mfechner

Dear all, Is it possible to calculate the diamagnetic susceptibility of insulators within ELK by simply applying a finite magnetic field, then computing the LSJ expectation values, and finally taking the ratio of the total magnetization to the applied field to obtain χ? I recently tried this for diamond, but the χ value I obtained (~10⁻¹⁰) is much smaller than the experimental value, despite carefully checking all the units. Any thoughts on this? Thanks, Michael

Dear Mingsue, could I checked the symmetry of your calculation and got the following SHG tensor see attached png. So in principle the components xyy and yyx seems there to be forbidden so could it be that you looking at numerical noise. Can you check please the size of the allowed components and post them? best Michael

Dear Ming Su, could you provide more details here, what do you mean by not equal and which system (structure) do you calcululate? best wishes Michael

Dear Ming Su, could you provide more details here, what do you mean by not equal and which system (structure) do you calcululate? best wishes Michael

Dear Zhiwei, its tesseral spherical harmonic, so it is consistent with all other usage in the code. best wishes Michael PS: Remember that if you use the switch lmirep the columns are done with the adapted projections!

Okay Zhao, I played around with your input cards and came to the following conclusions: There exist two magnetic states which elk can converge in the case of no-ls coupling. These are a high spin state (4+ mub on Fe) and another low spin state (1 mub on Fe). This depends a little bit on the U you apply. Increasing your U always induced the second state. I think now once you switch on LS coupling you may modify the bands structure and hence the low spin state becomes favored, which moment even becomes...

Dear Zhao, could you try linear mixing instead so set mixtype 1 and then reduce the mixing betamax 0.3 best michael

Dear Zhao, I would first check if you need a dft+u calculation here. Is this system an insulator? How large is the DFT-noSC gap. If it is an insulator and the gap is already small, it might be closed by the LS-coupling and then it will be hard to find the insulating AFM solution. If this is not the case, I would suggest checking to start with larger fields instead of 0.01 maybe start with 1 and set reducebf 0.9 so the field is kept longer on. This might help to achieve convergence of the AFM state....