[QE-users] Why I get the message forces for this U_projection_type not implemented ?

[Iurii TIMROV]

> forces for this U_projection_type not implemented


In QE 6.4, the DFT+U forces are not implemented with the ortho-atomic projectors. But it is implemented in the recent versions of QE, please try the latest version (7.2).


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 NAIMI SALMA <salma_naimi at um5.ac.ma>
Sent: Friday, May 12, 2023 1:21:36 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Why I get the message forces for this U_projection_type not implemented ?

Dear users and experts,

I'm working with QE 6.4 .

I did a vc-relax calculation with GGA+U by adding in the input the following variables:

  lda_plus_u = .true.
  lda_plus_u_kind = 0
  u_projection_type = 'ortho-atomic'
  Hubbard_u(1)=  6

After 14 iterations the calculation stops and I get the following message in the output:

     Error in routine force_hub (1):
      forces for this U_projection_type not implemented

How can I fix this issue please?










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Salma NAIMI - PhD student
Mohamed 5 University - Rabat











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