<div dir="auto"><div>Remove the U, I suspect it is unphysical. Probably it is not acting on the full Sn d semicore states but in fact on the tails of the sulphur.</div><div dir="auto"><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" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a></div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Mon, Jan 27, 2020, 04:22 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">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">But in that case also we are getting ghostband error...with GGA it is running fine, while with GGA+U with U=9 eV for 4d of Sn....the ghostband error appears with -1.56 ry for Sn-d in case.in1...what to do?<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 27 Jan 2020 at 15:42, Laurence Marks <<a href="mailto:laurence.marks@gmail.com" rel="noreferrer 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"><div>The ghostbands almost certainly arise because of the change you made to the d-orbital linearization energy.<div dir="auto"><br></div><div dir="auto">I strongly recommend that you stay with the default linearization energies and don't adjust them yourself.<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><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jan 26, 2020, 23:27 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">Dear Wien2k users,<div><br></div><div>
We have successfully completed the simulation of SnS2 with GGA. However, the simulation show zero bandgap. Hence, we have applied U=9 eV ( Ref:<p class="MsoNormal" style="margin:0pt 0pt 0.0001pt;text-align:justify;font-family:Calibri" align="justify"><span style="font-family:"Times New Roman";font-size:12pt"> </span><span style="font-family:"Times New Roman";font-size:12pt">Phys. Chem. Chem. Phys., 2016, 18, 318)</span><span style="font-family:Arial,Helvetica,sans-serif"> to 4d orbital of Sn.. The simulation then get stuck with ghostband error. </span></p><p class="MsoNormal" style="margin:0pt 0pt 0.0001pt;text-align:justify;font-family:Calibri" align="justify"><span style="font-family:Arial,Helvetica,sans-serif"><br></span></p><p class="MsoNormal" style="margin:0pt 0pt 0.0001pt;text-align:justify;font-family:Calibri" align="justify"><span style="font-family:Arial,Helvetica,sans-serif">We have modified the case.in1 file as below:</span></p><p class="MsoNormal" style="margin:0pt 0pt 0.0001pt;text-align:justify;font-family:Calibri" align="justify"><span style="font-family:Arial,Helvetica,sans-serif"><br></span></p>WFFIL EF=.129818581025 (WFFIL, WFPRI, ENFIL, SUPWF) <br> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 2 -0.15 0.002 CONT 1 <br> 2 0.30 0.000 CONT 1<br> 0 0.30 0.000 CONT 1<br> 1 0.30 0.000 CONT 1<br> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 0 -1.02 0.002 CONT 1<br> 0 0.30 0.000 CONT 1<br> 1 0.30 0.000 CONT 1<br>K-VECTORS FROM UNIT:4 -9.0 1.5 57 emin / de (emax=Ef+de) / nband<br><p class="MsoNormal" style="margin:0pt 0pt 0.0001pt;text-align:justify;font-family:Calibri" align="justify"><span style="font-family:Arial,Helvetica,sans-serif">.</span><br></p>In this file <b>we have changed the energy parameter of Sn d orbital from -1.56 to -0.2/-0.15. </b>With this change the structural optimization by change in volume (with a:b:c<br clear="all"><div>=constant) and c/a optimization has run fine. However, with this optimized structure when we move on to run DOS, Ghost band appears as below:</div><div><br></div><div>QTL-B VALUE .EQ. 27.87299 in Band of energy 0.11786 ATOM= 1 L= 2<br> Check for ghostbands or EIGENVALUES BELOW XX messages<br> Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!!<br><br><br>:WARN : QTL-B value eq. 27.87 in Band of energy 0.11786 ATOM= 1 L= 2<br>:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch)<br></div><div><br></div><div> I am sending the struct file with this mail.</div><div><br></div><div>Looking forward to your reply eagerly.</div><div><br></div><div>with regards,</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></div>
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</blockquote></div><br clear="all"><br>-- <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>
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