<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">I suggest looking into:</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">a) Whether experimentally this is a direct or indirect band-gap material. If it is an indirect gap, what that value is. The number in case.scf2* is the "minimum gap", not the sometimes larger direct gap. Trust experiment, do not just follow what someone else did.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">b) Look at the DOS to see what the HOMO & LUMO states are, not just the gap.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">c) From b), look at what the +U is doing. Is it pushing the d-bands lower, or the S higher? Use some deep core state as a reference (not simply the Fermi energy).</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">d) Try -eece. While it is similar to <a class="gmail_plusreply" id="m_-7642021319598711154plusReplyChip-3">+U</a> , it is not the same and might work better.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">e) Try forcing the d-states into the core. For this you would use a larger RMT and instead of -6 use ".985" for your case. This will then use dstart to handle the tails of the states that are being forced into the core. This might work, although you will probably need to add a d linearization energy at something like 1.5 Ryd to avoid getting fake d-states (and ghostbands). This is somewhat advanced.<br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jan 28, 2020 at 8:36 AM shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</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="auto">I want to simulate Li intercalation voltage in SnS2. But for that I need to simulate pristine SnS2 properly.... </div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jan 28, 2020, 19:46 Laurence Marks <<a href="mailto:laurence.marks@gmail.com" rel="noreferrer" target="_blank">laurence.marks@gmail.com</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="auto">Reducing the RMT by 30% is somewhat large.<div dir="auto"><br></div><div dir="auto">The key question is what are you trying to do? Reproducing a result with Vasp is not good science if that is your purpose. Without that information I doubt that anyone can provide useful advice <br><br><div dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jan 28, 2020, 08:11 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</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><br></div><div style="padding:20px 0px 0px;font-size:0.875rem;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif"><table cellpadding="0" 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 style="font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:medium"><div id="m_-7642021319598711154m_911454688637519050gmail-m_1901864768445345194m_-8756717295911303508m_-8596076480662659067m_2646903360084806638gmail-:340" style="font-size:0.875rem;direction:ltr;margin:8px 0px 0px;padding:0px"><div id="m_-7642021319598711154m_911454688637519050gmail-m_1901864768445345194m_-8756717295911303508m_-8596076480662659067m_2646903360084806638gmail-:33z" 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 style="outline:none;padding:10px 0px;width:22px;margin:2px 0px 0px"><div id="m_-7642021319598711154m_911454688637519050gmail-m_1901864768445345194m_-8756717295911303508m_-8596076480662659067m_2646903360084806638gmail-:34f" style="background-color:rgb(232,234,237);border:none;clear:both;line-height:6px;outline:none;width:24px;border-radius:5.5px"><img src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif" style="background:url("https://ci5.googleusercontent.com/proxy/wyO-mqxDViyCHJMD3biw9i-z2DJMRf6HOkSBkfXpvddcaLcfjOAfoTCnzlp5FPaN6eymiUrzVY7Gs8RXMHNmTjJWSZ3Tu-QhwzeHQzkG_Md-nOxACOj2MDRauiupSJWTuQYXnw=s0-d-e1-ft#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"><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>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div></div>