HSE06 setup nullifies initial magnetic moments
Dear VASP community,
It is known from the literature that monoclinic alpha-phase of solid oxygen forms antiferromagnetic molecular crystal with ferromagnetic O2 molecules.
I have obtained the antiferromagnetic solution by standard PBE relaxation (with the tag LMAXMIX=4) of this structure, attached *.PBE files. The spin-polarized non-collinear setup lowered energy by approx. 100meV/at. compared to the non-spin-polarized one.
I wanted to start HSE06 spin-polarized relaxation from the already relaxed PBE structure from the final PBE-spin state. I was not able to do that with the LMAXMIX=4 tag, however (the job even did not started to run). Hence I was forced to remove this line, files *.HSE06 enclosed, leading to somewhat different structure: monoclinic angle beta 116deg. instead of 120deg. and zero magnetic state with HSE06 (and ferromagnetic PBE-state without LMAXMIX=4 line).
Is there any way to correctly reproduce the antiferromagnetic O2 state with HSE06?
Eva Pospisilova