AW: [Wien] I want to calculate FeNi with lower symmetry(MAE is too sensitive to the input parameter)

[yasuharu_shiraishi at fujifilm.co.jp]

Dear P Blaha,

Thank you for your advice!
I understand reason of this problem!

Sorry, I have more one question.

I also calculated MAE of FePt ternary alloy using WIEN2k,
and I used 10000 of k point that  I think it is large enough.
But if I changed parameters, MAE value changed large.

I calculated MAE of FePt as follows.

I set coordinate of FePt as follows.
(a=b=2.72236, c=3.71, Fe(0.0, 0.0, 0.0) Pt(0.5, 0.5, 0.5))

I set calculation parameter as follows.
k=10000
Gmax=14.0
Emax=10.0
Rkmax=9.0
MT radius(Rmt) of Fe = 2.50
MT radius(Rmt) of Pt = 2.50
P1/2 correction is added to both Fe and Pt.
Easy axis is (0. 0. 1.) and hard axis is (1. 1. 0.)

If I change Rmt of Fe from 2.50 to 2.52 and Rmt of Pt from 2.50 to 2.52 and
I did not
change other parameter, and MAE changes from 0.155mRy to
0.218mRy(RKmax=9.0)

Further, Rkmax changes from 9.0 to 10.0 with Rmt=2.52(Fe and Pt same
value),
MAE value reversed from [001] to [110](!!)(MAE= -0.425Ry)

I think MAE is too sensitive to the input parameter Rmt or Rkamx although
parameter changes a little.
So I have difficulty for determing MAE.
Does MAE depend on a little bit parameter changing(Rmt only 0.02 bohr or
Rkmax only 9.0 to 10.0)?

Bset regards.
Yasuharu shiraishi