Hi all,I have just started doing spin dependent LDOS calculations on CrN, a simple rock salt structure. I get good correlation with published data, but a noticeable loss of fine structure compared with non-spin dependent calculations of the same size. I have already established the parameters which give the level of fine structure i'm after with the non-spin dependent case, and I'm simply repeating the calculation with the SPIN card added (repeating twice, of course, with SPIN 2 then SPIN -2). The "resolution" of the plot decreases.
Is this a natural manifestation of the SPIN card? Is it simply a case of making the calculation bigger to get better resolution?I should add I'm only interested in obtaining the spin up and spin down LDOS and XANES.
I include an example of one of my feff.inp files. Please point out if i'm being too simplistic in my approach to these calculations (I have a suspicion there must be more to it than this).
Also, I had sent out a question in an earlier email about the modular feff 8.2 version which can run in parallel, and i didn't get any response. The manual says that its still 'experimental'. Is there serious problems with it or does it currently run reasonably reliably? We're interested in obtaining the modular version but only if it is non-troublesome!! . Any comments at all would be appreciated.
Thanks for any response,Dave Eustace
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