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> Now I added J value too since U+J supports noncollinear calculation. But vc-relax calculation gives 'forces in the DFT+U+J scheme are not implemented' error. (Here I'm trying to apply self-consistent procedure for Hubbard and J parameters)<br>
<br>
As you can see, it is not implemented<br>
<br>
> How can I overcome this problem to compute U and J parameter with hp.x code if it is possible? (like U and V)<br>
<br>
This is a different issue. Calculation of J is not implemented in the HP code. Either implement it or you can try to use the finite difference approach to compute J (using Hubbard_beta), but this is not easy since often there are convergence issues and you
would need to write a postprocessing code .<br>
<br>
Iurii<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>
http://people.epfl.ch/265334<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Mustafa Özgür <mustafaozgr@hotmail.com><br>
<b>Sent:</b> Thursday, February 9, 2023 2:07:02 PM<br>
<b>To:</b> Iurii TIMROV; users@lists.quantum-espresso.org<br>
<b>Subject:</b> Ynt: Zero occupations of Hubbard levels</font>
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Hi Iurii,</div>
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<br>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
I used <span style="background-color:rgb(255, 255, 255);display:inline !important" class="ContentPasted5">
ultra soft pps<span class="ContentPasted5"> <span style="background-color:rgb(255, 255, 255);display:inline !important" class="ContentPasted6">from quantum espresso website. S</span></span></span>calar relativistic for 'vc-relax' - 'relax' and full relativistic
'scf' - 'nscf'. </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0">
Problem is solved by removing 'lforcet' tag from nscf input. However It is not giving "eband, Ef (eV) = ** **" energy output anymore in nscf output file.<br class="ContentPasted0">
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted1">
Now I added J value too since U+J supports noncollinear calculation. <span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">But vc-relax calculation gives 'forces in the DFT+U+J scheme are not implemented' error. (Here
I'm trying to apply self-consistent procedure for Hubbard and J parameters</span><span class="ContentPasted4" style="color: rgb(34, 34, 34); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 15px; font-weight: 300; display: inline !important;">)</span></div>
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<br>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted1">
How can I overcome this problem to compute <span class="elementToProof ContentPasted1 ContentPasted2" style="font-size:12pt;margin:0px;background-color:rgb(255, 255, 255)">U and J parameter with hp.x code if it is possible? (like U and V)</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted1 ContentPasted7">
<a href="https://drive.google.com/file/d/1fLyD3OvXiM3w1i2dMfJDpd6_BUBRHlqp/view?usp=share_link" id="OWA0809cd37-6e4c-e69f-5a6f-da4f2a76fdb5" class="OWAAutoLink" contenteditable="true" style="pointer-events: auto;">https://drive.google.com/file/d/1fLyD3OvXiM3w1i2dMfJDpd6_BUBRHlqp/view?usp=share_link</a><br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted1 ContentPasted7">
<br>
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Regards,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted1">
Mustafa.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<span style="font-size:small;font-family:Arial, Helvetica, sans-serif;margin:0px;color:rgb(136, 136, 136)" class="ContentPasted3">Mustafa Ozgur</span><br class="ContentPasted3">
<span style="font-size:small;font-family:Arial, Helvetica, sans-serif;margin:0px;color:rgb(136, 136, 136)" class="ContentPasted3">PhD Student</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<span style="font-size:small;font-family:Arial, Helvetica, sans-serif;margin:0px;color:rgb(136, 136, 136)" class="ContentPasted3">ESOGU, Turkey</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Gönderen:</b> Iurii TIMROV <iurii.timrov@epfl.ch><br>
<b>Gönderildi:</b> 8 Şubat 2023 Çarşamba 20:04<br>
<b>Kime:</b> Mustafa Özgür <MustafaOzgr@hotmail.com>; Iurii TIMROV <iurii.timrov@epfl.ch>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Konu:</b> Re: Zero occupations of Hubbard levels</font>
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<p>Dear Mustafa,</p>
<p><br>
</p>
<p>I do not mange to reproduce your problem. <br>
</p>
<p><br>
</p>
<p>I have used the latest development version of Quantum ESPRESSO (QE) from Gitlab (downloaded on 8 February 2023). Also, I changed somewhat your input file to make it run faster and also I used norm-conserving fully-relativistic pseudopotentials from the PseudoDojo
library (because I do not know which ones you used). Please try to reproduce my results using the latest development version of QE. Here are all the files:</p>
<p><a href="https://drive.google.com/drive/folders/1vWriLf_IZge___Zs9Oh_eQsEECpwy7f7?usp=share_link" class="x_OWAAutoLink">https://drive.google.com/drive/folders/1vWriLf_IZge___Zs9Oh_eQsEECpwy7f7?usp=share_link</a></p>
<p><br>
</p>
<p>If this works, then try once again for your input file using the same <span>development version of</span> QE. Please note that there are some inaccuracies in the syntax in your input file, so please pay attention to this and fix it.
<br>
</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<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>
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<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>
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<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>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Tuesday, February 7, 2023 12:45:02 PM<br>
<b>To:</b> Mustafa Özgür; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Zero occupations of Hubbard levels</font>
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<p>Indeed there seems to be a problem. We will investigate this issue and will come back to you ASAP.</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<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>
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<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>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Mustafa Özgür <mustafaozgr@hotmail.com><br>
<b>Sent:</b> Tuesday, February 7, 2023 11:34:51 AM<br>
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Ynt: Zero occupations of Hubbard levels</font>
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Hi <span class="x_ContentPasted1" style="font-family:Calibri,sans-serif; font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">Iurii,</span></div>
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</span></div>
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<span class="x_ContentPasted1" style="font-family:Calibri,sans-serif; font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">Thanks for the fast reply. Here is the Google Drive link.</span></div>
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<a href="https://drive.google.com/drive/folders/1JjcbGerQrt7bvPqanKwXT29m7jIGKmId?usp=sharing" id="OWA2a56a47e-d037-58c5-d74b-18c74108362c" class="x_OWAAutoLink" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt">https://drive.google.com/drive/folders/1JjcbGerQrt7bvPqanKwXT29m7jIGKmId?usp=sharing</a><br>
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<br>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span class="x_x_ContentPasted0 x_ContentPasted2" style="font-size:small; font-family:Arial,Helvetica,sans-serif; margin:0px; color:rgb(34,34,34); background-color:rgb(255,255,255)">Best Regards,</span>
<div class="x_x_ContentPasted0 x_ContentPasted2" style="font-size:small; font-family:Arial,Helvetica,sans-serif; margin:0px; color:rgb(34,34,34); background-color:rgb(255,255,255)">
Mustafa.</div>
<font color="#888888" style="background-color:rgb(255,255,255); font-family:Arial,Helvetica,sans-serif; font-size:small">
<div style="margin:0px"><br class="x_x_ContentPasted0 x_ContentPasted2">
</div>
<div class="x_x_ContentPasted0 x_ContentPasted2" style="margin:0px">Mustafa Ozgur</div>
<div class="x_x_ContentPasted0 x_ContentPasted2" style="margin:0px">PhD Student</div>
<span class="x_x_ContentPasted0 x_ContentPasted2" style="margin:0px">ESOGU, Turkey</span></font></div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>Gönderen:</b> Iurii TIMROV via users <users@lists.quantum-espresso.org> adına users <users-bounces@lists.quantum-espresso.org><br>
<b>Gönderildi:</b> 7 Şubat 2023 Salı 13:14<br>
<b>Kime:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Konu:</b> Re: [QE-users] Zero occupations of Hubbard levels</font>
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<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Dear Mustafa,</span></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><span><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">>
</span><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Is it possible to calculate DFT+U with noncollinear?
</span></span><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Yes</span></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Currently, in Quantum ESPRESSO this is implemented in the framework of the
</span><span><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Lichtenstein</span></span><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif"> formulation.</span></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Please provide all the input and output files (using public shared folders, e.g.Google Drive)
that show the problem.</span></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">HTH</span></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Iurii</span><br>
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<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<div id="x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Mustafa Özgür <MustafaOzgr@hotmail.com><br>
<b>Sent:</b> Tuesday, February 7, 2023 8:50:06 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Zero occupations of Hubbard levels</font>
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<span class="x_x_ContentPasted0" style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small; background-color:rgb(255,255,255); display:inline!important">Hi, </span>
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I'm trying DFT+U calculation with spin orbit and noncollinear. However the current working version is giving the "<span class="x_x_ContentPasted0" style="color:rgb(0,0,0)">Hubbard manifold with zero occupations is not allowed" error.
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<span class="x_x_ContentPasted0" style="color:rgb(0,0,0)">Then I downloaded the developed version. It is</span> not giving any error anymore but occupation of hubbard levels are still zero for nscf calculation but not for scf calculation.</div>
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<div class="x_x_ContentPasted0"> Number of occupied Hubbard levels = 3.6094 for last iteration of scf<br class="x_x_ContentPasted0">
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<div class="x_x_ContentPasted0"> Number of occupied Hubbard levels = 0.0000 for nscf<br class="x_x_ContentPasted0">
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Is it possible to calculate DFT+U with noncollinear? I mean is this the problem? or something else. <span class="x_x_ContentPasted0" style="color:rgb(0,0,0)">Here I attached scf and nscf inputs and outputs.
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Best Regards,</div>
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Mustafa.</div>
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<div class="x_x_ContentPasted0">Mustafa Ozgur</div>
<div class="x_x_ContentPasted0">PhD Student</div>
<div class="x_x_ContentPasted0">ESOGU, Turkey</div>
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