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<p><font style="font-family: Tahoma, serif, "EmojiFont";" size="2" face="Tahoma" color="black"><span style="font-size:16px;font-weight:normal;">> However, suppose the Hubbard atom is Ce, "[Xe]6s2 4f1 5d1" with two localized incomplete orbitals of Ce-4f and
Ce-5d. Then how can one specify the starting_ns_eigenvalue for both of them with l=3 and l=2?</span></font><br>
</p>
<p><br>
</p>
<p>This is currently not possible to do (not implemented). starting_ns_eigenvalue changes only the eigenvalues of the occupation matrix corresponding to the first Hubbard channel.</p>
<p><br>
</p>
<p>Note that applying +U to two Hubbard channels of the same atomic type is a relatively new feature, and hence many things are not supported for this case (like the issue mentioned about).</p>
<p><br>
</p>
<p><font style="font-family: Tahoma, serif, "EmojiFont";" size="2" face="Tahoma" color="black"><span style="font-size:16px;font-weight:normal;">> It seems that the second localized orbital is treated as "background part" and accidentally(?!) the eigenvectors
of its nod-degenerate eigenvalues are set to 1.0 !</span></font><br>
</p>
<p><br>
</p>
<p>The second Hubbard channel can be called "background", but it is nothing but just the second channel. The populations of the first and second Hubbard channels are initialized in the code (PW/src/<span>init_ns</span>.f90) and I do not really understand what
is "accidental". If you want to have more precise answers, you should be more specific.
<br>
</p>
<p><br>
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<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><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> Friday, August 12, 2022 7:48:32 AM<br>
<b>To:</b> Mahmoud Payami Shabestari; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom</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%;">
It seems that the second localized orbital is treated as "background part" and accidentally(?!) the eigenvectors of its nod-degenerate eigenvalues are set to 1.0 !</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%;">
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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: "Mahmoud Payami Shabestari" <mpayami@aeoi.org.ir><br>
To: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br>
Date: Fri, 12 Aug 2022 07:32:05 +0430<br>
Subject: Re: [QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom<br>
<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 Stefano,</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%;">
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 for your detailed explanation for the Fe case.</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%;">
However, suppose the Hubbard atom is Ce, "[Xe]6s2 4f1 5d1" with two localized incomplete orbitals of Ce-4f and Ce-5d. Then how can one specify the starting_ns_eigenvalue for both of them with l=3 and l=2?</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 in advance.</div>
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</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%;">
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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<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
From: Stefano de Gironcoli <degironc@sissa.it><br>
To: Mahmoud Payami Shabestari via users <users@lists.quantum-espresso.org><br>
Date: Thu, 11 Aug 2022 21:19:56 +0200<br>
Subject: Re: [QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom<br>
<div>suppose your Hubbard atom of type 1 is an Fe ( U on 3d orbitals)..., then</div>
<div>starting_ns_eigenvalue(3,1,1)=1.0 overwrites the third eigenvalue of the occupations with spin=1 (up) to 1.0</div>
<div>starting_ns_eigenvalue(4,1,1)=0.3 overwrites the forth eigenvalue of the occupations with spin=1 (up) to 0.3</div>
<div>starting_ns_eigenvalue(5,2,1)=0.0 overwrites the fifth eigenvalue of the occupations with spin=2 (dw) to 0.0</div>
<div>the other elements are left unchanged.</div>
<div>In general at the first iteration the code computes the occupation matrix ns, diagonalizes it, overwrites the eigenvalues if required in input and then calculates the output ns matrix from the (overwritten) eigenvalue decomposition.</div>
<div>if you specify more starting_ns_eigenvalue lines for a given atomic type the code will apply all of them independently</div>
<div>stefano</div>
<div>On 11/08/22 21:00, Mahmoud Payami Shabestari via users wrote:</div>
<blockquote cite="mid:WC20220811190034.640C2C@aeoi.org.ir" type="cite">
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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>
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0); font-weight: 400; font-style: normal; background: rgba(0, 0,
0, 0) none repeat scroll 0% 0%;">
Hi. I would like to use the starting_ns_eigenvalue()=1.0 for two different localized orbitals of the same atom. I do not have problem in the HUBBARD card, but I do not know how to use starting_ns_eigenvalue()=1.0 for different orbital angular momenta of the
same atom.</div>
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0); font-weight: 400; font-style: normal; background: rgba(0, 0,
0, 0) none repeat scroll 0% 0%;">
Any comments is highly appreciated.</div>
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0); font-weight: 400; font-style: normal; background: rgba(0, 0,
0, 0) none repeat scroll 0% 0%;">
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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 Payami</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>
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0); font-weight: 400; font-style: normal; background: rgba(0, 0,
0, 0) none repeat scroll 0% 0%;">
</div>
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---------------------------------------</div>
<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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Email: <a class="moz-txt-link-abbreviated" href="mailto:mpayami@aeoi.org.ir">mpayami@aeoi.org.ir</a></div>
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Phone: +98 (0)21 82066504</div>
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