[Wien] Problem in Optimization of an AFM structure
Laurence Marks
L-marks at northwestern.edu
Wed Jan 22 15:08:50 CET 2014
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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