<html><head></head><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:13px"><div id="yui_3_16_0_1_1498703309395_69248">Dear all,</div><div id="yui_3_16_0_1_1498703309395_69249"><br id="yui_3_16_0_1_1498703309395_69250"></div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69251">I was asked to take into considerations of vdW interactions and HSE type hybrid functionals in my calculations. My system involves adsorption of atoms/molecules on 2D monolayer with embedded 3d Mn atom. It was run using DFT+U. Please I want to know if DFT+U and vdW interactions have been implemented in the QE version and how to include vdW interactions in my calculation. Additionally, the embedded Mn 2D monolayer is semiconducting with ferromagnetic ground state, I was also asked to use HSE type calculations for the band gap correction. I want you to please advice me on how to implement HSE type calculations and DFT+U on my system. specifically the input flags required for the calculations in both cases. Please find below the input details.</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69252"><br id="yui_3_16_0_1_1498703309395_69253"></div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69254"> &control</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69255"> calculation='scf'</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69256"> restart_mode='from_scratch',</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69257"> prefix='triazsTM',</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69258"> wf_collect = .TRUE.</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69259"> pseudo_dir ='/'</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69260"> outdir='/'</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69261"> tstress = .true. ,</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69262"> tprnfor = .true. ,</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69263"> verbosity = 'high',</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69264"> /</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69265"> &system</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69266"> ibrav=4, celldm(1)= 26.82587947, celldm(3)= 1.11 </div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69267"> nat= 51, ntyp= 4,</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69268"> nspin = 2 ,</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69269"> starting_magnetization(1) = 0.4,</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69270"> ecutwfc=40.0,</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69271"> ecutrho=480.0,</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69272"> occupations ='smearing',</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69273"> smearing ='mv',</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69274"> degauss = 0.06,</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69275"> lda_plus_u=.true.</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69276"> Hubbard_U(1)=4.3, </div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69277"> /</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69278"> &electrons</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69279"> /</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69280">ATOMIC_SPECIES</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69281"> Mn 54.938045 Mn.pbe-sp-van.UPF</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69282"> C 12.0107 C.pbe-van_bm.UPF</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69283"> N 14.0067 N.pbe-van_bm.UPF</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69284"> O 15.9994 O.pbe-van_bm.UPF</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69285">ATOMIC_POSITIONS (angstrom)</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69286">--------------------------------------------</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69287"><br id="yui_3_16_0_1_1498703309395_69288"></div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69289"><br id="yui_3_16_0_1_1498703309395_69290"></div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69291"><br id="yui_3_16_0_1_1498703309395_69292"></div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69293"><br id="yui_3_16_0_1_1498703309395_69294"></div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69295">Yusuf Zuntu</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69296">PhD candidate</div><div dir="ltr" id="yui_3_16_0_1_1498703309395_69297">USM, Malaysia</div></div></body></html>