run:
x lapwdm -up -so and check the case.scfdmup file.
On 02/28/2018 11:50 AM, Md. Fhokrul Islam wrote:
Hi Prof Blaha and Wien2k users,
I am interested in calculating expectation values of different
components of spin operator for a given quantization direction for a
surface calculation. More specifically, if I set quantization along some
in-plane direction, say along x-axis (in case.inso file), how can I
obtain the expectation value of out-of-plane component <Sz> from Wien2k
calculations? Is it saved in some output file?
Thanks,
Fhokrul
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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