get the following error message:<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">xmlr_opentag: severe error, line too long<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> Error in routine readpp (1):<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> file ../pseudos/Pt.pbesol-n-kjpaw_psl.1.0.0.UPF not readable<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Is there an easy fix to this, or am I doing something wrong in the way I am creating the PP’s?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif">With thanks</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:16.0pt;font-family:"Lucida Handwriting";color:#00B0F0"> </span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:16.0pt;font-family:"Lucida Handwriting";color:#00B0F0">Dr Ian Shuttleworth</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif"> </span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif">School of Science and Technology</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif">Nottingham Trent University</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif">Nottingham NG11 8NS</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif">United Kingdom</span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif">Tel: +44 (0)115 848 3341</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif">E-mail:
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