Dear Laurence, 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).
Looking forward to some solution this time. Thanks in advance. with regards, On Thu, Dec 31, 2015 at 8:53 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > I have said this many times; reducing the mixing parameter (correctly > called the greed https://en.wikipedia.org/wiki/Greedy_algorithm) 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. > > Returning to the question, without more information nobody will be able to > help you. What is the symmetry, RMTs etc ? > > N.B., there is no such thing as "PORT mixing" > > On Thu, Dec 31, 2015 at 8:57 AM, shamik chakrabarti <shamik...@gmail.com> > wrote: > >> Dear wien2k users, >> >> 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? >> >> 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. >> >> Thanks in advance. >> >> with regards, >> >> -- >> Shamik Chakrabarti >> Senior Research Fellow >> Dept. of Physics & Meteorology >> Material Processing & Solid State Ionics Lab >> IIT Kharagpur >> Kharagpur 721302 >> INDIA >> > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > Corrosion in 4D: MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://email@example.com/index.html > > -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA
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