<div dir="ltr"><div><br></div><div class="gmail-gE gmail-iv gmail-gt" style="padding:20px 0px 0px;font-size:0.875rem;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif"><table cellpadding="0" class="gmail-cf gmail-gJ" style="border-collapse:collapse;margin-top:0px;width:auto;font-size:0.875rem;letter-spacing:0.2px;display:block"><tbody style="display:block"></tbody></table><span style="font-family:Arial,Helvetica,sans-serif;font-size:small">Dear  Professor Laurence and wien2k users,</span></div><div class="gmail-" style="font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:medium"><div id="gmail-:340" class="gmail-ii gmail-gt gmail-adO" style="font-size:0.875rem;direction:ltr;margin:8px 0px 0px;padding:0px"><div id="gmail-:33z" class="gmail-a3s gmail-aXjCH" style="overflow:hidden;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:small;line-height:1.5;font-family:Arial,Helvetica,sans-serif"><div dir="ltr"><div><br></div><div>                                      with reference to my earlier mail on SnS2, I have checked the change in RMT (for avoiding Ghostband) with U and corresponding band gap. The details are as follows;</div><div><br></div><div>U = 7 eV      RMT reduction 6%     Band gap = 1.460 eV</div><div>U = 8 eV      RMT reduction 15%    Band gap= 1.475 eV</div><div>U= 9 eV       RMT reduction 30%    Band gap = 1.512 eV</div><div><br></div><div>I have not able to reproduce the band gap ~ 2.1 eV as computed earlier using Vasp (<span style="font-family:"Times New Roman";font-size:16px;text-align:justify">Phys. Chem. Chem. Phys., 2016, 18, 318). Also, whether 30% reduction of RMT  is acceptable???</span></div><div><span style="font-family:"Times New Roman";font-size:16px;text-align:justify"><br></span></div><div><span style="font-family:"Times New Roman";font-size:16px;text-align:justify">Looking forward to further guidance from you.</span></div><div><span style="font-family:"Times New Roman";font-size:16px;text-align:justify"><br></span></div><div><span style="font-family:"Times New Roman";font-size:16px;text-align:justify">with regards,</span></div></div><div class="gmail-yj6qo gmail-ajU" style="outline:none;padding:10px 0px;width:22px;margin:2px 0px 0px"><div id="gmail-:34f" class="gmail-ajR" tabindex="0" style="background-color:rgb(232,234,237);border:none;clear:both;line-height:6px;outline:none;width:24px;border-radius:5.5px"><img class="gmail-ajT" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif" style="background: url("https://www.gstatic.com/images/icons/material/system/1x/more_horiz_black_20dp.png") 50% 50% / 20px no-repeat; height: 11px; opacity: 0.7; width: 24px;"></div></div></div></div></div><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div></div>