[Wien] MAE calculation

[Torsten Andersen]

Dear Wien-User,

first of all, I do not think it is a problem with Gmax. But since every 
little detail can be important when you want to calculate MAE, you 
should consider:

1) Did you optimize your structure?

2) Do you get the same result if you directly calculate the last of the 
runsp_lapw mentioned below (and skip the two first ones)?

3) What do you get in between your "hard" and "easy" axes?

Also, I am not so sure whether you can trust results for the MAE that 
are less than 1 meV.

And, of course, no method is perfect, so it could be an artefact of the 
method.

You might want to try to increase R*Kmax to about 9-10. Watch the 
changes in the total energy as a function of R*Kmax.

Best regards,
Torsten Andersen.

yasuharu_shiraishi at fujifilm.co.jp wrote:
> 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$B!!(B(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
> 
> 
> 
> 
> 
> 
> 
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> 

-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/

Symposium on Excited-state properties of solids, Mannheim 2005:
See: http://cmt.physik.uni-kl.de/XSM05/