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Could you provide the input and output files for PW and HP calculations? <br>
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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>
http://people.epfl.ch/265334<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Abhirup Patra <abhirupp@sas.upenn.edu><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>
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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>
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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>
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<div class="gmail_default" style="font-size:large">Any help would be appreciated.
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<div class="gmail_default" style="font-size:large">Best,</div>
<div class="gmail_default" style="font-size:large">Abhirup<br>
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