[QE-users] Error in routine hp_readin (1): Calculation of Hubbard parameters with the background is not implemented

[Anish Das]

Dear Prof. and experts
I am interested in extended Hubbard model parameter calculation (DFT+U+V)
with background orbital hybridization both onsite (s with p orbital) and
1st nearest neighbour intersite, as we are expecting this V parameter will
play the most important role to describe our system. For that purpose I
have modified the set_hubbard_n.f90 and set_hubbard_l.f90 for both
primary/standard hubbard channel (hubbard_n and hubbard_l) and
secondary/background hubbard channel (hubbard_n_back and hubbard_l_back)
and tabd.f90 (occupation) and recompile the source code. However we are
getting the following error while running hp.x

*"Error in routine hp_readin (1): Calculation of Hubbard parameters with
the background is not implemented"*

A part of my input file is

&system
  U_projection_type = 'ortho-atomic',
  Hubbard_V(1,1,1) = 1.d-8,        # O-p_O-p
  Hubbard_V(1,1,2) = 1.d-8,        # O-p_O-s
  Hubbard_V(97,97,1) = 1.d-8,    # Ga-p_Ga-p
  Hubbard_V(97,97,2) = 1.d-8,    # Ga-p_Ga-s

ATOMIC_POSITIONS bohr
O       -0.042564137   2.972521893   2.728465625
O       -1.088004845   3.149218483   7.937828202
-------------------------------------------------------------------
-------------------------------------------------------------------
GA       3.469686530   2.092804382   3.399138600
GA      -4.596682466   4.097703708   7.308118203

Please suggest to me any solution or any modification I need to make in
HP/src/hp_readin.f90. Or any modification in the input file.

Note: Without background orbital, DFT+U+V is working fine. I am following a
very seminal work by* Vivaldo Leiria Campo Jr and Matteo Cococcioni 2010 J.
Phys.: Condens. Matter 22 055602*

Thanking you

Anish Das

M.Tech. (Materials science and Engineering)

Materials science centre

IIT Kharagpur, India

Mob. +91-9800420192

email id: anishdas39 at gmail.com

Google Scholar: https://goo.gl/d2hW9u

ResearchGate: *https://goo.gl/MY55ee <https://goo.gl/MY55ee>*

LinkedIn: https://goo.gl/2ckhSB
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