Dear WIEN2k users and developers, I am using wien2wannier to generate a tight-binding model for some rare-earth compound including Ce. Both spin-orbit coupling and spin-polarization have been included in my calculation. The following is my workflow:
1) Finish a scf calculation, then prepare_w2wdir wannier 2) init_w2w -up At this step, I have to specify the energy windows. 3) write_inwf -f wannier At this step, I have to input the minimal and maximal band indices exported from the previous step, then specify the projections of the Wannier functions. I want to project onto 5 Ce d orbitals, but I made two identical copies of projections, i.e.: Ce:d Ce:d One for spin-up, and the other for spin-dn, so in total there are 10 projections. I copied the generated file wannier.inwf to wannier.inwfup and wannier.inwfdn. Now both wannier.inwfup and .inwfdn have 10 projections, but actually there are only 5 orbitals without the spin degrees of freedom. Did I do it correctly? 4) Then I wrote a wannier.win file by myself, in which there are 10 *spinor* Wannier-function projections, and I set spinors=.true. (is this correct?). 5)With all the inputs generated from the previous steps, I re-run the lapw1 calculation on the full BZ mesh, run wannier90 -pp to generate .nnkp file, run w2w, and then finally wannier90: x lapw1 -up -p x lapw1 -dn -p x lapwso -up -p x wannier90 -pp x w2w -so -up -p x w2w -so -dn -p x wannier90 -so The above is my workflow of wien2wannier. The code seems to be running well, but I am not sure if I did everything correctly. In particular I am worried that there are 2 identical copies of the orbital projections in both wannier.inwfup and .inwfdn. I would like to make sure that it is correct. I would greatly appreciate your help. Best, Jianpeng
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