Dear Zongyi The projections block in this example contains 12 projection functions. The first four lines correspond to s-orbitals centred on Si-Si bonds; the fifth line corresponds to 8 sp3 hybrid orbitals centred on the two Si atoms in the unit cell (4 on each). For calculating MLWFs for the 4 valence bands only, the first 4 projections are selected (projections 1-4 in the list); for calculating MLWFs for the composite group of 4 valence bands and 4 lowest-lying conduction bands, the 8 sp3 hybrid orbitals are selected (projections 5-12 in the list, although I understand your confusion because these are compressed into a single entry in the input file). Hope this helps, Arash
— Professor Arash Mostofi Department of Materials Imperial College London On 18 Jun 2024, at 08:32, wangzon...@mail.ustc.edu.cn wrote: Dear all I am puzzle in how to write the parameter of select_projections when calculate the valance band. This is part of the program given by Wannier90 tutorial_12 begin projections !! !! Bond-centred s-orbitals f=-0.125,-0.125, 0.375:s f= 0.375,-0.125,-0.125:s f=-0.125, 0.375,-0.125:s f=-0.125,-0.125,-0.125:s !! !! Atom-centred sp3-orbitals Si:sp3 end projections !! (1) Valence bands num_wann = 4 select_projections 1 2 3 4 dis_froz_max = 6.5 dis_win_max = 6.5 !! !! (2) Valence + conduction bands !! num_wann = 8 !! select_projections 5-12 !! dis_froz_max = 6.5 !! dis_win_max = 17.0 I can't understand why the program select select_projections 1 2 3 4 when calculating valance band, while choose select_projections 5-12 to calculate valence and conduction bands? Which file can tell me the mean of the labels, so that I can write select_projections correctly? Could you please help me? Thank you very much! Zongyi Wang _______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org<mailto:Wannier@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/wannier
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