<div dir="auto"><div dir="auto" style="font-family:sans-serif;font-size:12.8px"><br>1) Use runsp_c.</div><div dir="auto" style="font-family:sans-serif;font-size:12.8px">2) First converge with U=7, then increase.</div><div dir="auto" style="font-family:sans-serif;font-size:12.8px">3) Reduce your RMTs by a further 5-10%.</div><div dir="auto" style="font-family:sans-serif;font-size:12.8px">4) Look at the PBE/mBJ DOS to see what is going wrong, don't just look at the gap.</div><br><div data-smartmail="gmail_signature">_____<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">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jan 27, 2020, 05:13 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">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 dir="ltr"><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 27 Jan 2020 at 16:23, 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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">Having a metal rather than an insulator is more of an issue than the gap.<div dir="auto"><br></div><div dir="auto">1) Are you using runsp_c ? The system should not be magnetic, so it will be both faster and more stable.</div></div></blockquote><div> No...I am using spin polarization <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 dir="auto">2) First converge with PBE, then turn +U on. Maybe only use 5 eV first. Test versus the U value.</div></div></blockquote><div> With PBE there is huge underestimation of lattice parameter (by 1.1 Angstorm)...while with PBE+U there is less overestimation (by 0.5 Angstorm) . I have seen with U = 7 eV there is no Ghostband error while with U=8 or 9 eV there is Ghostband error.</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 dir="auto">3) Reduce your RMTs by 5-10%. While larger values can be faster, they can also be less stable.</div></div></blockquote><div> I have reduced RMT by 6% during structure optimization. <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 dir="auto">4) Look at the PBE/mBJ DOS to see what is going wrong.<br></div></div></blockquote><div> PBE is giving metallic dos while mbj is giving 0.278 eV gap </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 dir="auto"><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" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jan 27, 2020, 04:36 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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Again, in that case we are not getting accurate band gap. With GGA it is metallic while the reported value is 2.2 eV with VASP....I have also tried mbj, however it gives 0.278 eV<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 27 Jan 2020 at 16:01, 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>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 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 noreferrer" target="_blank">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" rel="noreferrer 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">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 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 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 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"><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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