[Wien] Problem in Optimization of an AFM structure

[Muhammad Sajjad]

Dear Users

I am running optimization for a ternary half metallic ferromagnet at 75
doping. But I am unable to get the minimum energy point in the parabolic
curve. , Gmax is 12, and Rkmax is 7. 100 k-points are given and generated
k-points were 12 like this:

  symmetry operations without inversion

 inversion added (non-spinpolarized non-so calculation)

  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)

 length of reciprocal lattice vectors:   0.832   0.832   0.294   6.564
6.564   2.321

  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)

          12  k-points generated, ndiv=           6           6           2

KGEN ENDS

0.000u 0.008s 0:00.00 0.0%      0+0k 0+48io 0pf+0w

The opt.graph at -5, 0, 5-------40 is.

[image: Inline image 2]

In another calculation I have used Gmax is 16, and Rkmax is 8 but the
results same. Also I found the there is an irragular up and down
fluctuation in CTEST and ETEST like this

[image: Inline image 3]


Please suggest me the possible solution. I have flip the proper spins.


True regards and thanks

M. Sajjad
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