<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">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">
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<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>
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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>
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