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<p>Dear <span style="font-family: Tahoma, serif, EmojiFont; font-size: 12pt;">Mahmoud,</span></p>
<p><span style="font-family: Tahoma, serif, EmojiFont; font-size: 12pt;"><br>
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<p><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><span style="font-family: Tahoma, serif, EmojiFont; font-size: 12pt;"><br>
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<p>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></p>
<p><span style="font-family: Tahoma, serif, EmojiFont; font-size: 12pt;"><br>
</span></p>
<p><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><span style="font-family: Tahoma, serif, EmojiFont; font-size: 12pt;"><br>
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<p>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></p>
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</span></p>
<p><span style="font-size: medium;">Greetings,</span></p>
<p><span style="font-size: medium;">Iurii</span></p>
<p><br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
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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> 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>
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Dear QE developers,</div>
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Hi.</div>
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In the new release QE-7.1, I investigated through the example08 of PW, the example of FeO.</div>
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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>
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Any comments is highly appreciated.</div>
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With best regards,</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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Email: mpayami@aeoi.org.ir</div>
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Phone: +98 (0)21 82066504</div>
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