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

[NAIMI SALMA]

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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