Dear Abinit Community,
Currenlty I am working in a system with Fe atoms using antiferromagnetism, the so called “single-layer antiferromagnetic (afmI) face centered tetragonal (fct) state”. The results of the lattice parameters and elastic constants agree well with literature. Details of the calculation can be found on the attached log file (AFM_Fe.log)
Now I am trying to check the influence of a substitutional Cr atom in such system, so one Fe atom is replaced by Cr. Unfortunately, abinit gives the following error when the simulation is run (see also attached log file, AFM_Fe_Cr.log):
chkinp: Checking input parameters for consistency, jdtset= 1. When nsppol==1 and nspden==2, at least one of the symmetry operations must be anti-ferromagnetic (symafm=-1), in order to deduce the spin-down density from the spin-up density. --- !ERROR src_file: m_chkinp.F90 src_line: 2939 mpi_rank: 0 message: | However, it is observed that none of the symmetry operations is anti-ferromagnetic. Action: Check the atomic positions, the input variables spinat, symrel, tnons, symafm. In case your system is not antiferromagnetic (it might be ferrimagnetic ...), you must use nsppol=2 with nspden=2 (the latter being the default when nsppol=2).
The initial spins are kept the same as for the case of pure Fe, so I do not really understand why the anti-ferromagnetic symmetry is broken.
Any comments/suggestions are much appreciated.