Dear Prof Blaha and Wien2k users
I want to put an impurity atom to a body centred tetragonal unit cell(I4/mmm)
So first I make the supercell 2X2X2 and then in the structure file I
replace a particular atom by another atom. in init_lapw calculation after
putting nn=2 it shows
WARNING: ityp not equ
uisiana State University
Baton Rouge, LA 70803-4001
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> If I accept the new case.struct_sgroup the new space group will be
> different than the original structure. Will that give the correct answer?
Yes -- because introducing an impurity *does* lower the symmetry.
Stefaan
Probably nn has suggested you an alternative case.struct? Accept that
one, and try again. Or even better: after having inserted the impurity,
run sgroup (x sgroup) and if there are no errors accept the proposed
case.struct_sgroup.
In case you keep having errors: did you adapt the multiplicity
at/mailman/listinfo/wien
>
--
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Depends what you mean with "find"?
(1) No:You will not find the Stoner parameter in one of the output files.
(2) YES: You may write some own subroutine to calculate the Stoner parameter
from a Wien calculation.
Some methods to calculate it are given in the textbook:
J. K?bler, Theory of itin
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