<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body>
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Dear </span><span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Mahmoud,</span></p>
<p><span style="font-family: Tahoma, serif, EmojiFont; font-size: 12pt;"><br>
</span></p>
<p><span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">> ...</span><span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">is reproducible using QE-7.1, and found out that it
is "YES" !</span></p>
<p><span style="font-family: Tahoma, serif, EmojiFont; font-size: 12pt;"><br>
</span></p>
<p><font face="Tahoma, serif, EmojiFont" size="3"><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">This is good news! We carefully tested the new syntax before the v7.1 release and all seemed ok. But if there are
any issues in the </span></font><font face="Tahoma, serif, EmojiFont"><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">future</span></font><font face="Tahoma, serif, EmojiFont" size="3"><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;"> please
report them on this forum, thanks.</span></font></p>
<p><font face="Tahoma, serif, EmojiFont" size="3"><br>
</font></p>
<p><font face="Tahoma, serif, EmojiFont" size="3"><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Greetings,</span></font></p>
<p><font face="Tahoma, serif, EmojiFont" size="3"><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Iurii</span></font></p>
<p><br>
</p>
<div id="Signature">
<div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, Helvetica, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">--<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 size="3" face="'Times New Roman', Times, serif" color="808080"><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><br>
</div>
<span style="font-family:Cambria,Georgia,serif"></span><font color="808080"></font><span style="font-family:Cambria,Georgia,serif"></span>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><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>
<span style="font-family:Cambria,Georgia,serif"></span>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<span style="font-family:Cambria,Georgia,serif"></span><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><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Mahmoud Payami Shabestari <mpayami@aeoi.org.ir><br>
<b>Sent:</b> Wednesday, June 29, 2022 7:22:43 PM<br>
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] QE-7.1 and DFT+U</font>
<div> </div>
</div>
<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%;">
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%;">
Thank you so much for your detailed explanation.</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%;">
Now I feel good with the new input syntax, but I think I have to explore more abilities.</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>By the way, I checked if the results of the reference:</div>
<div><a href="https://arxiv.org/abs/2108.12758" id="LPlnk615050" previewinformation="1" previewremoved="true" rel="noopener noreferrer" style="font-family: Tahoma, serif, EmojiFont;" target="_blank">https://arxiv.org/abs/2108.12758</a></div>
<div> </div>
<div>is reproducible using QE-7.1, and found out that it is "YES" !</div>
<div>So, I am mostly convinced that in the new release the "hard-coded" has been promoted to the "easy-coded"</div>
<div>without any significant changes in the code.</div>
<div> </div>
<div>Thank you so much for your patience.</div>
<div> </div>
<div>Best Wishes,</div>
<div>Mahmoud</div>
<div> </div>
</div>
<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%;">
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">
</div>
</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">
<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" < @lists.quantum-espresso.org><br>
Date: Wed, 29 Jun 2022 16:29:58 +0000<br>
Subject: Re: [QE-users] QE-7.1 and DFT+U<br>
<br>
<style style="display:none;" type="text/css"><!-- P {margin-top:0;margin-bottom:0;} -->
</style>
<div dir="ltr" id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;">
<div>Dear <span style="font-family: Tahoma, serif, EmojiFont; font-size: 12pt;">Mahmoud,</span></div>
<div> </div>
<div><span style="font-family: Tahoma, serif, EmojiFont; font-size: 12pt;">Please have a look at the new documentation in QE/Doc/Hubbard_input.pdf.</span></div>
<div> </div>
<div><font face="Tahoma, serif, EmojiFont" size="3">In the new </font><font face="Tahoma, serif, EmojiFont">input</font><font face="Tahoma, serif, EmojiFont" size="3"> you need to specify to which manifold you are applying the Hubbard U correction. For Uranium
it could be 5f or 6d or both. So if you want to apply U to 6d states then the input syntax is:</font></div>
<div><span style="font-family: Tahoma, serif, EmojiFont;">HUBBARD {atomic}</span><br style="font-family: Tahoma, serif, EmojiFont;">
<span style="font-family: Tahoma, serif, EmojiFont;">U U1-6d 4.0</span><br style="font-family: Tahoma, serif, EmojiFont;">
<span style="font-family: Tahoma, serif, EmojiFont;">U U2-6d 4.0</span></div>
<div> </div>
<div><span style="font-family: Tahoma, serif, EmojiFont;">If instead you want to apply U to 5f states then:</span></div>
<div><span style="font-family: Tahoma, serif, EmojiFont;">HUBBARD {atomic}</span><br style="font-family: Tahoma, serif, EmojiFont;">
<span style="font-family: Tahoma, serif, EmojiFont;">U U1-5f 4.0</span><br style="font-family: Tahoma, serif, EmojiFont;">
<span style="font-family: Tahoma, serif, EmojiFont;">U U2-5f 4.0</span></div>
<div> </div>
<div><span style="font-family: Tahoma, serif, EmojiFont;">If you want to apply U to both then</span></div>
<div><span style="font-family: Tahoma, serif, EmojiFont;">HUBBARD {atomic}</span><br style="font-family: Tahoma, serif, EmojiFont;">
<span style="font-family: Tahoma, serif, EmojiFont;">U U1-5f 4.0</span></div>
<div><span style="font-family: Tahoma, serif, EmojiFont;">U U1-6d 4.0</span><br style="font-family: Tahoma, serif, EmojiFont;">
<span style="font-family: Tahoma, serif, EmojiFont;">U U2-5f 4.0</span></div>
<div><span style="font-family: Tahoma, serif, EmojiFont;">U U2-6d 4.0</span></div>
<div><span style="font-family: Tahoma, serif, EmojiFont;">Of course the value of U should be different for 5f and 6d manifolds.</span></div>
<div> </div>
<div><font face="Tahoma, serif, EmojiFont">From our experience, "ortho-atomic" Hubbard projectors are more accurate than "atomic". Note that when one changes the projector type also the value of U changes.</font></div>
<div> </div>
<div><font face="Tahoma, serif, EmojiFont">The value of U can be computed from first-principles using the HP code: </font><span style="font-size: 12pt;"><a class="OWAAutoLink" href="https://www.sciencedirect.com/science/article/pii/S0010465522001746" id="LPlnk616084" previewremoved="true">https://www.sciencedirect.com/science/article/pii/S0010465522001746</a></span></div>
<div>However, currently the HP code cannot be used to compute U when there are two (or more) Hubbard channels per atomic type.</div>
<div> </div>
<div>Please let us know if there are still any issues with the new Hubbard input syntax (in this case provide the full input and output files).</div>
<div> </div>
<div>Greetings,</div>
<div>Iurii</div>
<div> </div>
<div id="Signature">
<div dir="ltr" id="divtagdefaultwrapper" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, Helvetica, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<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>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<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> Wednesday, June 29, 2022 4:34:44 PM<br>
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] QE-7.1 and DFT+U</font>
<div> </div>
</div>
<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%;">
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%;">
Thank you so much for your comments.</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%;">
In trying to run my case using QE-7.1,</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 get the error message:</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>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine card_hubbard (1):<br>
Hubbard atom name missing or wrong or too long<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> </div>
<div>While I have prepared the input similar to that of example:</div>
<div> </div>
</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>HUBBARD {atomic}<br>
U U1 4.0<br>
U U2 4.0</div>
<div> </div>
<div>where U1 and U2 are two kinds of U atoms in 1k-AFM.</div>
<div> </div>
<div>Should I add something more in the input?</div>
<div> </div>
<div>Thank you in advance.</div>
<div> </div>
<div>Best regards,</div>
<div>Mahmoud</div>
<div> </div>
</div>
<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%;">
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">
</div>
</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">
<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: Wed, 29 Jun 2022 14:01:39 +0000<br>
Subject: Re: [QE-users] QE-7.1 and DFT+U<br>
<br>
<style style="display:none;" type="text/css"><!-- P {margin-top:0;margin-bottom:0;} -->
</style>
<div dir="ltr" id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;">
<div>Dear <span style="font-family: Tahoma, serif, EmojiFont; font-size: 12pt;">Mahmoud,</span></div>
<div> </div>
<div>> <a href="https://arxiv.org/abs/2108.12758" id="LPlnk615050" previewinformation="1" previewremoved="true" rel="noopener noreferrer" style="font-family: Tahoma, serif, EmojiFont;" target="_blank">https://arxiv.org/abs/2108.12758</a></div>
<div> </div>
<div>Thank you for this reference! I am going to read it. </div>
<div> </div>
<div><span style="font-family: Tahoma, serif, EmojiFont;">> You argue that since O atom is not magnetic, the starting_magnetization for that atom is taken to be zero.</span></div>
<div> </div>
<div>I was not precise enough. I meant for FeO, while in general this might not be the case (I don't have much experience with this though).</div>
<div> </div>
<div>In the older versions of QE the starting_magnetization for O was 0.0. And the calculations were converging to the solution where the magnetic moments on O are zero. That's why I removed starting_magnetization for O in the new example which means that the
default value of 0.0 is used for O. I tried to specify the finite value of starting_magnetization for O in FeO but still the calculation convergences to the solution where the magnetic moments on O are zero.</div>
<div> </div>
<div><span style="font-family: Tahoma, serif, EmojiFont;">> By "hard-coded" I do not understand what you mean.</span></div>
<div> </div>
<div>I mean that it is implemented in the routine PW/src/tabd.f90 in the older version of QE and that it was not possible to change these parameters from the input file. In contrast, in QE7.1 the starting atomic occupations of Hubbard atoms can be controlled
from the input (but by default they are read from the pseudopotentials).</div>
<div> </div>
<div>Greetings,</div>
<div>Iurii</div>
<div> </div>
<div id="Signature">
<div dir="ltr" id="divtagdefaultwrapper" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, Helvetica, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<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>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<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> Wednesday, June 29, 2022 3:38:54 PM<br>
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] QE-7.1 and DFT+U</font>
<div> </div>
</div>
<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%;">
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-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">
<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 argue that since O atom is not magnetic, the starting_magnetization for that atom is taken to be zero.</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 would like to attract your attention to the work:</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%;">
<a href="https://arxiv.org/abs/2108.12758" target="_blank">https://arxiv.org/abs/2108.12758</a></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%;">
in which it is shown that the GS of UO2 is obtained for non-zero starting_magnetization of O-atom.</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 check the results from QE-7.1 of my inputs (of course in new syntax) of the above work to see if I get the same results. Otherwise, the occupations were wrongly dependent on the starting_magnetization of O-atoms, and now it is bug-fixed. By "hard-coded"
I do not understand what you mean.</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>
<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%;">
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>
<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>
<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 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%;">
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">
</div>
</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">
<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: Wed, 29 Jun 2022 11:44:03 +0000<br>
Subject: Re: [QE-users] QE-7.1 and DFT+U<br>
<br>
<style style="display:none;" type="text/css"><!-- P {margin-top:0;margin-bottom:0;} -->
</style>
<div dir="ltr" id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;">
<div>Dear <span style="font-family: Tahoma, serif, EmojiFont; font-size: 12pt;">Mahmoud,</span></div>
<div> </div>
<div><span style="font-family: Tahoma, serif, EmojiFont;">> Explicitly, the starting_magnetization for O is removed in the new one. Does it mean the default value is still zero or the code searches for a better starting magnetization?</span></div>
<div> </div>
<div>O atoms are nonmagnetic so that's why <span style="font-family: Tahoma, serif, EmojiFont; font-size: 12pt;">starting_magnetization for O was removed. </span></div>
<div> </div>
<div><span style="font-family: Tahoma, serif, EmojiFont;">> But, comparing the results from qe-7.1 and qe-6.7, one notices significant changes in the input and outputs of feo_user_ns files.</span></div>
<div> </div>
<div>FeO is metallic in DFT while it is insulting in nature. The difference between the new and old behaviour of QE is the starting occupations of the Fe-3d manifold. In older versions of QE (before 7.1) the <font size="3">starting occupations are hard-coded
to be 6 (see PW/src/tabd.f90</font><font size="3">) while in QE7.1 the starting occupations are read from the </font>pseudopotential (in this particular example it is 7). It turns out that in this example different starting occupations for Fe-3d states lead
to the convergence to different metallic ground states of FeO, but in any case both are wrong ground states (one needs +U and to use starting_ns_eignevalue to open a gap and thus obtain the correct ground state). But if you want to restore the old behaviour
of QE in the new version (i.e. 7.1) you need to specify in the input the new keyword Hubbard_occ(1,1) = 6.0 and <span style="font-size: 12pt;">Hubbard_occ(2,1) = 6.0 (because you have Fe1 and Fe2) </span><span style="font-size: 12pt;">- in this case the code
reads the starting occupations from the input and not from the pseudopotential. </span><span style="font-size: medium;"> </span></div>
<div> </div>
<div><span style="font-size: medium;">Greetings,</span></div>
<div><span style="font-size: medium;">Iurii</span></div>
<div> </div>
<div id="Signature">
<div dir="ltr" id="divtagdefaultwrapper" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, Helvetica, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<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>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<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> Wednesday, June 29, 2022 1:16:53 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] QE-7.1 and DFT+U</font>
<div> </div>
</div>
<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%;">
Dear QE 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%;">
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%;">
In the new release QE-7.1, I investigated through the example08 of PW, the example of FeO.</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%;">
In the release-notes, Incompatible changes, line 3, it is mentioned that "input syntax" is changed.</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%;">
But, comparing the results from qe-7.1 and qe-6.7, one notices significant changes in the input and outputs of feo_user_ns files.</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%;">
Explicitly, the starting_magnetization for O is removed in the new one. Does it mean the default value is still zero or the code searches for a better starting magnetization?</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 comments is highly appreciated.</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%;">
With best regards,</div>
<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%;">
<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>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">
</div>
<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>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">
</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">
</div>
</div>
</div>
</blockquote>
</div>
</div>
</blockquote>
</div>
</div>
</blockquote>
</div>
</div>
</body>
</html>