[Wien] [Wien2k] help for AFM calculations

[sha haozhi]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200112/4a04df38/attachment.html>