<div dir="ltr">Dear Laurence,<div><br></div><div> I have converted a 14 atomic Fd3m cell to an 1x1x1 supercell with target lattice primitive. This has transformed the cell to a 56 atomic cell with all 56 atoms inequivalent. Rmt (Ti)=1.8, Rmt(Fe)=1.77, Rmt (Li) = 1.54, Rmt (O)=1.53. I have also changed the MSR1 mixing scheme to PRATT (sorry for the mistake in the last mail). </div><div><br></div><div>Looking forward to some solution this time.</div><div><br></div><div>Thanks in advance.</div><div><br></div><div>with regards, </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Dec 31, 2015 at 8:53 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I have said this many times; reducing the mixing parameter (correctly called the greed <a href="https://en.wikipedia.org/wiki/Greedy_algorithm" target="_blank">https://en.wikipedia.org/wiki/Greedy_algorithm</a>) is not a clever thing to do. While the general written and unwritten literature says that this is an appropriate thing to do, it is WRONG and a complete misunderstanding of what mixing algorithms really do. If this was an exam, giving "reduce the mixing" as an answer to problems would receive an F from me.<div><br></div><div>Returning to the question, without more information nobody will be able to help you. What is the symmetry, RMTs etc ?</div><div><br></div><div>N.B., there is no such thing as "PORT mixing"</div></div><div class="gmail_extra"><div><div class="h5"><br><div class="gmail_quote">On Thu, Dec 31, 2015 at 8:57 AM, shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div dir="ltr">Dear wien2k users,
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<div> I have simulated properties of one titanate based oxide materials with GGA+U. The structure contains 56 inequivalent atoms. The simulated properties are well confronted with experimental properties. However, while the optimized
structure obtained with GGA+U is used to simulate electronic structure with mbj potential, ghostband error arises for p orbital of one of the oxygen atom of the compound. Can anybody figure out the possible cause for this error?</div>
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<div>Computational parameters are: Rmt*Kmax=7, K-points=14, Port mixing scheme with mixing parameter 0.2. However, even after decreasing the mixing parameter to 0.05 the same error appears for another oxygen atom of the structure.</div>
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<div>Thanks in advance.</div>
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<div>with regards, <span><font color="#888888"><br clear="all">
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<div>Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA</div>
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</blockquote></div><br><br clear="all"><div><br></div></div></div><span class="HOEnZb"><font color="#888888">-- <br><div><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature">Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA</div>
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