<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#330099"><span style="font-size:12.8px;font-family:arial,sans-serif;color:rgb(34,34,34)">Dear Users</span><br></div><div class="gmail_quote"><div dir="ltr"><div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">I have performed bandstructure calculations using HSE06 and then performed<span> </span><span class="m_-958175862492796067gmail-il">wannier</span><span> </span>calculations<wbr>. In HSE06 bandgap is 0.543eV while in<span> </span><span class="m_-958175862492796067gmail-il">wannier </span>calculations its turned to 1.34eV.I have used following parameters for calculations of wannier function.Is it reasonable although the bandstructure looks fine.please suggest,</div><div style="background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><div><span style="font-size:12.8px">SYSTEM = nD-structure</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Startparameter for this run:</span></div><div><span style="font-size:12.8px"> PREC = N # medium, high low</span></div><div><span style="font-size:12.8px"> ISTART = 0 # job : 0-new 1-cont 2-samecut</span></div><div><span style="font-size:12.8px"> ICHARG = 12 # charge: 1-file 2-atom 10-const</span></div><div><span style="font-size:12.8px"># ISPIN = 2 # spin polarized calculation?</span></div><div><span style="font-size:12.8px"> NPAR = 24</span></div><div><span style="font-size:12.8px"> LPLANE = T</span></div><div><span style="font-size:12.8px">Exchange correlation treatment:</span></div><div><span style="font-size:12.8px"> #GGA = PE</span></div><div><span style="font-size:12.8px">Electronic Relaxation 1</span></div><div><span style="font-size:12.8px"> ENCUT = 500</span></div><div><span style="font-size:12.8px"> NELM = 100</span></div><div><span style="font-size:12.8px"> EDIFF = 1E-06 # stopping-criterion for ELM</span></div><div><span style="font-size:12.8px"> LREAL = F # Auto, T, F, real-space projection</span></div><div><span style="font-size:12.8px"> ISMEAR = 0 ; SIGMA = 0.01 # broadening in eV -4-tet -1-fermi 0-gaus</span></div><div><span style="font-size:12.8px"> NELMIN= 8</span></div><div><span style="font-size:12.8px"> NELMDL= -5 # of ELM steps</span></div><div><span style="font-size:12.8px"> LMAXMIX = 4 # defalut: 2, d: 4, f: 6; ! max onsite mixed and CHGCAR</span></div><div><span style="font-size:12.8px"> VOSKOWN= 0 # Vosko Wilk Nusair interpolation</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Ionic relaxation</span></div><div><span style="font-size:12.8px"> EDIFFG = -0.01 # stopping-criterion for IOM</span></div><div><span style="font-size:12.8px"> NSW = 0 # number of steps for IOM</span></div><div><span style="font-size:12.8px"> IBRION = 2 # ionic relax: 0-MD 1-quasi-New 2-CG</span></div><div><span style="font-size:12.8px"> ISIF = 2 # stress and relaxation</span></div><div><span style="font-size:12.8px"> ISYM = 0 # 0-nonsym 1-usesym 2-fastsym</span></div><div><span style="font-size:12.8px"> POTIM = 0.2 # time-step for ionic-motion</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">DOS and BANDS related values:</span></div><div><span style="font-size:12.8px"> EMIN = 10.00</span></div><div><span style="font-size:12.8px"> EMAX = -10.00 # energy-range for DOS</span></div><div><span style="font-size:12.8px"> EFERMI = 0.00</span></div><div><span style="font-size:12.8px"> NBANDS = 112</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Electronic relaxation 2 (details)</span></div><div><span style="font-size:12.8px"> IALGO = 38 # algorithm</span></div><div><span style="font-size:12.8px"> LDIAG = T # sub-space diagonalisation</span></div><div><br></div><div><span style="font-size:12.8px">Write flags</span><br></div><div><span style="font-size:12.8px"> LORBIT = 11 # 0 simple, 1 ext, 2 COOP (PROOUT)</span><br></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">M2 optb88</span><br></div><div><span style="font-size:12.8px"> GGA = BO</span></div><div><span style="font-size:12.8px"> PARAM1 = 0.1833333333</span></div><div><span style="font-size:12.8px"> PARAM2 = 0.2200000000</span></div><div><span style="font-size:12.8px"> LUSE_VDW = .TRUE.</span></div><div><span style="font-size:12.8px"> AGGAC = 0.0000</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Hybrid calculations</span></div><div><span style="font-size:12.8px"> LHFCALC = .TRUE.</span></div><div><span style="font-size:12.8px"> HFSCREEN = 0.2</span></div><div><span style="font-size:12.8px"> NBANDS = number of occupied bands</span></div><div><span style="font-size:12.8px"> ALGO = All</span></div><div><span style="font-size:12.8px"> TIME = 0.4</span></div><div><span style="font-size:12.8px"> PRECFOCK = Fast ! used PRECFOCK = Normal for high quality calculations</span></div><div><span style="font-size:12.8px"># NKRED = 2 ! omit flag for high quality calculations</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">LWANNIER90 = .TRUE.</span></div><span class="HOEnZb"><font color="#888888"><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px"><div><img src="cid:ii_jin2mnin0_1641d1637c4c27ea" width="472" height="332"><br></div><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px"><br></div></font></span></div><span class="HOEnZb"><font color="#888888">
<br clear="all"></font></span></div><span class="HOEnZb"><font color="#888888"><div><div class="m_-958175862492796067gmail_signature"><div dir="ltr"><b><font face="verdana, sans-serif" style="background-color:rgb(243,243,243)" color="#351c75">ABDUL JALIL<br>Lecturer<br>Department of Physics<br>00923315192550,0519057214</font></b><div><b><font face="verdana, sans-serif" style="background-color:rgb(243,243,243)" color="#351c75">Allama Iqbal Open university,</font></b><b style="color:rgb(53,28,117);background-color:rgb(243,243,243)"><font face="verdana, sans-serif"> Islamabad Pakistan.</font></b></div><div><span style="background-color:rgb(243,243,243)"><font color="#351c75"><b><font face="verdana, sans-serif"><a href="http://www.aiou.edu.pk/" target="_blank">http://www.aiou.edu.pk/</a></font></b><b><font face="verdana, sans-serif"><br></font></b></font></span></div></div></div></div>
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