<div dir="ltr"><div>The two U terms applied to the two crystallographically distinct Mn atoms (opposite spin arrangement). Still, I'm expecting to get similar values for both as they are in chemically identical environments, similar to the NiO reference.</div><div>Thanks,</div><div>Hooman</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Feb 21, 2020 at 2:29 PM Manu Hegde <<a href="mailto:mhegde@sfu.ca">mhegde@sfu.ca</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"><div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">looks like you are applying U twice for Mn atom. what's the difference between Mn1 and Mn2 site?. different symmetry?. you may have to think about it.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Feb 21, 2020 at 2:45 PM Hooman Yaghoobnejad Asl <<a href="mailto:hynr8@mst.edu" target="_blank">hynr8@mst.edu</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">
<div>
<div dir="ltr">Dear all,
<div>The following must be an easy fix. I just started to use hp.x for LiMnO2 (hypothetical structure), which is a magnetic (AFM) insulator. I followed the example02 of the HP code (NiO U parameter) and it worked as expected. I do the same sequence for the
above structure (i.e., magnetic metal, magnetic insulator, linear response), but at the last step, hp.x stops with the following error: </div>
<div><font color="#351c75">" WARNING! All Hubbard atoms must be listed first in the ATOMIC_POSITIONS card of PWscf<br>
Stopping..."</font></div>
<div>Any hint to show me what I'm doing wrong is highly appreciated.</div>
<div>I'm using QE 6.4.1</div>
<div>Input for the second step (magnetic insulator) is pasted below:</div>
<div> <br>
&SYSTEM<br>
ibrav = 0<br>
celldm(1) = 10.52955401,<br>
nat = 16<br>
ntyp = 4<br>
nbnd = 72<br>
ecutwfc = 50 ,<br>
ecutrho = 400 ,<br>
occupations = 'fixed' ,<br>
nspin = 2 ,<br>
tot_magnetization = 0.00<br>
lda_plus_u = .true.,<br>
lda_plus_u_kind = 0,<br>
U_projection_type = 'ortho-atomic',<br>
Hubbard_U(2) = 1.d-8<br>
Hubbard_U(3) = 1.d-8<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 500,<br>
conv_thr = 1.d-15<br>
mixing_beta = 0.7 ,<br>
startingpot = 'file'<br>
startingwfc = 'file'<br>
/<br>
ATOMIC_SPECIES<br>
O 15.99 O.pbe-n-kjpaw_psl.0.1.upf <br>
Mn1 54.93805 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
Mn2 54.93805 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
Li 6.94100 Li.pbe-s-kjpaw_psl.0.2.1.upf<br>
ATOMIC_POSITIONS {crystal}<br>
O 0.138178100 0.392913471 0.233700489<br>
O 0.361767139 0.106848852 0.766122199<br>
Mn1 0.000000000 0.000000000 0.000000000<br>
Li 0.250095079 0.250498471 0.500248603<br>
O 0.138177233 0.892913211 0.233699914<br>
O 0.361766394 0.606847636 0.766121721<br>
Mn2 -0.000000000 0.500000000 -0.000000000<br>
Li 0.250092166 0.750492217 0.500245834<br>
O 0.638233606 0.393152364 0.233878279<br>
O 0.861822767 0.107087789 0.766300086<br>
Mn2 0.500000000 0.000000000 0.000000000<br>
Li 0.749907834 0.249508783 0.499754166<br>
O 0.638233861 0.893152148 0.233877801<br>
O 0.861822900 0.607086529 0.766299511<br>
Mn1 0.500000000 0.500000000 0.000000000<br>
Li 0.749905921 0.749501529 0.499751397<br>
CELL_PARAMETERS (alat)<br>
0.994008748 0.006054947 0.149445159<br>
-0.494775805 0.989385379 -0.097973510<br>
0.114248343 -0.030106079 0.902638553<br>
K_POINTS automatic <br>
4 4 5 0 0 0 <br>
<div><br>
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<div><font size="1"><span style="color:rgb(153,153,153)"><b>Hooman Yaghoobnejad<br>
</b></span></font></div>
<font size="1"><span style="color:rgb(153,153,153)"><b>PhD, Department of Chemistry<br>
</b></span></font></div>
<font size="1"><span style="color:rgb(153,153,153)"><b>Missouri University of Science and Technology<br>
</b></span></font></div>
<font size="1"><span style="color:rgb(153,153,153)"><b>Rolla, MO 65409<br>
</b></span></font></div>
<font size="1"><span style="color:rgb(153,153,153)"><b>USA</b></span></font><br>
</div>
</div>
</div>
</div>
</div>
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</blockquote></div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div><div><div><font size="1"><span style="color:rgb(153,153,153)"><b>Hooman Yaghoobnejad<br></b></span></font></div><font size="1"><span style="color:rgb(153,153,153)"><b>PhD, Department of Chemistry<br></b></span></font></div><font size="1"><span style="color:rgb(153,153,153)"><b>Missouri University of Science and Technology<br></b></span></font></div><font size="1"><span style="color:rgb(153,153,153)"><b>Rolla, MO 65409<br></b></span></font></div><font size="1"><span style="color:rgb(153,153,153)"><b>USA</b></span></font><br></div></div></div></div>