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Hi,

I'm optimized the structure and antiferromagnetic behavior of CuO with LSDA+U.
After that, I ran a non-optimizing scf calculation of the optimized structure, but got 0.0 magnetism on all atoms.
I've tried different options, such as giving the exact m_b as obtained by the optimization run, using the WAVECAR and CHGCAR of the optimized structure. All options give zero magnetism.
This is the INCAR:
general:
system = CuO AFM LDA+U
ICHARG=1
ISPIN=2
MAGMOM= 0.631 -0.631 -0.631 -0.631 0.631 0.631 0.631 -0.631 -0.126 -0.126 0.126 0.126 0.126 -0.126 -0.126 0.126
ENCUT = 700
ISMEAR =0; SIGMA = 0.1;
EDIFF=1e-6
LDAU=.TRUE.
LDAUTYPE=2
LDAUU=7.5 0.0
LDAUJ=0.0 0.0
LASPH =.TRUE.
LMAXMIX=4
LORBIT=11
IALGO=48


Thank you for your help!

Thank you for your answer. Not sure I understand though, my POSCAR file includes 16 atoms, so 16 values are required. I've also tried it with 1 or -1 values only, and got the same problem.

and then how would it know I'm looking for the AFM structure? I need to put minuses and pluses on specific values.

Hi,

I think you can still separate the ones with spin up and down with 0.631*4 -0.631*4 0.126*8
this would most probably work since I have calculated such a thing for CrN and it worked with 16*3 16*-3 32*0 in the MAGMOM line!