<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear Prof. and experts<div><div>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</div><div><br></div><div><div><i>"Error in routine hp_readin (1): Calculation of Hubbard parameters with the background is not implemented"</i></div></div><div><br></div><div>A part of my input file is </div><div><br></div><div>&system<br></div><div><div> U_projection_type = 'ortho-atomic',</div><div> Hubbard_V(1,1,1) = 1.d-8, # O-p_O-p</div><div> Hubbard_V(1,1,2) = 1.d-8, # O-p_O-s</div><div> Hubbard_V(97,97,1) = 1.d-8, # Ga-p_Ga-p</div><div> Hubbard_V(97,97,2) = 1.d-8, # Ga-p_Ga-s</div></div><div><br></div><div><div>ATOMIC_POSITIONS bohr</div><div>O -0.042564137 2.972521893 2.728465625</div><div>O -1.088004845 3.149218483 7.937828202</div></div><div>-------------------------------------------------------------------</div><div>-------------------------------------------------------------------</div><div><div>GA 3.469686530 2.092804382 3.399138600</div><div>GA -4.596682466 4.097703708 7.308118203</div></div><div><br></div><div>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.</div><div><br></div><div>Note: Without background orbital, DFT+U+V is working fine. I am following a very seminal work by<i> Vivaldo Leiria Campo Jr and Matteo Cococcioni 2010 J. Phys.: Condens. Matter 22 055602</i></div><div><br></div><div>Thanking you</div><div><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><p style="margin:0in 0in 0.0001pt;background-image:initial;background-position:initial;background-repeat:initial"><font face="times new roman, serif"><span style="font-size:11pt;color:black">Anish Das<span style="background-image:initial;background-position:initial;background-repeat:initial"> </span><br clear="all">
</span><span style="font-size:11pt"></span></font></p><p style="margin:0in 0in 0.0001pt;background-image:initial;background-position:initial;background-repeat:initial"><font face="times new roman, serif"><span style="font-size:11pt;color:black">M.Tech. (Materials science and
Engineering)</span><span style="font-size:11pt"></span></font></p><p style="margin:0in 0in 0.0001pt;background-image:initial;background-position:initial;background-repeat:initial"><font face="times new roman, serif"><span style="font-size:11pt;color:black">Materials science centre</span><span style="font-size:11pt"></span></font></p><p style="margin:0in 0in 0.0001pt;background-image:initial;background-position:initial;background-repeat:initial"><font face="times new roman, serif"><span style="font-size:11pt;color:black">IIT Kharagpur, India</span><span style="font-size:11pt"></span></font></p><p style="margin:0in 0in 0.0001pt;background-image:initial;background-position:initial;background-repeat:initial"><font face="times new roman, serif"><span style="font-size:11pt;color:black">Mob. +91-9800420192</span><span style="font-size:11pt"></span></font></p><p style="margin:0in 0in 0.0001pt;background-image:initial;background-position:initial;background-repeat:initial"><font face="times new roman, serif"><span style="font-size:11pt;color:black">email id: </span><span style="font-size:11pt"><a href="mailto:anishdas39@gmail.com" target="_blank">anishdas39@gmail.com</a></span></font></p><p style="margin:0in 0in 0.0001pt;background-image:initial;background-position:initial;background-repeat:initial"><font face="times new roman, serif"><span style="font-size:11pt;color:black">Google Scholar: </span><span style="font-size:11pt;color:blue"><a href="https://goo.gl/d2hW9u" target="_blank">https://goo.gl/d2hW9u</a></span><span style="font-size:11pt"></span></font></p><p style="margin:0in 0in 0.0001pt;background-image:initial;background-position:initial;background-repeat:initial"><font face="times new roman, serif"><span style="font-size:11pt;color:black">ResearchGate: </span><u><span style="font-size:11pt;color:rgb(0,51,204)"><a href="https://goo.gl/MY55ee" target="_blank">https://goo.gl/MY55ee</a></span></u><span style="font-size:11pt"></span></font></p><p style="margin:0in 0in 0.0001pt;background-image:initial;background-position:initial;background-repeat:initial">
</p><p style="margin:0in 0in 0.0001pt;background-image:initial;background-position:initial;background-repeat:initial"><font face="times new roman, serif"><span style="font-size:11pt;color:black">LinkedIn: </span><span style="font-size:11pt;color:rgb(0,51,204)"><a href="https://goo.gl/2ckhSB" target="_blank"><span style="color:rgb(0,51,204)">https://goo.gl/2ckhSB</span></a></span></font><span style="font-size:9.5pt"></span></p></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>