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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 Paolo,</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, and many thanks for the point you mentioned.</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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<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">From: Paolo Giannozzi <paolo.giannozzi@uniud.it><br />
To: Iurii TIMROV via users <users@lists.quantum-espresso.org><br />
Date: Wed, 29 Jun 2022 14:15:30 +0200<br />
Subject: Re: [QE-users] QE-7.1 and DFT+U<br />
<div style="font-family: monospace, courier new, courier">On 6/29/22 13:44, Iurii TIMROV via users wrote:<br />
<br />
> FeO is metallic in DFT while it is insulting in nature.<br />
<br />
yes, the attitude of FeO that wants to be an insulator while DFT<br />
predicts that it is not is really insulting :-)<br />
<br />
Paolo<br />
<br />
The difference<br />
> between the new and old behaviour of QE is the starting occupations of<br />
> the Fe-3d manifold. In older versions of QE (before 7.1) the starting<br />
> occupations are hard-coded to be 6 (see PW/src/tabd.f90) while in QE7.1<br />
> the starting occupations are read from the pseudopotential (in this<br />
> particular example it is 7). It turns out that in this example different<br />
> starting occupations for Fe-3d states lead to the convergence to<br />
> different metallic ground states of FeO, but in any case both are wrong<br />
> ground states (one needs +U and to use starting_ns_eignevalue to open a<br />
> gap and thus obtain the correct ground state). But if you want to<br />
> restore the old behaviour of QE in the new version (i.e. 7.1) you need<br />
> to specify in the input the new keyword Hubbard_occ(1,1) = 6.0 and<br />
> Hubbard_occ(2,1) = 6.0 (because you have Fe1 and Fe2) - in this case the<br />
> code reads the starting occupations from the input and not from the<br />
> pseudopotential.<br />
><br />
><br />
> Greetings,<br />
><br />
> Iurii<br />
><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 />
> <a href="http://people.epfl.ch/265334" target="_blank">http://people.epfl.ch/265334</a> <<a href="http://people.epfl.ch/265334" target="_blank">http://people.epfl.ch/265334</a>><br />
> ------------------------------------------------------------------------<br />
> *From:* users <<a href="mailto:users-bounces%40lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> on behalf of<br />
> Mahmoud Payami Shabestari via users <<a href="mailto:users%40lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br />
> *Sent:* Wednesday, June 29, 2022 1:16:53 PM<br />
> *To:* <a href="mailto:users%40lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br />
> *Subject:* [QE-users] QE-7.1 and DFT+U<br />
> Dear QE developers,<br />
> Hi.<br />
> In the new release QE-7.1, I investigated through the example08 of PW,<br />
> the example of FeO.<br />
> In the release-notes, Incompatible changes, line 3, it is mentioned that<br />
> "input syntax" is changed.<br />
> But, comparing the results from qe-7.1 and qe-6.7, one notices<br />
> significant changes in the input and outputs of feo_user_ns files.<br />
> Explicitly, the starting_magnetization for O is removed in the new one.<br />
> Does it mean the default value is still zero or the code searches for a<br />
> better starting magnetization?<br />
> Any comments is highly appreciated.<br />
> With best regards,<br />
> Mahmoud Payami<br />
> NSTRI, AEOI, Tehran, Iran<br />
> Email: <a href="mailto:mpayami%40aeoi.org.ir">mpayami@aeoi.org.ir</a><br />
> Phone: +98 (0)21 82066504<br />
><br />
> _______________________________________________<br />
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<br />
--<br />
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br />
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br />
Phone +39-0432-558216, fax +39-0432-558222<br />
_______________________________________________<br />
The Quantum ESPRESSO community stands by the Ukrainian<br />
people and expresses its concerns about the devastating<br />
effects that the Russian military offensive has on their<br />
country and on the free and peaceful scientific, cultural,<br />
and economic cooperation amongst peoples<br />
_______________________________________________<br />
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<br />
users mailing list <a href="mailto:users%40lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br />
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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