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<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">Dear QE community,</span><br>
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<span class="x_ContentPasted0" style="font-size:12.0pt; color:black">TLDR: I am getting <span class="x_ContentPasted1" style="background-color:rgb(255,255,255); display:inline!important">"Error in routine cdiaghg" in</span> DFT calculations of enthalpy of formation
when using Yb.rel-pbe-spdn-kjpaw_psl.1.0.0.UPF pseudopotentials that I generated from the "atomic" code by A. <span class="x_ContentPasted0" style="border:none windowtext 1.0pt; padding:0in">Dal</span> <span class="x_ContentPasted0" style="border:none windowtext 1.0pt; padding:0in">Corso</span>. <span class="x_ContentPasted0" style="border:none windowtext 1.0pt; padding:0in">I
am wondering if including the d-orbitals in Yb is problematic or if I personally did something wrong when generating the PP's. </span> Can you please help me identify if the error could be from the pseudopotentials I generated (attached)? </span></p>
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<div><span><a href="https://uillinoisedu-my.sharepoint.com/:u:/g/personal/gebre2_illinois_edu/EZklTzwiCRJMvmrZPsC1L_sBWB5LcQcu4jz16GV-LktYOw" rel="noopener noreferrer" contenteditable="false" id="OLK_Beautified_cb04810e-666b-827d-7893-a778e7b24676" class="OWAAutoLink eScj0 WSYlv" style="padding: 0px 1px; border-radius: 2px; user-select: all; background-color: rgb(243, 242, 241);" data-ogsc="" data-loopstyle="undefined"><img alt="" role="presentation" style="width: 16px; height: 16px; vertical-align: middle; padding: 1px 2px 2px 0px;" src="https://res-geo.cdn.office.net/assets/mail/file-icon/png/generic_16x16.png">q6_Yb.rel-pbe-spdn-kjpaw_psl.1.0.0.UPF</a></span></div>
<div><span><a href="https://uillinoisedu-my.sharepoint.com/:u:/g/personal/gebre2_illinois_edu/EfCa8cRBXJ5Ej_ZwwmndgqUBX2AqHLF7agHbQ_tX1WFcqg" rel="noopener noreferrer" contenteditable="false" id="OLK_Beautified_3d489f76-599d-e96f-6b4a-5132fe075fb7" class="OWAAutoLink eScj0 WSYlv" data-ogsc="" data-loopstyle="undefined" style="padding: 0px 1px; border-radius: 2px; user-select: all; background-color: rgb(243, 242, 241);"><img alt="" role="presentation" style="width: 16px; height: 16px; vertical-align: middle; padding: 1px 2px 2px 0px;" src="https://res-geo.cdn.office.net/assets/mail/file-icon/png/generic_16x16.png">q7_Yb.rel-pbe-spdn-kjpaw_psl.1.0.0.UPF</a></span></div>
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<span class="x_ContentPasted0" style="font-size:12.0pt; color:black">Context: <span class="x_ContentPasted0" style="border:none windowtext 1.0pt; padding:0in">I have been using pseudopotentials of the lanthanides, Sn, and P from the Quantum Espresso website
from the library psl.1.0.0.UPF for some enthalpy of formation calculations on R-Sn-P ternary systems. <span class="x_ContentPasted0" style="background:white">I have previously done DFT enthalpy of formation calculations successfully with the spn variation
of the Yb-PP that I downloaded from the QE website. A PP I generate using the Dal Corso code for the spn variation of Yb-PP also runs without problems.</span></span> </span></p>
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<span class="x_ContentPasted0" style="font-family:Calibri,sans-serif; color:black; font-size:12pt; border-width:1pt; border-style:none; border-color:windowtext; padding:0in">I noticed my calculations done with Eu.rel-pbe-<b class="x_ContentPasted0">spn</b>-kjpaw_psl.1.0.0.UPF
have stable ternaries that are not stable when I calculate using the <b class="x_ContentPasted0">spdn </b>variation of the PP. I was trying to replicate the same set of calculations with the spn and spdn PP's for Yb but could only find the spn variation online.
All the lanthanides (Ce-Lu) have spdn options in the QE website except for Yb. So I generated Yb-PP's with spdn using both QE6 and QE7, and in both cases, my DFT formation energy calculations keep giving an "Error in routine cdiaghg" error. </span><span style="font-family:Calibri,sans-serif; color:black; font-size:12pt"> </span></p>
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<span class="x_ContentPasted0 x_elementToProof" style="font-size:12.0pt; color:black; border:none windowtext 1.0pt; padding:0in">I tried a few different ways to troubleshoot the cdiag error with the spdn PP for Yb (including increasing energy cutoffs, trying
different diagonalization methods like "david" and "cg", changing diag dimension, etc.). The "Error in routine cdiaghg" persists in all cases. One possible source of this error discussed online is a bad PP. I don't know how to tell if something is wrong with
a given PP by looking at the file, but if you can kindly take a look I've attached them here. The annotations before the PP file names are the source of pseudopotentials. Ie. "q6..." is generated using QE version 6.4.1 while "q7..." is generated using QE7.0.</span><br>
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<span class="x_elementToProof" style="font-size:12.0pt; color:black; border:none windowtext 1.0pt; padding:0in">Thanks for your time and help with this! </span></p>
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<span class="x_elementToProof" style="font-size:12.0pt; color:black; border:none windowtext 1.0pt; padding:0in">Best,</span></p>
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<span class="x_elementToProof" style="font-size:12.0pt; color:black; border:none windowtext 1.0pt; padding:0in">Meba Gebre</span></p>
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Graduate student</p>
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MatSE, UIUC</p>
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<span class="x_ContentPasted0" style="font-size:12.0pt; color:black; border:none windowtext 1.0pt; padding:0in">Grazie mille for your time and help with this!</span><span style="font-size:12.0pt; color:black"> </span></p>
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<span class="x_ContentPasted0" style="font-size:12.0pt; color:black; border:none windowtext 1.0pt; padding:0in">Best,</span><span style="font-size:12.0pt; color:black"> </span></p>
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<span class="x_ContentPasted0" style="font-size:12.0pt; color:black; border:none windowtext 1.0pt; padding:0in">Mebatsion Gebre (Meba)</span><span style="font-size:12.0pt; color:black"> </span></p>
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