On 03/17/2016 02:54 PM, Santu Baidya wrote: > There is module kpath to plot the energy bands coloured by the > expectation value of the spin along : > > " Error: Problem opening input file wannier.spn Error on node 0: > examine the output/error files for details" > > Can anyone please help me to overcome this problem. Does > wien2wannier support spin as a function of k vector information to > write?
Short answer: no. In general, the new postw90 offers quite a lot of functionality that, unfortunately, wien2wannier/Wien2k does not support. As for case.spn specifically, the Wannier90 user's guide tells me: write_spn – Set to .true. to write out the matrix elements of S between Bloch states (non-collinear spin calculation only). I am not sure I understand why that would be useful only for a non-collinear calculation. I do not think that Wien2k provides this data directly, but it seems like it should be doable (with SOC, of course). Elias -- Elias Assmann Wien2Wannier: maximally localized Wannier functions from linearized augmented plane waves <http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/>
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