[Wien] Problem in Optimization of an AFM structure

[Laurence Marks]

The changes is ETEST/CTEST are not relevant, ignore them.

You probably setup the cell badly, with inappropriate lattice parameters or
symmetry. Use a viewer (e.g. Xcrygen) to look at it and check the
interatomic distances.

______________________________
Laurence Marks
Dept Mat Sci & Eng
Northwestern University
www.numis.northwestern.edu
847 491 3996
On Jan 22, 2014 3:00 AM, "Muhammad Sajjad" <sajjadpu at gmail.com> wrote:

>  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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