[QE-users] Problem with hp.x for f-metals

[Timrov Iurii]

Could you provide the input and output files for PW and HP calculations?

Greetings,
Iurii

--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Abhirup Patra <abhirupp at sas.upenn.edu>
Sent: Saturday, July 25, 2020 6:20:09 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] Problem with hp.x for f-metals

Hello,

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:

     atom #  1   q point #   1   iter # 395
      Fermi energy shift (Ry) = -0.5530E+01 -0.2375E-07

      WARNING: The Fermi energy shift is too big!
      This may happen in two cases:
      1. The DOS at the Fermi level is too small:
         DOS(E_Fermi) =    0.1303E+04
         This means that most likely the system has a gap,
         and hence it should NOT be treated as a metal
         (otherwise numerical instabilities will appear).
      2. Numerical instabilities due to too low cutoff
         for hard pseudopotentials.

      Stopping...

Any help would be appreciated.

Best,
Abhirup

----------------------------------------------------------------------------------------------
Abhirup Patra
Postdoctoral Research Fellow
Department of Chemistry
University of Pennsylvania
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