[Wien] MAE calculation

[yasuharu_shiraishi at fujifilm.co.jp]

Dear wien-users,
    I  calculate  MAE  of  bilayer  transition  metal  phase(FeNi) with s-o
  calculation.  But  It is strange that total energy of easy axis is higher
  than that of hard axis. So I want to ask three questions.
    First,  according to User Guide, Kmax should be about 3.5 in APW+lo, so
  I use R*Kmax 8.0, but I do not know how to define Gmax. So I want to know
  how  to  define  it. Second, I want to know how to define energy of Local
  Orbital  in APW+lo of Fe and Ni which are defined as El in case.in1 file.
  Third, I want to know how to define energy El of Local Orbital correction
  for  s-o  interaction in case.inso file. I use same energy El in case.in1
  file  which represend for energy of Local Orbital in APW+lo. Best regard.

  (a)My calculation parameters is as follows

  k = 10000
  R*Kmax = 8.0  Gmax = 14.0(default)  Emax =10.0
  coordinate of Fe is (0 0 0) and Ni is (0.5 0.5 0.5) symmetry is P
  Rmt (Fe=2.3, Ni=2.3)

  (b)Total energy of FeNi is as follows

  FeNi(easy axis [0. 0. 1.])     Total energy  -5577.963872
  FeNi(hard axis [1. 1. 0.])     Total energy  -5577.963888

  (c)My case.in1 file is as follows

  WFFIL        (WFPRI, SUPWF)
    8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
    0.30     5   0       (GLOBAL  E-PARAMETER  WITH n OTHER CHOICES, global
  APW/LAPW)
   0    0.30      0.000 CONT 1
   0   -6.46      0.005 STOP 1
   1    0.30      0.000 CONT 1
   1   -3.96      0.005 STOP 1    (I also use -3.96 for case.inso file)
   2    0.30      0.010 CONT 1
    0.30     5   0       (GLOBAL  E-PARAMETER  WITH n OTHER CHOICES, global
  APW/LAPW)
   0    0.30      0.000 CONT 1
   0   -7.89      0.005 STOP 1
   1    0.30      0.000 CONT 1
   1   -4.95      0.005 STOP 1    (I also use -4.95 for case.inso file)
   2    0.30      0.010 CONT 1
  K-VECTORS   FROM   UNIT:4    -10.0         10.0        emin/emax   window

  (d)My case.in2 file is as follows

  TOT             (TOT,FOR,QTL,EFG,FERMI)
        -9.0        34.0  0.50  0.05                 EMIN,  NE,  ESEPERMIN,
  ESEPER0
  TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
    0 0  2 0  4 0  4 4  6 0  6 4
    0 0  2 0  4 0  4 4  6 0  6 4
   14.          GMAX
  FILE        FILE/NOFILE  write recprlist

  (e)My case.inso file is as follows

  WFFIL
   4  1  0                      llmax,ipr,kpot
   -10.0000   10.0000           emin,emax (output energy window)
   0.   0.   1.(or  (1.  1.  0.))     direction  of  magnetization (lattice
  vectors)
   2                            number of atoms for which RLO is added
   1      -3.96    0.005   STOP   atom number,e-lo,de (case.in1), repeat NX
  times
   2     -4.95   0.005   STOP
   0 0                          number of atoms for which SO is switch off;
  atoms

  (f)My procedure of calculation is as follows

  init_lapw
  initso_lapw(direction of M is (0, 0, 1,) or (1, 1, 0,))
  x dstart　(because symmetry changes)
  x dstart -up
  x dstart -dn
  runsp_lapw -i 512 -cc 0.000001
  save_lapw case_nrel
  runsp_lapw -so -i 512 -cc 0.000001
  save_lapw case_nrel
  runsp_lapw -so -orb -i 512 -cc 0.000001
  x lapwdm -up -so -c