mfechner

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....

Dear Sabrina, first thanks for your INPUT. Here my accessment the unit of the Chi2 should be distance/voltage so in CGS we have this in statV/cm and the conversion goes by 5.8300410-8 cm/statV== 1 (BohrRadiusElectroncharge)/HartreeEnergy so then to go from cm/statV == 0.0000333564 m/V which is different than 4 [Pi]/3000=0.00418879 so how does this value come about? In any case also followed your suggestion with the exciting tutorial and the slides from CECAM and indeed it looks like that the units...

Dear users, I guess there was somehow this question already but somehow I could not resolve it for myself. So what is the unit of the nonlinear coefficients in elk given in CHI_2WWW_abc.OUT? So, I thought there are given in pm/V just in atomic units which would mean that we would have a0*e/Eh (a0= Bohrradius e=electroncharge and Eh Hartree energy) as a conversion factor, which would mean to go to SI we have to multiply by 1.9446. However, this seems to be way to small as if I take the GaAs example...

At least the 0 displacement offset sounds for me like a symmetry issues. Could you shift off your k-grid to the magic center point via vkloff 0.25 0.5 0.625 and then see if the curve becomes smooth best Michael

May I ask how your AFM setting looks like ? best Michael