This requires some advanced knowledge of group theory and special
considerations of the symmetry operations lost when introducing AFM order.
I recommend that you do NOT use runafm, but a regular spin-polarized
scf cycle using runsp. This does not need the AFM setup and you don't
need to run afminput.
You "fix" the afm ordering by instgen -ask and specifying the proper
up and dn moments for all your U atoms.
On 11/23/2017 10:37 AM, Jaafar Jalilian wrote:
Dear Prof. Blaha,
I am running wien2k version 2013 on a machine of type corei7 with
operating system Ubuntu 16.04, fortran compiler 2013 and math libraries mkl.
I am going to calculate electronic properties of the UO_2 crystal in
antiferromagnetic phase.
Spacegroup=225 Fm-3m
a=b=c=5.4 A^o
Atom1: U
Pos1: X=0.00 y=0.00 z=0.00
Atom2: O
Pos1: X=0.75 y=0.25 z=0.25
Pos2: X=0.25 y=0.75 z=0.75
How can I determine the rotation+ translation matrix in "x afminput"
step of calculations for UO_2 ?
Best Regards
Jaafar Jalilian
--
/Sincerely Yours/
Jaafar Jalilian
/Senior Researcher//
/
/Young Researchers and Elite Club, Islamic Azad University, Kermanshah,
Iran./
/https://www.researchgate.net/profile/Jaafar_Jalilian/?ev=hdr_xprf/
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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