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

[Iurii TIMROV]

Dear Anish Das,


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

> Please suggest to me any solution or any modification I need to make in HP/src/hp_readin.f90.


As you can see this feature is not implemented. You can try to implement it but if you don't have experience with QE then this is not going to be very easy.


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 Anish Das <anishdas39 at gmail.com>
Sent: Tuesday, January 4, 2022 6:18:26 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Error in routine hp_readin (1): Calculation of Hubbard parameters with the background is not implemented

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<mailto:anishdas39 at gmail.com>

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