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: [email protected] Google Scholar: https://goo.gl/d2hW9u ResearchGate: *https://goo.gl/MY55ee <https://goo.gl/MY55ee>* LinkedIn: https://goo.gl/2ckhSB
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