<div dir="ltr"><p>Dear Developers and Users,</p><p>I am currently working on transition metal dichalcogenides and need to determine the appropriate Hubbard U values for my work. My question is whether the U value varies based on the type of magnetic order (paramagnetic, ferromagnetic, or antiferromagnetic) and the structure's thickness (monolayer vs. bulk or varying layer counts in two-dimensional systems), assuming identical pseudopotential, functional, and chemistry.</p><p>I have self-consistently calculated the U value for the magnetic monolayer. I need clarity whether the U value should be self-consistently calculated for the bulk magnetic and nonmagnetic counterparts. <br></p><p>Thank you for your insights.</p><div></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><b><font><font>Best Regards</font></font></b></div><div><span style="color:rgb(68,68,68)"><span style="background-color:rgb(255,255,255)"><font><font>Zimmi Singh</font></font></span></span></div><div><span style="color:rgb(68,68,68)"><span style="background-color:rgb(255,255,255)"><i><font><font>Research_Scholar <br></font></font></i></span></span></div><div><span style="color:rgb(68,68,68)"><i>Department of Metallurgical and Materials Engineering<br>
Indian Institute of Technology, Kharagpur<br>
Kharagpur, India</i></span></div><div><font><font><br></font></font></div></div></div></div>