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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%;">You are right.</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 have to be certain about the correct use of features in the code. Maybe I am not doing so for Hubbard_occ?!</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%;">It seems generating pseudopotentials with different occupations for Hubbard orbitals is a straightforward task for me, and then, by default the code reads it from pseudo, as mentioned in the userguide.</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%;">Bests,</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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<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: Tue, 6 Dec 2022 05:28:19 +0000<br />
Subject: Re: [QE-users] Hubbard_occ()<br />
<br />
I would try to download the latest QE version from Gitlab and try again. How do you benchmark whether the code behaves as expected or not? Do you have a reference with the older version of QE?<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> Tuesday, December 6, 2022 4:22:32 AM<br />
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br />
<b>Subject:</b> Re: [QE-users] Hubbard_occ()</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%;">The errors mentioned in previous post was a "gcc" problem and solved; please ignore it.</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 applied the bugfixes in the mentioned links, but nothing new results happened!</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%;">The fixes was all about the "-ve" and "+ve" values for Hubbard_occ.</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%;">One other question: I am not a professional user of gitlab, and I do not know how to apply the bugfixes on the fly by using something like "patch" command. Could anybody please help me in this respect?</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%;">Bests,</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><a class="OWAAutoLink" href="https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs" id="LPlnk183283" previewremoved="true">https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs</a></div>
<div><a class="OWAAutoLink" href="https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs" id="LPlnk482639" previewremoved="true">https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs</a></div>
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<div>Iurii</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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<span style="font-family:Cambria,Georgia,serif">+41 21 69 34 881</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, December 5, 2022 4:32:05 PM<br />
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br />
<b>Subject:</b> Re: [QE-users] Hubbard_occ()</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%;">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 kind prompt response.</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 used the development version of PW at gitlab, but encountered the following error message:</div>
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<div>++++++++++++++++++++++++===</div>
<div>In file included from /usr/include/bits/floatn.h(119),<br />
from /usr/include/stdio.h(406),<br />
from copy.c(3):<br />
/usr/include/bits/floatn-common.h(214): error: invalid combination of type specifiers<br />
typedef float _Float32;<br />
^</div>
<div>+++++++++++++++++++++++=====</div>
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<div>Could you please mention which files of 7.1 should be replaced from gitlab to fix the problem?</div>
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<div>Thank you in advance.</div>
<div>Best regards,</div>
<div>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: Mon, 5 Dec 2022 14:50:14 +0000<br />
Subject: Re: [QE-users] Hubbard_occ()<br />
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<div>> <span>I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ.</span></div>
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<div>There is a bug in QE-7.1. It has been fixed in the development version on Gitlab about a month ago.</div>
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<div>Iurii</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>
<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>
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<span style="font-family:Cambria,Georgia,serif">+41 21 69 34 881</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> 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, December 5, 2022 3:48:03 PM<br />
<b>To:</b> users@lists.quantum-espresso.org<br />
<b>Subject:</b> [QE-users] Hubbard_occ()</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 All,</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 am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ.</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%;">Any comment is highly appreciated.</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%;">Bests,</div>
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<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Mahmoud Payami</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">NSTRI, AEOI, Tehran, Iran</div>
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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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