<div dir="ltr"><div class="gmail_default" style="font-size:large">Sorry, I forgot to add the output files. Here are the output files. <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 Sat, Jul 25, 2020 at 1:41 AM Abhirup Patra <<a href="mailto:abhirupp@sas.upenn.edu">abhirupp@sas.upenn.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 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"><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"></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 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">
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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_7031519992179680511gmail-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>
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<div class="gmail_default" style="font-size:large">Hello, <br>
</div>
<div class="gmail_default" style="font-size:large"><br>
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<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>
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<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>
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<div class="gmail_default" style="font-size:large">Any help would be appreciated.
<br>
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<div class="gmail_default" style="font-size:large">Best,</div>
<div class="gmail_default" style="font-size:large">Abhirup<br>
</div>
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<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>
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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 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>
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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>
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