<div dir="ltr">Dear
<span style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif;font-size:16px">Iurii,</span><div><font color="#000000" face="Calibri, Helvetica, sans-serif"><span style="font-size:16px"><br></span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif"><span style="font-size:16px">Thank you for the information.</span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif"><span style="font-size:16px"><br></span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif"><span style="font-size:16px">Kind regards,</span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif"><span style="font-size:16px">Victor<br clear="all"></span></font><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b><font color="#0000ff">-----------------------------------------------------------------------------------------------------------------------------------------------</font></b></div><b><font color="#0000ff">Benjamin Victor Odari, PhD</font></b></div><div dir="ltr"><b style="font-size:12.8px"><font color="#0000ff">Solar Energy Materials Research</font></b><div><b style="font-size:12.8px"><font color="#0000ff">Department of Physics</font></b><br></div><div><b><font color="#0000ff">Masinde Muliro University of Science and Technology</font></b></div><div><b><font color="#0000ff">P.O Box 190 - 50100</font></b></div><div><b><font color="#0000ff">KAKAMEGA</font></b></div><div><b><font color="#0000ff">KENYA</font></b></div><div><b><br></b></div><div><b><font color="#0000ff"><i>+254 723 927 357</i></font></b></div><div><b><font color="#0000ff"><i>+254 753 927 310</i></font></b></div><div><b><i><a href="mailto:vodari@mmust.ac.ke" target="_blank">vodari@mmust.ac.ke</a> </i></b></div><div><b style="font-size:12.8px"><br></b></div><div><b style="font-size:12.8px"><i><a href="mailto:odarivyc@gmail.com" target="_blank">odarivyc@gmail.com</a> </i></b><br></div><div><b><i><br></i></b></div><div><b><i><font color="#0000ff"><a href="http://www.mrsk.or.ke/" target="_blank">http://www.mrsk.or.ke/</a></font></i></b></div><div><b><i><br></i></b></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Apr 18, 2023 at 1:24 AM Iurii TIMROV via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p>Dear Victor,</p>
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<p>The new Hubbard input syntax has been introduced in QE v7.1. Since you are using an older version of QE, the HUBBARD card is ignored. I recommend to use the latest version of QE (v7.2).</p>
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<p>Regards,</p>
<p>Iurii<br>
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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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<div id="m_1637419658962514722divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Victor Odari <<a href="mailto:vodari@mmust.ac.ke" target="_blank">vodari@mmust.ac.ke</a>><br>
<b>Sent:</b> Tuesday, April 18, 2023 9:04:26 AM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> [QE-users] Hubbard Parameters Calculation</font>
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<div>Hi,</div>
<div><br>
</div>
<div>I am running a DFT+U calculation using the input file below and the Hubbard Card has been ignored. Is there anything wrong with my file that I haven't noticed or QE 6.5 does not implement the HP calculation as described?
<br>
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<div>Please help.<br>
</div>
<div><br>
</div>
<div>Warning: card HUBBARD {ORTHO-ATOMIC} ignored<br>
Warning: card U CO1-3D 0.0001 ignored<br>
Warning: card U CO2-3D 0.0001 ignored</div>
<div><br>
</div>
<div> &control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
prefix='CoO'<br>
pseudo_dir = './pseudo'<br>
outdir='./'<br>
verbosity='high'<br>
/<br>
&system<br>
ibrav = 0,<br>
celldm(1) = 8.00,<br>
nat = 4,<br>
ntyp = 3,<br>
ecutwfc = 35.0<br>
ecutrho = 280.0<br>
nspin = 2<br>
starting_magnetization(1) = 0.5,<br>
starting_magnetization(2) = -0.5,<br>
occupations = 'smearing',<br>
smearing = 'mv',<br>
degauss = 0.02<br>
/<br>
&electrons<br>
conv_thr = 1.d-10<br>
/<br>
ATOMIC_SPECIES<br>
Co1 58.933194 Co.pbesol-spn-kjpaw_psl.0.3.1.UPF<br>
Co2 58.933194 Co.pbesol-spn-kjpaw_psl.0.3.1.UPF<br>
O 15.999 O.pbesol-n-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS {crystal}<br>
Co1 0.00000000 0.00000000 0.00000000<br>
Co2 0.50000000 0.50000000 0.50000000<br>
O 0.25000000 0.25000000 0.25000000<br>
O 0.75000000 0.75000000 0.75000000<br>
CELL_PARAMETERS {alat}<br>
0.570726115 0.570726115 1.031099100<br>
0.570726115 1.031099100 0.570726115<br>
1.031099100 0.570726115 0.570726115<br>
K_POINTS {automatic}<br>
3 3 3 0 0 0<br>
HUBBARD {ortho-atomic}<br>
U Co1-3d 0.0001<br>
U Co2-3d 0.0001</div>
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<div>Regards,</div>
<div>Victor<br>
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<div><b><font color="#0000ff">-----------------------------------------------------------------------------------------------------------------------------------------------</font></b></div>
<b><font color="#0000ff">Benjamin Victor Odari, PhD</font></b></div>
<div dir="ltr"><b style="font-size:12.8px"><font color="#0000ff">Solar Energy Materials Research</font></b>
<div><b style="font-size:12.8px"><font color="#0000ff">Department of Physics</font></b><br>
</div>
<div><b><font color="#0000ff">Masinde Muliro University of Science and Technology</font></b></div>
<div><b><font color="#0000ff">P.O Box 190 - 50100</font></b></div>
<div><b><font color="#0000ff">KAKAMEGA</font></b></div>
<div><b><font color="#0000ff">KENYA</font></b></div>
<div><b><br>
</b></div>
<div><b><font color="#0000ff"><i>+254 723 927 357</i></font></b></div>
<div><b><font color="#0000ff"><i>+254 753 927 310</i></font></b></div>
<div><b><i><a href="mailto:vodari@mmust.ac.ke" target="_blank">vodari@mmust.ac.ke</a> </i></b></div>
<div><b style="font-size:12.8px"><br>
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<div><b style="font-size:12.8px"><i><a href="mailto:odarivyc@gmail.com" target="_blank">odarivyc@gmail.com</a> </i></b><br>
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<div><b><i><font color="#0000ff"><a href="http://www.mrsk.or.ke/" target="_blank">http://www.mrsk.or.ke/</a></font></i></b></div>
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Masinde Muliro University of Science and Technology | P.O Box 190 - 50100, Kakamega, Kenya
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