<div dir="ltr"><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></div><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><div><br></div><div><br></div><div>Regards,</div><div>Victor<br></div><div><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></div></div>
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