<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" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;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 data-smartmail="gmail_signature" 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:0 0 0 .8ex;border-left:1px #ccc solid;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_-8756717295911303508m_-8596076480662659067m_2646903360084806638gmail-:340" style="font-size:0.875rem;direction:ltr;margin:8px 0px 0px;padding:0px"><div id="m_-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_-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" 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>
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