Re: [Wien] QTL quantization axis for Y_lm orbitals

Dear Prof Blaha, dear All, I think QTL provides squared wave function coefficients, which are real numbers. Can we get the complex coefficients, before squaring? The phase might matter in some properties, such as optical matrix elements. I explain in more detail. We can assume some Psi = A|s>

Re: [Wien] QTL quantization axis for Y_lm orbitals

Hi, In lapw2 there is an input option ALM (use x lapw2 -alm), which would write the A_lm, B_lm, as well as the radial wf. into a file. optical matrix elements: They are calculated anyway in optics. Regards Am 16.01.2023 um 17:13 schrieb pluto via Wien: Dear Prof Blaha, dear All, I think Q

Re: [Wien] QTL quantization axis for Y_lm orbitals

Dear Prof. Blaha, Thank you for the quick answer. I am thinking more of a circular dichroism in photoemission, intuitive approximate orbital-resolved description in some simple cases. For this one needs the quantization axis (the z-axis) along the incoming light (this is possible in QTL, as w