I suggest you upgrade to Wien2k 12.1, unless you want to spend a lot of time making the fixes to the 11.1 source code that have already been corrected in 12.1.
I see the following possible problems that can be avoided by using 12.1 instead 11.1. In your step 4, you are using runsp_lapw for a "complex" calculation. If you look at the script "runsp_lapw" in 11.1, you should find that it always runs as a "normal" calculation unless you "manually" change it so that it runs as a "complex" calculation. An improvement was made in 12.1, so that the script "automatically" runs as a "complex" calculation when it detects the case.in1c file. I see that you are also using x opticc -so -up. See what is says for SRC_optic of version 12.1 on the updates page: http://www.wien2k.at/reg_user/updates/ On 2/11/2013 8:45 AM, prasenjit roy wrote: > Dear WIEN2k users and Prof. Blaha, > > > I am using WIEN11.1 version. While doing the XANES > and XMCD calculations I faced few problems, which I have arranged > below. I searched the mailing list, and also the Exercise11.pdf > <http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Exercises_11.pdf> > > but did not find the appropriate solution. My System is Fe2P, S.grp - > 189. Metallic. Unitcell contains 6 Fe (Fe1: 3g, Fe2: 3f site) and 3 > P(P1: 2c, P2:1b). > > 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? > > 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 )? > > 3. Is the Energy window in case.inxs depends on EMAX, > NBANDS in case.in1c? > > 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 more accurate calculation, should I use > core-hole approach for XMCD, as suggested here > <http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Ambrosch-Draxl_optics_bse.pdf>? > > Thank you very much In Advance. > > > With Regards, > Prasenjit Roy > Radboud University > Nijmegen > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/91b7da2e/attachment.htm>