<div dir="ltr">Hi Manish,<div><br></div><div>Didn't you try with higher bands_num_points ?</div><div><br></div><div>Regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Feb 10, 2020 at 1:19 PM MANISH KR MOHANTA <<a href="mailto:manish.ph16239@inst.ac.in">manish.ph16239@inst.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Sir,</div><div>Greetings from India !!</div><div><br></div><div>I am new to wannier90 and trying to plot band structure of 2D MoS2. I am using VASP and compiled it with wannier. I have generated input files for wannier using</div><div>INCAR: ALGO = All</div>EDIFF = 1E-8<br>ENCUT = 400<br>GGA = PE<br>ISIF = 2<br>ISMEAR = -5<br>KPAR = 8<br>LASPH = .TRUE.<br>LCHARG = .FALSE.<br>LREAL = .FALSE.<br>LWAVE = .FALSE.<br>#NBANDS = 60<br>NELMIN = 5<br>!NPAR = 1<br>NSW = 0<br>PREC = Accurate<br>LWANNIER90 = .TRUE. with 15x15x1 kmesh<div><br></div><div>and my wannier90.win file looks</div><div><br></div><div>Begin Projections<br> Random<br>End Projections<br><br>restart = plot<br>bands_plot = .true.<br><br>!bands_plot_format = 'gnuplot'<br><br>bands_num_points = 80<br><br>begin kpoint_path<br> G 0.000000 0.000000 0.000000 M 0.500000 0.000000 0.000000<br> M 0.500000 0.000000 0.000000 K 0.333333 0.333333 0.000000<br> K 0.333333 0.333333 0.000000 G 0.000000 0.000000 0.000000<br>end kpoint_path<br><br> num_wann = 18 ! set to NBANDS by VASP<br><br>begin unit_cell_cart<br> 1.5918294 -2.7571294 0.0000000<br> 1.5918294 2.7571294 0.0000000<br> 0.0000000 0.0000000 29.6976257<br>end unit_cell_cart<br><br>begin atoms_cart<br>Mo 1.5918294 0.9190431 14.8488128<br>S 1.5918294 -0.9190431 13.2869700<br>S 1.5918294 -0.9190431 16.4106556<br>end atoms_cart<br><br>mp_grid = 15 15 1<br><br>begin kpoints<br>.</div><div>.</div><div>.</div><div>end kpoints</div><div><br></div><div>The band structure obtained is very distorted and not even similar to obtained from VASP. I have set NBANDS tag in INCAR to many values but still have the same problem. Any suggestion will be helpful.<br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><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><font face="arial, helvetica, sans-serif"><b>Best Regards</b></font></div><div dir="ltr"><font face="arial, helvetica, sans-serif"><b>Manish Kumar Mohanta (</b></font><b style="font-family:arial,helvetica,sans-serif">CSIR-SRF)</b><br></div><div dir="ltr"><div><font face="arial, helvetica, sans-serif"><b>Ph.D Student</b></font></div><div><font face="arial, helvetica, sans-serif"><b>Institute of Nano Science and Technology</b></font></div><div><font face="arial, helvetica, sans-serif"><b>Mohali, Punjab, India<br></b></font></div><div><font face="arial, helvetica, sans-serif"><b>M- +91-9643212837</b></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="georgia,serif">Regards,</font></div><div><font face="georgia,serif">Rajender Tiwari</font></div><div><font face="georgia,serif"><font color="#0000ff">Ph.D. Scholar, SCNS-JNU, New Delhi</font></font></div><div><font color="#0000ff" face="georgia,serif">#+91-9873513329</font></div></div></div></div></div></div></div></div>