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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Dear Iurii,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Hi, and thanks for your reply.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">I inspected the case more carefully, and found out that in generating the FR-USPP we have to properly distribute the Hubbard electrons on (l-1/2) and (l+1/2) orbitals.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Thank you again,</div>
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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Mahmoud</div>
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<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">From: Iurii TIMROV via users <users@lists.quantum-espresso.org><br />
To: Mahmoud Payami Shabestari <mpayami@aeoi.org.ir>, "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br />
Date: Thu, 18 Aug 2022 12:29:22 +0000<br />
Subject: Re: [QE-users] QE-7.1 does not support NCPP<br />
<br />
As usual, could you send please all the needed files to reproduce the error?<br />
<br />
Iurii<br />
<br />
--<br />
Dr. Iurii TIMROV<br />
Senior Research Scientist<br />
Theory and Simulation of Materials (THEOS)<br />
Swiss Federal Institute of Technology Lausanne (EPFL)<br />
CH-1015 Lausanne, Switzerland<br />
+41 21 69 34 881<br />
http://people.epfl.ch/265334
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<div dir="ltr" id="divRplyFwdMsg"><font color="#000000" face="Calibri, sans-serif" style="font-size:11pt"><b>From:</b> Mahmoud Payami Shabestari <mpayami@aeoi.org.ir><br />
<b>Sent:</b> Thursday, August 18, 2022 9:16:32 AM<br />
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br />
<b>Subject:</b> Re: [QE-users] QE-7.1 does not support NCPP</font>
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<div>Dear Iurii,</div>
<div> </div>
<div>Hi.</div>
<div>The bug-fix:</div>
<div><a href="https://gitlab.com/QEF/q-e/-/merge_requests/1948/diffs">https://gitlab.com/QEF/q-e/-/merge_requests/1948/diffs</a></div>
<div>solved the problem for NCPP, but the following problem is appeared for Full-Rel USPP:</div>
<div> </div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br />
Error in routine offset_atom_wfc (1):<br />
Hubbard manifold with zero occupations is not allowed<br />
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> </div>
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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Best regards,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Mahmoud</div>
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<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;"> </div>
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<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">From: Iurii TIMROV via users <users@lists.quantum-espresso.org><br />
To: Mahmoud Payami Shabestari <mpayami@aeoi.org.ir>, "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br />
Date: Mon, 15 Aug 2022 17:02:21 +0000<br />
Subject: Re: [QE-users] QE-7.1 does not support NCPP<br />
<br />
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<div>There are two solutions:</div>
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<li>In the pseudo that you use capitalize the atomic labels (2p -> 2P)</li>
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<div> or</div>
<div> 2. Use the fixed version of the code: <a class="OWAAutoLink" href="https://gitlab.com/QEF/q-e/-/merge_requests/1948/diffs" id="LPlnk290676" previewremoved="true">https://gitlab.com/QEF/q-e/-/merge_requests/1948/diffs</a></div>
<div> </div>
<div>HTH</div>
<div> </div>
<div>Iurii</div>
<div> </div>
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<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br />
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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<div dir="ltr" id="divRplyFwdMsg"><font color="#000000" face="Calibri, sans-serif" style="font-size:11pt"><b>From:</b> Mahmoud Payami Shabestari <mpayami@aeoi.org.ir><br />
<b>Sent:</b> Monday, August 15, 2022 2:00:52 PM<br />
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br />
<b>Subject:</b> Re: [QE-users] QE-7.1 does not support NCPP</font>
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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Dear Iurii,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Hi.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Thank you so much for your reply.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">As you suggested, I uploaded the input, output, and PP to google drive:</div>
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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;"><a href="https://drive.google.com/file/d/17_qAiCmq4G7ZrhcdR0jmeliTjZEQLMnR/view?usp=sharing">https://drive.google.com/file/d/17_qAiCmq4G7ZrhcdR0jmeliTjZEQLMnR/view?usp=sharing</a></div>
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<div>Thank you in advance.</div>
<div>Best regards,</div>
<div>mahmoud</div>
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<div>Please provide the input and output files of your calculations so that we can investigate the issue (e.g. using the public Google Drive repository).</div>
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<div>Iurii</div>
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<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0"><font color="808080" face="'Times New Roman', Times, serif" size="3">--<br />
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br />
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0"><font color="808080" face="'Times New Roman', Times, serif" size="3"><span style="font-family:Cambria,Georgia,serif">Theory and Simulation of Materials (THEOS)</span></font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0"><span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font color="808080" style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0"><font color="808080" face="'Times New Roman', Times, serif" size="3"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br />
<span style="font-family:Cambria,Georgia,serif">+41 21 69 34 881</span></font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0"><a href="http://people.epfl.ch/265334" id="LPNoLP" tabindex="0"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a></div>
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<div dir="ltr" id="divRplyFwdMsg"><font color="#000000" face="Calibri, sans-serif" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Mahmoud Payami Shabestari via users <users@lists.quantum-espresso.org><br />
<b>Sent:</b> Monday, August 15, 2022 12:10:30 PM<br />
<b>To:</b> users@lists.quantum-espresso.org<br />
<b>Subject:</b> [QE-users] QE-7.1 does not support NCPP</font>
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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Dear QE-7.1 Developers,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Kindly, I tried to test norm-conserving PP with QE-7.1, but in the process of reading the PP information the following error appears:</div>
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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">%%%%%%%%%%%%%%</div>
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<div> Error in routine offset_atom_wfc (1):<br />
Mismatch between the requested and available manifolds</div>
<div>%%%%%%%%%%%%%%%%%%%%%</div>
<div> </div>
<div>I would be grateful for any solution for this problem.</div>
<div> </div>
<div>Best regards,</div>
<div>Mahmoud Payami</div>
</div>
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<div id="signature" style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">NSTRI, AEOI, Tehran, Iran
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<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Email: mpayami@aeoi.org.ir</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Phone: +98 (0)21 82066504</div>
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