I cannot reproduce this.
Starting with a case.inst which is nonmagnetic for all atoms except for
the AFM Yb, it converges (of course very slowly with the 4f electrons in
standard PBE), but in WIEN2k_21 it is stable.
In any case, is this the experimentally observed AFM structure ???
Am 9/13/21 um 7:22 AM schrieb 413119...@nitt.edu:
Respected sir,
I have a R-3m compound.While making super cell its
symmetry is lowered to P1.So while initialising the X symmetry it shows
some warning that the sgroup is hexagonal and you have to change it to
the appropriate s group.If i neglect this and run SCF cycle whether it
shows any error.I request you kindly to look into this. I have also
attached the struct file with this.I extended the super cell in x
direction(2:1:1).When i run AFM calculation i am getting ghostband error.
l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message
in uplapw2.error
When i checked the Scf files it shows to change the energy values for an
atom with a particular L.When i try this then the error shift to other
atom.So is this a problem due to my structure file.How can i resolve
this error?
with regards
Narayanan Namboodiri P
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
