Dear sir, Thank you very much for your suggestions. I have again simulated with -7.0Ry separation energy and encountered the same error in first cycle. For this calculation, the parent material is NaFeSnO4 which is an anti-ferromagnetic material confirmed experimentally. The anti-ferromagnetic nature arises due to antiparallel spin orientation of Fe atoms, distributed in two different 4c sites. Each of these 4c sites are equally shared by Fe and Sn atom. In this case, we have broken symmetry using vasp and run spin-polarized calculation with GGA+U scheme. For Fe atoms we have taken Ueff=6eV. The case.inst for this simulation is as follows; Na Ne 1 3,-1,0.5 N 3,-1,0.5 N Na Ne 1 3,-1,0.5 N 3,-1,0.5 N Fe Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,0.0 N 3,-3,2.5 N 4,-1,0.5 N 4,-1,1.0 N Fe Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.5 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,0.5 N Sn Kr 5 4, 2,2.0 N 4, 2,2.0 N 4,-3,3.0 N 4,-3,3.0 N 5,-1,1.0 N 5,-1,1.0 N 5, 1,1.0 N 5, 1,1.0 N 5,-2,0.0 N 5,-2,0.0 N Sn Kr 5 4, 2,2.0 N 4, 2,2.0 N 4,-3,3.0 N 4,-3,3.0 N 5,-1,1.0 N 5,-1,1.0 N 5, 1,1.0 N 5, 1,1.0 N 5,-2,0.0 N 5,-2,0.0 N Fe Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.5 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,0.5 N Fe Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,0.0 N 3,-3,2.5 N 4,-1,0.5 N 4,-1,1.0 N Sn Kr 5 4, 2,2.0 N 4, 2,2.0 N 4,-3,3.0 N 4,-3,3.0 N 5,-1,1.0 N 5,-1,1.0 N 5, 1,1.0 N 5, 1,1.0 N 5,-2,0.0 N 5,-2,0.0 N Sn Kr 5 4, 2,2.0 N 4, 2,2.0 N 4,-3,3.0 N 4,-3,3.0 N 5,-1,1.0 N 5,-1,1.0 N 5, 1,1.0 N 5, 1,1.0 N 5,-2,0.0 N 5,-2,0.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N **** **** END of input (instgen_lapw) Is this approach wrong? If wrong, then kindly help me to break the symmetry so that I could get some meaningful result. Thanks in advance With regards
On Tue, Feb 4, 2020 at 9:33 PM Laurence Marks <[email protected]> wrote: > Several other points: > 1) It appears that you did not to follow the standard initiation. Your > atom positions have errors, for instance atom 2 is > ATOM -2: X=0.77850183 Y=0.75000002 Z=0.15072562 and should be > ATOM -2: X=0.77850183 Y=0.75000000 Z=0.15072562 > This can matter. With this corrected Wien will (properly) switch axes to > put the mirror down z. > > 2) It looks like you used a non-standard energy in lstart, to avoid core > leaking. These are warnings, and you should not adjust too much > particularly when you have a complex structure with (perhaps) inaccurate > atomic positions. I suggest just using -7, your use of -10 (?) was not > needed. > > 3) Beware that Vasp can reduce symmetry inappropriately. I would start of > with the published Pnma symmetry and occupy one of the Fe sites and one of > the Sn sites. > > 4) You will need to look into the magnetism. I don't know if this is > ferromagnetic or anti-ferromagnetic. If the later you will need to break > the symmetry appropriately (carefully). > > 5) I doubt that you will get meaningful results unless you use either > -eece or +U for the Fe sites. > > On Tue, Feb 4, 2020 at 9:25 AM Peter Blaha <[email protected]> > wrote: > >> Does the problem happen in the first scf cycle or later on ??? >> >> If it is later, make sure :NEC01 is ok in the scf fle. >> >> Check case.scf1 to see where the actual E-parameters for atom 5 l=2 are. >> If the E-parameters for APW and for the LO are too close ---> ghostbands >> >> >> Are you sure you need the Sn-s semicore states ?? >> >> >> >> -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > Corrosion in 4D: www.numis.northwestern.edu/MURI > 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 > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- Yours Sincerely ------------------------ Biswajit Mandal PhD Research Scholar Department of Physics IIT Patna Bihta, Patna-801103 INDIA
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