[QE-users] gipaw + hubbard + qe-7.2 question

[Iurii Timrov]

Dear Randy,


Are you using the new Hubbard input syntax (see q-e/Doc/Hubbard_input)?


Greetings,

Iurii


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Davide Ceresoli <davide.ceresoli at cnr.it>
Sent: Sunday, November 5, 2023 2:15:59 PM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] gipaw + hubbard + qe-7.2 question

Dear Randall,
it should work with DFT+U. Please, send the input files,
I'll have a look.

Best,
D.

On 11/4/23 15:53, Randall Hall wrote:
> Greetings,
> I am trying to use gipaw to calculate the g-tensor for a system with Zn atoms
> using DFT + U and QE 7.2.  If I use the Hubbard U I get a segmentation error at
> line 389 in orthoatwfc.f90.  If I do not use DFT+U the job runs fine.  I can
> send input/output files, but before I go further — should gipaw work with DFT + U?
> Randy
>
> Randall Hall (he/him/his)
> Lillian L.Y. Wang Yin, Ph.D. Endowed Professor of Chemistry
> Dominican University of California
> randall.hall at dominican.edu <mailto:randall.hall at dominican.edu>
> 220 Science Center
> Phone: 415-482-1911
> Fax: 415-482-1972
>
>
>
>
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