<div dir="auto"><div dir="auto">After the scf calculation of PbI2 system (for both Pb and I RMT is 2.31), it shows warning in total energy. Then I searched case.scf file and found<br></div><div dir="auto">":NEC01: NUCLEAR AND ELECTRONIC CHARGE 188.00000 187.98488<br> :WAR : NEC01: average large charge leakage: 5.038470138648184E-003 e/atom".</div><div dir="auto">If I increase RMT values of Pb/I, the foolwing message is shown after the initialization step</div><div dir="auto">"atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS</div><div dir="auto">atom 1 has a large sphere and is a heavy element, consider setting HDLOs and/or larger LVNS".</div><div dir="auto">There is no warning in total energy for the last and upto 6th last iterations. May I ignor this warning and continue the calculation?</div><div dir="auto"><br></div><div dir="auto">Kindly guide me.</div><div dir="auto"><br style="font-family:sans-serif;font-size:12.8px"></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 14 Jan 2020, 15:57 Subhasis Panda, <<a href="mailto:onnyorup.iit@gmail.com">onnyorup.iit@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">Thank you, Prof. Marks and Prof. Gavin for pointing this out. It's now working fine.<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jan 14, 2020 at 11:42 AM 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"><div>You positions are wrong -- just look at them! You have PbI6 with overlapping atoms because you have 0.33330000 for instance, and need 0.33333333.<br><br><div>_____<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"><div dir="ltr" class="gmail_attr">On Mon, Jan 13, 2020, 23:10 Subhasis Panda <<a href="mailto:onnyorup.iit@gmail.com" target="_blank" rel="noreferrer">onnyorup.iit@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>Dear wien2k users,</div><div>I'm trying to calculate the formation energy for RbPbI3. For that, I'm trying to estimate the energy of PbI2 and RbI. I've already calculated the energy for
RbPbI3.</div><div><br></div><div>During the run_lapw step, the following error is encountered. Looking forward to your kind help.</div><div><br></div><div>"hup: Command not found.<pre style="white-space:pre-wrap"> LAPW0 END
SELECT - Error
grep: lapw2*.error: No such file or directory
> stop error"<br></pre><pre style="white-space:pre-wrap">I have searched the mailing list for a solution and also tried to run the same by changing RMT values. Still the error persists. I'm not performing any parallel calculations.<br></pre><pre style="white-space:pre-wrap">Following is the struct file.<br><br><br>pbi2-3 <br>H LATTICE,NONEQUIV.ATOMS: 2 164_P-3m1 <br>MODE OF CALC=RELA unit=ang <br> 8.613375 8.613375 13.201632 90.000000 90.000000120.000000 <br>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 4<br>Pb NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 82.000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -2: X=0.33330000 Y=0.66670000 Z=0.26750000<br> MULT= 6 ISPLIT= 8<br> -2: X=0.66670000 Y=0.33330000 Z=0.73250000<br> -2: X=0.33330000 Y=0.66660000 Z=0.26750000<br> -2: X=0.66670000 Y=0.33340000 Z=0.73250000<br> -2: X=0.33340000 Y=0.66670000 Z=0.26750000<br> -2: X=0.66660000 Y=0.33330000 Z=0.73250000<br>I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.000 <br>LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254<br> 0.0000000-0.8660254 0.5000000<br> 1.0000000 0.0000000 0.0000000<br> 12 NUMBER OF SYMMETRY OPERATIONS<br>-1 0 0 0.00000000<br>-1 1 0 0.00000000<br> 0 0-1 0.00000000<br> 1<br>-1 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 2<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 3<br>-1 1 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 4<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 5<br> 0 1 0 0.00000000<br>-1 1 0 0.00000000<br> 0 0-1 0.00000000<br> 6<br> 0-1 0 0.00000000<br> 1-1 0 0.00000000<br> 0 0 1 0.00000000<br> 7<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 8<br> 1-1 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 9<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 10<br> 1-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 11<br> 1 0 0 0.00000000<br> 1-1 0 0.00000000<br> 0 0 1 0.00000000<br> 12</pre></div><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div><br><br><br>Best regards,<br><span style="font-family:"trebuchet ms",sans-serif">------------------------------------------------------------</span><br style="font-family:"trebuchet ms",sans-serif"><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Subhasis Panda<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Assistant Professor<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Department of Physics<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">National Institute of Technology Silchar<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Assam, India - 788010.<br></font><div><div><div><div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2"><br style="font-family:"trebuchet ms",sans-serif"></font><span style="font-family:"trebuchet ms",sans-serif">-------------------------------------------------------------</span><br></div></div></div></div></div></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><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div><br><br><br>Best regards,<br><span style="font-family:"trebuchet ms",sans-serif">------------------------------------------------------------</span><br style="font-family:"trebuchet ms",sans-serif"><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Subhasis Panda<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Assistant Professor<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Department of Physics<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">National Institute of Technology Silchar<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Assam, India - 788010.<br></font><div><div><div><div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2"><br style="font-family:"trebuchet ms",sans-serif"></font><span style="font-family:"trebuchet ms",sans-serif">-------------------------------------------------------------</span><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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