<div dir="ltr"><div class="gmail_default" style="font-size:large">Great! Thanks, Iurii, I will try these suggestions and let you know. By the way, for a unit cell with 4 atoms, I was able to find the Hubbard U using the previous input settings I shared with you, the problem merely happens for a 32 atoms supercell. <br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">The PP is from Opium code, I can try the other PP's as well. <br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Best,<br></div><div class="gmail_default" style="font-size:large">Abhirup<br clear="all"></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr" style="margin:0px;padding:0px;border:0px none;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><font face="arial, sans-serif" color="#0b5394">----------------------------------------------------------------------------------------------</font></span></span></div><div dir="ltr" style="margin:0px;padding:0px;border:0px none;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline">Abhirup Patra</span><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"></span></span><br><span style="margin:0px;padding:0px;border:0px none;vertical-align:baseline;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit"></span><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline">Postdoctoral Research Fellow</span><span style="margin:0px;padding:0px;border:0px none;vertical-align:baseline;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit"></span></font><div style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"></span><span>Department of Chemistry</span><br></font></div><font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border:0px none;vertical-align:baseline;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit"></span></font><div style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border:0px none;vertical-align:baseline;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;border-color:initial;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit"></span><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline">University of Pennsylvania</span></font></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 27, 2020 at 4:30 AM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</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 id="gmail-m_571512644071920641divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear Abhirup,</p>
<p><br>
</p>
<p><font size="4">> calculation = 'relax'</font><br>
</p>
<p><br>
</p>
<p>The HP code must be run after a SCF calculation, i.e. calculation = 'scf'.</p>
<p><br>
</p>
<p><font size="4">> input_dft = 'PBE'</font><br>
</p>
<p><br>
</p>
<p>No need to specify this in the input</p>
<p><br>
</p>
<p><font size="4">> degauss = 0.05</font><br>
</p>
<p><br>
</p>
<p>This is too large, try degauss = 0.02<br>
</p>
<p><br>
</p>
<p><font size="4">> conv_thr = 1.0D-6</font><br>
</p>
<p><br>
</p>
<p>This is too large, try <font size="4">e.g. conv_thr</font> = 1.0D-10</p>
<p><br>
</p>
<p><font size="4">> diago_thr_init = 1e-08</font><br>
</p>
<p><br>
</p>
<p>I suggest to remove this, and the default will be used</p>
<p><br>
</p>
<p><font size="4">> diagonalization = 'cg'</font><br>
</p>
<p><br>
</p>
<p>I would not use this, try <span>diagonalization</span> = 'david'</p>
<p><br>
</p>
<p><font size="4">> ce_srl_gga.upf</font><br>
</p>
<p><br>
</p>
<p>I do not know this pseudopotential. Is it good? Where did you take it from? I suggest to have a look here:
<a href="https://www.materialscloud.org/discover/sssp/table/efficiency" id="gmail-m_571512644071920641LPlnk939532" target="_blank">
https://www.materialscloud.org/discover/sssp/table/efficiency</a></p>
<p><br>
</p>
<p>Finally, I suggest to try the QE input generator: <a href="https://www.materialscloud.org/work/tools/qeinputgenerator" id="gmail-m_571512644071920641LPlnk223895" target="_blank">https://www.materialscloud.org/work/tools/qeinputgenerator</a></p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="gmail-m_571512644071920641Signature">
<div id="gmail-m_571512644071920641divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper">
<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper">
<font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX <font color="808080">
<font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper">
<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper">
<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper">
<a href="http://people.epfl.ch/265334" id="gmail-m_571512644071920641LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_571512644071920641divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" 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 Abhirup Patra <<a href="mailto:abhirupp@sas.upenn.edu" target="_blank">abhirupp@sas.upenn.edu</a>><br>
<b>Sent:</b> Saturday, July 25, 2020 7:41:52 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Problem with hp.x for f-metals</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div class="gmail_default" style="font-size:large">Hi Iurii, <br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Thanks for your prompt reply. Here they are:<br>
</div>
<div class="gmail_default" style="font-size:large"><a href="http://1.PW" target="_blank">1.PW</a></div>
<div class="gmail_default" style="font-size:large">------------------------------------------------------<br>
</div>
<div class="gmail_default" style="font-size:large">&CONTROL<br>
title = 'POSCAR_Ce_alpha_supercell'<br>
calculation = 'relax'<br>
restart_mode = 'from_scratch'<br>
outdir = './'<br>
pseudo_dir = './'<br>
prefix = 'POSCAR_Ce_alpha_supercell'<br>
verbosity = 'high'<br>
etot_conv_thr = 0.0001<br>
forc_conv_thr = 0.001<br>
nstep = 400<br>
tprnfor = .true.<br>
/<br>
&SYSTEM<br>
ibrav = 0<br>
nat = 32<br>
ntyp = 1<br>
input_dft = 'PBE'<br>
ecutwfc = 80<br>
ecutrho = 320<br>
lda_plus_u = .true.,<br>
lda_plus_u_kind = 0,<br>
! U_projection_type = 'atomic',<br>
Hubbard_U(1) = 2.00<br>
occupations = 'smearing',<br>
smearing = 'gaussian' ,<br>
degauss = 0.05</div>
<div class="gmail_default" style="font-size:large">/<br>
&ELECTRONS<br>
electron_maxstep = 200<br>
conv_thr = 1.0D-6<br>
diago_thr_init = 1e-08<br>
mixing_mode = 'local-TF'<br>
mixing_beta = 0.7<br>
diagonalization = 'cg'<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs'<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Ce 140.11600000 ce_srl_gga.upf</div>
<div class="gmail_default" style="font-size:large">ATOMIC_POSITIONS crystal<br>
Ce 0.00000000000000 0.00000000000000 0.00000000000000<br>
Ce 0.00000000000000 0.00000000000000 0.50000000000000<br>
Ce 0.00000000000000 0.50000000000000 0.00000000000000<br>
Ce 0.00000000000000 0.50000000000000 0.50000000000000<br>
Ce 0.50000000000000 0.00000000000000 0.00000000000000<br>
Ce 0.50000000000000 0.00000000000000 0.50000000000000<br>
Ce 0.50000000000000 0.50000000000000 0.00000000000000<br>
Ce 0.50000000000000 0.50000000000000 0.50000000000000<br>
Ce 0.00000000000000 0.25000000000000 0.25000000000000<br>
Ce 0.00000000000000 0.25000000000000 0.75000000000000<br>
Ce 0.00000000000000 0.75000000000000 0.25000000000000<br>
Ce 0.00000000000000 0.75000000000000 0.75000000000000<br>
Ce 0.50000000000000 0.25000000000000 0.25000000000000<br>
Ce 0.50000000000000 0.25000000000000 0.75000000000000<br>
Ce 0.50000000000000 0.75000000000000 0.25000000000000<br>
Ce 0.50000000000000 0.75000000000000 0.75000000000000<br>
Ce 0.25000000000000 0.00000000000000 0.25000000000000<br>
Ce 0.25000000000000 0.00000000000000 0.75000000000000<br>
Ce 0.25000000000000 0.50000000000000 0.25000000000000<br>
Ce 0.25000000000000 0.50000000000000 0.75000000000000<br>
Ce 0.75000000000000 0.00000000000000 0.25000000000000<br>
Ce 0.75000000000000 0.00000000000000 0.75000000000000<br>
Ce 0.75000000000000 0.50000000000000 0.25000000000000<br>
Ce 0.75000000000000 0.50000000000000 0.75000000000000<br>
Ce 0.25000000000000 0.25000000000000 0.00000000000000<br>
Ce 0.25000000000000 0.25000000000000 0.50000000000000<br>
Ce 0.25000000000000 0.75000000000000 0.00000000000000<br>
Ce 0.25000000000000 0.75000000000000 0.50000000000000<br>
Ce 0.75000000000000 0.25000000000000 0.00000000000000<br>
Ce 0.75000000000000 0.25000000000000 0.50000000000000<br>
Ce 0.75000000000000 0.75000000000000 0.00000000000000<br>
Ce 0.75000000000000 0.75000000000000 0.50000000000000</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">K_POINTS automatic<br>
2 2 2 0 0 0<br>
<br>
CELL_PARAMETERS {bohr}<br>
18.23207773008069 0.00000000000000 0.00000000000000<br>
0.00000000000000 18.23207773008069 0.00000000000000<br>
0.00000000000000 0.00000000000000 18.23207773008069</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">2. HP</div>
<div class="gmail_default" style="font-size:large">----------------------------------------------------</div>
<div class="gmail_default" style="font-size:large"> &inputhp<br>
prefix = 'POSCAR_Ce_alpha_supercell',<br>
outdir = './',<br>
nq1 = 2, nq2 = 2, nq3 = 2,<br>
conv_thr_chi = 1.0d-05,<br>
thresh_init = 1.0d-10<br>
niter_max = 400<br>
iverbosity = 2<br>
perturb_only_atom(1) = .true.<br>
/<br>
</div>
<div class="gmail_default" style="font-size:large">I hope this will be of help. <br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Best,</div>
<div class="gmail_default" style="font-size:large">Abhirup<br clear="all">
</div>
<div>
<div dir="ltr">
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<div>
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Patra</span><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"></span></span><br>
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</div>
<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sat, Jul 25, 2020 at 1:25 AM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</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>Could you provide the input and output files for PW and HP calculations? <br>
<br>
Greetings,<br>
Iurii<br>
<br>
--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
STI - IMX - THEOS and NCCR - MARVEL<br>
Swiss Federal Institute of Technology Lausanne (EPFL)<br>
CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881<br>
<a href="http://people.epfl.ch/265334" target="_blank">http://people.epfl.ch/265334</a><br>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_571512644071920641gmail-m_7004150059723169213gmail-m_5847212708725604376gmail-m_-755749851644233936divRplyFwdMsg" dir="ltr">
<font style="font-size:11pt" face="Calibri, sans-serif" 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 Abhirup Patra <<a href="mailto:abhirupp@sas.upenn.edu" target="_blank">abhirupp@sas.upenn.edu</a>><br>
<b>Sent:</b> Saturday, July 25, 2020 6:20:09 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> [QE-users] Problem with hp.x for f-metals</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div class="gmail_default" style="font-size:large">Hello, <br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I am trying to compute Hubbard U using hp.x for Cerium, however, it seems that after few iterations the code stopped with the following message:</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large"> atom # 1 q point # 1 iter # 395<br>
Fermi energy shift (Ry) = -0.5530E+01 -0.2375E-07<br>
<br>
WARNING: The Fermi energy shift is too big!<br>
This may happen in two cases:<br>
1. The DOS at the Fermi level is too small:<br>
DOS(E_Fermi) = 0.1303E+04<br>
This means that most likely the system has a gap,<br>
and hence it should NOT be treated as a metal<br>
(otherwise numerical instabilities will appear).<br>
2. Numerical instabilities due to too low cutoff<br>
for hard pseudopotentials.<br>
<br>
Stopping...</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Any help would be appreciated.
<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Best,</div>
<div class="gmail_default" style="font-size:large">Abhirup<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div>
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<font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"></span><span>Department of Chemistry</span><br>
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<font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border-style:none;border-width:0px;vertical-align:baseline;border-color:initial;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit"></span><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline">University
of Pennsylvania</span></font></div>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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