<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Dear Wannier90's users and developers:</div><div> Recently, I have been fitting the bandstructure of bilayer graphene/h-BN using vasp2wannier90 code. The bandstructure below (figure1) is similar to DFT result's when I use fewer Kpoints (eg. KPOINTS: 5*5*1).</div><div>, <img src="cid:13c81f2b$1$14fea95154c$Coremail$jrxu123$163.com" style="line-height: 1.7; width: 777px; height: 540px; border: none;" orgwidth="777" orgheight="540" data-image="1"></div><div>figure 1</div><div><br></div><div><br></div><div><span style="line-height: 1.7;">calculated file as below:</span></div><div><b style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">INCAR</b><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">step3:GW calculation</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">ALGO = GW0 ; LSPECTRAL = .TRUE. ; NOMEGA = 60</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">NBANDS=72</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">#LRPA = .FALSE.</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">LWANNIER90=.TRUE.</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><b style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">KPOINTS</b><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">Automatic mesh</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">0</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">G</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">5 5 1</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><b style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">POSCAR</b><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">grephene-BN 1*1*1</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">1.0</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">2.1304224933097191 -1.23 0.0</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">0.0 2.46 0.0</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">0.0 0.0 20.52</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">2 1 1</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">d</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">0.0000000000000000 -0.0000000000000000 0.5833333333333333</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">0.3333333333333333 0.6666666666666667 0.5833333333333333</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">0.0000000000000000 -0.0000000000000000 0.4166666666666667</span><br style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);"><span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">0.6666666666666667 0.3333333333333333 0.4166666666666667</span></div><div><b style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px; background-color: rgb(243, 243, 247);">Wannier90.win</b></div><div><span style="background-color: rgb(243, 243, 247);"><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;"> num_wann = 12 ! set to NBANDS by VASP</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;"> num_bands= 24</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">exclude_bands: 25-72</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;"><br></span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">Begin Projections</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">#C:sp2;pz</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">#C:l=1,mr=1</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">#B:l=1,mr=1</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">#N:l=1,mr=1</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">#C:sp2;pz</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">#B:sp2;pz</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">#N:sp2;pz</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">C:l=1</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">B:l=1</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">N:l=1</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">End Projections</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;"><br></span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">#dis_froz_max=9</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">dis_num_iter=1000</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;"><br></span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">guiding_centres=true</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;"><br></span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;"><br></span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">use_bloch_phases = T</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;"><br></span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">begin unit_cell_cart</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;"> 2.1304225 -1.2300000 0.0000000</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;"> 0.0000000 2.4600000 0.0000000</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;"> 0.0000000 0.0000000 20.5200000</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">end unit_cell_cart</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;"><br></span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">begin atoms_cart</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">C 0.0000000 0.0000000 11.9700000</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">C 0.7101408 1.2300000 11.9700000</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">B 0.0000000 0.0000000 8.5500000</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">N 1.4202817 0.0000000 8.5500000</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">end atoms_cart</span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;"><br></span></font></div><div><font color="#323456" face="tahoma, MS Shell Dlg, Arial, Helvetica, verd"><span style="line-height: 28px;">mp_grid = 5 5 1</span></font></div><div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><span style="line-height: 1.7; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: Arial;"><br></span></div><div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><span style="line-height: 1.7; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: Arial;"><br></span></div><div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><span style="line-height: 1.7; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: Arial;"><br></span></div><div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><span style="line-height: 1.7; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: Arial;"><br></span></div><div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><span style="line-height: 1.7; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: Arial;"><br></span></div><div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><span style="line-height: 1.7; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: Arial;">But when I increase Kpoints to 20*20*1 in order to get high-quality results, I get wrong results (figure2) </span></div><div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><img src="cid:37764a32$2$14fea951553$Coremail$jrxu123$163.com" orgwidth="735" orgheight="503" data-image="1" style="width: 735px; height: 503px;"></div><div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px;">The calculated files are as below:</div><div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><b>INCAR</b><br>step3:GW calculation<br>ALGO = GW0 ; LSPECTRAL = .TRUE. ; NOMEGA = 120<br>NBANDS=72<br>#LRPA = .FALSE.<br>LWANNIER90=.TRUE.<br><b>KPOINTS</b><br>Automatic mesh<br>0<br>G<br>20 20 1</div><div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><br></div><div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px;">Why the results are wrong? How should I adjust the parameters?</div><div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><br></div><div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><pre style="color: rgb(0, 0, 0); line-height: normal;">I look forward to receive your reply.
Thanking you and with regards.</pre><pre style="color: rgb(0, 0, 0); line-height: normal;"><br></pre><pre style="color: rgb(0, 0, 0); line-height: normal;">Kinglong Xu.</pre><pre style="color: rgb(0, 0, 0); line-height: normal;"><br></pre></div></span></div></div><br><br><span title="neteasefooter"><p> </p></span>