[QE-users] A problem with U calculation (HP code)

[Iurii TIMROV]

Dear Sergey,


Try to increase the value of "eps" in PW/src/d_matrix.f90 and then recompile pw.x and hp.x and try again.


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 Sergey Lisenkov <proffess at yandex.ru>
Sent: Friday, January 28, 2022 11:59:22 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] A problem with U calculation (HP code)

Hello,

I'm computing a U value using HP code for ferromagnetic insulator. After 2 SCF procedures, I'm running HP code, there are 6 q points. When half of the job is done (3 q points), I got this error:
.....
highest occupied, lowest unoccupied level (ev):     8.9241    9.4470

     Writing all to output data dir ./tmp/HP/PLASTIC.save/
     Done!

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine d_matrix (2):
     D_S (l=3) for this symmetry operation is not orthogonal
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Is it something easy to fix?

Thank you,
 Sergey
USF
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220129/5a128208/attachment.html>