> 1. For XANES: If my structure file contains atoms with > multicplicity > 1 (in my case, 3), then after making the supercell > (1x1x2), if I remove one 1s electron from Fe1, it actually creating 3 > core-holes instead of 1 (inside the supercell). So How should I create > the case.struct file at the first place?
You have to break symmetry and split a position off, so that you have only one atom with a core hole. PS: 18 atom supercells could be a bit small, but one can start with it... > 2. For obtaining XANES without core-hole, { and also with > core-hole } do I need to create k-points over the whole BZ ( in chapter > 8.16 of UG (pp 156), it is written that for X-ray ABS spectra, > eigenvalue must be calculated over whole BZ )? For XANES you don't need a full k-mesh. For XMCD I do not know, but would be surprised .... > 3. Is the Energy window in case.inxs depends on EMAX, > NBANDS in case.in1c? Of course. Without eigenvalues in this energy region, you cannot calculate XANES ..... > 4. For XMCD, I need only K-edge . Even for that should I > do SO calculation? If yes, as far as I understood, the lineup of steps > will look like this after creating the unit-cell,:: a) Init_lapw ; b) > Initso_lapw (or, symmetso -c ?); c) runsp_lapw -so ; d) x kgen -so ; e) > put FERMI in case.in2c ; f) runsp_lapw -so -c -s lapw1 -e lcore ; g) x > opticc -so -up ; h) x joint -up ; i) x kram -up . For XMCD you always need SO. PS: don't worry about runsp_lapw in 11.1 or 12.1 and "complex". It should be ok. -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671