[Wien] [Wien2k] help for AFM calculations

[Laurence Marks]

Two guesses
1) You probably have the Lu 4f states incorrectly at the Fermi energy
giving a metal.
2) The Vasp optimized position might have incorrectly broken the spacegroup
symmetry so AFM won't work.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sun, Jan 12, 2020, 02:32 sha haozhi <shahaozhi1995 at outlook.com> wrote:

> Dear Wien2k experts and users,
>
> I was doing a antiferromagnetic calculation (LuFeO3 related P3 structure)
> using Wien2K 19.1 and confused by several questions. I would be very
> appreciated there is any suggestions. To be specific, some main parameters
> are listed as below:
>
> Normal spin-polarized calculation using runsp_lapw; RMT Lu2.2 Fe2.0 O1.4
> (smallest NN-DIS is 3.47547); RKmax = 7, lmax = 10; emin = -12, Gmax = 12;
> Fe3d U=0.294Ry, J=0
>
> (a)   Firstly I used GGA+U to run a full relaxation in VASP, and then
> used the CONTCAR (relaxed structure) to do scf calculations in Wien2K. The
> effective U values and spin order in Wien2K were set the same as those in
> VASP. I selected charge convergence to 0.0001 but after about 11 iterations
> the charge distance started to fluctuates between 0.01 and 0.1. By now, 56
> iterations has been done and :DIS = 0.0710826. I wonder if it is reasonable
> to only run scf in Wien2k using output structure of VASP relaxation, or I
> need to do relaxation in Wien2K? What may be the reason to block the
> convergence?
>
> (b)   When I turned to do a afm calculation, I put the NM structure (P-3)
> in the folder as struct_supergroup and invoked ‘x afminput’, a error
> happened:
>
> case.struct_supergroup present
>
> The super and subgroups are TRANSLATIONENGLEICH
>
> Found a symmetry operation:
>
> -1   0   0   0.00000
>
> 0  -1   0   0.00000
>
> 0   0  -1   0.00000
>
> rrot not found
>
> (In my case, Fe spin-up and Fe spin-down can be exchanged by an inversion
> center so I think the symmetry operation seems right). I don’t know what
> the message ‘rrot not found’ mean and how to correct it.
>
> Could some one help me understand my problems please?
>
> Thanks in advance.
>
>
>
> Haozhi Sha
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