[Wien] MAE calculation

[yasuharu_shiraishi at fujifilm.co.jp]

Dear Torsten Andersen, Sergei Ostanin, and Wien-users.

  Dear Torsten Andersen, and Sergei Ostanin,
  Please forgive me to answer too late.
  I  have  done  MAE  calculation  of FeNi with s-o calculation for several
  months,
  and I get good MAE value for FeNi !

  If  I  choose Emax from 10.0 to 50.0, total energy is converged within 1μ
  Ry.
  Total energy of FeNi is converged as follows!

  FeNi(easy axis [0. 0. 1.])     Total energy  -5577.963305
  FeNi(hard axis [1. 1. 0.])     Total energy  -5577.963294

  SO I get MAE value as 0.000011Ry, and experimental value is 0.000019Ry,
  so I think it is a good value!
  But I have a question that Emax=50.0 is too large and strange.
  I  understand that Emax is range of Kohn-Sham equation of eigen value and
  must be between DOS, and it should to be converged at Emax = 10.0,
  but it is converged at Emax =50.0.
  Best regard.

  (a) Another parameters is as follows
  ・k = 10000
  ・R*Kmax = 8.0  Gmax = 14.0(default)
  ・Coordinate of Fe is (0 0 0) and Ni is (0.5 0.5 0.5),　and symmetry is
  P.
  ・Rmt (Fe=2.35, Ni=2.35)



  Dear Torsten Andersen,
  Thank you for your advice!
  1)I dont optimize structure. I use lattice parameter of experimental
  value.
  2)I get a same result if I change calculation pattern as follows.
  ・berore
  runsp_lapw  -i  512  -cc  0.000001
  save_lapw  case_rel
  runsp_lapw  -so  -i  512  -cc  0.000001
  ・after
  runsp_lapw  -so  -i  512  -cc  0.000001
  3)I use easy and hard axis of experimental value.



  Dear Sergei Ostanin,
  Thank you for your advice!
  But  I am beginner of first principle calculation. So it is difficult for
  me to understand KKR.
  But I have great teacher, I will study KKR soon. But I want to know how I
  can get it.