I don't remember seeing that error before with BiFeO3. Are you using an
old WIEN2k version? If so, upgrade to the latest version. Are you sure
you entered the structure parameters into StructGen correctly? The
common problem in the past seemed to be that users would enter the
structure parameters for it in the wrong setting for the R spacegroup
lattice [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10677.html
,
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10690.html ].
On 3/5/2016 11:42 AM, Qasim Mahmood wrote:
Respected wien2k users i am trying to run the calculations of BiFeO3,
during initialization core leakage error occur , I try to do even with
energy -9.0 instead of -6.0 but fail......then i also try by verying
RMT but then overlaping error ...please help me who i can overcome
this error..........
Regards*/
Mr.Qasim Mahmood
/*
*/Ph.D Schollar, PU,Lahore,Pakistan/*
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