<!DOCTYPE html><html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8" /></head><body><div><font color="#584d4d" face="Arial"><span style="font-size: 15.4545450210571px; line-height: 20.4545440673828px;">Dear Bipul,</span></font></div><div>please find <b>flib/set_hubard_l.f90</b> (for angular quantum number) and <b>PW/src/tabd.f90</b> (for its occupations ) files under espresso folder. </div><div><br></div>With my best wishes,<div><br></div><div> Mutlu.<br><br><div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">------------------------------------------</div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">Dr. Mutlu COLAKOGULLARI</div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">Trakya Universitesi </div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">Fen Fakultesi</div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">Fizik Bolumu</div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">22030 Merkez-EDİRNE</div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;"><br></div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">Dear PWSCF users,</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">I am doing GGA+U calculation for ZnO wurtzite structure. I attached the</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">input file for the same.</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">My doubt is for using "Hubbard U" we are using two additional tags</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">(compared to simple GGA calculation)</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"> lda_plus_u = .true.,</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"> Hubbard_U(1) =8.0, Hubbard_U(2)=0.0,</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">So I am applying Hubbard U=8 eV on my first species (i.e. Zn) and 0.0 eV on</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">Oxygen.</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">But how can I understand that this Hubbard U of 8 eV is applied on Zn- d</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">states?</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">or do I have to specify some additional tags or something?</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">Kindly help in this matter.</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">Thanks</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">-- </span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">Dr. Bipul Rakshit</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">Research Associate,</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">Institute of Physics (IOP),</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">Bhubaneswar- 751 005</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">Orissa</span><br style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;"><span style="font-family: 'times new roman', 'new york', times, serif; font-size: 16.3636360168457px;">India</span><br></div></div></div></body></html>