<div dir="ltr"><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/f096b5c4557ccbb6c68115a49bd03aac3e9c0e59.png?u=2844509"><div dir="ltr"><div dir="ltr"><div></div>Dear Prof. Peter Blaha,<div><br></div><div>Thank you very much for quick response. I have a doubt. Actually, I have 6 P atom in case.struct and all P atom has -0.73 for the LO-energy of the P atom. So, should I change it for all P atom in case.in1c. For your kind information, the structure doesn't have inversion symmetry. Below is the P atoms details in case.in1c file.</div><div><br></div><div>These are for P atoms in case.in1c:</div><div><br></div><div><div>0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 0 0.30 0.0000 CONT 1</div><div> 0 -0.73 0.0010 CONT 1</div><div> 1 0.30 0.0000 CONT 1</div><div> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 0 0.30 0.0000 CONT 1</div><div> 0 -0.73 0.0010 CONT 1</div><div> 1 0.30 0.0000 CONT 1</div><div> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 0 1.00 0.0000 CONT 1</div><div> 0 -0.73 0.0010 CONT 1</div><div> 1 0.30 0.0000 CONT 1</div><div> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 0 0.30 0.0000 CONT 1</div><div> 0 -0.73 0.0010 CONT 1</div><div> 1 0.30 0.0000 CONT 1</div><div> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 0 0.30 0.0000 CONT 1</div><div> 0 -0.73 0.0010 CONT 1</div><div> 1 0.30 0.0000 CONT 1</div><div> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 0 0.30 0.0000 CONT 1</div><div> 0 -0.73 0.0010 CONT 1</div><div> 1 0.30 0.0000 CONT 1</div><div><br></div></div><div><br></div><div>Please suggest me. I would be thankful to you.</div><div><br></div><div>Thanks</div><div><br></div><div>Sandeep</div><div><br></div><div><br></div><div><br><div><br></div><div><br><br><br></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Fri, Sep 7, 2018 at 1:48 PM sandeep Kumar <<a href="mailto:sandeepk.phy@gmail.com">sandeepk.phy@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"><img width="0" height="0" class="m_5714733842551766114mailtrack-img" alt="" style="display:flex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div></div>Dear Professor Peter Blaha and WIEN2k Users,</div><div dir="ltr"><br><div>I am working on the electronic structure of NaCaPO4 and I found an error below during SCF calculations:</div><div><br></div><div>Output of case.scf2:</div><div><br></div><div><div> QTL-B VALUE .EQ. ********** in Band of energy -2.10465 ATOM= 14 L= 0</div><div> Check for ghostbands or EIGENVALUES BELOW XX messages</div><div> Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!!</div><div><br></div><div><br></div><div>:WARN : QTL-B value eq.******* in Band of energy -2.10465 ATOM= 14 L= 0</div><div>:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch)</div></div><div><br></div><div>Output of case.scf1:</div><div><br></div><div><div> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 14</div><div>:e__0014: OVERALL ENERGY PARAMETER IS 0.1000</div><div> OVERALL BASIS SET ON ATOM IS LAPW</div><div>:E0_0014: E( 0)= 0.5000</div><div> APW+lo</div><div>:E0_0014: E( 0)= -0.7300 E(BOTTOM)= -1.270 E(TOP)= -200.000 2 -1 167</div><div> LOCAL ORBITAL</div><div>:E1_0014: E( 1)= 0.1000</div><div> APW+lo</div></div><div><br></div><div><br></div><div>I have used way what Prof. Peter Blaha and others suggested to resolve this problem earlier, still I could not able to resolve. In addition, the RMT for Na, Ca, P, and O are 2.18, 2.18, 138 and 1.52, respectively.</div><div><br></div><div>I really appreciate any advices that can help me to resolve this problem.<br></div><div><br></div><div>Thanks in advance!</div><div><br></div><div>Sandeep</div><div><br></div><div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="m_5714733842551766114gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Dr. Sandeep Kumar (Postdoctoral Research Fellow)<br>Institute for Nanotechnology & Advanced Materials, </div><div>Department of Chemistry,<br>Bar-Ilan University, Ramat-Gan 52900, Israel<br></div></div></div></div></div><br></div></div></div></div></div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Dr. Sandeep Kumar (Postdoctoral Research Fellow)<br>Institute for Nanotechnology & Advanced Materials, </div><div>Department of Chemistry,<br>Bar-Ilan University, Ramat-Gan 52900, Israel<br></div></div></div></div></div>