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<p class="MsoNormal"><span lang="EN-US">Dear Matteo<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thanks for your reply! I will try it.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">BTW, I am using QE6.3, but it didn’t include hp.x.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">LIANG Xiongyi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Postdoctoral Fellow<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">City University of Hong Kong<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="border:none;padding:0cm"><b><span lang="EN-US">From: </span>
</b><span lang="EN-US"><a href="mailto:matteo.cococcioni@unipv.it">Matteo Cococcioni</a><br>
<b>Sent: </b>2020</span>年<span lang="EN-US">9</span>月<span lang="EN-US">23</span>日<span lang="EN-US"> 16:29<br>
<b>To: </b><a href="mailto:users@lists.quantum-espresso.org">Quantum ESPRESSO users Forum</a><br>
<b>Subject: </b>Re: [QE-users] two U values for the same element in a system</span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US">Dear Xiongyi,</span><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US">just list the two Fe atoms as of different kind, for example Fe1 and Fe2, obviously corresponding to the same pseudopotential. Then you can use two different values for Hubbard_U. If you don't know which values to use,
keep in mind that the hp.x code of the QE distribution, allows you to compute them, through linear response.
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<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US">Best regards,</span></p>
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<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US">Matteo</span></p>
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<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US">Il giorno mer 23 set 2020 alle ore 03:50 LEUNG Clarence <<a href="mailto:liangxy123@hotmail.com">liangxy123@hotmail.com</a>> ha scritto:</span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">Dear QE users,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">Recently, I want to study the electronic properties of Prussian blue, NaFe[Fe(CN)6].<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">It is noted that there are two kind of Fe atom (Fe1 high spin state and Fe2 low spin state).<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">How can I set two different U value for Fe1 and Fe2?<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">Many thanks.<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">Best regards,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">LIANG Xiongyi<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US">Matteo Cococcioni</span></p>
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<p class="MsoNormal"><span lang="EN-US">Department of Physics</span></p>
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<p class="MsoNormal"><span lang="EN-US">University of Pavia<br>
Via Bassi 6, I-27100 Pavia, Italy<br>
tel +39-0382-987485</span></p>
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<p class="MsoNormal"><span lang="EN-US">e-mail <a href="mailto:lucio.andreani@unipv.it" target="_blank">
matteo.cococcioni@unipv.it</a></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
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