[QE-users] Possibly too few bands at point 2 message in DFT+U+V calculation

[Iurii TIMROV]

> In the HP output file, I am getting below two messages:
> Possibly too few bands at point    2
> If this is really related to QE input file then why I do not see any such message in QE output file?

I am not totally sure but I presume that this might be related to the fact that you use too many cores for your system. I think no need to worry about this.

> Should we set nbnd in QE input file or we can ignore it?

If you do not specify nbnd, pw.x will automatically include only occupied states for insulators and +20% more for metals.

> Number of k-points >= 100: set verbosity='high' to print the bands.
> I do not find q verbosity tag in "hp.x input description" file instead I found iverbosity.

HP prints only irreducible q points if you use symmetry.

> Anyway, it should not affect the final U+V value as we do not see any effect of verbosity on band structure calculation. RIght?

Right

> or I should set iverbosity=2 in HP input file?


No need. But if you want to see more info you can do that.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
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 Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
Sent: Thursday, November 25, 2021 3:47:50 AM
To: Quantum Espresso users Forum
Subject: [QE-users] Possibly too few bands at point 2 message in DFT+U+V calculation

Dear Dr. Timrov,

I have set verbosity = high in QE input file without specifying nbnd.
In the HP output file, I am getting below two messages:

  *   Possibly too few bands at point    2

If this is really related to QE input file then why I do not see any such message in QE output file?
Should we set nbnd in QE input file or we can ignore it?

  *   Number of k-points >= 100: set verbosity='high' to print the bands.

I do not find q verbosity tag in "hp.x input description" file instead I found iverbosity.  Anyway, it should not affect the final U+V value as we do not see any effect of verbosity on band structure calculation. RIght? or I should set iverbosity=2 in HP input file?

Thank you for guiding me.

Regards

K C Bhamu
Postdoctoral Fellow
School of Chemical Engineering
University of Ulsan
South Korea




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