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<p class="MsoNormal">Dear all<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am using pslibrary.1.0.0.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<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>
<p class="MsoNormal"><o:p> </o:p></p>
<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>
<p class="MsoNormal"><o:p> </o:p></p>
<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>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">xmlr_opentag: severe error, line too long<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p>
<p class="MsoNormal"> Error in routine readpp (1):<o:p></o:p></p>
<p class="MsoNormal"> file ../pseudos/Pt.pbesol-n-kjpaw_psl.1.0.0.UPF not readable<o:p></o:p></p>
<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<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>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;mso-fareast-language:ZH-CN">With thanks<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Lucida Handwriting";color:#00B0F0;mso-fareast-language:ZH-CN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Lucida Handwriting";color:#00B0F0;mso-fareast-language:ZH-CN">Dr Ian Shuttleworth<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black;mso-fareast-language:ZH-CN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;mso-fareast-language:ZH-CN">School of Science and Technology<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;mso-fareast-language:ZH-CN">Nottingham Trent University<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;mso-fareast-language:ZH-CN">Nottingham NG11 8NS<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;mso-fareast-language:ZH-CN">United Kingdom<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;mso-fareast-language:ZH-CN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black;mso-fareast-language:ZH-CN">Tel: +44 (0)115 848 3341</span><span style="font-family:"Verdana",sans-serif;color:black;mso-fareast-language:ZH-CN"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black;mso-fareast-language:ZH-CN">E-mail:
</span><span lang="EN-US" style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black;mso-fareast-language:ZH-CN"><a href="mailto:ian.shuttleworth@ntu.ac.uk"><span lang="IT">ian.shuttleworth@ntu.ac.uk</span></a></span><span lang="IT" style="font-family:"Verdana",sans-serif;color:black;mso-fareast-language:ZH-CN"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black;mso-fareast-language:ZH-CN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:ZH-CN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Univers",sans-serif;mso-fareast-language:EN-GB"><img border="0" width="624" height="133" style="width:6.5in;height:1.3888in" id="Picture_x0020_33" src="cid:image002.png@01D78D5B.15FECF00" alt="SAT signature"></span><span style="mso-fareast-language:ZH-CN"><o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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